diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index 0e42635244..59a937faba 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -38,6 +38,7 @@ src/ML-HDNNP/* @singraber src/ML-IAP/* @athomps src/ML-PACE/* @yury-lysogorskiy src/ML-POD/* @exapde +src/ML-UF3/* @monk-04 src/MOFFF/* @hheenen src/MOLFILE/* @akohlmey src/NETCDF/* @pastewka @@ -58,7 +59,8 @@ src/VTK/* @rbberger # individual files in packages src/GPU/pair_vashishta_gpu.* @andeplane -src/KOKKOS/pair_vashishta_kokkos.* @andeplane +src/KOKKOS/pair_vashishta_kokkos.* @andeplane @stanmoore1 +src/KOSSOS/pair_pod_kokkos.* @exapde @stanmoore1 src/MANYBODY/pair_vashishta_table.* @andeplane src/MANYBODY/pair_atm.* @sergeylishchuk src/MANYBODY/pair_nb3b_screened.* @flodesani @@ -72,6 +74,8 @@ src/MC/fix_sgcmc.* @athomps src/REAXFF/compute_reaxff_atom.* @rbberger src/KOKKOS/compute_reaxff_atom_kokkos.* @rbberger src/REPLICA/fix_pimd_langevin.* @Yi-FanLi +src/DPD-BASIC/pair_dpd_coul_slater_long.* @Eddy-Barraud +src/GPU/pair_dpd_coul_slater_long.* @Eddy-Barraud # core LAMMPS classes src/lammps.* @sjplimp diff --git a/.gitignore b/.gitignore index 4faef4b8db..d96f0b4b5f 100644 --- a/.gitignore +++ b/.gitignore @@ -43,12 +43,12 @@ Thumbs.db #cmake /build* -/CMakeCache.txt -/CMakeFiles/ -/Testing +CMakeCache.txt +CMakeFiles /Makefile -/Testing -/cmake_install.cmake +Testing +Temporary +cmake_install.cmake /lmp out/Debug out/RelWithDebInfo @@ -60,3 +60,4 @@ src/Makefile.package.settings-e /cmake/build/x64-Debug-Clang /install/x64-GUI-MSVC /install +.Rhistory diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f87c92396f..fbe56e99a1 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -23,6 +23,7 @@ project(lammps CXX) set(SOVERSION 0) get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG) +include(GNUInstallDirs) get_filename_component(LAMMPS_DIR ${CMAKE_CURRENT_SOURCE_DIR}/.. ABSOLUTE) get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE) # collect all executables and shared libs in the top level build folder @@ -203,12 +204,12 @@ option(BUILD_LAMMPS_GUI "Build and install the LAMMPS GUI" OFF) # Support using clang-tidy for C++ files with selected options set(ENABLE_CLANG_TIDY OFF CACHE BOOL "Include clang-tidy processing when compiling") if(ENABLE_CLANG_TIDY) - set(CMAKE_CXX_CLANG_TIDY "clang-tidy;-checks=-*,performance-trivially-destructible,performance-unnecessary-copy-initialization,performance-unnecessary-value-param,readability-redundant-control-flow,readability-redundant-declaration,readability-redundant-function-ptr-dereference,readability-redundant-member-init,readability-redundant-string-cstr,readability-redundant-string-init,readability-simplify-boolean-expr,readability-static-accessed-through-instance,readability-static-definition-in-anonymous-namespace,modernize-use-override,modernize-use-bool-literals,modernize-use-emplace,modernize-return-braced-init-list,modernize-use-equals-default,modernize-use-equals-delete,modernize-replace-random-shuffle,modernize-deprecated-headers,modernize-use-nullptr,modernize-use-noexcept,modernize-redundant-void-arg;-fix;-header-filter=.*,header-filter=library.h,header-filter=fmt/*.h" CACHE STRING "clang-tidy settings") + set(CMAKE_CXX_CLANG_TIDY "clang-tidy;-checks=-*,performance-trivially-destructible,performance-unnecessary-copy-initialization,performance-unnecessary-value-param,readability-redundant-control-flow,readability-redundant-declaration,readability-redundant-function-ptr-dereference,readability-redundant-member-init,readability-redundant-string-cstr,readability-redundant-string-init,readability-simplify-boolean-expr,readability-static-accessed-through-instance,readability-static-definition-in-anonymous-namespace,readability-qualified-auto,misc-unused-parameters,modernize-deprecated-ios-base-aliases,modernize-loop-convert,modernize-shrink-to-fit,modernize-use-auto,modernize-use-using,modernize-use-override,modernize-use-bool-literals,modernize-use-emplace,modernize-return-braced-init-list,modernize-use-equals-default,modernize-use-equals-delete,modernize-replace-random-shuffle,modernize-deprecated-headers,modernize-use-nullptr,modernize-use-noexcept,modernize-redundant-void-arg;-fix;-header-filter=.*,header-filter=library.h,header-filter=fmt/*.h" CACHE STRING "clang-tidy settings") else() unset(CMAKE_CXX_CLANG_TIDY CACHE) endif() -include(GNUInstallDirs) + file(GLOB ALL_SOURCES CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/[^.]*.cpp) file(GLOB MAIN_SOURCES CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/main.cpp) list(REMOVE_ITEM ALL_SOURCES ${MAIN_SOURCES}) @@ -256,6 +257,7 @@ set(STANDARD_PACKAGES DRUDE EFF ELECTRODE + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX @@ -281,10 +283,11 @@ set(STANDARD_PACKAGES ML-HDNNP ML-IAP ML-PACE + ML-POD ML-QUIP ML-RANN ML-SNAP - ML-POD + ML-UF3 MOFFF MOLECULE MOLFILE @@ -303,6 +306,7 @@ set(STANDARD_PACKAGES REACTION REAXFF REPLICA + RHEO RIGID SCAFACOS SHOCK @@ -407,6 +411,7 @@ pkg_depends(CG-DNA ASPHERE) pkg_depends(ELECTRODE KSPACE) pkg_depends(EXTRA-MOLECULE MOLECULE) pkg_depends(MESONT MOLECULE) +pkg_depends(RHEO BPM) # detect if we may enable OpenMP support by default set(BUILD_OMP_DEFAULT OFF) @@ -547,7 +552,7 @@ else() endif() foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE NETCDF - PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON) + PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON RHEO) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() @@ -689,7 +694,7 @@ endif() # packages which selectively include variants based on enabled styles # e.g. accelerator packages ###################################################################### -foreach(PKG_WITH_INCL CORESHELL DPD-SMOOTH MC MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) +foreach(PKG_WITH_INCL CORESHELL DPD-BASIC DPD-SMOOTH MC MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() @@ -937,6 +942,7 @@ message(STATUS "<<< Compilers and Flags: >>> -- C++ Compiler: ${CMAKE_CXX_COMPILER} Type: ${CMAKE_CXX_COMPILER_ID} Version: ${CMAKE_CXX_COMPILER_VERSION} + C++ Standard: ${CMAKE_CXX_STANDARD} C++ Flags: ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}} Defines: ${DEFINES}") get_target_property(OPTIONS lammps COMPILE_OPTIONS) diff --git a/cmake/Modules/Packages/DPD-BASIC.cmake b/cmake/Modules/Packages/DPD-BASIC.cmake new file mode 100644 index 0000000000..b92d4b56a1 --- /dev/null +++ b/cmake/Modules/Packages/DPD-BASIC.cmake @@ -0,0 +1,9 @@ +# pair style dpd/coul/slater/long may only be installed if also KSPACE is installed +if(NOT PKG_KSPACE) + get_property(LAMMPS_PAIR_HEADERS GLOBAL PROPERTY PAIR) + list(REMOVE_ITEM LAMMPS_PAIR_HEADERS ${LAMMPS_SOURCE_DIR}/DPD-BASIC/pair_dpd_coul_slater_long.h) + set_property(GLOBAL PROPERTY PAIR "${LAMMPS_PAIR_HEADERS}") + get_target_property(LAMMPS_SOURCES lammps SOURCES) + list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/DPD-BASIC/pair_dpd_coul_slater_long.cpp) + set_property(TARGET lammps PROPERTY SOURCES "${LAMMPS_SOURCES}") +endif() diff --git a/cmake/Modules/Packages/ML-QUIP.cmake b/cmake/Modules/Packages/ML-QUIP.cmake index 5cb5a0967e..9106ff54ef 100644 --- a/cmake/Modules/Packages/ML-QUIP.cmake +++ b/cmake/Modules/Packages/ML-QUIP.cmake @@ -27,7 +27,7 @@ if(DOWNLOAD_QUIP) 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 "${temp}CFLAGS += -fPIC -Wno-return-mismatch \nCPLUSPLUSFLAGS += -fPIC -Wno-return-mismatch\nAR_ADD=src\n") set(temp "${temp}MATH_LINKOPTS=") foreach(flag ${BLAS_LIBRARIES}) set(temp "${temp} ${flag}") diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index b1a4f3cc72..8312589478 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -1,5 +1,9 @@ # Plumed2 support for PLUMED package +# for supporting multiple concurrent plumed2 installations for debugging and testing +set(PLUMED_SUFFIX "" CACHE STRING "Suffix for Plumed2 library") +mark_as_advanced(PLUMED_SUFFIX) + if(BUILD_MPI) set(PLUMED_CONFIG_MPI "--enable-mpi") set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER}) @@ -21,9 +25,11 @@ else() set(PLUMED_CONFIG_OMP "--disable-openmp") endif() -set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.8.3/plumed-src-2.8.3.tgz" +# Note: must also adjust check for supported API versions in +# fix_plumed.cpp when version changes from v2.n.x to v2.n+1.y +set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.9.1/plumed-src-2.9.1.tgz" CACHE STRING "URL for PLUMED tarball") -set(PLUMED_MD5 "76d23cd394eba9e6530316ed1184e219" CACHE STRING "MD5 checksum of PLUMED tarball") +set(PLUMED_MD5 "c3b2d31479c1e9ce211719d40e9efbd7" CACHE STRING "MD5 checksum of PLUMED tarball") mark_as_advanced(PLUMED_URL) mark_as_advanced(PLUMED_MD5) @@ -151,15 +157,15 @@ else() file(MAKE_DIRECTORY ${INSTALL_DIR}/include) else() find_package(PkgConfig REQUIRED) - pkg_check_modules(PLUMED REQUIRED plumed) + pkg_check_modules(PLUMED REQUIRED plumed${PLUMED_SUFFIX}) add_library(LAMMPS::PLUMED INTERFACE IMPORTED) if(PLUMED_MODE STREQUAL "STATIC") - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static) + include(${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/src/lib/Plumed.cmake.static) elseif(PLUMED_MODE STREQUAL "SHARED") - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared) + include(${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/src/lib/Plumed.cmake.shared) elseif(PLUMED_MODE STREQUAL "RUNTIME") - set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime) + set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${PLUMED_SUFFIX}Kernel${CMAKE_SHARED_LIBRARY_SUFFIX}") + include(${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/src/lib/Plumed.cmake.runtime) endif() set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}") set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_INCLUDE_DIRS}") diff --git a/cmake/Modules/Packages/RHEO.cmake b/cmake/Modules/Packages/RHEO.cmake new file mode 100644 index 0000000000..be8c22877b --- /dev/null +++ b/cmake/Modules/Packages/RHEO.cmake @@ -0,0 +1,2 @@ +find_package(GSL 2.7 REQUIRED) +target_link_libraries(lammps PRIVATE GSL::gsl) diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake index ff595d3c8f..a72ce17e1b 100644 --- a/cmake/Modules/Testing.cmake +++ b/cmake/Modules/Testing.cmake @@ -102,9 +102,9 @@ endif() ####################################### # select code sanitizer options ####################################### -set(ENABLE_SANITIZER "none" CACHE STRING "Select a code sanitizer option (none (default), address, leak, thread, undefined)") +set(ENABLE_SANITIZER "none" CACHE STRING "Select a code sanitizer option (none (default), address, hwaddress, leak, thread, undefined)") mark_as_advanced(ENABLE_SANITIZER) -set(ENABLE_SANITIZER_VALUES none address leak thread undefined) +set(ENABLE_SANITIZER_VALUES none address hwaddress leak thread undefined) set_property(CACHE ENABLE_SANITIZER PROPERTY STRINGS ${ENABLE_SANITIZER_VALUES}) validate_option(ENABLE_SANITIZER ENABLE_SANITIZER_VALUES) string(TOLOWER ${ENABLE_SANITIZER} ENABLE_SANITIZER) diff --git a/cmake/packaging/build_linux_tgz.sh b/cmake/packaging/build_linux_tgz.sh index 48e3017f61..ea2fb7fb10 100755 --- a/cmake/packaging/build_linux_tgz.sh +++ b/cmake/packaging/build_linux_tgz.sh @@ -59,12 +59,14 @@ done echo "Set up wrapper script" MYDIR=$(dirname "$0") +cp ${MYDIR}/xdg-open ${DESTDIR}/bin cp ${MYDIR}/linux_wrapper.sh ${DESTDIR}/bin for s in ${DESTDIR}/bin/* do \ EXE=$(basename $s) test ${EXE} = linux_wrapper.sh && continue test ${EXE} = qt.conf && continue + test ${EXE} = xdg-open && continue ln -s bin/linux_wrapper.sh ${DESTDIR}/${EXE} done diff --git a/cmake/packaging/linux_wrapper.sh b/cmake/packaging/linux_wrapper.sh index a679030188..b777c09eb1 100755 --- a/cmake/packaging/linux_wrapper.sh +++ b/cmake/packaging/linux_wrapper.sh @@ -4,15 +4,17 @@ # reset locale to avoid problems with decimal numbers export LC_ALL=C -BASEDIR=$(dirname "$0") -EXENAME=$(basename "$0") +BASEDIR="$(dirname "$0")" +EXENAME="$(basename "$0")" + +PATH="${BASEDIR}/bin:${PATH}" # append to LD_LIBRARY_PATH to prefer local (newer) libs -LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:${BASEDIR}/lib +LD_LIBRARY_PATH="${LD_LIBRARY_PATH}:${BASEDIR}/lib" # set some environment variables for LAMMPS etc. -LAMMPS_POTENTIALS=${BASEDIR}/share/lammps/potentials -MSI2LMP_LIBRARY=${BASEDIR}/share/lammps/frc_files -export LD_LIBRARY_PATH LAMMPS_POTENTIALS MSI2LMP_LIBRARY +LAMMPS_POTENTIALS="${BASEDIR}/share/lammps/potentials" +MSI2LMP_LIBRARY="${BASEDIR}/share/lammps/frc_files" +export LD_LIBRARY_PATH LAMMPS_POTENTIALS MSI2LMP_LIBRARY PATH exec "${BASEDIR}/bin/${EXENAME}" "$@" diff --git a/cmake/packaging/xdg-open b/cmake/packaging/xdg-open new file mode 100755 index 0000000000..d282bb3d11 --- /dev/null +++ b/cmake/packaging/xdg-open @@ -0,0 +1,1074 @@ +#!/usr/bin/sh +#--------------------------------------------- +# xdg-open +# +# Utility script to open a URL in the registered default application. +# +# Refer to the usage() function below for usage. +# +# Copyright 2009-2010, Fathi Boudra +# Copyright 2009-2016, Rex Dieter +# Copyright 2006, Kevin Krammer +# Copyright 2006, Jeremy White +# +# LICENSE: +# +# Permission is hereby granted, free of charge, to any person obtaining a +# copy of this software and associated documentation files (the "Software"), +# to deal in the Software without restriction, including without limitation +# the rights to use, copy, modify, merge, publish, distribute, sublicense, +# and/or sell copies of the Software, and to permit persons to whom the +# Software is furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included +# in all copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS +# OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL +# THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR +# OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, +# ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR +# OTHER DEALINGS IN THE SOFTWARE. +# +#--------------------------------------------- + +NEW_LIBRARY_PATH="/usr/local/lib64" +for s in $(echo $LD_LIBRARY_PATH | sed -e 's/:/ /g') +do \ + echo $s | grep LAMMPS_GUI > /dev/null || NEW_LIBRARY_PATH="${NEW_LIBRARY_PATH}:$s" +done +export LD_LIBRARY_PATH="${NEW_LIBRARY_PATH}" +unset NEW_LIBRARY_PATH + +manualpage() +{ +cat << _MANUALPAGE +Name + + xdg-open - opens a file or URL in the user's preferred + application + +Synopsis + + xdg-open { file | URL } + + xdg-open { --help | --manual | --version } + +Description + + xdg-open opens a file or URL in the user's preferred + application. If a URL is provided the URL will be opened in the + user's preferred web browser. If a file is provided the file + will be opened in the preferred application for files of that + type. xdg-open supports file, ftp, http and https URLs. + + xdg-open is for use inside a desktop session only. It is not + recommended to use xdg-open as root. + +Options + + --help + Show command synopsis. + + --manual + Show this manual page. + + --version + Show the xdg-utils version information. + +Exit Codes + + An exit code of 0 indicates success while a non-zero exit code + indicates failure. The following failure codes can be returned: + + 1 + Error in command line syntax. + + 2 + One of the files passed on the command line did not + exist. + + 3 + A required tool could not be found. + + 4 + The action failed. + +See Also + + xdg-mime(1), xdg-settings(1), MIME applications associations + specification + +Examples + +xdg-open 'http://www.freedesktop.org/' + + Opens the freedesktop.org website in the user's default + browser. + +xdg-open /tmp/foobar.png + + Opens the PNG image file /tmp/foobar.png in the user's default + image viewing application. +_MANUALPAGE +} + +usage() +{ +cat << _USAGE + xdg-open - opens a file or URL in the user's preferred + application + +Synopsis + + xdg-open { file | URL } + + xdg-open { --help | --manual | --version } + +_USAGE +} + +#@xdg-utils-common@ + +#---------------------------------------------------------------------------- +# Common utility functions included in all XDG wrapper scripts +#---------------------------------------------------------------------------- + +DEBUG() +{ + [ -z "${XDG_UTILS_DEBUG_LEVEL}" ] && return 0; + [ ${XDG_UTILS_DEBUG_LEVEL} -lt $1 ] && return 0; + shift + echo "$@" >&2 +} + +# This handles backslashes but not quote marks. +first_word() +{ + read first rest + echo "$first" +} + +#------------------------------------------------------------- +# map a binary to a .desktop file +binary_to_desktop_file() +{ + search="${XDG_DATA_HOME:-$HOME/.local/share}:${XDG_DATA_DIRS:-/usr/local/share:/usr/share}" + binary="`which "$1"`" + binary="`readlink -f "$binary"`" + base="`basename "$binary"`" + IFS=: + for dir in $search; do + unset IFS + [ "$dir" ] || continue + [ -d "$dir/applications" ] || [ -d "$dir/applnk" ] || continue + for file in "$dir"/applications/*.desktop "$dir"/applications/*/*.desktop "$dir"/applnk/*.desktop "$dir"/applnk/*/*.desktop; do + [ -r "$file" ] || continue + # Check to make sure it's worth the processing. + grep -q "^Exec.*$base" "$file" || continue + # Make sure it's a visible desktop file (e.g. not "preferred-web-browser.desktop"). + grep -Eq "^(NoDisplay|Hidden)=true" "$file" && continue + command="`grep -E "^Exec(\[[^]=]*])?=" "$file" | cut -d= -f 2- | first_word`" + command="`which "$command"`" + if [ x"`readlink -f "$command"`" = x"$binary" ]; then + # Fix any double slashes that got added path composition + echo "$file" | sed -e 's,//*,/,g' + return + fi + done + done +} + +#------------------------------------------------------------- +# map a .desktop file to a binary +desktop_file_to_binary() +{ + search="${XDG_DATA_HOME:-$HOME/.local/share}:${XDG_DATA_DIRS:-/usr/local/share:/usr/share}" + desktop="`basename "$1"`" + IFS=: + for dir in $search; do + unset IFS + [ "$dir" ] && [ -d "$dir/applications" ] || [ -d "$dir/applnk" ] || continue + # Check if desktop file contains - + if [ "${desktop#*-}" != "$desktop" ]; then + vendor=${desktop%-*} + app=${desktop#*-} + if [ -r $dir/applications/$vendor/$app ]; then + file_path=$dir/applications/$vendor/$app + elif [ -r $dir/applnk/$vendor/$app ]; then + file_path=$dir/applnk/$vendor/$app + fi + fi + if test -z "$file_path" ; then + for indir in "$dir"/applications/ "$dir"/applications/*/ "$dir"/applnk/ "$dir"/applnk/*/; do + file="$indir/$desktop" + if [ -r "$file" ]; then + file_path=$file + break + fi + done + fi + if [ -r "$file_path" ]; then + # Remove any arguments (%F, %f, %U, %u, etc.). + command="`grep -E "^Exec(\[[^]=]*])?=" "$file_path" | cut -d= -f 2- | first_word`" + command="`which "$command"`" + readlink -f "$command" + return + fi + done +} + +#------------------------------------------------------------- +# Exit script on successfully completing the desired operation + +exit_success() +{ + if [ $# -gt 0 ]; then + echo "$@" + echo + fi + + exit 0 +} + + +#----------------------------------------- +# Exit script on malformed arguments, not enough arguments +# or missing required option. +# prints usage information + +exit_failure_syntax() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + echo "Try 'xdg-open --help' for more information." >&2 + else + usage + echo "Use 'man xdg-open' or 'xdg-open --manual' for additional info." + fi + + exit 1 +} + +#------------------------------------------------------------- +# Exit script on missing file specified on command line + +exit_failure_file_missing() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 2 +} + +#------------------------------------------------------------- +# Exit script on failure to locate necessary tool applications + +exit_failure_operation_impossible() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 3 +} + +#------------------------------------------------------------- +# Exit script on failure returned by a tool application + +exit_failure_operation_failed() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 4 +} + +#------------------------------------------------------------ +# Exit script on insufficient permission to read a specified file + +exit_failure_file_permission_read() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 5 +} + +#------------------------------------------------------------ +# Exit script on insufficient permission to write a specified file + +exit_failure_file_permission_write() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 6 +} + +check_input_file() +{ + if [ ! -e "$1" ]; then + exit_failure_file_missing "file '$1' does not exist" + fi + if [ ! -r "$1" ]; then + exit_failure_file_permission_read "no permission to read file '$1'" + fi +} + +check_vendor_prefix() +{ + file_label="$2" + [ -n "$file_label" ] || file_label="filename" + file=`basename "$1"` + case "$file" in + [[:alpha:]]*-*) + return + ;; + esac + + echo "xdg-open: $file_label '$file' does not have a proper vendor prefix" >&2 + echo 'A vendor prefix consists of alpha characters ([a-zA-Z]) and is terminated' >&2 + echo 'with a dash ("-"). An example '"$file_label"' is '"'example-$file'" >&2 + echo "Use --novendor to override or 'xdg-open --manual' for additional info." >&2 + exit 1 +} + +check_output_file() +{ + # if the file exists, check if it is writeable + # if it does not exists, check if we are allowed to write on the directory + if [ -e "$1" ]; then + if [ ! -w "$1" ]; then + exit_failure_file_permission_write "no permission to write to file '$1'" + fi + else + DIR=`dirname "$1"` + if [ ! -w "$DIR" ] || [ ! -x "$DIR" ]; then + exit_failure_file_permission_write "no permission to create file '$1'" + fi + fi +} + +#---------------------------------------- +# Checks for shared commands, e.g. --help + +check_common_commands() +{ + while [ $# -gt 0 ] ; do + parm="$1" + shift + + case "$parm" in + --help) + usage + echo "Use 'man xdg-open' or 'xdg-open --manual' for additional info." + exit_success + ;; + + --manual) + manualpage + exit_success + ;; + + --version) + echo "xdg-open 1.1.3+" + exit_success + ;; + esac + done +} + +check_common_commands "$@" + +[ -z "${XDG_UTILS_DEBUG_LEVEL}" ] && unset XDG_UTILS_DEBUG_LEVEL; +if [ ${XDG_UTILS_DEBUG_LEVEL-0} -lt 1 ]; then + # Be silent + xdg_redirect_output=" > /dev/null 2> /dev/null" +else + # All output to stderr + xdg_redirect_output=" >&2" +fi + +#-------------------------------------- +# Checks for known desktop environments +# set variable DE to the desktop environments name, lowercase + +detectDE() +{ + # see https://bugs.freedesktop.org/show_bug.cgi?id=34164 + unset GREP_OPTIONS + + if [ -n "${XDG_CURRENT_DESKTOP}" ]; then + case "${XDG_CURRENT_DESKTOP}" in + # only recently added to menu-spec, pre-spec X- still in use + Cinnamon|X-Cinnamon) + DE=cinnamon; + ;; + ENLIGHTENMENT) + DE=enlightenment; + ;; + # GNOME, GNOME-Classic:GNOME, or GNOME-Flashback:GNOME + GNOME*) + DE=gnome; + ;; + KDE) + DE=kde; + ;; + DEEPIN|Deepin|deepin) + DE=deepin; + ;; + LXDE) + DE=lxde; + ;; + LXQt) + DE=lxqt; + ;; + MATE) + DE=mate; + ;; + XFCE) + DE=xfce + ;; + X-Generic) + DE=generic + ;; + esac + fi + + if [ x"$DE" = x"" ]; then + # classic fallbacks + if [ x"$KDE_FULL_SESSION" != x"" ]; then DE=kde; + elif [ x"$GNOME_DESKTOP_SESSION_ID" != x"" ]; then DE=gnome; + elif [ x"$MATE_DESKTOP_SESSION_ID" != x"" ]; then DE=mate; + elif `dbus-send --print-reply --dest=org.freedesktop.DBus /org/freedesktop/DBus org.freedesktop.DBus.GetNameOwner string:org.gnome.SessionManager > /dev/null 2>&1` ; then DE=gnome; + elif xprop -root _DT_SAVE_MODE 2> /dev/null | grep ' = \"xfce4\"$' >/dev/null 2>&1; then DE=xfce; + elif xprop -root 2> /dev/null | grep -i '^xfce_desktop_window' >/dev/null 2>&1; then DE=xfce + elif echo $DESKTOP | grep -q '^Enlightenment'; then DE=enlightenment; + elif [ x"$LXQT_SESSION_CONFIG" != x"" ]; then DE=lxqt; + fi + fi + + if [ x"$DE" = x"" ]; then + # fallback to checking $DESKTOP_SESSION + case "$DESKTOP_SESSION" in + gnome) + DE=gnome; + ;; + LXDE|Lubuntu) + DE=lxde; + ;; + MATE) + DE=mate; + ;; + xfce|xfce4|'Xfce Session') + DE=xfce; + ;; + esac + fi + + if [ x"$DE" = x"" ]; then + # fallback to uname output for other platforms + case "$(uname 2>/dev/null)" in + CYGWIN*) + DE=cygwin; + ;; + Darwin) + DE=darwin; + ;; + esac + fi + + if [ x"$DE" = x"gnome" ]; then + # gnome-default-applications-properties is only available in GNOME 2.x + # but not in GNOME 3.x + which gnome-default-applications-properties > /dev/null 2>&1 || DE="gnome3" + fi + + if [ -f "$XDG_RUNTIME_DIR/flatpak-info" ]; then + DE="flatpak" + fi +} + +#---------------------------------------------------------------------------- +# kfmclient exec/openURL can give bogus exit value in KDE <= 3.5.4 +# It also always returns 1 in KDE 3.4 and earlier +# Simply return 0 in such case + +kfmclient_fix_exit_code() +{ + version=`LC_ALL=C.UTF-8 kde-config --version 2>/dev/null | grep '^KDE'` + major=`echo $version | sed 's/KDE.*: \([0-9]\).*/\1/'` + minor=`echo $version | sed 's/KDE.*: [0-9]*\.\([0-9]\).*/\1/'` + release=`echo $version | sed 's/KDE.*: [0-9]*\.[0-9]*\.\([0-9]\).*/\1/'` + test "$major" -gt 3 && return $1 + test "$minor" -gt 5 && return $1 + test "$release" -gt 4 && return $1 + return 0 +} + +#---------------------------------------------------------------------------- +# Returns true if there is a graphical display attached. + +has_display() +{ + if [ -n "$DISPLAY" ] || [ -n "$WAYLAND_DISPLAY" ]; then + return 0 + else + return 1 + fi +} + +# This handles backslashes but not quote marks. +last_word() +{ + read first rest + echo "$rest" +} + +# Get the value of a key in a desktop file's Desktop Entry group. +# Example: Use get_key foo.desktop Exec +# to get the values of the Exec= key for the Desktop Entry group. +get_key() +{ + local file="${1}" + local key="${2}" + local desktop_entry="" + + IFS_="${IFS}" + IFS="" + while read line + do + case "$line" in + "[Desktop Entry]") + desktop_entry="y" + ;; + # Reset match flag for other groups + "["*) + desktop_entry="" + ;; + "${key}="*) + # Only match Desktop Entry group + if [ -n "${desktop_entry}" ] + then + echo "${line}" | cut -d= -f 2- + fi + esac + done < "${file}" + IFS="${IFS_}" +} + +# Returns true if argument is a file:// URL or path +is_file_url_or_path() +{ + if echo "$1" | grep -q '^file://' \ + || ! echo "$1" | grep -Eq '^[[:alpha:]][[:alpha:][:digit:]+\.\-]*:'; then + return 0 + else + return 1 + fi +} + +# If argument is a file URL, convert it to a (percent-decoded) path. +# If not, leave it as it is. +file_url_to_path() +{ + local file="$1" + if echo "$file" | grep -q '^file://\(localhost\)\?/'; then + file=${file#file://localhost} + file=${file#file://} + file=${file%%#*} + file=$(echo "$file" | sed -r 's/\?.*$//') + local printf=printf + if [ -x /usr/bin/printf ]; then + printf=/usr/bin/printf + fi + file=$($printf "$(echo "$file" | sed -e 's@%\([a-f0-9A-F]\{2\}\)@\\x\1@g')") + fi + echo "$file" +} + +open_cygwin() +{ + cygstart "$1" + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_darwin() +{ + open "$1" + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_kde() +{ + if [ -n "${KDE_SESSION_VERSION}" ]; then + case "${KDE_SESSION_VERSION}" in + 4) + kde-open "$1" + ;; + 5) + kde-open${KDE_SESSION_VERSION} "$1" + ;; + esac + else + kfmclient exec "$1" + kfmclient_fix_exit_code $? + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_deepin() +{ + if dde-open -version >/dev/null 2>&1; then + dde-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_gnome3() +{ + if gio help open 2>/dev/null 1>&2; then + gio open "$1" + elif gvfs-open --help 2>/dev/null 1>&2; then + gvfs-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_gnome() +{ + if gio help open 2>/dev/null 1>&2; then + gio open "$1" + elif gvfs-open --help 2>/dev/null 1>&2; then + gvfs-open "$1" + elif gnome-open --help 2>/dev/null 1>&2; then + gnome-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_mate() +{ + if gio help open 2>/dev/null 1>&2; then + gio open "$1" + elif gvfs-open --help 2>/dev/null 1>&2; then + gvfs-open "$1" + elif mate-open --help 2>/dev/null 1>&2; then + mate-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_xfce() +{ + if exo-open --help 2>/dev/null 1>&2; then + exo-open "$1" + elif gio help open 2>/dev/null 1>&2; then + gio open "$1" + elif gvfs-open --help 2>/dev/null 1>&2; then + gvfs-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_enlightenment() +{ + if enlightenment_open --help 2>/dev/null 1>&2; then + enlightenment_open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_flatpak() +{ + gdbus call --session \ + --dest org.freedesktop.portal.Desktop \ + --object-path /org/freedesktop/portal/desktop \ + --method org.freedesktop.portal.OpenURI.OpenURI \ + "" "$1" {} + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +#----------------------------------------- +# Recursively search .desktop file + +search_desktop_file() +{ + local default="$1" + local dir="$2" + local target="$3" + + local file="" + # look for both vendor-app.desktop, vendor/app.desktop + if [ -r "$dir/$default" ]; then + file="$dir/$default" + elif [ -r "$dir/`echo $default | sed -e 's|-|/|'`" ]; then + file="$dir/`echo $default | sed -e 's|-|/|'`" + fi + + if [ -r "$file" ] ; then + command="$(get_key "${file}" "Exec" | first_word)" + command_exec=`which $command 2>/dev/null` + icon="$(get_key "${file}" "Icon")" + # FIXME: Actually LC_MESSAGES should be used as described in + # http://standards.freedesktop.org/desktop-entry-spec/latest/ar01s04.html + localised_name="$(get_key "${file}" "Name")" + set -- $(get_key "${file}" "Exec" | last_word) + # We need to replace any occurrence of "%f", "%F" and + # the like by the target file. We examine each + # argument and append the modified argument to the + # end then shift. + local args=$# + local replaced=0 + while [ $args -gt 0 ]; do + case $1 in + %[c]) + replaced=1 + arg="${localised_name}" + shift + set -- "$@" "$arg" + ;; + %[fFuU]) + replaced=1 + arg="$target" + shift + set -- "$@" "$arg" + ;; + %[i]) + replaced=1 + shift + set -- "$@" "--icon" "$icon" + ;; + *) + arg="$1" + shift + set -- "$@" "$arg" + ;; + esac + args=$(( $args - 1 )) + done + [ $replaced -eq 1 ] || set -- "$@" "$target" + "$command_exec" "$@" + + if [ $? -eq 0 ]; then + exit_success + fi + fi + + for d in "$dir/"*/; do + [ -d "$d" ] && search_desktop_file "$default" "$d" "$target" + done +} + + +open_generic_xdg_mime() +{ + filetype="$2" + default=`xdg-mime query default "$filetype"` + if [ -n "$default" ] ; then + xdg_user_dir="$XDG_DATA_HOME" + [ -n "$xdg_user_dir" ] || xdg_user_dir="$HOME/.local/share" + + xdg_system_dirs="$XDG_DATA_DIRS" + [ -n "$xdg_system_dirs" ] || xdg_system_dirs=/usr/local/share/:/usr/share/ + +DEBUG 3 "$xdg_user_dir:$xdg_system_dirs" + for x in `echo "$xdg_user_dir:$xdg_system_dirs" | sed 's/:/ /g'`; do + search_desktop_file "$default" "$x/applications/" "$1" + done + fi +} + +open_generic_xdg_file_mime() +{ + filetype=`xdg-mime query filetype "$1" | sed "s/;.*//"` + open_generic_xdg_mime "$1" "$filetype" +} + +open_generic_xdg_x_scheme_handler() +{ + scheme="`echo $1 | sed -n 's/\(^[[:alnum:]+\.-]*\):.*$/\1/p'`" + if [ -n $scheme ]; then + filetype="x-scheme-handler/$scheme" + open_generic_xdg_mime "$1" "$filetype" + fi +} + +has_single_argument() +{ + test $# = 1 +} + +open_envvar() +{ + local oldifs="$IFS" + local browser browser_with_arg + + IFS=":" + for browser in $BROWSER; do + IFS="$oldifs" + + if [ -z "$browser" ]; then + continue + fi + + if echo "$browser" | grep -q %s; then + # Avoid argument injection. + # See https://bugs.freedesktop.org/show_bug.cgi?id=103807 + # URIs don't have IFS characters spaces anyway. + has_single_argument $1 && $(printf "$browser" "$1") + else + $browser "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + fi + done +} + +open_generic() +{ + if is_file_url_or_path "$1"; then + local file="$(file_url_to_path "$1")" + + check_input_file "$file" + + if has_display; then + filetype=`xdg-mime query filetype "$file" | sed "s/;.*//"` + open_generic_xdg_mime "$file" "$filetype" + fi + + if which run-mailcap 2>/dev/null 1>&2; then + run-mailcap --action=view "$file" + if [ $? -eq 0 ]; then + exit_success + fi + fi + + if has_display && mimeopen -v 2>/dev/null 1>&2; then + mimeopen -L -n "$file" + if [ $? -eq 0 ]; then + exit_success + fi + fi + fi + + if has_display; then + open_generic_xdg_x_scheme_handler "$1" + fi + + if [ -n "$BROWSER" ]; then + open_envvar "$1" + fi + + # if BROWSER variable is not set, check some well known browsers instead + if [ x"$BROWSER" = x"" ]; then + BROWSER=www-browser:links2:elinks:links:lynx:w3m + if has_display; then + BROWSER=x-www-browser:firefox:iceweasel:seamonkey:mozilla:epiphany:konqueror:chromium:chromium-browser:google-chrome:$BROWSER + fi + fi + + open_envvar "$1" + + exit_failure_operation_impossible "no method available for opening '$1'" +} + +open_lxde() +{ + + # pcmanfm only knows how to handle file:// urls and filepaths, it seems. + if pcmanfm --help >/dev/null 2>&1 && is_file_url_or_path "$1"; then + local file="$(file_url_to_path "$1")" + + # handle relative paths + if ! echo "$file" | grep -q ^/; then + file="$(pwd)/$file" + fi + + pcmanfm "$file" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_lxqt() +{ + open_generic "$1" +} + +[ x"$1" != x"" ] || exit_failure_syntax + +url= +while [ $# -gt 0 ] ; do + parm="$1" + shift + + case "$parm" in + -*) + exit_failure_syntax "unexpected option '$parm'" + ;; + + *) + if [ -n "$url" ] ; then + exit_failure_syntax "unexpected argument '$parm'" + fi + url="$parm" + ;; + esac +done + +if [ -z "${url}" ] ; then + exit_failure_syntax "file or URL argument missing" +fi + +detectDE + +if [ x"$DE" = x"" ]; then + DE=generic +fi + +DEBUG 2 "Selected DE $DE" + +# sanitize BROWSER (avoid calling ourselves in particular) +case "${BROWSER}" in + *:"xdg-open"|"xdg-open":*) + BROWSER=$(echo $BROWSER | sed -e 's|:xdg-open||g' -e 's|xdg-open:||g') + ;; + "xdg-open") + BROWSER= + ;; +esac + +case "$DE" in + kde) + open_kde "$url" + ;; + + deepin) + open_deepin "$url" + ;; + + gnome3|cinnamon) + open_gnome3 "$url" + ;; + + gnome) + open_gnome "$url" + ;; + + mate) + open_mate "$url" + ;; + + xfce) + open_xfce "$url" + ;; + + lxde) + open_lxde "$url" + ;; + + lxqt) + open_lxqt "$url" + ;; + + enlightenment) + open_enlightenment "$url" + ;; + + cygwin) + open_cygwin "$url" + ;; + + darwin) + open_darwin "$url" + ;; + + flatpak) + open_flatpak "$url" + ;; + + generic) + open_generic "$url" + ;; + + *) + exit_failure_operation_impossible "no method available for opening '$url'" + ;; +esac diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index e078879f70..f2f5782480 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -26,8 +26,9 @@ set(ALL_PACKAGES DPD-REACT DPD-SMOOTH DRUDE - ELECTRODE EFF + ELECTRODE + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX @@ -60,6 +61,7 @@ set(ALL_PACKAGES ML-QUIP ML-RANN ML-SNAP + ML-UF3 MOFFF MOLECULE MOLFILE @@ -80,6 +82,7 @@ set(ALL_PACKAGES REACTION REAXFF REPLICA + RHEO RIGID SCAFACOS SHOCK diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 3f44a863f7..8dc4632138 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -28,8 +28,9 @@ set(ALL_PACKAGES DPD-REACT DPD-SMOOTH DRUDE - ELECTRODE EFF + ELECTRODE + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX @@ -62,6 +63,7 @@ set(ALL_PACKAGES ML-QUIP ML-RANN ML-SNAP + ML-UF3 MOFFF MOLECULE MOLFILE @@ -82,6 +84,7 @@ set(ALL_PACKAGES REACTION REAXFF REPLICA + RHEO RIGID SCAFACOS SHOCK diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index f3565668b2..100ce13632 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -22,8 +22,9 @@ set(WIN_PACKAGES DPD-REACT DPD-SMOOTH DRUDE - ELECTRODE EFF + ELECTRODE + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX @@ -32,7 +33,6 @@ set(WIN_PACKAGES FEP GPU GRANULAR - INTEL INTERLAYER KSPACE LEPTON @@ -50,6 +50,7 @@ set(WIN_PACKAGES ML-POD ML-RANN ML-SNAP + ML-UF3 MOFFF MOLECULE MOLFILE diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index 2356e24764..d01642f94d 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -26,6 +26,7 @@ set(ALL_PACKAGES DRUDE EFF ELECTRODE + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX @@ -45,6 +46,7 @@ set(ALL_PACKAGES ML-IAP ML-POD ML-SNAP + ML-UF3 MOFFF MOLECULE OPENMP diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index 9655134e7f..403d40efa4 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -22,6 +22,7 @@ set(WIN_PACKAGES DRUDE EFF ELECTRODE + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX @@ -42,6 +43,7 @@ set(WIN_PACKAGES ML-IAP ML-POD ML-SNAP + ML-UF3 MOFFF MOLECULE MOLFILE @@ -50,8 +52,8 @@ set(WIN_PACKAGES ORIENT PERI PHONON - POEMS PLUGIN + POEMS PTM QEQ QTB diff --git a/doc/lammps.1 b/doc/lammps.1 index 27ec20b1d3..a66083ed07 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "17 April 2024" "2024-04-17" +.TH LAMMPS "1" "27 June 2024" "2024-06-27" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 17 April 2024 +\- Molecular Dynamics Simulator. Version 27 June 2024 .SH SYNOPSIS .B lmp diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 4d8bf0d07f..8e103b089a 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -88,8 +88,8 @@ on recording all commands required to do the compilation. .. _sanitizer: -Address, Undefined Behavior, and Thread Sanitizer Support (CMake only) ----------------------------------------------------------------------- +Address, Leak, Undefined Behavior, and Thread Sanitizer Support (CMake only) +---------------------------------------------------------------------------- Compilers such as GCC and Clang support generating instrumented binaries which use different sanitizer libraries to detect problems in the code @@ -110,6 +110,7 @@ compilation and linking stages. This is done through setting the -D ENABLE_SANITIZER=none # no sanitizer active (default) -D ENABLE_SANITIZER=address # enable address sanitizer / memory leak checker + -D ENABLE_SANITIZER=hwaddress # enable hardware assisted address sanitizer / memory leak checker -D ENABLE_SANITIZER=leak # enable memory leak checker (only) -D ENABLE_SANITIZER=undefined # enable undefined behavior sanitizer -D ENABLE_SANITIZER=thread # enable thread sanitizer diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index f66238c3c9..4802c67420 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -59,6 +59,7 @@ This is the list of packages that may require additional steps. * :ref:`POEMS ` * :ref:`PYTHON ` * :ref:`QMMM ` + * :ref:`RHEO ` * :ref:`SCAFACOS ` * :ref:`VORONOI ` * :ref:`VTK ` @@ -1566,10 +1567,11 @@ LAMMPS build. .. tab:: CMake build When the ``-D PKG_PLUMED=yes`` flag is included in the cmake - command you must ensure that GSL is installed in locations that - are specified in your environment. There are then two additional - variables that control the manner in which PLUMED is obtained and - linked into LAMMPS. + command you must ensure that `the GNU Scientific Library (GSL) + ` is installed in locations + that are accessible in your environment. There are then two + additional variables that control the manner in which PLUMED is + obtained and linked into LAMMPS. .. code-block:: bash @@ -2040,6 +2042,36 @@ verified to work in February 2020 with Quantum Espresso versions 6.3 to ---------- +.. _rheo: + +RHEO package +------------ + +To build with this package you must have the `GNU Scientific Library +(GSL) ` installed in locations that +are accessible in your environment. The GSL library should be at least +version 2.7. + +.. tabs:: + + .. tab:: CMake build + + If CMake cannot find the GSL library or include files, you can set: + + .. code-block:: bash + + -D GSL_ROOT_DIR=path # path to root of GSL installation + + .. tab:: Traditional make + + LAMMPS will try to auto-detect the GSL compiler and linker flags + from the corresponding ``pkg-config`` file (``gsl.pc``), otherwise + you can edit the file ``lib/rheo/Makefile.lammps`` + to specify the paths and library names where indicated by comments. + This must be done **before** the package is installed. + +---------- + .. _scafacos: SCAFACOS package diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst index 3800e41e21..efd6691d30 100644 --- a/doc/src/Build_link.rst +++ b/doc/src/Build_link.rst @@ -45,8 +45,8 @@ executable code from the library is copied into the calling executable. .. code-block:: bash - mpicc -c -O $(pkgconf liblammps --cflags) caller.c - mpicxx -o caller caller.o -$(pkgconf liblammps --libs) + mpicc -c -O $(pkg-config --cflags liblammps) caller.c + mpicxx -o caller caller.o -$(pkg-config --libs liblammps) .. tab:: Traditional make @@ -155,8 +155,8 @@ POEMS package installed becomes: .. code-block:: bash - mpicc -c -O $(pkgconf liblammps --cflags) caller.c - mpicxx -o caller caller.o -$(pkgconf --libs) + mpicc -c -O $(pkg-config --cflags liblammps) caller.c + mpicxx -o caller caller.o -$(pkg-config --libs liblammps) .. tab:: Traditional make diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index 63ccac534d..b70a1ca4d1 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -62,6 +62,7 @@ packages: * :ref:`POEMS ` * :ref:`PYTHON ` * :ref:`QMMM ` + * :ref:`RHEO ` * :ref:`SCAFACOS ` * :ref:`VORONOI ` * :ref:`VTK ` diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index fcd725d787..eec6f7acf1 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -27,7 +27,7 @@ OPT. * :doc:`none ` * :doc:`zero ` - * :doc:`hybrid ` + * :doc:`hybrid (k) ` * * * @@ -54,6 +54,7 @@ OPT. * :doc:`oxdna2/fene ` * :doc:`oxrna2/fene ` * :doc:`quartic (o) ` + * :doc:`rheo/shell ` * :doc:`special ` * :doc:`table (o) ` @@ -72,7 +73,7 @@ OPT. * :doc:`none ` * :doc:`zero ` - * :doc:`hybrid (k) ` + * :doc:`hybrid ` * * * diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 0352ad5374..e5ec34fc22 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -108,6 +108,10 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`pe/mol/tally ` * :doc:`pe/tally ` * :doc:`plasticity/atom ` + * :doc:`pod/atom ` + * :doc:`podd/atom ` + * :doc:`pod/local ` + * :doc:`pod/global ` * :doc:`pressure ` * :doc:`pressure/alchemy ` * :doc:`pressure/uef ` @@ -122,6 +126,7 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`reduce ` * :doc:`reduce/chunk ` * :doc:`reduce/region ` + * :doc:`rheo/property/atom ` * :doc:`rigid/local ` * :doc:`saed ` * :doc:`slcsa/atom ` diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index a7648218fa..4350a98b31 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -28,6 +28,7 @@ OPT. * :doc:`adapt ` * :doc:`adapt/fep ` * :doc:`addforce ` + * :doc:`add/heat ` * :doc:`addtorque ` * :doc:`alchemy ` * :doc:`amoeba/bitorsion ` @@ -204,6 +205,11 @@ OPT. * :doc:`reaxff/species (k) ` * :doc:`recenter ` * :doc:`restrain ` + * :doc:`rheo ` + * :doc:`rheo/oxidation ` + * :doc:`rheo/pressure ` + * :doc:`rheo/thermal ` + * :doc:`rheo/viscosity ` * :doc:`rhok ` * :doc:`rigid (o) ` * :doc:`rigid/meso ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 514785c15c..a1b2a78fdb 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -25,9 +25,10 @@ OPT. * :doc:`none ` * :doc:`zero ` - * :doc:`hybrid (k) ` - * :doc:`hybrid/overlay (k) ` - * :doc:`hybrid/scaled ` + * :doc:`hybrid (ko) ` + * :doc:`hybrid/molecular (o) ` + * :doc:`hybrid/overlay (ko) ` + * :doc:`hybrid/scaled (o) ` * :doc:`kim ` * :doc:`list ` * :doc:`tracker ` @@ -35,6 +36,9 @@ OPT. * * * + * + * + * * :doc:`adp (ko) ` * :doc:`agni (o) ` * :doc:`aip/water/2dm (t) ` @@ -94,9 +98,10 @@ OPT. * :doc:`coul/wolf (ko) ` * :doc:`coul/wolf/cs ` * :doc:`dpd (giko) ` - * :doc:`dpd/fdt ` + * :doc:`dpd/coul/slater/long (g) ` * :doc:`dpd/ext (ko) ` * :doc:`dpd/ext/tstat (ko) ` + * :doc:`dpd/fdt ` * :doc:`dpd/fdt/energy (k) ` * :doc:`dpd/tstat (gko) ` * :doc:`dsmc ` @@ -246,7 +251,7 @@ OPT. * :doc:`pace (k) ` * :doc:`pace/extrapolation (k) ` * :doc:`pedone (o) ` - * :doc:`pod ` + * :doc:`pod (k) ` * :doc:`peri/eps ` * :doc:`peri/lps (o) ` * :doc:`peri/pmb (o) ` @@ -259,6 +264,8 @@ OPT. * :doc:`rebo (io) ` * :doc:`rebomos (o) ` * :doc:`resquared (go) ` + * :doc:`rheo ` + * :doc:`rheo/solid ` * :doc:`saip/metal (t) ` * :doc:`sdpd/taitwater/isothermal ` * :doc:`smatb ` @@ -269,7 +276,7 @@ OPT. * :doc:`smd/ulsph ` * :doc:`smtbq ` * :doc:`snap (ik) ` - * :doc:`soft (go) ` + * :doc:`soft (gko) ` * :doc:`sph/heatconduction (g) ` * :doc:`sph/idealgas ` * :doc:`sph/lj (g) ` @@ -303,6 +310,7 @@ OPT. * :doc:`tip4p/long/soft (o) ` * :doc:`tri/lj ` * :doc:`ufm (got) ` + * :doc:`uf3 (k) ` * :doc:`vashishta (gko) ` * :doc:`vashishta/table (o) ` * :doc:`wf/cut ` diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index e37f8755d7..4955bc6f0b 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -151,10 +151,10 @@ and allow running LAMMPS with GPU acceleration. i-PI tool --------- -.. versionchanged:: TBD +.. versionchanged:: 27June2024 The i-PI tool has been removed from the LAMMPS distribution. Instead, -instructions to install i-PI from PyPi via pip are provided. +instructions to install i-PI from PyPI via pip are provided. restart2data tool ----------------- diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst index 76e90e17ba..2923e5b29c 100644 --- a/doc/src/Developer_utils.rst +++ b/doc/src/Developer_utils.rst @@ -211,6 +211,9 @@ Argument processing .. doxygenfunction:: bounds :project: progguide +.. doxygenfunction:: bounds_typelabel + :project: progguide + .. doxygenfunction:: expand_args :project: progguide diff --git a/doc/src/Developer_write_pair.rst b/doc/src/Developer_write_pair.rst index d70f8ec50b..c286b9e1dd 100644 --- a/doc/src/Developer_write_pair.rst +++ b/doc/src/Developer_write_pair.rst @@ -50,6 +50,30 @@ We are looking at the following cases: - `Case 3: a potential requiring communication`_ - `Case 4: potentials without a compute() function`_ +Package and build system considerations +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +In general, new pair styles should be added to the :ref:`EXTRA-PAIR +package ` unless they are an accelerated pair style and +then they should be added to the corresponding accelerator package +(:ref:`GPU `, :ref:`INTEL `, :ref:`KOKKOS +`, :ref:`OPENMP `, :ref:`OPT `). If +you feel that your contribution should be added to a different package, +please consult with the LAMMPS developers first. + +The contributed code needs to support the :doc:`traditional GNU make +build process ` **and** the :doc:`CMake build process +`. For the GNU make process and if the package has an +``Install.sh`` file, most likely that file needs to be updated to +correctly copy the sources when installing the package and properly +delete them when uninstalling. This is particularly important when +added a new pair style that is a derived class from an existing pair +style in a package, so that its installation depends on the the +installation status of the package of the derived class. For the CMake +process, it is sometimes necessary to make changes to the package +specific CMake scripting in ``cmake/Modules/Packages``. + + ---- Case 1: a pairwise additive model diff --git a/doc/src/Examples.rst b/doc/src/Examples.rst index c5da4a498b..3d2103fd6f 100644 --- a/doc/src/Examples.rst +++ b/doc/src/Examples.rst @@ -134,6 +134,8 @@ Lowercase directories +-------------+------------------------------------------------------------------+ | rerun | use of rerun and read_dump commands | +-------------+------------------------------------------------------------------+ +| rheo | RHEO simulations of fluid flows and phase transitions | ++-------------+------------------------------------------------------------------+ | rigid | rigid bodies modeled as independent or coupled | +-------------+------------------------------------------------------------------+ | shear | sideways shear applied to 2d solid, with and without a void | diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index 85c98bd6de..5a63e2b1c4 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -89,6 +89,7 @@ Packages howto Howto_drude2 Howto_peri Howto_manifold + Howto_rheo Howto_spins Tutorials howto diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst index 8899f7520c..7418a43861 100644 --- a/doc/src/Howto_bioFF.rst +++ b/doc/src/Howto_bioFF.rst @@ -1,6 +1,10 @@ CHARMM, AMBER, COMPASS, and DREIDING force fields ================================================= +A compact summary of the concepts, definitions, and properties of +force fields with explicit bonded interactions (like the ones discussed +in this HowTo) is given in :ref:`(Gissinger) `. + A force field has 2 parts: the formulas that define it and the coefficients used for a particular system. Here we only discuss formulas implemented in LAMMPS that correspond to formulas commonly used @@ -11,12 +15,42 @@ commands like :doc:`pair_coeff ` or :doc:`bond_coeff ` and so on. See the :doc:`Tools ` doc page for additional tools that can use CHARMM, AMBER, or Materials Studio generated files to assign force field coefficients and convert their -output into LAMMPS input. +output into LAMMPS input. LAMMPS input scripts can also be generated by +`charmm-gui.org `_. -See :ref:`(MacKerell) ` for a description of the CHARMM -force field. See :ref:`(Cornell) ` for a description of -the AMBER force field. See :ref:`(Sun) ` for a description -of the COMPASS force field. +CHARMM and AMBER +---------------- + +The `CHARMM force field +`_ :ref:`(MacKerell) +` and `AMBER force field +`_ :ref:`(Cornell) ` +have potential energy function of the form + +.. math:: + + V & = \sum_{bonds} E_b + \sum_{angles} \!E_a + \!\overbrace{\sum_{dihedral} \!\!E_d}^{\substack{ + \text{charmm} \\ + \text{charmmfsw} + }} +\!\!\! \sum_{impropers} \!\!\!E_i \\[.6em] + & \quad + \!\!\!\!\!\!\!\!\!\!\underbrace{~\sum_{pairs} \left(E_{LJ}+E_{coul}\right)}_{\substack{ + \text{lj/charmm/coul/charmm} \\ + \text{lj/charmm/coul/charmm/implicit} \\ + \text{lj/charmm/coul/long} \\ + \text{lj/charmm/coul/msm} \\ + \text{lj/charmmfsw/coul/charmmfsh} \\ + \text{lj/charmmfsw/coul/long} + }} \!\!\!\!\!\!\!\!+ \!\!\sum_{special}\! E_s + \!\!\!\!\sum_{residues} \!\!\!{\scriptstyle\mathrm{CMAP}(\phi,\psi)} + + +The terms are computed by bond styles (relationship between 2 atoms), +angle styles (between 3 atoms) , dihedral/improper styles (between 4 +atoms), pair styles (non-covalently bonded pair interactions) and +special bonds. The CMAP term (see :doc:`fix cmap ` command for +details) corrects for pairs of dihedral angles ("Correction MAP") to +significantly improve the structural and dynamic properties of proteins +in crystalline and solution environments :ref:`(Brooks) +`. The AMBER force field does not include the CMAP term. The interaction styles listed below compute force field formulas that are consistent with common options in CHARMM or AMBER. See each @@ -31,10 +65,81 @@ command's documentation for the formula it computes. * :doc:`pair_style ` lj/charmm/coul/charmm * :doc:`pair_style ` lj/charmm/coul/charmm/implicit * :doc:`pair_style ` lj/charmm/coul/long - * :doc:`special_bonds ` charmm * :doc:`special_bonds ` amber +The pair styles compute Lennard Jones (LJ) and Coulombic interactions +with additional switching or shifting functions that ramp the energy +and/or force smoothly to zero between an inner :math:`(a)` and outer +:math:`(b)` cutoff. The older styles with *charmm* (not *charmmfsw* or +*charmmfsh*\ ) in their name compute the LJ and Coulombic interactions +with an energy switching function (esw) S(r) which ramps the energy +smoothly to zero between the inner and outer cutoff. This can cause +irregularities in pairwise forces (due to the discontinuous second +derivative of energy at the boundaries of the switching region), which +in some cases can result in complications in energy minimization and +detectable artifacts in MD simulations. + +.. grid:: 1 1 2 2 + + .. grid-item:: + + .. math:: + + LJ(r) &= 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right]\\[.6em] + C(r) &= \frac{C q_i q_j}{ \epsilon r}\\[.6em] + S(r) &= \frac{ \left(b^2 - r^2\right)^2 \left(b^2 + 2r^2 - 3{a^2}\right)} + { \left(b^2 - a^2\right)^3 }\\[.6em] + E_{LJ}(r) &= \begin{cases} + LJ(r), & r \leq a \\ + LJ(r) S(r), & a < r \leq b \\ + 0, &r > b + \end{cases} \\[.6em] + E_{coul}(r) &= \begin{cases} + C(r), & r \leq a \\ + C(r) S(r), & a < r \leq b \\ + 0, & r > b + \end{cases} + + .. grid-item:: + + .. image:: img/howto_charmm_ELJ.png + :align: center + +The newer styles with *charmmfsw* or *charmmfsh* in their name replace +energy switching with force switching (fsw) for LJ interactions and +force shifting (fsh) functions for Coulombic interactions +:ref:`(Steinbach) ` + +.. grid:: 1 1 2 2 + + .. grid-item:: + + .. math:: + + E_{LJ}(r) = & \begin{cases} + 4 \epsilon \sigma^6 \left(\frac{\displaystyle\sigma + ^6-r^6}{\displaystyle r^{12}}-\frac{\displaystyle\sigma ^6}{\displaystyle a^6 + b^6}+\frac{\displaystyle 1}{\displaystyle a^3 b^3}\right) & r\leq a \\ + \frac{\displaystyle 4 \epsilon \sigma^6 \left(\sigma ^6 + \left(b^6-r^6\right)^2-b^3 r^6 \left(a^3+b^3\right) + \left(b^3-r^3\right)^2\right)}{\displaystyle b^6 r^{12} + \left(b^6-a^6\right)} & ab + \end{cases}\\[.6em] + E_{coul}(r) & = \begin{cases} + C(r) \frac{\displaystyle (b-r)^2}{\displaystyle r b^2}, & r \leq b \\ + 0, & r > b + \end{cases} + + .. grid-item:: + .. image:: img/howto_charmmfsw_ELJ.png + :align: center + +These styles are used by LAMMPS input scripts generated by +https://charmm-gui.org/ :ref:`(Brooks) `. + .. note:: For CHARMM, newer *charmmfsw* or *charmmfsh* styles were released in @@ -43,17 +148,33 @@ command's documentation for the formula it computes. ` and :doc:`dihedral charmm ` doc pages. +.. note:: + + The TIP3P water model is strongly recommended for use with the CHARMM + force field. In fact, `"using the SPC model with CHARMM parameters is + a bad idea" + `_ and `"to + enable TIP4P style water in CHARMM, you would have to write a new pair + style" + `_ + . LAMMPS input scripts generated by Solution Builder on https://charmm-gui.org + use TIP3P molecules for solvation. Any other water model can and + probably will lead to false conclusions. + +COMPASS +------- + COMPASS is a general force field for atomistic simulation of common organic molecules, inorganic small molecules, and polymers which was -developed using ab initio and empirical parameterization techniques. -See the :doc:`Tools ` page for the msi2lmp tool for creating -LAMMPS template input and data files from BIOVIA's Materials Studio -files. Please note that the msi2lmp tool is very old and largely -unmaintained, so it does not support all features of Materials Studio -provided force field files, especially additions during the last decade. -You should watch the output carefully and compare results, where -possible. See :ref:`(Sun) ` for a description of the COMPASS force -field. +developed using ab initio and empirical parameterization techniques +:ref:`(Sun) `. See the :doc:`Tools ` page for the +msi2lmp tool for creating LAMMPS template input and data files from +BIOVIA's Materials Studio files. Please note that the msi2lmp tool is +very old and largely unmaintained, so it does not support all features +of Materials Studio provided force field files, especially additions +during the last decade. You should watch the output carefully and +compare results, where possible. See :ref:`(Sun) ` for a +description of the COMPASS force field. These interaction styles listed below compute force field formulas that are consistent with the COMPASS force field. See each command's @@ -70,14 +191,21 @@ documentation for the formula it computes. * :doc:`special_bonds ` lj/coul 0 0 1 -DREIDING is a generic force field developed by the `Goddard group `_ at Caltech and is useful for -predicting structures and dynamics of organic, biological and main-group -inorganic molecules. The philosophy in DREIDING is to use general force -constants and geometry parameters based on simple hybridization -considerations, rather than individual force constants and geometric -parameters that depend on the particular combinations of atoms involved -in the bond, angle, or torsion terms. DREIDING has an :doc:`explicit hydrogen bond term ` to describe interactions involving a -hydrogen atom on very electronegative atoms (N, O, F). +DREIDING +-------- + +DREIDING is a generic force field developed by the `Goddard group +`_ at Caltech and is useful for predicting +structures and dynamics of organic, biological and main-group inorganic +molecules. The philosophy in DREIDING is to use general force constants +and geometry parameters based on simple hybridization considerations, +rather than individual force constants and geometric parameters that +depend on the particular combinations of atoms involved in the bond, +angle, or torsion terms. DREIDING has an :doc:`explicit hydrogen bond +term ` to describe interactions involving a +hydrogen atom on very electronegative atoms (N, O, F). Unlike CHARMM +or AMBER, the DREIDING force field has not been parameterized for +considering solvents (like water). See :ref:`(Mayo) ` for a description of the DREIDING force field @@ -110,21 +238,31 @@ documentation for the formula it computes. ---------- +.. _Typelabel2: + +**(Gissinger)** J. R. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. S. Karls, A. Stukowski, W. Im, H. Heinz, A. Kohlmeyer, and E. B. Tadmor, J Phys Chem B, 128, 3282-3297 (2024). + .. _howto-MacKerell: -**(MacKerell)** MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field, -Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998). +**(MacKerell)** MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field, Fischer, Gao, Guo, Ha, et al (1998). J Phys Chem, 102, 3586 . https://doi.org/10.1021/jp973084f .. _howto-Cornell: -**(Cornell)** Cornell, Cieplak, Bayly, Gould, Merz, Ferguson, -Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995). +**(Cornell)** Cornell, Cieplak, Bayly, Gould, Merz, Ferguson, Spellmeyer, Fox, Caldwell, Kollman (1995). JACS 117, 5179-5197. https://doi.org/10.1021/ja00124a002 + +.. _howto-Steinbach: + +**(Steinbach)** Steinbach, Brooks (1994). J Comput Chem, 15, 667. https://doi.org/10.1002/jcc.540150702 + +.. _howto-Brooks: + +**(Brooks)** Brooks, et al (2009). J Comput Chem, 30, 1545. https://onlinelibrary.wiley.com/doi/10.1002/jcc.21287 .. _howto-Sun: -**(Sun)** Sun, J. Phys. Chem. B, 102, 7338-7364 (1998). +**(Sun)** Sun (1998). J. Phys. Chem. B, 102, 7338-7364. https://doi.org/10.1021/jp980939v .. _howto-Mayo: -**(Mayo)** Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909 -(1990). +**(Mayo)** Mayo, Olfason, Goddard III (1990). J Phys Chem, 94, 8897-8909. https://doi.org/10.1021/j100389a010 + diff --git a/doc/src/Howto_chunk.rst b/doc/src/Howto_chunk.rst index 858e8241d1..f8655b745d 100644 --- a/doc/src/Howto_chunk.rst +++ b/doc/src/Howto_chunk.rst @@ -1,7 +1,7 @@ Use chunks to calculate system properties ========================================= -In LAMMS, "chunks" are collections of atoms, as defined by the +In LAMMPS, "chunks" are collections of atoms, as defined by the :doc:`compute chunk/atom ` command, which assigns each atom to a chunk ID (or to no chunk at all). The number of chunks and the assignment of chunk IDs to atoms can be static or change over @@ -148,14 +148,14 @@ Example calculations with chunks Here are examples using chunk commands to calculate various properties: -(1) Average velocity in each of 1000 2d spatial bins: +1. Average velocity in each of 1000 2d spatial bins: .. code-block:: LAMMPS compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.01 units reduced fix 1 all ave/chunk 100 10 1000 cc1 vx vy file tmp.out -(2) Temperature in each spatial bin, after subtracting a flow +2. Temperature in each spatial bin, after subtracting a flow velocity: .. code-block:: LAMMPS @@ -164,7 +164,7 @@ velocity: compute vbias all temp/profile 1 0 0 y 10 fix 1 all ave/chunk 100 10 1000 cc1 temp bias vbias file tmp.out -(3) Center of mass of each molecule: +3. Center of mass of each molecule: .. code-block:: LAMMPS @@ -172,7 +172,7 @@ velocity: compute myChunk all com/chunk cc1 fix 1 all ave/time 100 1 100 c_myChunk[*] file tmp.out mode vector -(4) Total force on each molecule and ave/max across all molecules: +4. Total force on each molecule and ave/max across all molecules: .. code-block:: LAMMPS @@ -183,7 +183,7 @@ velocity: thermo 1000 thermo_style custom step temp v_xave v_xmax -(5) Histogram of cluster sizes: +5. Histogram of cluster sizes: .. code-block:: LAMMPS @@ -192,16 +192,16 @@ velocity: compute size all property/chunk cc1 count fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo -(6) An example for using a per-chunk value to apply per-atom forces to +6. An example for using a per-chunk value to apply per-atom forces to compress individual polymer chains (molecules) in a mixture, is explained on the :doc:`compute chunk/spread/atom ` command doc page. -(7) An example for using one set of per-chunk values for molecule +7. An example for using one set of per-chunk values for molecule chunks, to create a second set of micelle-scale chunks (clustered molecules, due to hydrophobicity), is explained on the :doc:`compute reduce/chunk ` command doc page. -(8) An example for using one set of per-chunk values (dipole moment +8. An example for using one set of per-chunk values (dipole moment vectors) for molecule chunks, spreading the values to each atom in each chunk, then defining a second set of chunks as spatial bins, and using the :doc:`fix ave/chunk ` command to calculate an diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 165ed84d95..6faac96ce9 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -571,11 +571,12 @@ General Settings: size for the text editor and log font of the application can be set. - *GUI update interval:* Allows to set the time interval between GUI and data updates during a LAMMPS run in milliseconds. The default is - to update the GUI every 100 milliseconds. This is good for most cases. - For LAMMPS runs that run very fast, however, data may be missed and + to update the GUI every 10 milliseconds. This is good for most cases. + For LAMMPS runs that run *very* fast, however, data may be missed and through lowering this interval, this can be corrected. However, this will make the GUI use more resources, which may be a problem on some - computers with slower CPUs. The default value is 100 milliseconds. + computers with slower CPUs and a small number of CPU cores. This + setting may be changed to a value between 1 and 1000 milliseconds. Accelerators: ^^^^^^^^^^^^^ diff --git a/doc/src/Howto_rheo.rst b/doc/src/Howto_rheo.rst new file mode 100644 index 0000000000..34c0f7b6a1 --- /dev/null +++ b/doc/src/Howto_rheo.rst @@ -0,0 +1,116 @@ +Reproducing hydrodynamics and elastic objects (RHEO) +==================================================== + +The RHEO package is a hybrid implementation of smoothed particle +hydrodynamics (SPH) for fluid flow, which can couple to the :doc:`BPM package +` to model solid elements. RHEO combines these methods to enable +mesh-free modeling of multi-phase material systems. Its SPH solver supports +many advanced options including reproducing kernels, particle shifting, free +surface identification, and solid surface reconstruction. To model fluid-solid +systems, the status of particles can dynamically change between a fluid and +solid state, e.g. during melting/solidification, which determines how they +interact and their physical behavior. The package is designed with modularity +in mind, so one can easily turn various features on/off, adjust physical +details of the system, or develop new capabilities. For instance, the numerics +associated with calculating gradients, reproducing kernels, etc. are separated +into distinctclasses to simplify the development of new integration schemes +which can call these calculations. Additional numerical details can be found in +:ref:`(Palermo) ` and +:ref:`(Clemmer) `. + +Note, if you simply want to run a traditional SPH simulation, the :ref:`SPH package +` package is likely better suited for your application. It has fewer advanced +features and therefore benefits from improved performance. The :ref:`MACHDYN +` package for solids may also be relevant for fluid-solid problems. + +---------- + +At the core of the package is :doc:`fix rheo ` which integrates +particle trajectories and controls many optional features (e.g. the use +of reproducing kernels). In conjunction to fix rheo, one must specify an +instance of :doc:`fix rheo/pressure ` and +:doc:`fix rheo/viscosity ` to define a pressure equation +of state and viscosity model, respectively. Optionally, one can model +a heat equation with :doc:`fix rheo/thermal `, which also +allows the user to specify equations for a particle's thermal conductivity, +specific heat, latent heat, and melting temperature. The ordering of these +fixes in an an input script matters. Fix rheo must be defined prior to all +other RHEO fixes. + +Typically, RHEO requires atom style rheo. In addition to typical atom +properties like positions and forces, particles store a local density, +viscosity, pressure, and status. If thermal evolution is modeled, one must +use atom style rheo/thermal which also includes a local energy, temperature, and +conductivity. Note that the temperature is always derived from the energy. +This implies the *temperature* attribute of :doc:`the set command ` does not +affect particles. Instead, one should use the *sph/e* attribute. + +The status variable uses bit-masking to track various properties of a particle +such as its current state of matter (fluid or solid) and its location relative +to a surface. Some of these properties (and others) can be accessed using +:doc:`compute rheo/property/atom `. The *status* +attribute in :doc:`the set command ` only allows control over the first bit +which sets the state of matter, 0 is fluid and 1 is solid. + +Fluid interactions, including pressure forces, viscous forces, and heat exchange, +are calculated using :doc:`pair rheo `. Unlike typical pair styles, +pair rheo ignores the :doc:`special bond ` settings. Instead, +it determines whether to calculate forces based on the status of particles: e.g., +hydrodynamic forces are only calculated if a fluid particle is involved. + +---------- + +To model elastic objects, there are currently two mechanisms in RHEO, one designed +for bulk solid bodies and the other for thin shells. Both mechanisms rely on +introducing bonded forces between particles and therefore require a hybrid of atom +style bond and rheo (or rheo/thermal). + +To create an elastic solid body, one has to (a) change the status of constituent +particles to solid (e.g. with the :doc:`set ` command), (b) create bpm +bonds between the particles (see the :doc:`bpm howto ` page for +more details), and (c) use :doc:`pair rheo/solid ` to +apply repulsive contact forces between distinct solid bodies. Akin to pair rheo, +pair rheo/solid considers a particles fluid/solid phase to determine whether to +apply forces. However, unlike pair rheo, pair rheo/solid does obey special bond +settings such that contact forces do not have to be calculated between two bonded +solid particles in the same elastic body. + +In systems with thermal evolution, fix rheo/thermal can optionally set a +melting/solidification temperature allowing particles to dynamically swap their +state between fluid and solid when the temperature exceeds or drops below the +critical temperature, respectively. Using the *react* option, one can specify a maximum +bond length and a bond type. Then, when solidifying, particles will search their +local neighbors and automatically create bonds with any neighboring solid particles +in range. For BPM bond styles, bonds will then use the immediate position of the two +particles to calculate a reference state. When melting, particles will delete any +bonds of the specified type when reverting to a fluid state. Special bonds are updated +as bonds are created/broken. + +The other option for elastic objects is an elastic shell that is nominally much +thinner than a particle diameter, e.g. a oxide skin which gradually forms over time +on the surface of a fluid. Currently, this is implemented using +:doc:`fix rheo/oxidation ` and bond style +:doc:`rheo/shell `. Essentially, fix rheo/oxidation creates candidate +bonds of a specified type between surface fluid particles within a specified distance. +a newly created rheo/shell bond will then start a timer. While the timer is counting +down, the bond will delete itself if particles move too far apart or move away from the +surface. However, if the timer reaches a user-defined threshold, then the bond will +activate and apply additional forces to the fluid particles. Bond style rheo/shell +then operates very similarly to a BPM bond style, storing a reference length and +breaking if stretched too far. Unlike the above method, this option does not remove +the underlying fluid interactions (although particle shifting is turned off) and does +not modify special bond settings of particles. + +While these two options are not expected to be appropriate for every system, +either framework can be modified to create more suitable models (e.g. by changing the +criteria for creating/deleting a bond or altering force calculations). + +---------- + +.. _howto_rheo_palermo: + +**(Palermo)** Palermo, Wolf, Clemmer, O'Connor, in preparation. + +.. _howto_rheo_clemmer: + +**(Clemmer)** Clemmer, Pierce, O'Connor, Nevins, Jones, Lechman, Tencer, Appl. Math. Model., 130, 310-326 (2024). diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index a3d65d9d65..b812ddd26a 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -8,12 +8,12 @@ info on how to download or build any extra library it requires. It also gives links to documentation, example scripts, and pictures/movies (if available) that illustrate use of the package. -The majority of packages can be included in a LAMMPS build with a -single setting (``-D PKG_=on`` for CMake) or command -(``make yes-`` for make). See the :doc:`Build package ` -page for more info. A few packages may require additional steps; -this is indicated in the descriptions below. The :doc:`Build extras ` -page gives those details. +The majority of packages can be included in a LAMMPS build with a single +setting (``-D PKG_=on`` for CMake) or command (``make yes-`` +for make). See the :doc:`Build package ` page for more +info. A few packages may require additional steps; this is indicated in +the descriptions below. The :doc:`Build extras ` page +gives those details. .. note:: @@ -52,6 +52,7 @@ page gives those details. * :ref:`DRUDE ` * :ref:`EFF ` * :ref:`ELECTRODE ` + * :ref:`EXTRA-COMMAND ` * :ref:`EXTRA-COMPUTE ` * :ref:`EXTRA-DUMP ` * :ref:`EXTRA-FIX ` @@ -84,6 +85,7 @@ page gives those details. * :ref:`ML-QUIP ` * :ref:`ML-RANN ` * :ref:`ML-SNAP ` + * :ref:`ML-UF3 ` * :ref:`MOFFF ` * :ref:`MOLECULE ` * :ref:`MOLFILE ` @@ -101,6 +103,7 @@ page gives those details. * :ref:`QEQ ` * :ref:`QMMM ` * :ref:`QTB ` + * :ref:`RHEO ` * :ref:`REACTION ` * :ref:`REAXFF ` * :ref:`REPLICA ` @@ -403,6 +406,7 @@ and :ref:`ASPHERE ` packages are installed. * :doc:`bond_style oxdna2/\* ` * :doc:`bond_style oxrna2/\* ` * :doc:`fix nve/dotc/langevin ` +* examples/PACKAGES/cgdna ---------- @@ -676,7 +680,12 @@ DPD-BASIC package Pair styles for the basic dissipative particle dynamics (DPD) method and DPD thermostatting. -**Author:** Kurt Smith (U Pittsburgh), Martin Svoboda, Martin Lisal (ICPF and UJEP) +Pair style :doc:`dpd/coul/slater/long ` also +includes smeared charges for coulomb interactions and thus requires the +:ref:`KSPACE ` package to be installed to handle the long-range +Coulomb part of the interactions. + +**Authors:** Kurt Smith (U Pittsburgh), Martin Svoboda, Martin Lisal (ICPF and UJEP), Eddy Barraud (IFPEN) **Supporting info:** @@ -685,6 +694,7 @@ and DPD thermostatting. * :doc:`pair_style dpd/tstat ` * :doc:`pair_style dpd/ext ` * :doc:`pair_style dpd/ext/tstat ` +* :doc:`pair_style dpd/coul/slater/long ` * examples/PACKAGES/dpd-basic ---------- @@ -886,6 +896,22 @@ This package has :ref:`specific installation instructions ` on the ---------- +.. _PKG-EXTRA-COMMAND: + +EXTRA-COMMAND package +--------------------- + +**Contents:** + +Additional command styles that are less commonly used. + +**Supporting info:** + +* src/EXTRA-COMMAND: filenames -> commands +* :doc:`general commands ` + +---------- + .. _PKG-EXTRA-COMPUTE: EXTRA-COMPUTE package @@ -1298,18 +1324,19 @@ KSPACE package **Contents:** -A variety of long-range Coulombic solvers, as well as pair styles -which compute the corresponding short-range pairwise Coulombic -interactions. These include Ewald, particle-particle particle-mesh -(PPPM), and multilevel summation method (MSM) solvers. +A variety of long-range Coulombic solvers, as well as pair styles which +compute the corresponding short-range pairwise Coulombic interactions. +These include Ewald, particle-particle particle-mesh (PPPM), and +multilevel summation method (MSM) solvers. **Install:** -Building with this package requires a 1d FFT library be present on -your system for use by the PPPM solvers. This can be the KISS FFT -library provided with LAMMPS, third party libraries like FFTW, or a -vendor-supplied FFT library. See the :doc:`Build settings ` page for details on how to select -different FFT options for your LAMPMS build. +Building with this package requires a 1d FFT library be present on your +system for use by the PPPM solvers. This can be the KISS FFT library +provided with LAMMPS, third party libraries like FFTW, or a +vendor-supplied FFT library. See the :doc:`Build settings +` page for details on how to select different FFT +options for your LAMMPS build. **Supporting info:** @@ -1925,6 +1952,31 @@ computes which analyze attributes of the potential. ---------- +.. _PKG-ML-UF3: + +ML-UF3 package +-------------- + +**Contents:** + +A pair style for the ultra-fast force field potentials (UF3). UF3 is a +methodology for deriving a highly accurate classical potential which is +fast to evaluate and is fitted to a large archives of quantum mechanical +(DFT) data. The use of b-spline basis set in UF3 enables the rapid +evaluation of 2-body and 3-body interactions. + +**Authors:** Ajinkya C Hire (University of Florida), +Hendrik Krass (University of Constance), +Matthias Rupp (Luxembourg Institute of Science and Technology), +Richard Hennig (University of Florida) + +**Supporting info:** + +* src/ML-UF3: filenames -> commands +* :doc:`pair_style uf3 ` +* examples/uf3 +* https://github.com/uf3/uf3 + .. _PKG-MOFFF: MOFFF package @@ -2571,6 +2623,45 @@ another set. ---------- +.. _PKG-RHEO: + +RHEO package +------------ + +**Contents:** + +Pair styles, bond styles, fixes, and computes for reproducing +hydrodynamics and elastic objects. See the :doc:`Howto rheo +` page for an overview. + +**Install:** + +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. + +**Authors:** Joel T. Clemmer (Sandia National Labs), +Thomas C. O'Connor (Carnegie Mellon University) + +.. versionadded:: TBD + +**Supporting info:** + +* src/RHEO filenames -> commands +* :doc:`Howto_rheo ` +* :doc:`atom_style rheo ` +* :doc:`atom_style rheo/thermal ` +* :doc:`bond_style rheo/shell ` +* :doc:`compute rheo/property/atom ` +* :doc:`fix rheo ` +* :doc:`fix rheo/oxidation ` +* :doc:`fix rheo/pressure ` +* :doc:`fix rheo/thermal ` +* :doc:`fix rheo/viscosity ` +* :doc:`pair_style rheo ` +* :doc:`pair_style rheo/solid ` +* examples/rheo + +---------- + .. _PKG-RIGID: RIGID package diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index c0a1164513..0b3cfc216e 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -158,6 +158,11 @@ whether an extra library is needed to build and use the package: - :doc:`fix electrode/conp ` - PACKAGES/electrode - no + * - :ref:`EXTRA-COMMAND ` + - additional command styles + - :doc:`general commands ` + - n/a + - no * - :ref:`EXTRA-COMPUTE ` - additional compute styles - :doc:`compute ` @@ -318,6 +323,11 @@ whether an extra library is needed to build and use the package: - :doc:`pair_style snap ` - snap - no + * - :ref:`ML-UF3 ` + - quantum-fitted ultra fast potentials + - :doc:`pair_style uf3 ` + - PACKAGES/uf3 + - no * - :ref:`MOFFF ` - styles for `MOF-FF `_ force field - :doc:`pair_style buck6d/coul/gauss ` @@ -403,6 +413,11 @@ whether an extra library is needed to build and use the package: - :doc:`fix qtb ` :doc:`fix qbmsst ` - qtb - no + * - :ref:`RHEO ` + - reproducing hydrodynamics and elastic objects + - :doc:`Howto rheo ` + - rheo + - no * - :ref:`REACTION ` - chemical reactions in classical MD - :doc:`fix bond/react ` diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 342ef081de..9bc9c935a7 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -379,7 +379,7 @@ See README file in the tools/fep directory. i-PI tool ------------------- -.. versionchanged:: TBD +.. versionchanged:: 27June2024 The tools/i-pi directory used to contain a bundled version of the i-PI software package for use with LAMMPS. This version, however, was @@ -389,7 +389,7 @@ The i-PI package was created and is maintained by Michele Ceriotti, michele.ceriotti at gmail.com, to interface to a variety of molecular dynamics codes. -i-PI is now available via PyPi using the pip package manager at: +i-PI is now available via PyPI using the pip package manager at: https://pypi.org/project/ipi/ Here are the commands to set up a virtual environment and install @@ -728,8 +728,8 @@ CMake is required. The LAMMPS GUI has been successfully compiled and tested on: - Ubuntu Linux 20.04LTS x86_64 using GCC 9, Qt version 5.12 -- Fedora Linux 38 x86\_64 using GCC 13 and Clang 16, Qt version 5.15LTS -- Fedora Linux 38 x86\_64 using GCC 13, Qt version 6.5LTS +- Fedora Linux 40 x86\_64 using GCC 14 and Clang 17, Qt version 5.15LTS +- Fedora Linux 40 x86\_64 using GCC 14, Qt version 6.5LTS - Apple macOS 12 (Monterey) and macOS 13 (Ventura) with Xcode on arm64 and x86\_64, Qt version 5.15LTS - Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.36, Qt version 5.15LTS - Windows 10 and 11 x86_64 with MinGW / GCC 10.0 cross-compiler on Fedora 38, Qt version 5.15LTS @@ -771,22 +771,23 @@ if necessary. When both, Qt5 and Qt6 are available, Qt6 will be preferred unless ``-D LAMMPS_GUI_USE_QT5=yes`` is set. It should be possible to build the LAMMPS GUI as a standalone -compilation (e.g. when LAMMPS has been compiled with traditional make), -then the CMake configuration needs to be told where to find the LAMMPS +compilation (e.g. when LAMMPS has been compiled with traditional make). +Then the CMake configuration needs to be told where to find the LAMMPS headers and the LAMMPS library, via ``-D LAMMPS_SOURCE_DIR=/path/to/lammps/src``. CMake will try to guess a build folder with the LAMMPS library from that path, but it can also be set with ``-D LAMMPS_LIB_DIR=/path/to/lammps/lib``. Rather than linking to the LAMMPS library during compilation, it is also -possible to compile the GUI with a plugin loader library that will load +possible to compile the GUI with a plugin loader that will load the LAMMPS library dynamically at runtime during the start of the GUI from a shared library; e.g. ``liblammps.so`` or ``liblammps.dylib`` or ``liblammps.dll`` (depending on the operating system). This has the -advantage that the LAMMPS library can be updated LAMMPS without having -to recompile the GUI. The ABI of the LAMMPS C-library interface is very -stable and generally backward compatible. This feature is enabled by -setting ``-D LAMMPS_GUI_USE_PLUGIN=on`` and then ``-D +advantage that the LAMMPS library can be built from updated or modified +LAMMPS source without having to recompile the GUI. The ABI of the +LAMMPS C-library interface is very stable and generally backward +compatible. This feature is enabled by setting +``-D LAMMPS_GUI_USE_PLUGIN=on`` and then ``-D LAMMPS_PLUGINLIB_DIR=/path/to/lammps/plugin/loader``. Typically, this would be the ``examples/COUPLE/plugin`` folder of the LAMMPS distribution. @@ -798,8 +799,8 @@ macOS """"" When building on macOS, the build procedure will try to manufacture a -drag-n-drop installer, LAMMPS-macOS-multiarch.dmg, when using the 'dmg' -target (i.e. ``cmake --build --target dmg`` or ``make dmg``. +drag-n-drop installer, ``LAMMPS-macOS-multiarch.dmg``, when using the +'dmg' target (i.e. ``cmake --build --target dmg`` or ``make dmg``. To build multi-arch executables that will run on both, arm64 and x86_64 architectures natively, it is necessary to set the CMake variable ``-D @@ -838,12 +839,12 @@ and LAMMPS GUI can be launched from anywhere from the command line. The standard CMake build procedure can be applied and the ``mingw-cross.cmake`` preset used. By using ``mingw64-cmake`` the CMake -command will automatically include a suitable CMake toolset file (the -regular cmake command can be used after that). After building the -libraries and executables, you can build the target 'zip' -(i.e. ``cmake --build --target zip`` or ``make zip`` -to stage all installed files into a LAMMPS_GUI folder and then -run a script to copy all required dependencies, some other files, +command will automatically include a suitable CMake toolchain file (the +regular cmake command can be used after that to modify the configuration +settings, if needed). After building the libraries and executables, +you can build the target 'zip' (i.e. ``cmake --build --target zip`` +or ``make zip`` to stage all installed files into a LAMMPS_GUI folder +and then run a script to copy all required dependencies, some other files, and create a zip file from it. Linux @@ -1328,7 +1329,7 @@ for Tcl with: .. code-block:: bash swig -tcl -module tcllammps lammps.i - gcc -fPIC -shared $(pkgconf --cflags tcl) -o tcllammps.so \ + gcc -fPIC -shared $(pkg-config tcl --cflags) -o tcllammps.so \ lammps_wrap.c -L ../src/ -llammps tclsh @@ -1339,8 +1340,8 @@ functions included with: swig -tcl -module tcllmps lammps_shell.i gcc -o tcllmpsh lammps_wrap.c -Xlinker -export-dynamic \ - -DHAVE_CONFIG_H $(pkgconf --cflags tcl) \ - $(pkgconf --libs tcl) -L ../src -llammps + -DHAVE_CONFIG_H $(pkg-config tcl --cflags) \ + $(pkg-config tcl --libs) -L ../src -llammps In both cases it is assumed that the LAMMPS library was compiled as a shared library in the ``src`` folder. Otherwise the last diff --git a/doc/src/atom_modify.rst b/doc/src/atom_modify.rst index 21590e6680..9091626feb 100644 --- a/doc/src/atom_modify.rst +++ b/doc/src/atom_modify.rst @@ -71,11 +71,11 @@ all atoms, e.g. in a data or restart file. atom IDs are required, due to how neighbor lists are built. The *map* keyword determines how atoms with specific IDs are found -when required. An example are the bond (angle, etc) methods which -need to find the local index of an atom with a specific global ID -which is a bond (angle, etc) partner. LAMMPS performs this operation -efficiently by creating a "map", which is either an *array* or *hash* -table, as described below. +when required. For example, the bond (angle, etc) methods need to +find the local index of an atom with a specific global ID which is a +bond (angle, etc) partner. LAMMPS performs this operation efficiently +by creating a "map", which is either an *array* or *hash* table, as +described below. When the *map* keyword is not specified in your input script, LAMMPS only creates a map for :doc:`atom_styles ` for molecular @@ -83,34 +83,39 @@ systems which have permanent bonds (angles, etc). No map is created for atomic systems, since it is normally not needed. However some LAMMPS commands require a map, even for atomic systems, and will generate an error if one does not exist. The *map* keyword thus -allows you to force the creation of a map. The *yes* value will -create either an *array* or *hash* style map, as explained in the next -paragraph. The *array* and *hash* values create an array-style or -hash-style map respectively. +allows you to force the creation of a map. -For an *array*\ -style map, each processor stores a lookup table of -length N, where N is the largest atom ID in the system. This is a -fast, simple method for many simulations, but requires too much memory -for large simulations. For a *hash*\ -style map, a hash table is -created on each processor, which finds an atom ID in constant time -(independent of the global number of atom IDs). It can be slightly -slower than the *array* map, but its memory cost is proportional to -the number of atoms owned by a processor, i.e. N/P when N is the total -number of atoms in the system and P is the number of processors. +Specifying a value of *yes* will create either an array-style or +hash-style map, depending on the size of the system. If no atom ID is +larger than 1 million, then an array-style map is used, otherwise a +hash-style map is used. Specifying a value of *array* or *hash* +creates an array-style or hash-style map respectively, regardless of +the size of the system. -The *first* keyword allows a :doc:`group ` to be specified whose -atoms will be maintained as the first atoms in each processor's list -of owned atoms. This in only useful when the specified group is a -small fraction of all the atoms, and there are other operations LAMMPS -is performing that will be sped-up significantly by being able to loop -over the smaller set of atoms. Otherwise the reordering required by -this option will be a net slow-down. The :doc:`neigh_modify include ` and :doc:`comm_modify group ` -commands are two examples of commands that require this setting to -work efficiently. Several :doc:`fixes `, most notably time -integration fixes like :doc:`fix nve `, also take advantage of -this setting if the group they operate on is the group specified by -this command. Note that specifying "all" as the group-ID effectively -turns off the *first* option. +For an array-style map, each processor stores a lookup table of length +N, where N is the largest atom ID in the system. This is a fast, +simple method for many simulations, but requires too much memory for +large simulations. For a hash-style map, a hash table is created on +each processor, which finds an atom ID in constant time (independent +of the global number of atom IDs). It can be slightly slower than the +*array* map, but its memory cost is proportional to the number of +atoms owned by a processor, i.e. N/P when N is the total number of +atoms in the system and P is the number of processors. + +The *first* keyword allows a :doc:`group ` to be specified +whose atoms will be maintained as the first atoms in each processor's +list of owned atoms. This in only useful when the specified group is +a small fraction of all the atoms, and there are other operations +LAMMPS is performing that will be sped-up significantly by being able +to loop over the smaller set of atoms. Otherwise the reordering +required by this option will be a net slow-down. The +:doc:`neigh_modify include ` and :doc:`comm_modify group +` commands are two examples of commands that require this +setting to work efficiently. Several :doc:`fixes `, most notably +time integration fixes like :doc:`fix nve `, also take +advantage of this setting if the group they operate on is the group +specified by this command. Note that specifying "all" as the group-ID +effectively turns off the *first* option. It is OK to use the *first* keyword with a group that has not yet been defined, e.g. to use the atom_modify first command at the beginning of @@ -148,15 +153,16 @@ cache locality will be undermined. .. note:: - Running a simulation with sorting on versus off should not - change the simulation results in a statistical sense. However, a - different ordering will induce round-off differences, which will lead - to diverging trajectories over time when comparing two simulations. - Various commands, particularly those which use random numbers - (e.g. :doc:`velocity create `, and :doc:`fix langevin `), may generate (statistically identical) - results which depend on the order in which atoms are processed. The - order of atoms in a :doc:`dump ` file will also typically change - if sorting is enabled. + Running a simulation with sorting on versus off should not change + the simulation results in a statistical sense. However, a + different ordering will induce round-off differences, which will + lead to diverging trajectories over time when comparing two + simulations. Various commands, particularly those which use random + numbers (e.g. :doc:`velocity create `, and :doc:`fix + langevin `), may generate (statistically identical) + results which depend on the order in which atoms are processed. + The order of atoms in a :doc:`dump ` file will also typically + change if sorting is enabled. .. note:: @@ -183,12 +189,13 @@ Default By default, *id* is yes. By default, atomic systems (no bond topology info) do not use a map. For molecular systems (with bond topology -info), a map is used. The default map style is array if no atom ID is -larger than 1 million, otherwise the default is hash. By default, a -"first" group is not defined. By default, sorting is enabled with a -frequency of 1000 and a binsize of 0.0, which means the neighbor -cutoff will be used to set the bin size. If no neighbor cutoff is -defined, sorting will be turned off. +info), the default is to use a map of either *array* or *hash* style +depending on the size of the system, as explained above for the *map +yes* keyword/value option. By default, a *first* group is not +defined. By default, sorting is enabled with a frequency of 1000 and +a binsize of 0.0, which means the neighbor cutoff will be used to set +the bin size. If no neighbor cutoff is defined, sorting will be turned +off. ---------- diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst index f11cdf54b9..2e6a6e1cbe 100644 --- a/doc/src/atom_style.rst +++ b/doc/src/atom_style.rst @@ -189,6 +189,14 @@ the Additional Information section below. - *atomic* + molecule, radius, rmass + "smd data" - :ref:`MACHDYN ` - Smooth Mach Dynamics models + * - *rheo* + - *atomic* + rho, status + - :ref:`RHEO ` + - solid and fluid RHEO particles + * - *rheo/thermal* + - *atomic* + rho, status, energy, temperature + - :ref:`RHEO ` + - RHEO particles with temperature * - *sph* - *atomic* + "sph data" - :ref:`SPH ` diff --git a/doc/src/bond_oxdna.rst b/doc/src/bond_oxdna.rst index 1bce606da7..f395634b0b 100644 --- a/doc/src/bond_oxdna.rst +++ b/doc/src/bond_oxdna.rst @@ -27,6 +27,7 @@ Examples .. code-block:: LAMMPS + # LJ units bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 @@ -36,6 +37,32 @@ Examples bond_style oxrna2/fene bond_coeff * 2.0 0.25 0.76107 + bond_style oxdna/fene + bond_coeff * oxdna_lj.cgdna + + # Real units + bond_style oxdna/fene + bond_coeff * 11.92337812042065 2.1295 6.409795 + + bond_style oxdna2/fene + bond_coeff * 11.92337812042065 2.1295 6.4430152 + + bond_style oxrna2/fene + bond_coeff * 11.92337812042065 2.1295 6.482800913 + + bond_style oxrna2/fene + bond_coeff * oxrna2_real.cgdna + +.. note:: + + The coefficients in the above examples have to be kept fixed and + cannot be changed without reparameterizing the entire model. They are + provided in forms compatible with both *units lj* and *units real* + (see documentation of :doc:`units `). These can also be read + from a potential file with correct unit style by specifying the name + of the file. Several potential files for each unit style are included + in the ``potentials`` directory of the LAMMPS distribution. + Description """"""""""" @@ -46,15 +73,14 @@ The *oxdna/fene*, *oxdna2/fene*, and *oxrna2/fene* bond styles use the potential E = - \frac{\epsilon}{2} \ln \left[ 1 - \left(\frac{r-r_0}{\Delta}\right)^2\right] to define a modified finite extensible nonlinear elastic (FENE) -potential :ref:`(Ouldridge) ` to model the connectivity of the -phosphate backbone in the oxDNA/oxRNA force field for coarse-grained +potential :ref:`(Ouldridge) ` to model the connectivity of +the phosphate backbone in the oxDNA/oxRNA force field for coarse-grained modelling of DNA/RNA. The following coefficients must be defined for the bond type via the :doc:`bond_coeff ` command as given in the above example, or -in the data file or restart files read by the -:doc:`read_data ` or :doc:`read_restart ` -commands: +in the data file or restart files read by the :doc:`read_data +` or :doc:`read_restart ` commands: * :math:`\epsilon` (energy) * :math:`\Delta` (distance) @@ -62,41 +88,40 @@ commands: .. note:: - The oxDNA bond style has to be used together with the - corresponding oxDNA pair styles for excluded volume interaction - *oxdna/excv* , stacking *oxdna/stk* , cross-stacking *oxdna/xstk* and - coaxial stacking interaction *oxdna/coaxstk* as well as - hydrogen-bonding interaction *oxdna/hbond* (see also documentation of - :doc:`pair_style oxdna/excv `). For the oxDNA2 - :ref:`(Snodin) ` bond style the analogous pair styles - *oxdna2/excv* , *oxdna2/stk* , *oxdna2/xstk* , *oxdna2/coaxstk* , - *oxdna2/hbond* and an additional Debye-Hueckel pair style - *oxdna2/dh* have to be defined. The same applies to the oxRNA2 - :ref:`(Sulc1) ` styles. - The coefficients in the above example have to be kept fixed and cannot - be changed without reparameterizing the entire model. + The oxDNA bond style has to be used together with the corresponding + oxDNA pair styles for excluded volume interaction *oxdna/excv* , + stacking *oxdna/stk* , cross-stacking *oxdna/xstk* and coaxial + stacking interaction *oxdna/coaxstk* as well as hydrogen-bonding + interaction *oxdna/hbond* (see also documentation of :doc:`pair_style + oxdna/excv `). For the oxDNA2 :ref:`(Snodin) ` + bond style the analogous pair styles *oxdna2/excv* , *oxdna2/stk* , + *oxdna2/xstk* , *oxdna2/coaxstk* , *oxdna2/hbond* and an additional + Debye-Hueckel pair style *oxdna2/dh* have to be defined. The same + applies to the oxRNA2 :ref:`(Sulc1) ` styles. .. note:: - This bond style has to be used with the *atom_style hybrid bond ellipsoid oxdna* - (see documentation of :doc:`atom_style `). The *atom_style oxdna* - stores the 3'-to-5' polarity of the nucleotide strand, which is set through - 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. + This bond style has to be used with the *atom_style hybrid bond + ellipsoid oxdna* (see documentation of :doc:`atom_style + `). The *atom_style oxdna* stores the 3'-to-5' polarity + of the nucleotide strand, which is set through 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 `. + 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 -setup tool which creates single straight or helical DNA strands, DNA/RNA -duplexes or arrays of DNA/RNA duplexes can be found in -examples/PACKAGES/cgdna/util/. +``examples/PACKAGES/cgdna/examples/oxDNA/`, `.../oxDNA2/`` and +``.../oxRNA2/``. A simple python setup tool which creates single +straight or helical DNA strands, DNA/RNA duplexes or arrays of DNA/RNA +duplexes can be found in ``examples/PACKAGES/cgdna/util/``. Please cite :ref:`(Henrich) ` in any publication that uses this implementation. An updated documentation that contains general information @@ -113,6 +138,39 @@ and for sequence-specific hydrogen-bonding and stacking interactions ---------- +Potential file reading +"""""""""""""""""""""" + +For each style oxdna, oxdna2 and oxrna2, the first parameter argument +can be a filename, and if it is, no further arguments should be +supplied. Therefore the following command: + +.. code-block:: LAMMPS + + bond_style oxdna/fene + bond_coeff * oxdna_lj.cgdna + +will be interpreted as a request to read the (FENE) potential +:ref:`(Ouldridge) ` parameters from the file with the given +name. The file can define multiple potential parameters for both bonded +and pair interactions, but for the above bonded interactions there must +exist in the file a line of the form: + +.. code-block:: LAMMPS + + * fene epsilon delta r0 + +There are sample potential files for each unit style in the +``potentials`` directory of the LAMMPS distribution. The potential file +unit system must align with the units defined via the :doc:`units +` command. For conversion between different *LJ* and *real* unit +systems for oxDNA, the python tool *lj2real.py* located in the +``examples/PACKAGES/cgdna/util/`` directory can be used. This tool +assumes similar file structure to the examples found in +``examples/PACKAGES/cgdna/examples/``. + +---------- + Restrictions """""""""""" diff --git a/doc/src/bond_rheo_shell.rst b/doc/src/bond_rheo_shell.rst new file mode 100644 index 0000000000..f83219b9f3 --- /dev/null +++ b/doc/src/bond_rheo_shell.rst @@ -0,0 +1,188 @@ +.. index:: bond_style rheo/shell + +bond_style rheo/shell command +============================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + bond_style rheo/shell keyword value attribute1 attribute2 ... + +* required keyword = *t/form* +* optional keyword = *store/local* + + .. parsed-literal:: + + *t/form* value = formation time for a bond (time units) + + *store/local* values = fix_ID N attributes ... + * fix_ID = ID of associated internal fix to store data + * N = prepare data for output every this many timesteps + * attributes = zero or more of the below attributes may be appended + + *id1, id2* = IDs of 2 atoms in the bond + *time* = the timestep the bond broke + *x, y, z* = the center of mass position of the 2 atoms when the bond broke (distance units) + *x/ref, y/ref, z/ref* = the initial center of mass position of the 2 atoms (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + bond_style rheo/shell t/form 10.0 + bond_coeff 1 1.0 0.05 0.1 + +Description +""""""""""" + +.. versionadded:: TBD + +The *rheo/shell* bond style is designed to work with +:doc:`fix rheo/oxidation ` which creates candidate +bonds between eligible surface or near-surface particles. When a bond +is first created, it computes no forces and starts a timer. Forces are +not computed until the timer reaches the specified bond formation time, +*t/form*, and the bond is enabled and applies forces. If the two particles +move outside of the maximum bond distance or move into the bulk before +the timer reaches *t/form*, the bond automatically deletes itself. This +deletion is not recorded as a broken bond in the optional *store/local* fix. + +Before bonds are enabled, they are still treated as regular bonds by +all other parts of LAMMPS. This means they are written to data files +and counted in computes such as :doc:`nbond/atom `. +To only count enabled bonds, use the *nbond/shell* attribute in +:doc:`compute rheo/property/atom `. + +When enabled, the bond then computes forces based on deviations from +the initial reference state of the two atoms much like a BPM style +bond (as further discussed in the :doc:`BPM howto page `). +The reference state is stored by each bond when it is first enabled. +Data is then preserved across run commands and is written to +:doc:`binary restart files ` such that restarting the system +will not reset the reference state of a bond or the timer. + +This bond style is based on a model described in +:ref:`(Clemmer) `. The force has a magnitude of + +.. math:: + + F = 2 k (r - r_0) + \frac{2 k}{r_0^2 \epsilon_c^2} (r - r_0)^3 + +where :math:`k` is a stiffness, :math:`r` is the current distance +and :math:`r_0` is the initial distance between the two particles, and +:math:`\epsilon_c` is maximum strain beyond which a bond breaks. This +is done by setting the bond type to 0 such that forces are no longer +computed. + +A damping force proportional to the difference in the normal velocity +of particles is also applied to bonded particles: + +.. math:: + + F_D = - \gamma w (\hat{r} \bullet \vec{v}) + +where :math:`\gamma` is the damping strength, :math:`\hat{r}` is the +displacement normal vector, and :math:`\vec{v}` is the velocity difference +between the two particles. + +The following coefficients must be defined for each bond type via the +:doc:`bond_coeff ` command as in the example above, or in +the data file or restart files read by the :doc:`read_data +` or :doc:`read_restart ` commands: + +* :math:`k` (force/distance units) +* :math:`\epsilon_c` (unit less) +* :math:`\gamma` (force/velocity units) + +Unlike other BPM-style bonds, this bond style does not update special +bond settings when bonds are created or deleted. This bond style also +does not enforce specific :doc:`special_bonds ` settings. +This behavior is purposeful such :doc:`RHEO pair ` forces +and heat flows are still calculated. + +If the *store/local* keyword is used, an internal fix will track bonds that +break during the simulation. Whenever a bond breaks, data is processed +and transferred to an internal fix labeled *fix_ID*. This allows the +local data to be accessed by other LAMMPS commands. Following this optional +keyword, a list of one or more attributes is specified. These include the +IDs of the two atoms in the bond. The other attributes for the two atoms +include the timestep during which the bond broke and the current/initial +center of mass position of the two atoms. + +Data is continuously accumulated over intervals of *N* +timesteps. At the end of each interval, all of the saved accumulated +data is deleted to make room for new data. Individual datum may +therefore persist anywhere between *1* to *N* timesteps depending on +when they are saved. This data can be accessed using the *fix_ID* and a +:doc:`dump local ` command. To ensure all data is output, +the dump frequency should correspond to the same interval of *N* +timesteps. A dump frequency of an integer multiple of *N* can be used +to regularly output a sample of the accumulated data. + +Note that when unbroken bonds are dumped to a file via the +:doc:`dump local ` command, bonds with type 0 (broken bonds) +are not included. +The :doc:`delete_bonds ` command can also be used to +query the status of broken bonds or permanently delete them, e.g.: + +.. code-block:: LAMMPS + + delete_bonds all stats + delete_bonds all bond 0 remove + +---------- + +Restart and other info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +This bond style writes the reference state of each bond to +:doc:`binary restart files `. Loading a restart +file will properly restore bonds. However, the reference state is NOT +written to data files. Therefore reading a data file will not +restore bonds and will cause their reference states to be redefined. + +If the *store/local* option is used, an internal fix will calculate +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, broken bonds. 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 ` page +for an overview of LAMMPS output options. + +The vector or array will be floating point values that correspond to +the specified attribute. + +The single() function of this bond style returns 0.0 for the energy +of a bonded interaction, since energy is not conserved in these +dissipative potentials. The single() function also calculates two +extra bond quantities, the initial distance :math:`r_0` and a time. +These extra quantities can be accessed by the +:doc:`compute bond/local ` command as *b1* and *b2*\ . + +Restrictions +"""""""""""" + +This bond style is part of the RHEO package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`bond_coeff `, :doc:`fix rheo/oxidation ` + +Default +""""""" + +NA + +---------- + +.. _rheo_clemmer: + +**(Clemmer)** Clemmer, Pierce, O'Connor, Nevins, Jones, Lechman, Tencer, Appl. Math. Model., 130, 310-326 (2024). diff --git a/doc/src/bond_style.rst b/doc/src/bond_style.rst index 95f463e695..da56fe7fbb 100644 --- a/doc/src/bond_style.rst +++ b/doc/src/bond_style.rst @@ -105,6 +105,7 @@ accelerated styles exist. * :doc:`oxdna2/fene ` - same as oxdna but used with different pair styles * :doc:`oxrna2/fene ` - modified FENE bond suitable for RNA modeling * :doc:`quartic ` - breakable quartic bond +* :doc:`rheo/shell ` - shell bond for oxidation modeling in RHEO * :doc:`special ` - enable special bond exclusions for 1-5 pairs and beyond * :doc:`table ` - tabulated by bond length diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 7b620deed7..0690ec57c3 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -272,6 +272,10 @@ The individual style names on the :doc:`Commands compute ` pag * :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:`pod/atom ` - POD descriptors for each atom +* :doc:`podd/atom ` - derivative of POD descriptors for each atom +* :doc:`pod/local ` - local POD descriptors and their derivatives +* :doc:`pod/global ` - global POD descriptors and their derivatives * :doc:`pressure ` - total pressure and pressure tensor * :doc:`pressure/alchemy ` - mixed system total pressure and pressure tensor for :doc:`fix alchemy ` runs * :doc:`pressure/uef ` - pressure tensor in the reference frame of an applied flow field @@ -286,6 +290,7 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`reduce ` - combine per-atom quantities into a single global value * :doc:`reduce/chunk ` - reduce per-atom quantities within each chunk * :doc:`reduce/region ` - same as compute reduce, within a region +* :doc:`rheo/property/atom ` - convert atom attributes in RHEO package to per-atom vectors/arrays * :doc:`rigid/local ` - extract rigid body attributes * :doc:`saed ` - electron diffraction intensity on a mesh of reciprocal lattice nodes * :doc:`slcsa/atom ` - perform Supervised Learning Crystal Structure Analysis (SL-CSA) diff --git a/doc/src/compute_nbond_atom.rst b/doc/src/compute_nbond_atom.rst index f438836534..274d958a10 100644 --- a/doc/src/compute_nbond_atom.rst +++ b/doc/src/compute_nbond_atom.rst @@ -8,10 +8,17 @@ Syntax .. code-block:: LAMMPS - compute ID group-ID nbond/atom + compute ID group-ID nbond/atom keyword value * ID, group-ID are documented in :doc:`compute ` command * nbond/atom = style name of this compute command +* zero or more keyword/value pairs may be appended +* keyword = *bond/type* + + .. parsed-literal:: + + *bond/type* value = *btype* + *btype* = bond type included in count Examples """""""" @@ -19,6 +26,7 @@ Examples .. code-block:: LAMMPS compute 1 all nbond/atom + compute 1 all nbond/atom bond/type 2 Description """"""""""" @@ -31,6 +39,9 @@ the :doc:`Howto broken bonds ` page for more information. The number of bonds will be zero for atoms not in the specified compute group. This compute does not depend on Newton bond settings. +If the keyword *bond/type* is specified, only bonds of *btype* are +counted. + Output info """"""""""" diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst new file mode 100644 index 0000000000..caa70dfa2c --- /dev/null +++ b/doc/src/compute_pod_atom.rst @@ -0,0 +1,145 @@ +.. index:: compute pod/atom +.. index:: compute podd/atom +.. index:: compute pod/local +.. index:: compute pod/global + +compute pod/atom command +======================== + +compute podd/atom command +========================= + +compute pod/local command +========================= + +compute pod/global command +========================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + compute ID group-ID pod/atom param.pod coefficients.pod + compute ID group-ID podd/atom param.pod coefficients.pod + compute ID group-ID pod/local param.pod coefficients.pod + compute ID group-ID pod/global param.pod coefficients.pod + +* ID, group-ID are documented in :doc:`compute ` command +* pod/atom = style name of this compute command +* param.pod = the parameter file specifies parameters of the POD descriptors +* coefficients.pod = the coefficient file specifies coefficients of the POD potential + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute d all pod/atom Ta_param.pod + compute dd all podd/atom Ta_param.pod + compute ldd all pod/local Ta_param.pod + compute gdd all podd/global Ta_param.pod + compute d all pod/atom Ta_param.pod Ta_coefficients.pod + compute dd all podd/atom Ta_param.pod Ta_coefficients.pod + compute ldd all pod/local Ta_param.pod Ta_coefficients.pod + compute gdd all podd/global Ta_param.pod Ta_coefficients.pod + +Description +""""""""""" + +.. versionadded:: 27June2024 + +Define a computation that calculates a set of quantities related to the +POD descriptors of the atoms in a group. These computes are used +primarily for calculating the dependence of energy and force components +on the linear coefficients in the :doc:`pod pair_style `, +which is useful when training a POD potential to match target data. POD +descriptors of an atom are characterized by the radial and angular +distribution of neighbor atoms. The detailed mathematical definition is +given in the papers by :ref:`(Nguyen and Rohskopf) `, +:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, +and :ref:`(Nguyen and Sema) `. + +Compute *pod/atom* calculates the per-atom POD descriptors. + +Compute *podd/atom* calculates derivatives of the per-atom POD +descriptors with respect to atom positions. + +Compute *pod/local* calculates the per-atom POD descriptors and their +derivatives with respect to atom positions. + +Compute *pod/global* calculates the global POD descriptors and their +derivatives with respect to atom positions. + +Examples how to use Compute POD commands are found in the directory +``examples/PACKAGES/pod``. + + +.. warning:: + + All of these compute styles produce *very* large per-atom output + arrays that scale with the total number of atoms in the system. + This will result in *very* large memory consumption for systems + with a large number of atoms. + +---------- + +Output info +""""""""""" + +Compute *pod/atom* produces an 2D array of size :math:`N \times M`, +where :math:`N` is the number of atoms and :math:`M` is the number of +descriptors. Each column corresponds to a particular POD descriptor. + +Compute *podd/atom* produces an 2D array of size :math:`N \times (M * 3 +N)`. Each column corresponds to a particular derivative of a POD +descriptor. + +Compute *pod/local* produces an 2D array of size :math:`(1 + 3N) \times +(M * N)`. The first row contains the per-atom descriptors, and the last +3N rows contain the derivatives of the per-atom descriptors with respect +to atom positions. + +Compute *pod/global* produces an 2D array of size :math:`(1 + 3N) \times +(M)`. The first row contains the global descriptors, and the last 3N +rows contain the derivatives of the global descriptors with respect to +atom positions. + +Restrictions +"""""""""""" + +These computes are part of the ML-POD package. They are only enabled +if LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fitpod `, +:doc:`pair_style pod ` + + +Default +""""""" + +none + +---------- + +.. _Nguyen20222c: + +**(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). + +.. _Nguyen20232c: + +**(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). + +.. _Nguyen20242c: + +**(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). + +.. _Nguyen20243c: + +**(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). + + diff --git a/doc/src/compute_rdf.rst b/doc/src/compute_rdf.rst index 85e758016e..1330c6f300 100644 --- a/doc/src/compute_rdf.rst +++ b/doc/src/compute_rdf.rst @@ -13,8 +13,8 @@ Syntax * ID, group-ID are documented in :doc:`compute ` command * rdf = style name of this compute command * Nbin = number of RDF bins -* itypeN = central atom type for Nth RDF histogram (see asterisk form below) -* jtypeN = distribution atom type for Nth RDF histogram (see asterisk form below) +* itypeN = central atom type for Nth RDF histogram (integer, type label, or asterisk form) +* jtypeN = distribution atom type for Nth RDF histogram (integer, type label, or asterisk form) * zero or more keyword/value pairs may be appended * keyword = *cutoff* @@ -96,14 +96,16 @@ is computed for :math:`g(r)` between all atom types. If one or more pairs are listed, then a separate histogram is generated for each *itype*,\ *jtype* pair. -The *itypeN* and *jtypeN* settings can be specified in one of two -ways. An explicit numeric value can be used, as in the fourth example -above. Or a wild-card asterisk can be used to specify a range of atom -types. This takes the form "\*" or "\*n" or "m\*" or "m\*n". If -:math:`N` is the number of atom types, then an asterisk with no numeric values -means all types from 1 to :math:`N`. A leading asterisk means all types from 1 -to n (inclusive). A trailing asterisk means all types from m to :math:`N` -(inclusive). A middle asterisk means all types from m to n (inclusive). +The *itypeN* and *jtypeN* settings can be specified in one of three +ways. One or both of the types in the I,J pair can be a +:doc:`type label `. Or an explicit numeric value can be +used, as in the fourth example above. Or a wild-card asterisk can be used +to specify a range of atom types. This takes the form "\*" or "\*n" or +"m\*" or "m\*n". If :math:`N` is the number of atom types, then an asterisk +with no numeric values means all types from 1 to :math:`N`. A leading +asterisk means all types from 1 to n (inclusive). A trailing asterisk +means all types from m to :math:`N` (inclusive). A middle asterisk means +all types from m to n (inclusive). If both *itypeN* and *jtypeN* are single values, as in the fourth example above, this means that a :math:`g(r)` is computed where atoms of type *itypeN* diff --git a/doc/src/compute_rheo_property_atom.rst b/doc/src/compute_rheo_property_atom.rst new file mode 100644 index 0000000000..f34b2225f5 --- /dev/null +++ b/doc/src/compute_rheo_property_atom.rst @@ -0,0 +1,143 @@ +.. index:: compute rheo/property/atom + +compute rheo/property/atom command +================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + compute ID group-ID rheo/property/atom input1 input2 ... + +* ID, group-ID are documented in :doc:`compute ` command +* rheo/property/atom = style name of this compute command +* input = one or more atom attributes + + .. parsed-literal:: + + possible attributes = phase, surface, surface/r, + surface/divr, surface/n/a, coordination, + shift/v/a, energy, temperature, heatflow, + conductivity, cv, viscosity, pressure, rho, + grad/v/ab, stress/v/ab, stress/t/ab, nbond/shell + + .. parsed-literal:: + + *phase* = atom phase state + *surface* = atom surface status + *surface/r* = atom distance from the surface + *surface/divr* = divergence of position at atom position + *surface/n/a* = a-component of surface normal vector + *coordination* = coordination number + *shift/v/a* = a-component of atom shifting velocity + *energy* = atom energy + *temperature* = atom temperature + *heatflow* = atom heat flow + *conductivity* = atom conductivity + *cv* = atom specific heat + *viscosity* = atom viscosity + *pressure* = atom pressure + *rho* = atom density + *grad/v/ab* = ab-component of atom velocity gradient tensor + *stress/v/ab* = ab-component of atom viscous stress tensor + *stress/t/ab* = ab-component of atom total stress tensor (pressure and viscous) + *nbond/shell* = number of oxide bonds + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute 1 all rheo/property/atom phase surface/r surface/n/* pressure + compute 2 all rheo/property/atom shift/v/x grad/v/xx stress/v/* + +Description +""""""""""" + +.. versionadded:: TBD + +Define a computation that stores atom attributes specific to the RHEO +package for each atom in the group. This is useful so that the values +can be used by other :doc:`output commands ` that take +computes as inputs. See for example, the +:doc:`compute reduce `, +:doc:`fix ave/atom `, +:doc:`fix ave/histo `, +:doc:`fix ave/chunk `, and +:doc:`atom-style variable ` commands. + +For vector attributes, e.g. *shift/v/*:math:`\alpha`, one must specify +:math:`\alpha` as the *x*, *y*, or *z* component, e.g. *shift/v/x*. +Alternatively, a wild card \* will include all components, *x* and *y* in +2D or *x*, *y*, and *z* in 3D. + +For tensor attributes, e.g. *grad/v/*:math:`\alpha \beta`, one must specify +both :math:`\alpha` and :math:`\beta` as *x*, *y*, or *z*, e.g. *grad/v/xy*. +Alternatively, a wild card \* will include all components. In 2D, this +includes *xx*, *xy*, *yx*, and *yy*. In 3D, this includes *xx*, *xy*, *xz*, +*yx*, *yy*, *yz*, *zx*, *zy*, and *zz*. + +Many properties require their respective fixes, listed below in related +commands, be defined. For instance, the *viscosity* attribute is the +viscosity of a particle calculated by +:doc:`fix rheo/viscous `. The meaning of less obvious +properties is described below. + +The *phase* property indicates whether the particle is in a fluid state, +a value of 0, or a solid state, a value of 1. + +The *surface* property indicates the surface designation produced by +the *interface/reconstruct* option of :doc:`fix rheo `. Bulk +particles have a value of 0, surface particles have a value of 1, and +splash particles have a value of 2. The *surface/r* property is the +distance from the surface, up to the kernel cutoff length. Surface particles +have a value of 0. The *surface/n/*:math:`\alpha` properties are the +components of the surface normal vector. + +The *shift/v/*:math:`\alpha` properties are the components of the shifting +velocity produced by the *shift* option of :doc:`fix rheo `. + +The *nbond/shell* property is the number of shell bonds that have been +activated from :doc:`bond style rheo/shell `. + +The values are stored in a per-atom vector or array as discussed +below. Zeroes are stored for atoms not in the specified group or for +quantities that are not defined for a particular particle in the group + +Output info +""""""""""" + +This compute calculates a per-atom vector or per-atom array depending +on the number of input values. Generally, if a single input is specified, +a per-atom vector is produced. If two or more inputs are specified, a +per-atom array is produced where the number of columns = the number of +inputs. However, if a wild card \* is used for a vector or tensor, then +the number of inputs is considered to be incremented by the dimension or +the dimension squared, respectively. The vector or array can be accessed +by any command that uses per-atom values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output +options. + +The vector or array values will be in whatever :doc:`units ` the +corresponding attribute is in (e.g., density units for *rho*). + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`dump custom `, :doc:`compute reduce `, +:doc:`fix ave/atom `, :doc:`fix ave/chunk `, +:doc:`fix rheo/viscosity `, +:doc:`fix rheo/pressure `, +:doc:`fix rheo/thermal `, +:doc:`fix rheo/oxdiation `, +:doc:`fix rheo ` + +Default +""""""" + +none diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 1b7bcecd13..44f569548b 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -10,7 +10,7 @@ Syntax create_atoms type style args keyword values ... -* type = atom type (1-Ntypes) of atoms to create (offset for molecule creation) +* type = atom type (1-Ntypes or type label) of atoms to create (offset for molecule creation) * style = *box* or *region* or *single* or *mesh* or *random* .. parsed-literal:: @@ -37,7 +37,7 @@ Syntax seed = random # seed (positive integer) *basis* values = M itype M = which basis atom - itype = atom type (1-N) to assign to this basis atom + itype = atom type (1-Ntypes or type label) to assign to this basis atom *ratio* values = frac seed frac = fraction of lattice sites (0 to 1) to populate randomly seed = random # seed (positive integer) @@ -74,6 +74,13 @@ Examples .. code-block:: LAMMPS create_atoms 1 box + + labelmap atom 1 Pt + create_atoms Pt box + + labelmap atom 1 C 2 Si + create_atoms C region regsphere basis Si C + create_atoms 3 region regsphere basis 2 3 create_atoms 3 region regsphere basis 2 3 ratio 0.5 74637 create_atoms 3 single 0 0 5 diff --git a/doc/src/delete_bonds.rst b/doc/src/delete_bonds.rst index 0b30ae5588..e03c4b3ac7 100644 --- a/doc/src/delete_bonds.rst +++ b/doc/src/delete_bonds.rst @@ -43,6 +43,9 @@ Examples delete_bonds all bond 0*3 special delete_bonds all stats + labelmap atom 4 hc + delete_bonds all atom hc special + Description """"""""""" @@ -59,19 +62,20 @@ For all styles, by default, an interaction is only turned off (or on) if all the atoms involved are in the specified group. See the *any* keyword to change the behavior. -Several of the styles (\ *atom*, *bond*, *angle*, *dihedral*, -*improper*\ ) take a *type* as an argument. The specified *type* should -be an integer from 0 to :math:`N`, where :math:`N` is the number of relevant +Several of the styles (\ *atom*, *bond*, *angle*, *dihedral*, *improper*\ ) +take a *type* as an argument. The specified *type* can be a +:doc:`type label `. Otherwise, the type should be an +integer from 0 to :math:`N`, where :math:`N` is the number of relevant types (atom types, bond types, etc.). A value of 0 is only relevant for -style *bond*\ ; see details below. In all cases, a wildcard asterisk +style *bond*\ ; see details below. For numeric types, a wildcard asterisk can be used in place of or in conjunction with the *type* argument to specify a range of types. This takes the form "\*" or "\*n" or "m\*" or -"m\*n". If :math:`N` is the number of types, then an asterisk with no numeric -values means all types from 0 to :math:`N`. A leading asterisk means all -types from 0 to n (inclusive). A trailing asterisk means all types -from m to N (inclusive). A middle asterisk means all types from m to -n (inclusive). Note that it is fine to include a type of 0 for -non-bond styles; it will simply be ignored. +"m\*n". If :math:`N` is the number of types, then an asterisk with no +numeric values means all types from 0 to :math:`N`. A leading asterisk +means all types from 0 to n (inclusive). A trailing asterisk means all +types from m to N (inclusive). A middle asterisk means all types from m to +n (inclusive). Note that it is fine to include a type of 0 for non-bond +styles; it will simply be ignored. For style *multi* all bond, angle, dihedral, and improper interactions of any type, involving atoms in the group, are turned off. diff --git a/doc/src/dump.rst b/doc/src/dump.rst index 2e61ad9921..a8175fa612 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -114,6 +114,7 @@ Syntax proc = ID of processor that owns atom procp1 = ID+1 of processor that owns atom type = atom type + typelabel = atom :doc:`type label ` element = name of atom element, as defined by :doc:`dump_modify ` command mass = atom mass x,y,z = unscaled atom coordinates @@ -470,8 +471,9 @@ followed by one line per atom with the atom type and the :math:`x`-, :math:`y`-, and :math:`z`-coordinate of that atom. You can use the :doc:`dump_modify element ` option to change the output from using the (numerical) atom type to an element name (or some other -label). This will help many visualization programs to guess bonds and -colors. +label). This option will help many visualization programs to guess bonds +and colors. You can use the :doc:`dump_modify types labels ` +option to replace numeric atom types with :doc:`type labels `. .. versionadded:: 22Dec2022 @@ -774,21 +776,21 @@ command creates a per-atom array with six columns: Per-atom attributes used as arguments to the *custom* and *cfg* styles: -The *id*, *mol*, *proc*, *procp1*, *type*, *element*, *mass*, *vx*, -*vy*, *vz*, *fx*, *fy*, *fz*, *q* attributes are self-explanatory. +The *id*, *mol*, *proc*, *procp1*, *type*, *typelabel*, *element*, *mass*, +*vx*, *vy*, *vz*, *fx*, *fy*, *fz*, *q* attributes are self-explanatory. -*Id* is the atom ID. *Mol* is the molecule ID, included in the data -file for molecular systems. *Proc* is the ID of the processor (0 to +*Id* is the atom ID. *Mol* is the molecule ID, included in the data file +for molecular systems. *Proc* is the ID of the processor (0 to :math:`N_\text{procs}-1`) that currently owns the atom. *Procp1* is the proc ID+1, which can be convenient in place of a *type* attribute (1 to :math:`N_\text{types}`) for coloring atoms in a visualization program. -*Type* is the atom type (1 to :math:`N_\text{types}`). *Element* is -typically the chemical name of an element, which you must assign to each -type via the :doc:`dump_modify element ` command. More -generally, it can be any string you wish to associated with an atom -type. *Mass* is the atom mass. The quantities *vx*, *vy*, *vz*, *fx*, -*fy*, *fz*, and *q* are components of atom velocity and force and atomic -charge. +*Type* is the atom type (1 to :math:`N_\text{types}`). *Typelabel* is the +atom :doc:`type label `. *Element* is typically the +chemical name of an element, which you must assign to each type via the +:doc:`dump_modify element ` command. More generally, it can +be any string you wish to associated with an atom type. *Mass* is the atom +mass. The quantities *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, and *q* are +components of atom velocity and force and atomic charge. There are several options for outputting atom coordinates. The *x*, *y*, and *z* attributes write atom coordinates "unscaled", in the diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst index a9b71a98e2..79fdf2cc3e 100644 --- a/doc/src/dump_modify.rst +++ b/doc/src/dump_modify.rst @@ -17,7 +17,7 @@ Syntax * one or more keyword/value pairs may be appended * these keywords apply to various dump styles -* keyword = *append* or *at* or *balance* or *buffer* or *colname* or *delay* or *element* or *every* or *every/time* or *fileper* or *first* or *flush* or *format* or *header* or *image* or *label* or *maxfiles* or *nfile* or *pad* or *pbc* or *precision* or *region* or *refresh* or *scale* or *sfactor* or *skip* or *sort* or *tfactor* or *thermo* or *thresh* or *time* or *triclinic/general* or *units* or *unwrap* +* keyword = *append* or *at* or *balance* or *buffer* or *colname* or *delay* or *element* or *every* or *every/time* or *fileper* or *first* or *flush* or *format* or *header* or *image* or *label* or *maxfiles* or *nfile* or *pad* or *pbc* or *precision* or *region* or *refresh* or *scale* or *sfactor* or *skip* or *sort* or *tfactor* or *thermo* or *thresh* or *time* or *triclinic/general* or *types* or *units* or *unwrap* .. parsed-literal:: @@ -81,6 +81,7 @@ Syntax these 3 args can be replaced by the word "none" to turn off thresholding *time* arg = *yes* or *no* *triclinic/general* arg = *yes* or *no* + *types* value = *numeric* or *labels* *units* arg = *yes* or *no* *unwrap* arg = *yes* or *no* @@ -849,6 +850,13 @@ The default setting is *no*\ . ---------- +The *types* keyword applies only to the dump xyz style. If this keyword is +used with a value of *numeric*, then numeric atom types are printed in the +xyz file (default). If the value *labels* is specified, then +:doc:`type labels ` are printed for atom types. + +---------- + The *triclinic/general* keyword only applies to the dump *atom* and *custom* styles. It can only be used with a value of *yes* if the simulation box was created as a general triclinic box. See the @@ -960,11 +968,11 @@ The option defaults are * sort = id for dump styles *dcd*, *xtc*, and *xyz* * thresh = none * time = no -* triclinic/general no +* triclinic/general = no +* types = numeric * units = no * unwrap = no * compression_level = 9 (gz variants) * compression_level = 0 (zstd variants) * checksum = yes (zstd variants) - diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index 28afb990ff..3b348fa339 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -1,18 +1,19 @@ .. index:: fitpod fitpod command -====================== +============== Syntax """""" .. code-block:: LAMMPS - fitpod Ta_param.pod Ta_data.pod + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod * fitpod = style name of this command * Ta_param.pod = an input file that describes proper orthogonal descriptors (PODs) * Ta_data.pod = an input file that specifies DFT data used to fit a POD potential +* Ta_coefficients.pod (optional) = an input file that specifies trainable coefficients of a POD potential Examples """""""" @@ -20,20 +21,26 @@ Examples .. code-block:: LAMMPS fitpod Ta_param.pod Ta_data.pod + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Description """"""""""" .. versionadded:: 22Dec2022 Fit a machine-learning interatomic potential (ML-IAP) based on proper -orthogonal descriptors (POD). Two input files are required for this -command. The first input file describes a POD potential parameter -settings, while the second input file specifies the DFT data used for -the fitting procedure. +orthogonal descriptors (POD); please see :ref:`(Nguyen and Rohskopf) +`, :ref:`(Nguyen2023) `, :ref:`(Nguyen2024) +`, and :ref:`(Nguyen and Sema) ` for details. +The fitted POD potential can be used to run MD simulations via +:doc:`pair_style pod `. -The table below has one-line descriptions of all the keywords that can -be used in the first input file (i.e. ``Ta_param.pod`` in the example -above): +Two input files are required for this command. The first input file +describes a POD potential parameter settings, while the second input +file specifies the DFT data used for the fitting procedure. All keywords +except *species* have default values. If a keyword is not set in the +input file, its default value is used. The table below has one-line +descriptions of all the keywords that can be used in the first input +file (i.e. ``Ta_param.pod``) .. list-table:: :header-rows: 1 @@ -52,7 +59,7 @@ above): - INT - three integer constants specify boundary conditions * - rin - - 1.0 + - 0.5 - REAL - a real number specifies the inner cut-off radius * - rcut @@ -60,46 +67,75 @@ above): - REAL - a real number specifies the outer cut-off radius * - bessel_polynomial_degree - - 3 + - 4 - INT - the maximum degree of Bessel polynomials * - inverse_polynomial_degree - - 6 + - 8 - INT - the maximum degree of inverse radial basis functions + * - number_of_environment_clusters + - 1 + - INT + - the number of clusters for environment-adaptive potentials + * - number_of_principal_components + - 2 + - INT + - the number of principal components for dimensionality reduction * - onebody - 1 - BOOL - turns on/off one-body potential * - twobody_number_radial_basis_functions - - 6 + - 8 - INT - number of radial basis functions for two-body potential * - threebody_number_radial_basis_functions - - 5 + - 6 - INT - number of radial basis functions for three-body potential - * - threebody_number_angular_basis_functions + * - threebody_angular_degree - 5 - INT - - number of angular basis functions for three-body potential - * - fourbody_snap_twojmax + - angular degree for three-body potential + * - fourbody_number_radial_basis_functions + - 4 + - INT + - number of radial basis functions for four-body potential + * - fourbody_angular_degree + - 3 + - INT + - angular degree for four-body potential + * - fivebody_number_radial_basis_functions - 0 - INT - - band limit for SNAP bispectrum components (0,2,4,6,8... allowed) - * - fourbody_snap_chemflag + - number of radial basis functions for five-body potential + * - fivebody_angular_degree - 0 - - BOOL - - turns on/off the explicit multi-element variant of the SNAP bispectrum components - * - quadratic_pod_potential + - INT + - angular degree for five-body potential + * - sixbody_number_radial_basis_functions - 0 - - BOOL - - turns on/off quadratic POD potential + - INT + - number of radial basis functions for six-body potential + * - sixbody_angular_degree + - 0 + - INT + - angular degree for six-body potential + * - sevenbody_number_radial_basis_functions + - 0 + - INT + - number of radial basis functions for seven-body potential + * - sevenbody_angular_degree + - 0 + - INT + - angular degree for seven-body potential + +Note that both the number of radial basis functions and angular degree +must decrease as the body order increases. The next table describes all +keywords that can be used in the second input file (i.e. ``Ta_data.pod`` +in the example above): -All keywords except *species* have default values. If a keyword is not -set in the input file, its default value is used. The next table -describes all keywords that can be used in the second input file -(i.e. ``Ta_data.pod`` in the example above): .. list-table:: :header-rows: 1 @@ -125,6 +161,10 @@ describes all keywords that can be used in the second input file - "" - STRING - specifies the path to test data files in double quotes + * - path_to_environment_configuration_set + - "" + - STRING + - specifies the path to environment configuration files in double quotes * - fraction_training_data_set - 1.0 - REAL @@ -133,6 +173,14 @@ describes all keywords that can be used in the second input file - 0 - BOOL - turns on/off randomization of the training set + * - fraction_test_data_set + - 1.0 + - REAL + - a real number (<= 1.0) specifies the fraction of the test set used to validate POD + * - randomize_test_data_set + - 0 + - BOOL + - turns on/off randomization of the test set * - fitting_weight_energy - 100.0 - REAL @@ -161,6 +209,10 @@ describes all keywords that can be used in the second input file - 8 - INT - number of digits after the decimal points for numbers in the coefficient file + * - group_weights + - global + - STRING + - ``table`` uses group weights defined for each group named by filename All keywords except *path_to_training_data_set* have default values. If a keyword is not set in the input file, its default value is used. After @@ -172,14 +224,44 @@ successful training, a number of output files are produced, if enabled: * ``_test_analysis.pod`` reports detailed errors for all test configurations * ``_coefficients.pod`` contains the coefficients of the POD potential -After training the POD potential, ``Ta_param.pod`` and ``_coefficients.pod`` -are the two files needed to use the POD potential in LAMMPS. See -:doc:`pair_style pod ` for using the POD potential. Examples -about training and using POD potentials are found in the directory -lammps/examples/PACKAGES/pod. +After training the POD potential, ``Ta_param.pod`` and +``_coefficients.pod`` are the two files needed to use the POD +potential in LAMMPS. See :doc:`pair_style pod ` for using the +POD potential. Examples about training and using POD potentials are +found in the directory lammps/examples/PACKAGES/pod and the Github repo +https://github.com/cesmix-mit/pod-examples. -Parameterized Potential Energy Surface -"""""""""""""""""""""""""""""""""""""" +Loss Function Group Weights +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The *group_weights* keyword in the ``data.pod`` file is responsible for +weighting certain groups of configurations in the loss function. For +example: + +.. code-block:: LAMMPS + + group_weights table + Displaced_A15 100.0 1.0 + Displaced_BCC 100.0 1.0 + Displaced_FCC 100.0 1.0 + Elastic_BCC 100.0 1.0 + Elastic_FCC 100.0 1.0 + GSF_110 100.0 1.0 + GSF_112 100.0 1.0 + Liquid 100.0 1.0 + Surface 100.0 1.0 + Volume_A15 100.0 1.0 + Volume_BCC 100.0 1.0 + Volume_FCC 100.0 1.0 + +This will apply an energy weight of ``100.0`` and a force weight of +``1.0`` for all groups in the ``Ta`` example. The groups are named by +their respective filename. If certain groups are left out of this table, +then the globally defined weights from the ``fitting_weight_energy`` and +``fitting_weight_force`` keywords will be used. + +POD Potential +""""""""""""" We consider a multi-element system of *N* atoms with :math:`N_{\rm e}` unique elements. We denote by :math:`\boldsymbol r_n` and :math:`Z_n` @@ -187,535 +269,82 @@ position vector and type of an atom *n* in the system, respectively. Note that we have :math:`Z_n \in \{1, \ldots, N_{\rm e} \}`, :math:`\boldsymbol R = (\boldsymbol r_1, \boldsymbol r_2, \ldots, \boldsymbol r_N) \in \mathbb{R}^{3N}`, and :math:`\boldsymbol Z = (Z_1, -Z_2, \ldots, Z_N) \in \mathbb{N}^{N}`. The potential energy surface -(PES) of the system can be expressed as a many-body expansion of the -form +Z_2, \ldots, Z_N) \in \mathbb{N}^{N}`. The total energy of the +POD potential is expressed as :math:`E(\boldsymbol R, \boldsymbol Z) = +\sum_{i=1}^N E_i(\boldsymbol R_i, \boldsymbol Z_i)`, where .. math:: - E(\boldsymbol R, \boldsymbol Z, \boldsymbol{\eta}, \boldsymbol{\mu}) \ = \ & \sum_{i} V^{(1)}(\boldsymbol r_i, Z_i, \boldsymbol \mu^{(1)} ) + \frac12 \sum_{i,j} V^{(2)}(\boldsymbol r_i, \boldsymbol r_j, Z_i, Z_j, \boldsymbol \eta, \boldsymbol \mu^{(2)}) \\ - & + \frac16 \sum_{i,j,k} V^{(3)}(\boldsymbol r_i, \boldsymbol r_j, \boldsymbol r_k, Z_i, Z_j, Z_k, \boldsymbol \eta, \boldsymbol \mu^{(3)}) + \ldots - -where :math:`V^{(1)}` is the one-body potential often used for -representing external field or energy of isolated elements, and the -higher-body potentials :math:`V^{(2)}, V^{(3)}, \ldots` are symmetric, -uniquely defined, and zero if two or more indices take identical values. -The superscript on each potential denotes its body order. Each *q*-body -potential :math:`V^{(q)}` depends on :math:`\boldsymbol \mu^{(q)}` which -are sets of parameters to fit the PES. Note that :math:`\boldsymbol \mu` -is a collection of all potential parameters :math:`\boldsymbol -\mu^{(1)}`, :math:`\boldsymbol \mu^{(2)}`, :math:`\boldsymbol -\mu^{(3)}`, etc, and that :math:`\boldsymbol \eta` is a set of -hyper-parameters such as inner cut-off radius :math:`r_{\rm in}` and -outer cut-off radius :math:`r_{\rm cut}`. - -Interatomic potentials rely on parameters to learn relationship between -atomic environments and interactions. Since interatomic potentials are -approximations by nature, their parameters need to be set to some -reference values or fitted against data by necessity. Typically, -potential fitting finds optimal parameters, :math:`\boldsymbol \mu^*`, -to minimize a certain loss function of the predicted quantities and -data. Since the fitted potential depends on the data set used to fit it, -different data sets will yield different optimal parameters and thus -different fitted potentials. When fitting the same functional form on -*Q* different data sets, we would obtain *Q* different optimized -potentials, :math:`E(\boldsymbol R,\boldsymbol Z, \boldsymbol \eta, -\boldsymbol \mu_q^*), 1 \le q \le Q`. Consequently, there exist many -different sets of optimized parameters for empirical interatomic -potentials. - -Instead of optimizing the potential parameters, inspired by the reduced -basis method :ref:`(Grepl) ` for parameterized partial -differential equations, we view the parameterized PES as a parametric -manifold of potential energies - -.. math:: - - \mathcal{M} = \{E(\boldsymbol R, \boldsymbol Z, \boldsymbol \eta, \boldsymbol \mu) \ | \ \boldsymbol \mu \in \Omega^{\boldsymbol \mu} \} - -where :math:`\Omega^{\boldsymbol \mu}` is a parameter domain in which -:math:`\boldsymbol \mu` resides. The parametric manifold -:math:`\mathcal{M}` contains potential energy surfaces for all values of -:math:`\boldsymbol \mu \in \Omega^{\boldsymbol \mu}`. Therefore, the -parametric manifold yields a much richer and more transferable atomic -representation than any particular individual PES :math:`E(\boldsymbol -R, \boldsymbol Z, \boldsymbol \eta, \boldsymbol \mu^*)`. - -We propose specific forms of the parameterized potentials for one-body, -two-body, and three-body interactions. We apply the Karhunen-Loeve -expansion to snapshots of the parameterized potentials to obtain sets of -orthogonal basis functions. These basis functions are aggregated -according to the chemical elements of atoms, thus leading to -multi-element proper orthogonal descriptors. - -Proper Orthogonal Descriptors -""""""""""""""""""""""""""""" - -Proper orthogonal descriptors are finger prints characterizing the -radial and angular distribution of a system of atoms. The detailed -mathematical definition is given in the paper by Nguyen and Rohskopf -:ref:`(Nguyen) `. - -The descriptors for the one-body interaction are used to capture energy -of isolated elements and defined as follows - -.. math:: - - D_{ip}^{(1)} = \left\{ - \begin{array}{ll} - 1, & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -for :math:`1 \le i \le N, 1 \le p \le N_{\rm e}`. The number of one-body -descriptors per atom is equal to the number of elements. The one-body -descriptors are independent of atom positions, but dependent on atom -types. The one-body descriptors are active only when the keyword -*onebody* is set to 1. - -We adopt the usual assumption that the direct interaction between two -atoms vanishes smoothly when their distance is greater than the outer -cutoff distance :math:`r_{\rm cut}`. Furthermore, we assume that two -atoms can not get closer than the inner cutoff distance :math:`r_{\rm -in}` due to the Pauli repulsion principle. Let :math:`r \in (r_{\rm in}, -r_{\rm cut})`, we introduce the following parameterized radial functions - -.. math:: - - \phi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta) = \frac{\sin (\alpha \pi x) }{r - r_{\rm in}}, \qquad \varphi(r, \gamma) = \frac{1}{r^\gamma} , - -where the scaled distance function :math:`x` is defined below to enrich the two-body manifold - -.. math:: - - x(r, r_{\rm in}, r_{\rm cut}, \beta) = \frac{e^{-\beta(r - r_{\rm in})/(r_{\rm cut} - r_{\rm in})} - 1}{e^{-\beta} - 1} . - -We introduce the following function as a convex combination of the two functions - -.. math:: - - \psi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta, \gamma, \kappa) = \kappa \phi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta) + (1- \kappa) \varphi(r, \gamma) . - -We see that :math:`\psi` is a function of distance :math:`r`, cut-off -distances :math:`r_{\rm in}` and :math:`r_{\rm cut}`, and parameters -:math:`\alpha, \beta, \gamma, \kappa`. Together these parameters allow -the function :math:`\psi` to characterize a diverse spectrum of two-body -interactions within the cut-off interval :math:`(r_{\rm in}, r_{\rm -cut})`. - -Next, we introduce the following parameterized potential - -.. math:: - - W^{(2)}(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}) = f_{\rm c}(r_{ij}, \boldsymbol \eta) \psi(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}) - -where :math:`\eta_1 = r_{\rm in}, \eta_2 = r_{\rm cut}, \mu_1^{(2)} = -\alpha, \mu_2^{(2)} = \beta, \mu_3^{(2)} = \gamma`, and -:math:`\mu_4^{(2)} = \kappa`. Here the cut-off function :math:`f_{\rm -c}(r_{ij}, \boldsymbol \eta)` proposed in [refs] is used to ensure the -smooth vanishing of the potential and its derivative for :math:`r_{ij} -\ge r_{\rm cut}`: - -.. math:: - - f_{\rm c}(r_{ij}, r_{\rm in}, r_{\rm cut}) = \exp \left(1 -\frac{1}{\sqrt{\left(1 - \frac{(r-r_{\rm in})^3}{(r_{\rm cut} - r_{\rm in})^3} \right)^2 + 10^{-6}}} \right) - -Based on the parameterized potential, we form a set of snapshots as -follows. We assume that we are given :math:`N_{\rm s}` parameter tuples -:math:`\boldsymbol \mu^{(2)}_\ell, 1 \le \ell \le N_{\rm s}`. We -introduce the following set of snapshots on :math:`(r_{\rm in}, r_{\rm -cut})`: - -.. math:: - - \xi_\ell(r_{ij}, \boldsymbol \eta) = W^{(2)}(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}_\ell), \quad \ell = 1, \ldots, N_{\rm s} . - -To ensure adequate sampling of the PES for different parameters, we -choose :math:`N_{\rm s}` parameter points :math:`\boldsymbol -\mu^{(2)}_\ell = (\alpha_\ell, \beta_\ell, \gamma_\ell, \kappa_\ell), 1 -\le \ell \le N_{\rm s}` as follows. The parameters :math:`\alpha \in [1, -N_\alpha]` and :math:`\gamma \in [1, N_\gamma]` are integers, where -:math:`N_\alpha` and :math:`N_\gamma` are the highest degrees for -:math:`\alpha` and :math:`\gamma`, respectively. We next choose -:math:`N_\beta` different values of :math:`\beta` in the interval -:math:`[\beta_{\min}, \beta_{\max}]`, where :math:`\beta_{\min} = 0` and -:math:`\beta_{\max} = 4`. The parameter :math:`\kappa` can be set either -0 or 1. Hence, the total number of parameter points is :math:`N_{\rm s} -= N_\alpha N_\beta + N_\gamma`. Although :math:`N_\alpha, N_\beta, -N_\gamma` can be chosen conservatively large, we find that -:math:`N_\alpha = 6, N_\beta = 3, N_\gamma = 8` are adequate for most -problems. Note that :math:`N_\alpha` and :math:`N_\gamma` correspond to -*bessel_polynomial_degree* and *inverse_polynomial_degree*, -respectively. - -We employ the Karhunen-Loeve (KL) expansion to generate an orthogonal -basis set which is known to be optimal for representation of the -snapshot family :math:`\{\xi_\ell\}_{\ell=1}^{N_{\rm s}}`. The two-body -orthogonal basis functions are computed as follows - -.. math:: - - U^{(2)}_m(r_{ij}, \boldsymbol \eta) = \sum_{\ell = 1}^{N_{\rm s}} A_{\ell m}(\boldsymbol \eta) \, \xi_\ell(r_{ij}, \boldsymbol \eta), \qquad m = 1, \ldots, N_{\rm 2b} , - -where the matrix :math:`\boldsymbol A \in \mathbb{R}^{N_{\rm s} \times -N_{\rm s}}` consists of eigenvectors of the eigenvalue problem - -.. math:: - - \boldsymbol C \boldsymbol a = \lambda \boldsymbol a - -with the entries of :math:`\boldsymbol C \in \mathbb{R}^{N_{\rm s} \times N_{\rm s}}` being given by - -.. math:: - - C_{ij} = \frac{1}{N_{\rm s}} \int_{r_{\rm in}}^{r_{\rm cut}} \xi_i(x, \boldsymbol \eta) \xi_j(x, \boldsymbol \eta) dx, \quad 1 \le i, j \le N_{\rm s} - -Note that the eigenvalues :math:`\lambda_\ell, 1 \le \ell \le N_{\rm -s}`, are ordered such that :math:`\lambda_1 \ge \lambda_2 \ge \ldots \ge -\lambda_{N_{\rm s}}`, and that the matrix :math:`\boldsymbol A` is -pe-computed and stored for any given :math:`\boldsymbol \eta`. Owing to -the rapid convergence of the KL expansion, only a small number of -orthogonal basis functions is needed to obtain accurate -approximation. The value of :math:`N_{\rm 2b}` corresponds to -*twobody_number_radial_basis_functions*. - -The two-body proper orthogonal descriptors at each atom *i* are computed -by summing the orthogonal basis functions over the neighbors of atom *i* -and numerating on the atom types as follows - -.. math:: - - D^{(2)}_{im l(p, q) }(\boldsymbol \eta) = \left\{ - \begin{array}{ll} - \displaystyle \sum_{\{j | Z_j = q\}} U^{(2)}_m(r_{ij}, \boldsymbol \eta), & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -for :math:`1 \le i \le N, 1 \le m \le N_{\rm 2b}, 1 \le q, p \le N_{\rm -e}`. Here :math:`l(p,q)` is a symmetric index mapping such that - -.. math:: - - l(p,q) = \left\{ - \begin{array}{ll} - q + (p-1) N_{\rm e} - p(p-1)/2, & \mbox{if } q \ge p \\ - p + (q-1) N_{\rm e} - q(q-1)/2, & \mbox{if } q < p . - \end{array} - \right. - -The number of two-body descriptors per atom is thus :math:`N_{\rm 2b} -N_{\rm e}(N_{\rm e}+1)/2`. - -It is important to note that the orthogonal basis functions do not -depend on the atomic numbers :math:`Z_i` and :math:`Z_j`. Therefore, the -cost of evaluating the basis functions and their derivatives with -respect to :math:`r_{ij}` is independent of the number of elements -:math:`N_{\rm e}`. Consequently, even though the two-body proper -orthogonal descriptors depend on :math:`\boldsymbol Z`, their -computational complexity is independent of :math:`N_{\rm e}`. - -In order to provide proper orthogonal descriptors for three-body -interactions, we need to introduce a three-body parameterized -potential. In particular, the three-body potential is defined as a -product of radial and angular functions as follows - -.. math:: - - W^{(3)}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta, \boldsymbol \mu^{(3)}) = \psi(r_{ij}, r_{\rm min}, r_{\rm max}, \alpha, \beta, \gamma, \kappa) f_{\rm c}(r_{ij}, r_{\rm min}, r_{\rm max}) \\ - \psi(r_{ik}, r_{\rm min}, r_{\rm max}, \alpha, \beta, \gamma, \kappa) f_{\rm c}(r_{ik}, r_{\rm min}, r_{\rm max}) \\ - \cos (\sigma \theta_{ijk} + \zeta) - -where :math:`\sigma` is the periodic multiplicity, :math:`\zeta` is the -equilibrium angle, :math:`\boldsymbol \mu^{(3)} = (\alpha, \beta, -\gamma, \kappa, \sigma, \zeta)`. The three-body potential provides an -angular fingerprint of the atomic environment through the bond angles -:math:`\theta_{ijk}` formed with each pair of neighbors :math:`j` and -:math:`k`. Compared to the two-body potential, the three-body potential -has two extra parameters :math:`(\sigma, \zeta)` associated with the -angular component. - -Let :math:`\boldsymbol \varrho = (\alpha, \beta, \gamma, \kappa)`. We -assume that we are given :math:`L_{\rm r}` parameter tuples -:math:`\boldsymbol \varrho_\ell, 1 \le \ell \le L_{\rm r}`. We -introduce the following set of snapshots on :math:`(r_{\min}, -r_{\max})`: - -.. math:: - - \zeta_\ell(r_{ij}, r_{\rm min}, r_{\rm max} ) = \psi(r_{ij}, r_{\rm min}, r_{\rm max}, \boldsymbol \varrho_\ell) f_{\rm c}(r_{ij}, r_{\rm min}, r_{\rm max}), \quad 1 \le \ell \le L_{\rm r} . - -We apply the Karhunen-Loeve (KL) expansion to this set of snapshots to -obtain orthogonal basis functions as follows - -.. math:: - - U^{r}_m(r_{ij}, r_{\rm min}, r_{\rm max} ) = \sum_{\ell = 1}^{L_{\rm r}} A_{\ell m} \, \zeta_\ell(r_{ij}, r_{\rm min}, r_{\rm max} ), \qquad m = 1, \ldots, N_{\rm r} , - -where the matrix :math:`\boldsymbol A \in \mathbb{R}^{L_{\rm r} \times L_{\rm r}}` consists -of eigenvectors of the eigenvalue problem. For the parameterized angular function, -we consider angular basis functions - -.. math:: - - U^{a}_n(\theta_{ijk}) = \cos ((n-1) \theta_{ijk}), \qquad n = 1,\ldots, N_{\rm a}, - -where :math:`N_{\rm a}` is the number of angular basis functions. The orthogonal -basis functions for the parameterized potential are computed as follows - -.. math:: - - U^{(3)}_{mn}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta) = U^{r}_m(r_{ij}, \boldsymbol \eta) U^{r}_m(r_{ik}, \boldsymbol \eta) U^{a}_n(\theta_{ijk}), - -for :math:`1 \le m \le N_{\rm r}, 1 \le n \le N_{\rm a}`. The number of three-body -orthogonal basis functions is equal to :math:`N_{\rm 3b} = N_{\rm r} N_{\rm a}` and -independent of the number of elements. The value of :math:`N_{\rm r}` corresponds to -*threebody_number_radial_basis_functions*, while that of :math:`N_{\rm a}` to -*threebody_number_angular_basis_functions*. - -The three-body proper orthogonal descriptors at each atom *i* -are obtained by summing over the neighbors *j* and *k* of atom *i* as - -.. math:: - - D^{(3)}_{imn \ell(p, q, s)}(\boldsymbol \eta) = \left\{ - \begin{array}{ll} - \displaystyle \sum_{\{j | Z_j = q\}} \sum_{\{k | Z_k = s\}} U^{(3)}_{mn}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta), & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -for :math:`1 \le i \le N, 1 \le m \le N_{\rm r}, 1 \le n \le N_{\rm a}, 1 \le q, p, s \le N_{\rm e}`, -where - -.. math:: - - \ell(p,q,s) = \left\{ - \begin{array}{ll} - s + (q-1) N_{\rm e} - q(q-1)/2 + (p-1)N_{\rm e}(1+N_{\rm e})/2 , & \mbox{if } s \ge q \\ - q + (s-1) N_{\rm e} - s(s-1)/2 + (p-1)N_{\rm e}(1+N_{\rm e})/2, & \mbox{if } s < q . - \end{array} - \right. - -The number of three-body descriptors per atom is thus :math:`N_{\rm 3b} N_{\rm e}^2(N_{\rm e}+1)/2`. -While the number of three-body PODs is cubic function of the number of elements, -the computational complexity of the three-body PODs is independent of the number of elements. - -Four-Body SNAP Descriptors -"""""""""""""""""""""""""" - -In addition to the proper orthogonal descriptors described above, we also employ -the spectral neighbor analysis potential (SNAP) descriptors. SNAP uses bispectrum components -to characterize the local neighborhood of each atom in a very general way. The mathematical definition -of the bispectrum calculation and its derivatives w.r.t. atom positions is described in -:doc:`compute snap `. In SNAP, the -total energy is decomposed into a sum over atom energies. The energy of -atom *i* is expressed as a weighted sum over bispectrum components. - -.. math:: - - E_i^{\rm SNAP} = \sum_{k=1}^{N_{\rm 4b}} \sum_{p=1}^{N_{\rm e}} c_{kp}^{(4)} D_{ikp}^{(4)} - - -where the SNAP descriptors are related to the bispectrum components by - -.. math:: - - D^{(4)}_{ikp} = \left\{ - \begin{array}{ll} - \displaystyle B_{ik}, & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -Here :math:`B_{ik}` is the *k*\ -th bispectrum component of atom *i*. The number of -bispectrum components :math:`N_{\rm 4b}` depends on the value of *fourbody_snap_twojmax* :math:`= 2 J_{\rm max}` -and *fourbody_snap_chemflag*. If *fourbody_snap_chemflag* = 0 -then :math:`N_{\rm 4b} = (J_{\rm max}+1)(J_{\rm max}+2)(J_{\rm max}+1.5)/3`. -If *fourbody_snap_chemflag* = 1 then :math:`N_{\rm 4b} = N_{\rm e}^3 (J_{\rm max}+1)(J_{\rm max}+2)(J_{\rm max}+1.5)/3`. -The bispectrum calculation is described in more detail in :doc:`compute sna/atom `. - -Linear Proper Orthogonal Descriptor Potentials -"""""""""""""""""""""""""""""""""""""""""""""" - -The proper orthogonal descriptors and SNAP descriptors are used to define the atomic energies -in the following expansion - -.. math:: - - E_{i}(\boldsymbol \eta) = \sum_{p=1}^{N_{\rm e}} c^{(1)}_p D^{(1)}_{ip} + \sum_{m=1}^{N_{\rm 2b}} \sum_{l=1}^{N_{\rm e}(N_{\rm e}+1)/2} c^{(2)}_{ml} D^{(2)}_{iml}(\boldsymbol \eta) + \sum_{m=1}^{N_{\rm r}} \sum_{n=1}^{N_{\rm a}} \sum_{\ell=1}^{N_{\rm e}^2(N_{\rm e}+1)/2} c^{(3)}_{mn\ell} D^{(3)}_{imn\ell}(\boldsymbol \eta) + \sum_{k=1}^{N_{\rm 4b}} \sum_{p=1}^{N_{\rm e}} c_{kp}^{(4)} D_{ikp}^{(4)}(\boldsymbol \eta), - -where :math:`D^{(1)}_{ip}, D^{(2)}_{iml}, D^{(3)}_{imn\ell}, D^{(4)}_{ikp}` are the one-body, two-body, three-body, four-body descriptors, -respectively, and :math:`c^{(1)}_p, c^{(2)}_{ml}, c^{(3)}_{mn\ell}, c^{(4)}_{kp}` are their respective expansion -coefficients. In a more compact notation that implies summation over descriptor indices -the atomic energies can be written as - -.. math:: - - E_i(\boldsymbol \eta) = \sum_{m=1}^{N_{\rm e}} c^{(1)}_m D^{(1)}_{im} + \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_k D^{(2)}_{im} + \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m D^{(3)}_{im} + \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m D^{(4)}_{im} - -where :math:`N_{\rm d}^{(2)} = N_{\rm 2b} N_{\rm e} (N_{\rm e}+1)/2`, -:math:`N_{\rm d}^{(3)} = N_{\rm 3b} N_{\rm e}^2 (N_{\rm e}+1)/2`, and -:math:`N_{\rm d}^{(4)} = N_{\rm 4b} N_{\rm e}` are -the number of two-body, three-body, and four-body descriptors, respectively. - -The potential energy is then obtained by summing local atomic energies :math:`E_i` -for all atoms :math:`i` in the system - -.. math:: - - E(\boldsymbol \eta) = \sum_{i}^N E_{i}(\boldsymbol \eta) - -Because the descriptors are one-body, two-body, and three-body terms, -the resulting POD potential is a three-body PES. We can express the potential -energy as a linear combination of the global descriptors as follows - -.. math:: - - E(\boldsymbol \eta) = \sum_{m=1}^{N_{\rm e}} c^{(1)}_m d^{(1)}_{m} + \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_m d^{(2)}_{m} + \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m d^{(3)}_{m} + \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m d^{(4)}_{m} - -where the global descriptors are given by - -.. math:: - - d_{m}^{(1)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(1)}(\boldsymbol \eta), \quad d_{m}^{(2)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(2)}(\boldsymbol \eta), \quad d_{m}^{(3)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(3)}(\boldsymbol \eta), \quad d_{m}^{(4)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(4)}(\boldsymbol \eta) - -Hence, we obtain the atomic forces as - -.. math:: - - \boldsymbol F = -\nabla E(\boldsymbol \eta) = - \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_m \nabla d_m^{(2)} - \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m \nabla d_m^{(3)} - \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m \nabla d_m^{(4)} - -where :math:`\nabla d_m^{(2)}`, :math:`\nabla d_m^{(3)}` and :math:`\nabla d_m^{(4)}` are derivatives of the two-body -three-body, and four-body global descriptors with respect to atom positions, respectively. -Note that since the first-body global descriptors are constant, their derivatives are zero. - -Quadratic Proper Orthogonal Descriptor Potentials -""""""""""""""""""""""""""""""""""""""""""""""""" - -We recall two-body PODs :math:`D^{(2)}_{ik}, 1 \le k \le N_{\rm d}^{(2)}`, -and three-body PODs :math:`D^{(3)}_{im}, 1 \le m \le N_{\rm d}^{(3)}`, -with :math:`N_{\rm d}^{(2)} = N_{\rm 2b} N_{\rm e} (N_{\rm e}+1)/2` and -:math:`N_{\rm d}^{(3)} = N_{\rm 3b} N_{\rm e}^2 (N_{\rm e}+1)/2` being -the number of descriptors per atom for the two-body PODs and three-body PODs, -respectively. We employ them to define a new set of atomic descriptors as follows - -.. math:: - - D^{(2*3)}_{ikm} = \frac{1}{2N}\left( D^{(2)}_{ik} \sum_{j=1}^N D^{(3)}_{jm} + D^{(3)}_{im} \sum_{j=1}^N D^{(2)}_{jk} \right) - -for :math:`1 \le i \le N, 1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)}`. -The new descriptors are four-body because they involve central atom :math:`i` together -with three neighbors :math:`j, k` and :math:`l`. The total number of new descriptors per atom is equal to - -.. math:: - - N_{\rm d}^{(2*3)} = N_{\rm d}^{(2)} * N_{\rm d}^{(3)} = N_{\rm 2b} N_{\rm 3b} N_{\rm e}^3 (N_{\rm e}+1)^2/4 . - -The new global descriptors are calculated as - -.. math:: - - d^{(2*3)}_{km} = \sum_{i=1}^N D^{(2*3)}_{ikm} = \left( \sum_{i=1}^N D^{(2)}_{ik} \right) \left( \sum_{i=1}^N D^{(3)}_{im} \right) = d^{(2)}_{k} d^{(3)}_m, - -for :math:`1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)}`. Hence, the gradient -of the new global descriptors with respect to atom positions is calculated as - -.. math:: - - \nabla d^{(2*3)}_{km} = d^{(3)}_m \nabla d^{(2)}_{k} + d^{(2)}_{k} \nabla d^{(3)}_m, \quad 1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)} . - -The quadratic POD potential is defined as a linear combination of the -original and new global descriptors as follows - -.. math:: - - E^{(2*3)} = \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d^{(2*3)}_{km} . - -It thus follows that - -.. math:: - - E^{(2*3)} = 0.5 \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \left( \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d_m^{(3)} \right) d_k^{(2)} + 0.5 \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} \left( \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} c^{(2*3)}_{km} d_k^{(2)} \right) d_m^{(3)} , - -which is simplified to - -.. math:: - - E^{(2*3)} = 0.5 \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} b_k^{(2)} d_k^{(2)} + 0.5 \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} b_m^{(3)} d_m^{(3)} - -where - -.. math:: - - b_k^{(2)} & = \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d_m^{(3)}, \quad k = 1,\ldots, N_{\rm 2d}^{(2*3)}, \\ - b_m^{(3)} & = \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} c^{(2*3)}_{km} d_k^{(2)}, \quad m = 1,\ldots, N_{\rm 3d}^{(2*3)} . - -The quadratic POD potential results in the following atomic forces - -.. math:: - - \boldsymbol F^{(2*3)} = - \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} \nabla d^{(2*3)}_{km} . - -It can be shown that - -.. math:: - - \boldsymbol F^{(2*3)} = - \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} b^{(2)}_k \nabla d_k^{(2)} - \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} b^{(3)}_m \nabla d_m^{(3)} . - -The calculation of the atomic forces for the quadratic POD potential -only requires the extra calculation of :math:`b_k^{(2)}` and :math:`b_m^{(3)}` which can be negligible. -As a result, the quadratic POD potential does not increase the computational complexity. - + E_i(\boldsymbol R_i, \boldsymbol Z_i) \ = \ \sum_{m=1}^M c_m \mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i) + + +Here :math:`c_m` are trainable coefficients and +:math:`\mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i)` are per-atom +POD descriptors. Summing the per-atom descriptors over :math:`i` yields +the global descriptors :math:`d_m(\boldsymbol R, \boldsymbol Z) = +\sum_{i=1}^N \mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i)`. It +thus follows that :math:`E(\boldsymbol R, \boldsymbol Z) = \sum_{m=1}^M +c_m d_m(\boldsymbol R, \boldsymbol Z)`. + +The per-atom POD descriptors include one, two, three, four, five, six, +and seven-body descriptors, which can be specified in the first input +file. Furthermore, the per-atom POD descriptors also depend on the +number of environment clusters specified in the first input file. +Please see :ref:`(Nguyen2024) ` and :ref:`(Nguyen and Sema) +` for the detailed description of the per-atom POD +descriptors. Training """""""" -POD potentials are trained using the least-squares regression against +A POD potential is trained using the least-squares regression against density functional theory (DFT) data. Let :math:`J` be the number of training configurations, with :math:`N_j` being the number of atoms in -the j-th configuration. Let :math:`\{E^{\star}_j\}_{j=1}^{J}` and -:math:`\{\boldsymbol F^{\star}_j\}_{j=1}^{J}` be the DFT energies and -forces for :math:`J` configurations. Next, we calculate the global -descriptors and their derivatives for all training configurations. Let -:math:`d_{jm}, 1 \le m \le M`, be the global descriptors associated with -the j-th configuration, where :math:`M` is the number of global -descriptors. We then form a matrix :math:`\boldsymbol A \in -\mathbb{R}^{J \times M}` with entries :math:`A_{jm} = d_{jm}/ N_j` for -:math:`j=1,\ldots,J` and :math:`m=1,\ldots,M`. Moreover, we form a -matrix :math:`\boldsymbol B \in \mathbb{R}^{\mathcal{N} \times M}` by -stacking the derivatives of the global descriptors for all training -configurations from top to bottom, where :math:`\mathcal{N} = -3\sum_{j=1}^{J} N_j`. +the j-th configuration. The training configurations are extracted from +the extended XYZ files located in a directory (i.e., +path_to_training_data_set in the second input file). Let +:math:`\{E^{\star}_j\}_{j=1}^{J}` and :math:`\{\boldsymbol +F^{\star}_j\}_{j=1}^{J}` be the DFT energies and forces for :math:`J` +configurations. Next, we calculate the global descriptors and their +derivatives for all training configurations. Let :math:`d_{jm}, 1 \le m +\le M`, be the global descriptors associated with the j-th +configuration, where :math:`M` is the number of global descriptors. We +then form a matrix :math:`\boldsymbol A \in \mathbb{R}^{J \times M}` +with entries :math:`A_{jm} = d_{jm}/ N_j` for :math:`j=1,\ldots,J` and +:math:`m=1,\ldots,M`. Moreover, we form a matrix :math:`\boldsymbol B +\in \mathbb{R}^{\mathcal{N} \times M}` by stacking the derivatives of +the global descriptors for all training configurations from top to +bottom, where :math:`\mathcal{N} = 3\sum_{j=1}^{J} N_j`. The coefficient vector :math:`\boldsymbol c` of the POD potential is found by solving the following least-squares problem .. math:: - {\min}_{\boldsymbol c \in \mathbb{R}^{M}} \ w_E \|\boldsymbol A(\boldsymbol \eta) \boldsymbol c - \bar{\boldsymbol E}^{\star} \|^2 + w_F \|\boldsymbol B(\boldsymbol \eta) \boldsymbol c + \boldsymbol F^{\star} \|^2 + w_R \|\boldsymbol c \|^2, + {\min}_{\boldsymbol c \in \mathbb{R}^{M}} \ w_E \|\boldsymbol A \boldsymbol c - \bar{\boldsymbol E}^{\star} \|^2 + w_F \|\boldsymbol B \boldsymbol c + \boldsymbol F^{\star} \|^2 + w_R \|\boldsymbol c \|^2, where :math:`w_E` and :math:`w_F` are weights for the energy (*fitting_weight_energy*) and force (*fitting_weight_force*), -respectively; and :math:`w_R` is the regularization parameter (*fitting_regularization_parameter*). Here :math:`\bar{\boldsymbol E}^{\star} \in -\mathbb{R}^{J}` is a vector of with entries :math:`\bar{E}^{\star}_j = -E^{\star}_j/N_j` and :math:`\boldsymbol F^{\star}` is a vector of -:math:`\mathcal{N}` entries obtained by stacking :math:`\{\boldsymbol -F^{\star}_j\}_{j=1}^{J}` from top to bottom. +respectively; and :math:`w_R` is the regularization parameter +(*fitting_regularization_parameter*). Here :math:`\bar{\boldsymbol +E}^{\star} \in \mathbb{R}^{J}` is a vector of with entries +:math:`\bar{E}^{\star}_j = E^{\star}_j/N_j` and :math:`\boldsymbol +F^{\star}` is a vector of :math:`\mathcal{N}` entries obtained by +stacking :math:`\{\boldsymbol F^{\star}_j\}_{j=1}^{J}` from top to +bottom. -The training procedure is the same for both the linear and quadratic POD -potentials. However, since the quadratic POD potential has a -significantly larger number of the global descriptors, it is more -expensive to train the linear POD potential. This is because the -training of the quadratic POD potential still requires us to calculate -and store the quadratic global descriptors and their -gradient. Furthermore, the quadratic POD potential may require more -training data in order to prevent over-fitting. In order to reduce the -computational cost of fitting the quadratic POD potential and avoid -over-fitting, we can use subsets of two-body and three-body PODs for -constructing the new descriptors. +Validation +"""""""""" +POD potential can be validated on a test dataset in a directory +specified by setting path_to_test_data_set in the second input file. It +is possible to validate the POD potential after the training is +complete. This is done by providing the coefficient file as an input to +:doc:`fitpod `, for example, + +.. code-block:: LAMMPS + + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Restrictions """""""""""" @@ -727,7 +356,11 @@ LAMMPS was built with that package. See the :doc:`Build package Related commands """""""""""""""" -:doc:`pair_style pod ` +:doc:`pair_style pod `, +:doc:`compute pod/atom `, +:doc:`compute podd/atom `, +:doc:`compute pod/local `, +:doc:`compute pod/global ` Default """"""" @@ -736,10 +369,20 @@ The keyword defaults are also given in the description of the input files. ---------- -.. _Grepl20072: +.. _Nguyen20222a: -**(Grepl)** Grepl, Maday, Nguyen, and Patera, ESAIM: Mathematical Modelling and Numerical Analysis 41(3), 575-605, (2007). +**(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). + +.. _Nguyen20232a: + +**(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). + +.. _Nguyen20242a: + +**(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). + +.. _Nguyen20243a: + +**(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). -.. _Nguyen20222: -**(Nguyen)** Nguyen and Rohskopf, arXiv preprint arXiv:2209.02362 (2022). diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 4cd21353c7..4919c226fd 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -193,6 +193,7 @@ accelerated styles exist. * :doc:`adapt ` - change a simulation parameter over time * :doc:`adapt/fep ` - enhanced version of fix adapt * :doc:`addforce ` - add a force to each atom +* :doc:`add/heat ` - add a heat flux to each atom * :doc:`addtorque ` - add a torque to a group of atoms * :doc:`alchemy ` - perform an "alchemical transformation" between two partitions * :doc:`amoeba/bitorsion ` - torsion/torsion terms in AMOEBA force field @@ -369,6 +370,11 @@ accelerated styles exist. * :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:`rheo ` - integrator for the RHEO package +* :doc:`rheo/thermal ` - thermal integrator for the RHEO package +* :doc:`rheo/oxidation ` - create oxidation bonds for the RHEO package +* :doc:`rheo/pressure ` - pressure calculation for the RHEO package +* :doc:`rheo/viscosity ` - viscosity calculation for the RHEO package * :doc:`rhok ` - add bias potential for long-range ordered systems * :doc:`rigid ` - constrain one or more clusters of atoms to move as a rigid body with NVE integration * :doc:`rigid/meso ` - constrain clusters of mesoscopic SPH/SDPD particles to move as a rigid body diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index f857a6333c..03aef12a6c 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -21,17 +21,17 @@ Syntax *pair* args = pstyle pparam I J v_name pstyle = pair style name (e.g., lj/cut) pparam = parameter to adapt over time - I,J = type pair(s) to set parameter for + I,J = type pair(s) to set parameter for (integer or type label) v_name = variable with name that calculates value of pparam *bond* args = bstyle bparam I v_name bstyle = bond style name (e.g., harmonic) bparam = parameter to adapt over time - I = type bond to set parameter for + I = type bond to set parameter for (integer or type label) v_name = variable with name that calculates value of bparam *angle* args = astyle aparam I v_name astyle = angle style name (e.g., harmonic) aparam = parameter to adapt over time - I = type angle to set parameter for + I = type angle to set parameter for (integer or type label) v_name = variable with name that calculates value of aparam *kspace* arg = v_name v_name = variable with name that calculates scale factor on :math:`k`-space terms @@ -67,6 +67,9 @@ Examples variable ramp_up equal "ramp(0.01,0.5)" fix stretch all adapt 1 bond harmonic r0 1 v_ramp_up + labelmap atom 1 c1 + fix 1 all adapt 1 pair soft a c1 c1 v_prefactor + Description """"""""""" @@ -254,10 +257,12 @@ should be specified to indicate which type pairs to apply it to. If a global parameter is specified, the :math:`I` and :math:`J` settings still need to be specified, but are ignored. -Similar to the :doc:`pair_coeff command `, :math:`I` and :math:`J` -can be specified in one of two ways. Explicit numeric values can be used for -each, as in the first example above. :math:`I \le J` is required. LAMMPS sets -the coefficients for the symmetric :math:`J,I` interaction to the same values. +Similar to the :doc:`pair_coeff command `, :math:`I` and +:math:`J` can be specified in one of several ways. Explicit numeric values +can be used for each, as in the first example above. Or, one or both of +the types in the I,J pair can be a :doc:`type label `. +LAMMPS sets the coefficients for the symmetric :math:`J,I` interaction to +the same values. A wild-card asterisk can be used in place of or in conjunction with the :math:`I,J` arguments to set the coefficients for multiple pairs of atom @@ -266,8 +271,9 @@ is the number of atom types, then an asterisk with no numeric values means all types from 1 to :math:`N`. A leading asterisk means all types from 1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` (inclusive). A middle asterisk means all types from m to n -(inclusive). Note that only type pairs with :math:`I \le J` are considered; if -asterisks imply type pairs where :math:`J < I`, they are ignored. +(inclusive). For the asterisk syntax, note that only type pairs with +:math:`I \le J` are considered; if asterisks imply type pairs where +:math:`J < I`, they are ignored. IMPORTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay ` is being used, then the *pstyle* will be a sub-style diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst index 474fc799de..3bcdfc5035 100644 --- a/doc/src/fix_adapt_fep.rst +++ b/doc/src/fix_adapt_fep.rst @@ -21,13 +21,13 @@ Syntax *pair* args = pstyle pparam I J v_name pstyle = pair style name (e.g., lj/cut) pparam = parameter to adapt over time - I,J = type pair(s) to set parameter for + I,J = type pair(s) to set parameter for (integer or type label) v_name = variable with name that calculates value of pparam *kspace* arg = v_name v_name = variable with name that calculates scale factor on K-space terms *atom* args = aparam v_name aparam = parameter to adapt over time - I = type(s) to set parameter for + I = type(s) to set parameter for (integer or type label) v_name = variable with name that calculates value of aparam * zero or more keyword/value pairs may be appended @@ -56,6 +56,9 @@ Examples fix 1 all adapt/fep 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes fix 1 all adapt/fep 10 atom diameter 1 v_size + labelmap atom 1 c1 + fix 1 all adapt/fep 1 pair soft a c1 c1 v_prefactor + Example input scripts available: examples/PACKAGES/fep @@ -218,10 +221,12 @@ be specified to indicate which type pairs to apply it to. If a global parameter is specified, the *I* and *J* settings still need to be specified, but are ignored. -Similar to the :doc:`pair_coeff command `, I and J can be -specified in one of two ways. Explicit numeric values can be used for -each, as in the first example above. :math:`I \le J` is required. LAMMPS sets -the coefficients for the symmetric J,I interaction to the same values. +Similar to the :doc:`pair_coeff command `, :math:`I` and +:math:`J` can be specified in one of several ways. Explicit numeric values +can be used for each, as in the first example above. Or, one or both of +the types in the I,J pair can be a :doc:`type label `. +LAMMPS sets the coefficients for the symmetric :math:`J,I` interaction to +the same values. A wild-card asterisk can be used in place of or in conjunction with the :math:`I,J` arguments to set the coefficients for multiple pairs of atom @@ -230,8 +235,9 @@ the number of atom types, then an asterisk with no numeric values means all types from 1 to :math:`N`. A leading asterisk means all types from 1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` (inclusive). A middle asterisk means all types from m to n -(inclusive). Note that only type pairs with :math:`I \le J` are considered; if -asterisks imply type pairs where :math:`J < I`, they are ignored. +(inclusive). For the asterisk syntax, note that only type pairs with +:math:`I \le J` are considered; if asterisks imply type pairs where +:math:`J < I`, they are ignored. IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay ` is being used, then the *pstyle* will be a sub-style name. You must specify diff --git a/doc/src/fix_add_heat.rst b/doc/src/fix_add_heat.rst new file mode 100644 index 0000000000..5b67bd4e15 --- /dev/null +++ b/doc/src/fix_add_heat.rst @@ -0,0 +1,111 @@ +.. index:: fix add/heat + +fix add/heat command +==================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID add/heat style args keyword values ... + +* ID, group-ID are documented in :doc:`fix ` command +* add/heat = style name of this fix command +* style = *constant* or *linear* or *quartic* + + .. parsed-literal:: + + *constant* args = *rate* + *rate* = rate of heat flow (energy/time units) + *linear* args = :math:`T_{target}` *k* + :math:`T_{target}` = target temperature (temperature units) + *k* = prefactor (energy/(time*temperature) units) + *quartic* args = :math:`T_{target}` *k* + :math:`T_{target}` = target temperature (temperature units) + *k* = prefactor (energy/(time*temperature^4) units) + +* zero or more keyword/value pairs may be appended to args +* keyword = *overwrite* + + .. parsed-literal:: + + *overwrite* value = *yes* or *no* + *yes* = sets current heat flow of particle + *no* = adds to current heat flow of particle + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all add/heat constant v_heat + fix 1 all add/heat linear 10.0 1.0 overwrite yes + +Description +""""""""""" + +This fix adds heat to particles with the temperature attribute every timestep. +Note that this is an internal temperature of a particle intended for use with +non-atomistic models like the discrete element method. + +For the *constant* style, heat is added at the specified rate. For the *linear* style, +heat is added at a rate of :math:`k (T_{target} - T)` where :math:`k` is the +specified prefactor, :math:`T_{target}` is the specified target temperature, and +:math:`T` is the temperature of the atom. This may be more representative of a +conductive process. For the *quartic* style, heat is added at a rate of +:math:`k (T_{target}^4 - T^4)`, akin to radiative heat transfer. + +The rate or temperature can be can be specified as an equal-style or atom-style +:doc:`variable `. If the value is a variable, it should be +specified as v_name, where name is the variable name. In this case, the +variable will be evaluated each time step, and its value will be used to +determine the rate of heat added. + +Equal-style variables can specify formulas with various mathematical +functions and include :doc:`thermo_style ` command +keywords for the simulation box parameters, time step, and elapsed time +to specify time-dependent heating. + +Atom-style variables can specify the same formulas as equal-style +variables but can also include per-atom values, such as atom +coordinates to specify spatially-dependent heating. + +If the *overwrite* keyword is set to *yes*, this fix will set the total +heat flow on a particle every timestep, overwriting contributions from pair +styles or other fixes. If *overwrite* is *no*, this fix will add heat on +top of other contributions. + +---------- + +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 global 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. This fix is +not invoked during :doc:`energy minimization `. + +Restrictions +"""""""""""" + +This pair style is part of the GRANULAR package. It is +only enabled if LAMMPS was built with that package. +See the :doc:`Build package ` page for more info. + +This fix requires that atoms store temperature and heat flow +as defined by the :doc:`fix property/atom ` command. + +Related commands +"""""""""""""""" + +:doc:`fix heat/flow `, +:doc:`fix property/atom `, +:doc:`fix rheo/thermal ` + +Default +""""""" + +The default for the *overwrite* keyword is *no* diff --git a/doc/src/fix_amoeba_bitorsion.rst b/doc/src/fix_amoeba_bitorsion.rst index a9abaf19ce..057c5cf550 100644 --- a/doc/src/fix_amoeba_bitorsion.rst +++ b/doc/src/fix_amoeba_bitorsion.rst @@ -35,7 +35,11 @@ the implementation of AMOEBA and HIPPO in LAMMPS. Bitorsion interactions add additional potential energy contributions to pairs of overlapping phi-psi dihedrals of amino-acids, which are -important to properly represent their conformational behavior. +important to properly represent their conformational behavior. Each +bitorsion interaction is thus defined for a 5-tuple of atoms +:math:`IJKLM` with bonds between successive atoms in the list, +i.e. two overlapping dihedral interactions for atoms :math:`IJKL` and +:math:`JKLM`. The examples/amoeba directory has a sample input script and data file for ubiquitin, which illustrates use of the fix amoeba/bitorsion @@ -68,14 +72,15 @@ lines: [...] N 3 314 315 317 318 330 -The first column is an index from 1 to :math:`N` to enumerate the bitorsion -5-atom tuples; it is ignored by LAMMPS. The second column is the -*type* of the interaction; it is an index into the bitorsion force -field file. The remaining 5 columns are the atom IDs of the atoms in -the two 4-atom dihedrals that overlap to create the bitorsion 5-body -interaction. Note that the *bitorsions* and *BiTorsions* keywords for -the header and body sections match those specified in the -:doc:`read_data ` command following the data file name. +The first column is an index from 1 to :math:`N` to enumerate the +bitorsion 5-atom tuples; it is ignored by LAMMPS. The second column +is the *type* of the interaction; it is an index into the bitorsion +force field file. The remaining 5 columns are the atom IDs of the +atoms (in order) for the 5-tuple :math:`IJKLM`, as described above. + +Note that the *bitorsions* and *BiTorsions* keywords for the header +and body sections match those specified in the :doc:`read_data +` command following the data file name. The data file should be generated by using the tools/tinker/tinker2lmp.py conversion script which creates a LAMMPS diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst index 484c1015c8..936eba762d 100644 --- a/doc/src/fix_amoeba_pitorsion.rst +++ b/doc/src/fix_amoeba_pitorsion.rst @@ -57,7 +57,7 @@ should have two lines like these in its header section: M pitorsion types N pitorsions -where :math:`N` is the number of pitorsion 5-body interactions and :math:`M` is +where :math:`N` is the number of pitorsion 6-body interactions and :math:`M` is the number of pitorsion types. It should also have two sections in the body of the data file like these with :math:`M` and :math:`N` lines each: @@ -74,21 +74,20 @@ of the data file like these with :math:`M` and :math:`N` lines each: PiTorsions - 1 1 8 10 12 18 20 - 2 5 18 20 22 25 27 + 1 1 2 4 3 20 21 24 + 2 5 21 23 22 37 38 41 [...] - N 3 314 315 317 318 330 + N 7 27 29 28 30 35 36 -For PiTorsion Coeffs, the first column is an index from 1 to :math:`M` to -enumerate the pitorsion types. The second column is the single +For PiTorsion Coeffs, the first column is an index from 1 to :math:`M` +to enumerate the pitorsion types. The second column is the single prefactor coefficient needed for each type. -For PiTorsions, the first column is an index from 1 to :math:`N` to enumerate -the pitorsion 5-atom tuples; it is ignored by LAMMPS. The second -column is the "type" of the interaction; it is an index into the -PiTorsion Coeffs. The remaining 5 columns are the atom IDs of the -atoms in the two 4-atom dihedrals that overlap to create the pitorsion -5-body interaction. +For PiTorsions, the first column is an index from 1 to :math:`N` to +enumerate the pitorsion 6-atom tuples; it is ignored by LAMMPS. The +second column is the "type" of the interaction; it is an index into +the PiTorsion Coeffs. The remaining 6 columns are the atom IDs of the +atoms (in order) for the 6-tuple :math:`IJKLMN`, as described above. Note that the *pitorsion types* and *pitorsions* and *PiTorsion Coeffs* and *PiTorsions* keywords for the header and body sections of diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst index c215fa4ff5..6cd6fa2f56 100644 --- a/doc/src/fix_atom_swap.rst +++ b/doc/src/fix_atom_swap.rst @@ -21,7 +21,7 @@ Syntax .. parsed-literal:: - *types* values = two or more atom types + *types* values = two or more atom types (1-Ntypes or type label) *mu* values = chemical potential of swap types (energy units) *ke* value = *no* or *yes* *no* = no conservation of kinetic energy after atom swaps diff --git a/doc/src/fix_bond_break.rst b/doc/src/fix_bond_break.rst index a0f7fad581..cfa29d8275 100644 --- a/doc/src/fix_bond_break.rst +++ b/doc/src/fix_bond_break.rst @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * bond/break = style name of this fix command * Nevery = attempt bond breaking every this many steps -* bondtype = type of bonds to break +* bondtype = type of bonds to break (integer or type label) * Rmax = bond longer than Rmax can break (distance units) * zero or more keyword/value pairs may be appended * keyword = *prob* diff --git a/doc/src/fix_bond_create.rst b/doc/src/fix_bond_create.rst index bc5e1b83f8..0d818b2eae 100644 --- a/doc/src/fix_bond_create.rst +++ b/doc/src/fix_bond_create.rst @@ -17,9 +17,9 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * bond/create = style name of this fix command * Nevery = attempt bond creation every this many steps -* itype,jtype = atoms of itype can bond to atoms of jtype +* itype,jtype = atoms of itype can bond to atoms of jtype (1-Ntypes or type label) * Rmin = 2 atoms separated by less than Rmin can bond (distance units) -* bondtype = type of created bonds +* bondtype = type of created bonds (integer or type label) * zero or more keyword/value pairs may be appended to args * keyword = *iparam* or *jparam* or *prob* or *atype* or *dtype* or *itype* or *aconstrain* @@ -27,19 +27,19 @@ Syntax *iparam* values = maxbond, newtype maxbond = max # of bonds of bondtype the itype atom can have - newtype = change the itype atom to this type when maxbonds exist + newtype = change the itype atom to this type when maxbonds exist (1-Ntypes or type label) *jparam* values = maxbond, newtype maxbond = max # of bonds of bondtype the jtype atom can have - newtype = change the jtype atom to this type when maxbonds exist + newtype = change the jtype atom to this type when maxbonds exist (1-Ntypes or type label) *prob* values = fraction seed fraction = create a bond with this probability if otherwise eligible seed = random number seed (positive integer) *atype* value = angletype - angletype = type of created angles + angletype = type of created angles (integer or type label) *dtype* value = dihedraltype - dihedraltype = type of created dihedrals + dihedraltype = type of created dihedrals (integer or type label) *itype* value = impropertype - impropertype = type of created impropers + impropertype = type of created impropers (integer or type label) *aconstrain* value = amin amax amin = minimal angle at which new bonds can be created amax = maximal angle at which new bonds can be created @@ -54,6 +54,10 @@ Examples fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3 atype 1 dtype 2 fix 5 all bond/create/angle 10 1 2 1.122 1 aconstrain 120 180 prob 1 4928459 iparam 2 1 jparam 2 2 + labelmap atom 1 c1 2 n2 + labelmap bond 1 c1-n2 + fix 5 all bond/create 10 c1 n2 0.8 c1-n2 + Description """"""""""" diff --git a/doc/src/fix_charge_regulation.rst b/doc/src/fix_charge_regulation.rst index 091eeae417..fe77deb91e 100644 --- a/doc/src/fix_charge_regulation.rst +++ b/doc/src/fix_charge_regulation.rst @@ -13,8 +13,8 @@ Syntax * ID, group-ID are documented in fix command * charge/regulation = style name of this fix command -* cation_type = atom type of free cations -* anion_type = atom type of free anions +* cation_type = atom type of free cations (integer or type label) +* anion_type = atom type of free anions (integer or type label) * zero or more keyword/value pairs may be appended @@ -27,8 +27,8 @@ Syntax *pIp* value = activity (effective concentration) of free cations (in the -log10 representation) *pIm* value = activity (effective concentration) of free anions (in the -log10 representation) *pKs* value = solvent self-dissociation constant (in the -log10 representation) - *acid_type* = atom type of acid groups - *base_type* = atom type of base groups + *acid_type* = atom type of acid groups (integer or type label) + *base_type* = atom type of base groups (integer or type label) *lunit_nm* value = unit length used by LAMMPS (# in the units of nanometers) *temp* value = temperature *tempfixid* value = fix ID of temperature thermostat @@ -51,6 +51,9 @@ Examples fix chareg all charge/regulation 1 2 acid_type 3 base_type 4 pKa 5.0 pKb 6.0 pH 7.0 pIp 3.0 pIm 3.0 nevery 200 nmc 200 seed 123 tempfixid fT fix chareg all charge/regulation 1 2 pIp 3 pIm 3 onlysalt yes 2 -1 seed 123 tag yes temp 1.0 + labelmap atom 1 H+ 2 OH- + fix chareg all charge/regulation H+ OH- pIp 3 pIm 3 onlysalt yes 2 -1 seed 123 tag yes temp 1.0 + Description """"""""""" diff --git a/doc/src/fix_deform.rst b/doc/src/fix_deform.rst index 2c76463369..829e4947eb 100644 --- a/doc/src/fix_deform.rst +++ b/doc/src/fix_deform.rst @@ -4,9 +4,6 @@ fix deform command ================== -:doc:`fix deform/pressure ` command -======================================================== - Accelerator Variants: *deform/kk* Syntax @@ -14,12 +11,11 @@ Syntax .. code-block:: LAMMPS - fix ID group-ID fix_style N parameter style args ... keyword value ... + fix ID group-ID deform N parameter style args ... keyword value ... * ID, group-ID are documented in :doc:`fix ` command -* fix_style = *deform* or *deform/pressure* * N = perform box deformation every this many timesteps -* one or more parameter/style/args sequences of arguments may be appended +* one or more parameter/args sequences may be appended .. parsed-literal:: @@ -46,12 +42,6 @@ Syntax *variable* values = v_name1 v_name2 v_name1 = variable with name1 for box length change as function of time v_name2 = variable with name2 for change rate as function of time - *pressure* values = target gain (ONLY available in :doc:`fix deform/pressure ` command) - target = target pressure (pressure units) - gain = proportional gain constant (1/(time * pressure) or 1/time units) - *pressure/mean* values = target gain (ONLY available in :doc:`fix deform/pressure ` command) - target = target pressure (pressure units) - gain = proportional gain constant (1/(time * pressure) or 1/time units) *xy*, *xz*, *yz* args = style value style = *final* or *delta* or *vel* or *erate* or *trate* or *wiggle* or *variable* @@ -64,8 +54,6 @@ Syntax effectively an engineering shear strain rate *erate* value = R R = engineering shear strain rate (1/time units) - *erate/rescale* value = R (ONLY available in :doc:`fix deform/pressure ` command) - R = engineering shear strain rate (1/time units) *trate* value = R R = true shear strain rate (1/time units) *wiggle* values = A Tp @@ -74,9 +62,6 @@ Syntax *variable* values = v_name1 v_name2 v_name1 = variable with name1 for tilt change as function of time v_name2 = variable with name2 for change rate as function of time - *pressure* values = target gain (ONLY available in :doc:`fix deform/pressure ` command) - target = target pressure (pressure units) - gain = proportional gain constant (1/(time * pressure) or 1/time units) * zero or more keyword/value pairs may be appended * keyword = *remap* or *flip* or *units* or *couple* or *vol/balance/p* or *max/rate* or *normalize/pressure* @@ -92,15 +77,6 @@ Syntax *units* value = *lattice* or *box* lattice = distances are defined in lattice units box = distances are defined in simulation box units - *couple* value = *none* or *xyz* or *xy* or *yz* or *xz* (ONLY available in :doc:`fix deform/pressure ` command) - couple pressure values of various dimensions - *vol/balance/p* value = *yes* or *no* (ONLY available in :doc:`fix deform/pressure ` command) - Modifies the behavior of the *volume* option to try and balance pressures - *max/rate* value = *rate* (ONLY available in :doc:`fix deform/pressure ` command) - rate = maximum strain rate for pressure control - *normalize/pressure* value = *yes* or *no* (ONLY available in :doc:`fix deform/pressure ` command) - Modifies pressure controls such that the deviation in pressure is normalized by the target pressure - Examples """""""" @@ -112,8 +88,6 @@ Examples fix 1 all deform 1 xy erate 0.001 remap v fix 1 all deform 10 y delta -0.5 0.5 xz vel 1.0 -See examples for :doc:`fix deform/pressure ` on its doc page - Description """"""""""" @@ -123,17 +97,13 @@ run. Orthogonal simulation boxes have 3 adjustable parameters adjustable parameters (x,y,z,xy,xz,yz). Any or all of them can be adjusted independently and simultaneously. -The fix deform command allows use of all the arguments listed above, -except those flagged as available ONLY for the :doc:`fix -deform/pressure ` command, which are -pressure-based controls. The fix deform/pressure command allows use -of all the arguments listed above. - -The rest of this doc page explains the options common to both -commands. The :doc:`fix deform/pressure ` doc -page explains the options available ONLY with the fix deform/pressure -command. Note that a simulation can define only a single deformation -command: fix deform or fix deform/pressure. +The :doc:`fix deform/pressure ` command extends +this command with additional keywords and arguments. The rest of this +page explains the options common to both commands. The :doc:`fix +deform/pressure ` page explains the options +available ONLY with the fix deform/pressure command. Note that a +simulation can define only a single deformation command: fix deform or +fix deform/pressure. Both these fixes can be used to perform non-equilibrium MD (NEMD) simulations of a continuously strained system. See the :doc:`fix @@ -143,6 +113,24 @@ simulation of a continuously extended system (extensional flow) can be modeled using the :ref:`UEF package ` and its :doc:`fix commands `. +.. admonition:: Inconsistent trajectories due to image flags + :class: warning + + When running long simulations while shearing the box or using a high + shearing rate, it is possible that the image flags used for storing + unwrapped atom positions will "wrap around". When LAMMPS is compiled + with the default settings, case image flags are limited to a range of + :math:`-512 \le i \le 511`, which will overflow when atoms starting + at zero image flag value have passed through a periodic box dimension + more than 512 times. + + Changing the :ref:`size of LAMMPS integer types ` to the + "bigbig" setting can make this overflow much less likely, since it + increases the image flag value range to :math:`- 1,048,576 \le i \le + 1\,048\,575` + +---------- + For the *x*, *y*, *z* parameters, the associated dimension cannot be shrink-wrapped. For the *xy*, *yz*, *xz* parameters, the associated second dimension cannot be shrink-wrapped. Dimensions not varied by diff --git a/doc/src/fix_deform_pressure.rst b/doc/src/fix_deform_pressure.rst index 25ad5bfeca..f2881c5e28 100644 --- a/doc/src/fix_deform_pressure.rst +++ b/doc/src/fix_deform_pressure.rst @@ -13,29 +13,66 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * deform/pressure = style name of this fix command * N = perform box deformation every this many timesteps -* one or more parameter/arg sequences may be appended +* one or more parameter/args sequences may be appended .. parsed-literal:: parameter = *x* or *y* or *z* or *xy* or *xz* or *yz* or *box* *x*, *y*, *z* args = style value(s) style = *final* or *delta* or *scale* or *vel* or *erate* or *trate* or *volume* or *wiggle* or *variable* or *pressure* or *pressure/mean* + *final* values = lo hi + lo hi = box boundaries at end of run (distance units) + *delta* values = dlo dhi + dlo dhi = change in box boundaries at end of run (distance units) + *scale* values = factor + factor = multiplicative factor for change in box length at end of run + *vel* value = V + V = change box length at this velocity (distance/time units), + effectively an engineering strain rate + *erate* value = R + R = engineering strain rate (1/time units) + *trate* value = R + R = true strain rate (1/time units) + *volume* value = none = adjust this dim to preserve volume of system + *wiggle* values = A Tp + A = amplitude of oscillation (distance units) + Tp = period of oscillation (time units) + *variable* values = v_name1 v_name2 + v_name1 = variable with name1 for box length change as function of time + v_name2 = variable with name2 for change rate as function of time *pressure* values = target gain target = target pressure (pressure units) gain = proportional gain constant (1/(time * pressure) or 1/time units) *pressure/mean* values = target gain target = target pressure (pressure units) gain = proportional gain constant (1/(time * pressure) or 1/time units) - NOTE: All other styles are documented by the :doc:`fix deform ` command *xy*, *xz*, *yz* args = style value style = *final* or *delta* or *vel* or *erate* or *trate* or *wiggle* or *variable* or *pressure* or *erate/rescale* + *final* value = tilt + tilt = tilt factor at end of run (distance units) + *delta* value = dtilt + dtilt = change in tilt factor at end of run (distance units) + *vel* value = V + V = change tilt factor at this velocity (distance/time units), + effectively an engineering shear strain rate + *erate* value = R + R = engineering shear strain rate (1/time units) + *erate/rescale* value = R + R = engineering shear strain rate (1/time units) + *trate* value = R + R = true shear strain rate (1/time units) + *wiggle* values = A Tp + A = amplitude of oscillation (distance units) + Tp = period of oscillation (time units) + *variable* values = v_name1 v_name2 + v_name1 = variable with name1 for tilt change as function of time + v_name2 = variable with name2 for change rate as function of time *pressure* values = target gain target = target pressure (pressure units) gain = proportional gain constant (1/(time * pressure) or 1/time units) *erate/rescale* value = R R = engineering shear strain rate (1/time units) - NOTE: All other styles are documented by the :doc:`fix deform ` command *box* = style value style = *volume* or *pressure* @@ -49,6 +86,15 @@ Syntax .. parsed-literal:: + *remap* value = *x* or *v* or *none* + x = remap coords of atoms in group into deforming box + v = remap velocities of atoms in group when they cross periodic boundaries + none = no remapping of x or v + *flip* value = *yes* or *no* + allow or disallow box flips when it becomes highly skewed + *units* value = *lattice* or *box* + lattice = distances are defined in lattice units + box = distances are defined in simulation box units *couple* value = *none* or *xyz* or *xy* or *yz* or *xz* couple pressure values of various dimensions *vol/balance/p* value = *yes* or *no* @@ -57,7 +103,6 @@ Syntax rate = maximum strain rate for pressure control *normalize/pressure* value = *yes* or *no* Modifies pressure controls such that the deviation in pressure is normalized by the target pressure - NOTE: All other keywords are documented by the :doc:`fix deform ` command Examples """""""" @@ -79,10 +124,26 @@ pressure-based controls implemented by this command. All arguments described on the :doc:`fix deform ` doc page also apply to this fix unless otherwise noted below. The rest of this -doc page explains the arguments specific to this fix. Note that a +page explains the arguments specific to this fix only. Note that a simulation can define only a single deformation command: fix deform or fix deform/pressure. +.. admonition:: Inconsistent trajectories due to image flags + :class: warning + + When running long simulations while shearing the box or using a high + shearing rate, it is possible that the image flags used for storing + unwrapped atom positions will "wrap around". When LAMMPS is compiled + with the default settings, case image flags are limited to a range of + :math:`-512 \le i \le 511`, which will overflow when atoms starting + at zero image flag value have passed through a periodic box dimension + more than 512 times. + + Changing the :ref:`size of LAMMPS integer types ` to the + "bigbig" setting can make this overflow much less likely, since it + increases the image flag value range to :math:`- 1,048,576 \le i \le + 1\,048\,575` + ---------- For the *x*, *y*, and *z* parameters, this is the meaning of the diff --git a/doc/src/fix_deposit.rst b/doc/src/fix_deposit.rst index 5264999839..8f88717a00 100644 --- a/doc/src/fix_deposit.rst +++ b/doc/src/fix_deposit.rst @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * deposit = style name of this fix command * N = # of atoms or molecules to insert -* type = atom type to assign to inserted atoms (offset for molecule insertion) +* type = atom type (1-Ntypes or type label) to assign to inserted atoms (offset for molecule insertion) * M = insert a single atom or molecule every M steps * seed = random # seed (positive integer) * one or more keyword/value pairs may be appended to args @@ -76,6 +76,9 @@ Examples fix 4 sputter deposit 1000 2 500 12235 region sphere vz -1.0 -1.0 target 5.0 5.0 0.0 units lattice fix 5 insert deposit 200 2 100 777 region disk gaussian 5.0 5.0 9.0 1.0 units box + labelmap atom 1 Au + fix 4 sputter deposit 1000 Au 500 12235 region sphere vz -1.0 -1.0 target 5.0 5.0 0.0 units lattice + Description """"""""""" diff --git a/doc/src/fix_electrode.rst b/doc/src/fix_electrode.rst index a60380fe7e..fad2b19022 100644 --- a/doc/src/fix_electrode.rst +++ b/doc/src/fix_electrode.rst @@ -38,7 +38,7 @@ Syntax *electrode/thermo* args = potential eta *temp* values potential = electrode potential charge = electrode charge - eta = reciprocal width of electrode charge smearing + eta = reciprocal width of electrode charge smearing (can be NULL if eta keyword is used) *temp* values = T_v tau_v rng_v T_v = temperature of thermo-potentiostat tau_v = time constant of thermo-potentiostat @@ -110,7 +110,7 @@ electrostatic configurations: :ref:`(Deissenbeck)` between two electrodes * (resulting in changing charges and potentials with appropriate - average potential difference and thermal variance) + average potential difference and thermal variance) The first group-ID provided to each fix specifies the first electrode group, and more group(s) are added using the *couple* keyword for each @@ -287,8 +287,18 @@ The *fix_modify tf* option enables the Thomas-Fermi metallicity model fix_modify ID tf type length voronoi -If this option is used parameters must be set for all atom types of the -electrode. +If this option is used, these two parameters must be set for +all atom types of the electrode: + +* `tf` is the Thomas-Fermi length :math:`l_{TF}` +* `voronoi` is the Voronoi volume per atom in units of length cubed + +Different types may have different `tf` and `voronoi` values. +The following self-energy term is then added for all electrode atoms: + +.. math:: + + A_{ii} += \frac{1}{4 \pi \epsilon_0} \times \frac{4 \pi l_{TF}^2}{\mathrm{Voronoi volume}} The *fix_modify timer* option turns on (off) additional timer outputs in the log file, for code developers to track optimization. @@ -321,9 +331,11 @@ The global array has *N* rows and *2N+1* columns, where the fix manages array, the elements are: * array[I][1] = total charge that group *I* would have had *if it were - at 0 V applied potential* * array[I][2 to *N* + 1] = the *N* entries + at 0 V applied potential* +* array[I][2 to *N* + 1] = the *N* entries of the *I*-th row of the electrode capacitance matrix (definition - follows) * array[I][*N* + 2 to *2N* + 1] = the *N* entries of the + follows) +* array[I][*N* + 2 to *2N* + 1] = the *N* entries of the *I*-th row of the electrode elastance matrix (the inverse of the electrode capacitance matrix) diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst index f3bd0891b9..aee8bdc90b 100644 --- a/doc/src/fix_gcmc.rst +++ b/doc/src/fix_gcmc.rst @@ -15,7 +15,7 @@ Syntax * N = invoke this fix every N steps * X = average number of GCMC exchanges to attempt every N steps * M = average number of MC moves to attempt every N steps -* type = atom type for inserted atoms (must be 0 if mol keyword used) +* type = atom type (1-Ntypes or type label) for inserted atoms (must be 0 if mol keyword used) * seed = random # seed (positive integer) * T = temperature of the ideal gas reservoir (temperature units) * mu = chemical potential of the ideal gas reservoir (energy units) @@ -45,7 +45,7 @@ Syntax *group* value = group-ID group-ID = group-ID for inserted atoms (string) *grouptype* values = type group-ID - type = atom type (int) + type = atom type (1-Ntypes or type label) group-ID = group-ID for inserted atoms (string) *intra_energy* value = intramolecular energy (energy units) *tfac_insert* value = scale up/down temperature of inserted atoms (unitless) @@ -62,52 +62,47 @@ Examples fix 3 water gcmc 10 100 100 0 3456543 3.0 -2.5 0.1 mol my_one_water maxangle 180 full_energy fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk + labelmap atom 1 Li + fix 2 ion gcmc 10 1000 1000 Li 29494 298.0 -0.5 0.01 + Description """"""""""" -This fix performs grand canonical Monte Carlo (GCMC) exchanges of -atoms or molecules with an imaginary ideal gas -reservoir at the specified T and chemical potential (mu) as discussed -in :ref:`(Frenkel) `. It also -attempts Monte Carlo (MC) moves (translations and molecule -rotations) within the simulation cell or -region. If used with the :doc:`fix nvt ` +This fix performs grand canonical Monte Carlo (GCMC) exchanges of atoms or +molecules with an imaginary ideal gas reservoir at the specified T and +chemical potential (mu) as discussed in :ref:`(Frenkel) `. It +also attempts Monte Carlo (MC) moves (translations and molecule rotations) +within the simulation cell or region. If used with the :doc:`fix nvt ` command, simulations in the grand canonical ensemble (muVT, constant chemical potential, constant volume, and constant temperature) can be performed. Specific uses include computing isotherms in microporous materials, or computing vapor-liquid coexistence curves. -Every N timesteps the fix attempts both GCMC exchanges -(insertions or deletions) and MC moves of gas atoms or molecules. -On those timesteps, the average number of attempted GCMC exchanges is X, -while the average number of attempted MC moves is M. -For GCMC exchanges of either molecular or atomic gasses, -these exchanges can be either deletions or insertions, -with equal probability. +Every N timesteps the fix attempts both GCMC exchanges (insertions or +deletions) and MC moves of gas atoms or molecules. On those timesteps, the +average number of attempted GCMC exchanges is X, while the average number +of attempted MC moves is M. For GCMC exchanges of either molecular or +atomic gasses, these exchanges can be either deletions or insertions, with +equal probability. -The possible choices for MC moves are translation of an atom, -translation of a molecule, and rotation of a molecule. -The relative amounts of each are determined by the optional -*mcmoves* keyword (see below). -The default behavior is as follows. -If the *mol* keyword is used, only molecule translations -and molecule rotations are performed with equal probability. -Conversely, if the *mol* keyword is not used, only atom -translations are performed. -M should typically be -chosen to be approximately equal to the expected number of gas atoms -or molecules of the given type within the simulation cell or region, -which will result in roughly one MC move per atom or molecule -per MC cycle. +The possible choices for MC moves are translation of an atom, translation +of a molecule, and rotation of a molecule. The relative amounts of each are +determined by the optional *mcmoves* keyword (see below). The default +behavior is as follows. If the *mol* keyword is used, only molecule +translations and molecule rotations are performed with equal probability. +Conversely, if the *mol* keyword is not used, only atom translations are +performed. M should typically be chosen to be approximately equal to the +expected number of gas atoms or molecules of the given type within the +simulation cell or region, which will result in roughly one MC move per +atom or molecule per MC cycle. -All inserted particles are always added to two groups: the default -group "all" and the fix group specified in the fix command. -In addition, particles are also added to any groups -specified by the *group* and *grouptype* keywords. If inserted -particles are individual atoms, they are assigned the atom type given -by the type argument. If they are molecules, the type argument has no -effect and must be set to zero. Instead, the type of each atom in the -inserted molecule is specified in the file read by the +All inserted particles are always added to two groups: the default group +"all" and the fix group specified in the fix command. In addition, +particles are also added to any groups specified by the *group* and +*grouptype* keywords. If inserted particles are individual atoms, they are +assigned the atom type given by the type argument. If they are molecules, +the type argument has no effect and must be set to zero. Instead, the type +of each atom in the inserted molecule is specified in the file read by the :doc:`molecule ` command. .. note:: diff --git a/doc/src/fix_heat_flow.rst b/doc/src/fix_heat_flow.rst index 1ca99a1686..aa2b3fbc06 100644 --- a/doc/src/fix_heat_flow.rst +++ b/doc/src/fix_heat_flow.rst @@ -1,7 +1,7 @@ .. index:: fix heat/flow fix heat/flow command -========================== +===================== Syntax """""" @@ -56,13 +56,19 @@ not invoked during :doc:`energy minimization `. Restrictions """""""""""" +This pair style is part of the GRANULAR package. It is +only enabled if LAMMPS was built with that package. +See the :doc:`Build package ` page for more info. + This fix requires that atoms store temperature and heat flow as defined by the :doc:`fix property/atom ` command. Related commands """""""""""""""" -:doc:`pair granular `, :doc:`fix property/atom ` +:doc:`pair granular `, +:doc:`fix add/heat `, +:doc:`fix property/atom ` Default """"""" diff --git a/doc/src/fix_indent.rst b/doc/src/fix_indent.rst index e041f9f29b..3e269654ac 100644 --- a/doc/src/fix_indent.rst +++ b/doc/src/fix_indent.rst @@ -68,10 +68,10 @@ material or as an obstacle in a flow. Alternatively, it can be used as a constraining wall around a simulation; see the discussion of the *side* keyword below. -The *gstyle* geometry of the indenter can either be a sphere, a -cylinder, a cone, or a plane. +The *gstyle* keyword selects the geometry of the indenter and it can +either have the value of *sphere*, *cylinder*, *cone*, or *plane*\ . -A spherical indenter exerts a force of magnitude +A spherical indenter (*gstyle* = *sphere*) exerts a force of magnitude .. math:: @@ -82,13 +82,16 @@ distance from the atom to the center of the indenter, and *R* is the radius of the indenter. The force is repulsive and F(r) = 0 for *r* > *R*\ . -A cylindrical indenter exerts the same force, except that *r* is the -distance from the atom to the center axis of the cylinder. The -cylinder extends infinitely along its axis. +A cylindrical indenter (*gstyle* = *cylinder*) follows the same formula +for the force as a sphere, except that *r* is defined the distance +from the atom to the center axis of the cylinder. The cylinder extends +infinitely along its axis. -A conical indenter is similar to a cylindrical indenter except that it -has a finite length (between *lo* and *hi*), and that two different -radii (one at each end, *radlo* and *radhi*) can be defined. +.. versionadded:: 17April2024 + +A conical indenter (*gstyle* = *cone*) is similar to a cylindrical indenter +except that it has a finite length (between *lo* and *hi*), and that two +different radii (one at each end, *radlo* and *radhi*) can be defined. Spherical, cylindrical, and conical indenters account for periodic boundaries in two ways. First, the center point of a spherical @@ -101,15 +104,15 @@ or axis accounts for periodic boundaries. Both of these mean that an indenter can effectively move through and straddle one or more periodic boundaries. -A planar indenter is really an axis-aligned infinite-extent wall -exerting the same force on atoms in the system, where *R* is the -position of the plane and *r-R* is the distance from the plane. If -the *side* parameter of the plane is specified as *lo* then it will -indent from the lo end of the simulation box, meaning that atoms with -a coordinate less than the plane's current position will be pushed -towards the hi end of the box and atoms with a coordinate higher than -the plane's current position will feel no force. Vice versa if *side* -is specified as *hi*\ . +A planar indenter (*gstyle* = *plane*) behaves like an axis-aligned +infinite-extent wall with the same force expression on atoms in the +system as before, but where *R* is the position of the plane and *r-R* +is the distance of an from the plane. If the *side* parameter of the +plane is specified as *lo* then it will indent from the lo end of the +simulation box, meaning that atoms with a coordinate less than the +plane's current position will be pushed towards the hi end of the box +and atoms with a coordinate higher than the plane's current position +will feel no force. Vice versa if *side* is specified as *hi*\ . Any of the 4 quantities defining a spherical indenter's geometry can be specified as an equal-style :doc:`variable `, namely *x*, diff --git a/doc/src/fix_ipi.rst b/doc/src/fix_ipi.rst index a1951d8996..2e19363f33 100644 --- a/doc/src/fix_ipi.rst +++ b/doc/src/fix_ipi.rst @@ -80,7 +80,7 @@ Obtaining i-PI """""""""""""" Here are the commands to set up a virtual environment and install -i-PI into it with all its dependencies via the PyPi repository and +i-PI into it with all its dependencies via the PyPI repository and the pip package manager. .. code-block:: sh diff --git a/doc/src/fix_mol_swap.rst b/doc/src/fix_mol_swap.rst index 4f99c3748b..d437a6c2fe 100644 --- a/doc/src/fix_mol_swap.rst +++ b/doc/src/fix_mol_swap.rst @@ -14,7 +14,7 @@ Syntax * atom/swap = style name of this fix command * N = invoke this fix every N steps * X = number of swaps to attempt every N steps -* itype,jtype = two atom types to swap with each other +* itype,jtype = two atom types (1-Ntypes or type label) to swap with each other * seed = random # seed (positive integer) * T = scaling temperature of the MC swaps (temperature units) * zero or more keyword/value pairs may be appended to args @@ -34,6 +34,9 @@ Examples fix 2 all mol/swap 100 1 2 3 29494 300.0 ke no fix mySwap fluid mol/swap 500 10 1 2 482798 1.0 + labelmap atom 1 A 2 B + fix mySwap fluid mol/swap 500 10 A B 482798 1.0 + Description """"""""""" diff --git a/doc/src/fix_rheo.rst b/doc/src/fix_rheo.rst new file mode 100644 index 0000000000..c9bf0a7aa0 --- /dev/null +++ b/doc/src/fix_rheo.rst @@ -0,0 +1,180 @@ +.. index:: fix rheo + +fix rheo command +================ + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID rheo cut kstyle zmin keyword values... + +* ID, group-ID are documented in :doc:`fix ` command +* rheo = style name of this fix command +* cut = cutoff for the kernel (distance) +* kstyle = *quintic* or *RK0* or *RK1* or *RK2* +* zmin = minimal number of neighbors for reproducing kernels +* zero or more keyword/value pairs may be appended to args +* keyword = *thermal* or *interface/reconstruct* or *surface/detection* or + *shift* or *rho/sum* or *density* or *self/mass* or *speed/sound* + + .. parsed-literal:: + + *thermal* values = none, turns on thermal evolution + *interface/reconstruct* values = none, reconstructs interfaces with solid particles + *surface/detection* values = *sdstyle* *limit* *limit/splash* + *sdstyle* = *coordination* or *divergence* + *limit* = threshold for surface particles + *limit/splash* = threshold for splash particles + *shift* values = none, turns on velocity shifting + *rho/sum* values = none, uses the kernel to compute the density of particles + *self/mass* values = none, a particle uses its own mass in a rho summation + *density* values = *rho01*, ... *rho0N* (density) + *speed/sound* values = *cs0*, ... *csN* (velocity) + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all rheo 3.0 quintic 0 thermal density 0.1 0.1 speed/sound 10.0 1.0 + fix 1 all rheo 3.0 RK1 10 shift surface/detection coordination 40 + +Description +""""""""""" + +.. versionadded:: TBD + +Perform time integration for RHEO particles, updating positions, velocities, +and densities. For a detailed breakdown of the integration timestep and +numerical details, see :ref:`(Palermo) `. For an +overview of other features available in the RHEO package, see +:doc:`the RHEO howto `. + +The type of kernel is specified using *kstyle* and the cutoff is *cut*. Four +kernels are currently available. The *quintic* kernel is a standard quintic +spline function commonly used in SPH. The other options, *RK0*, *RK1*, and +*RK2*, are zeroth, first, and second order reproducing. To generate a +reproducing kernel, a particle must have sufficient neighbors inside the +kernel cutoff distance (a coordination number) to accurately calculate +moments. This threshold is set by *zmin*. If reproducing kernels are +requested but a particle has fewer neighbors, then it will revert to a +non-reproducing quintic kernel until it gains more neighbors. + +To model temperature evolution, one must specify the *thermal* keyword, +define a separate instance of :doc:`fix rheo/thermal `, +and use atom style rheo/thermal. + +By default, the density of solid RHEO particles does not evolve and forces +with fluid particles are calculated using the current velocity of the solid +particle. If the *interface/reconstruct* keyword is used, then the density +and velocity of solid particles are alternatively reconstructed for every +fluid-solid interaction to ensure no-slip and pressure-balanced boundaries. +This is done by estimating the location of the fluid-solid interface and +extrapolating fluid particle properties across the interface to calculate a +temporary apparent density and velocity for a solid particle. The numerical +details are the same as those described in +:ref:`(Palermo) ` except there is an additional +restriction that the reconstructed solid density cannot be less than the +equilibrium density. This prevents fluid particles from sticking to solid +surfaces. + +A modified form of Fickian particle shifting can be enabled with the +*shift* keyword. This effectively shifts particle positions to generate a +more uniform spatial distribution. Shifting currently does not consider the +type of a particle and therefore may be inappropriate in systems consisting +of multiple fluid phases. + +In systems with free surfaces, the *surface/detection* keyword can be used +to classify the location of particles as being within the bulk fluid, on a +free surface, or isolated from other particles in a splash or droplet. +Shifting is then disabled in the normal direction away from the free surface +to prevent particles from diffusing away. Surface detection can also be used +to control surface-nucleated effects like oxidation when used in combination +with :doc:`fix rheo/oxidation `. Surface detection is not +performed on solid bodies. + +The *surface/detection* keyword takes three arguments: *sdstyle*, *limit*, +and *limit/splash*. The first, *sdstyle*, specifies whether surface particles +are identified using a coordination number (*coordination*) or the divergence +of the local particle positions (*divergence*). The threshold value for a +surface particle for either of these criteria is set by the numerical value +of *limit*. Additionally, if a particle's coordination number is too low, +i.e. if it has separated off from the bulk in a droplet, it is not possible +to define surfaces and the particle is classified as a splash. The coordination +threshold for this classification is set by the numerical value of +*limit/splash*. + +By default, RHEO integrates particles' densities using a mass diffusion +equation. Alternatively, one can update densities every timestep by performing +a kernel summation of the masses of neighboring particles by specifying the *rho/sum* +keyword. + +The *self/mass* keyword modifies the behavior of the density summation in *rho/sum*. +Typically, the density :math:`\rho` of a particle is calculated as the sum over neighbors + +.. math:: + \rho_i = \sum_{j} W_{ij} M_j + +where :math:`W_{ij}` is the kernel, and :math:`M_j` is the mass of particle :math:`j`. +The *self/mass* keyword augments this expression by replacing :math:`M_j` with +:math:`M_i`. This may be useful in simulations of multiple fluid phases with large +differences in density, :ref:`(Hu) `. + +The *density* keyword is used to specify the equilibrium density of each of the N +particle types. It must be followed by N numerical values specifying each type's +equilibrium density *rho0*. + +The *speed/sound* keyword is used to specify the speed of sound of each of the +N particle types. It must be followed by N numerical values specifying each type's +speed of sound *cs*. + +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 global 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. This fix is not invoked during +:doc:`energy minimization `. + +Restrictions +"""""""""""" + +This fix must be used with atom style rheo or rheo/thermal. This fix must +be used in conjunction with :doc:`fix rheo/pressure `. +and :doc:`fix rheo/viscosity `. If the *thermal* setting +is used, there must also be an instance of +:doc:`fix rheo/thermal `. The fix group must be set to all. +Only one instance of fix rheo may be defined and it must be defined prior +to all other RHEO fixes in the input script. + +This fix is part of the RHEO package. It is only enabled if LAMMPS was built +with that package. See the :doc:`Build package ` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix rheo/viscosity `, +:doc:`fix rheo/pressure `, +:doc:`fix rheo/thermal `, +:doc:`pair rheo `, +:doc:`compute rheo/property/atom ` + +Default +""""""" + +*rho0* and *cs* are set to 1.0 for all atom types. + +---------- + +.. _rheo_palermo: + +**(Palermo)** Palermo, Wolf, Clemmer, O'Connor, in preparation. + +.. _fix_rheo_hu: + +**(Hu)** Hu, and Adams J. Comp. Physics, 213, 844-861 (2006). diff --git a/doc/src/fix_rheo_oxidation.rst b/doc/src/fix_rheo_oxidation.rst new file mode 100644 index 0000000000..ba3ead3f1f --- /dev/null +++ b/doc/src/fix_rheo_oxidation.rst @@ -0,0 +1,85 @@ +.. index:: fix rheo/oxidation + +fix rheo/oxidation command +========================== + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID rheo/oxidation cut btype rsurf + +* ID, group-ID are documented in :doc:`fix ` command +* rheo/oxidation = style name of this fix command +* cut = maximum bond length (distance units) +* btype = type of bonds created +* rsurf = distance from surface to create bonds (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all rheo/oxidation 1.5 2 0.0 + fix 1 all rheo/oxidation 1.0 1 2.0 + +Description +""""""""""" + +.. versionadded:: TBD + +This fix dynamically creates bonds on the surface of fluids to +represent physical processes such as oxidation. It is intended +for use with bond style :doc:`bond rheo/shell `. + +Every timestep, particles check neighbors within a distance of *cut*. +This distance must be smaller than the kernel length defined in +:doc:`fix rheo `. Bonds of type *btype* are created between +a fluid particle and either a fluid or solid neighbor. The fluid particles +must also be on the fluid surface, or within a distance of *rsurf* from +the surface. This process is further described in +:ref:`(Clemmer) `. + +If used in conjunction with solid bodies, such as those generated +by the *react* option of :doc:`fix rheo/thermal `, +it is recommended to use a :doc:`hybrid bond style ` +with different bond types for solid and oxide bonds. + +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 global 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. This fix is not invoked during :doc:`energy minimization `. + +Restrictions +"""""""""""" + +This fix must be used with the bond style :doc:`rheo/shell ` +and :doc:`fix rheo ` with surface detection enabled. + +This fix is part of the RHEO package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` +page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix rheo `, +:doc:`bond rheo/shell `, +:doc:`compute rheo/property/atom ` + +Default +""""""" + +none + +---------- + +.. _howto_rheo_clemmer2: + +**(Clemmer)** Clemmer, Pierce, O'Connor, Nevins, Jones, Lechman, Tencer, Appl. Math. Model., 130, 310-326 (2024). diff --git a/doc/src/fix_rheo_pressure.rst b/doc/src/fix_rheo_pressure.rst new file mode 100644 index 0000000000..40d623ae07 --- /dev/null +++ b/doc/src/fix_rheo_pressure.rst @@ -0,0 +1,106 @@ +.. index:: fix rheo/pressure + +fix rheo/pressure command +========================= + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID rheo/pressure type1 pstyle1 args1 ... typeN pstyleN argsN + +* ID, group-ID are documented in :doc:`fix ` command +* rheo/pressure = style name of this fix command +* one or more types and pressure styles must be appended +* types = lists of types (see below) +* pstyle = *linear* or *taitwater* or *cubic* + + .. parsed-literal:: + + *linear* args = none + *taitwater* args = none + *cubic* args = cubic prefactor :math:`A_3` (pressure/density\^2) + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all rheo/pressure * linear + fix 1 all rheo/pressure 1 linear 2 cubic 10.0 + +Description +""""""""""" + +.. versionadded:: TBD + +This fix defines a pressure equation of state for RHEO particles. One can +define different equations of state for different atom types. An equation +must be specified for every atom type. + +One first defines the atom *types*. A wild-card asterisk can be used in place +of or in conjunction with the *types* argument to set the coefficients for +multiple pairs of atom types. This takes the form "\*" or "\*n" or "m\*" +or "m\*n". If :math:`N` is the number of atom types, then an asterisk with +no numeric values means all types from 1 to :math:`N`. A leading asterisk +means all types from 1 to n (inclusive). A trailing asterisk means all types +from m to :math:`N` (inclusive). A middle asterisk means all types from m to n +(inclusive). + +The *types* definition is followed by the pressure style, *pstyle*. Current +options *linear*, *taitwater*, and *cubic*. Style *linear* is a linear +equation of state with a particle pressure :math:`P` calculated as + +.. math:: + + P = c (\rho - \rho_0) + +where :math:`c` is the speed of sound, :math:`\rho_0` is the equilibrium density, +and :math:`\rho` is the current density of a particle. The numerical values of +:math:`c` and :math:`\rho_0` are set in :doc:`fix rheo `. Style *cubic* +is a cubic equation of state which has an extra argument :math:`A_3`, + +.. math:: + + P = c ((\rho - \rho_0) + A_3 (\rho - \rho_0)^3) . + +Style *taitwater* is Tait's equation of state: + +.. math:: + + P = \frac{c^2 \rho_0}{7} \biggl[\left(\frac{\rho}{\rho_0}\right)^{7} - 1\biggr]. + +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 global 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. This fix is not invoked during :doc:`energy minimization `. + +Restrictions +"""""""""""" + +This fix must be used with an atom style that includes density +such as atom_style rheo or rheo/thermal. This fix must be used in +conjunction with :doc:`fix rheo `. The fix group must be +set to all. Only one instance of fix rheo/pressure can be defined. + +This fix is part of the RHEO package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` +page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix rheo `, +:doc:`pair rheo `, +:doc:`compute rheo/property/atom ` + +Default +""""""" + +none diff --git a/doc/src/fix_rheo_thermal.rst b/doc/src/fix_rheo_thermal.rst new file mode 100644 index 0000000000..cf245cbdca --- /dev/null +++ b/doc/src/fix_rheo_thermal.rst @@ -0,0 +1,128 @@ +.. index:: fix rheo/thermal + +fix rheo/thermal command +======================== + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID rheo/thermal attribute values ... + +* ID, group-ID are documented in :doc:`fix ` command +* rheo/thermal = style name of this fix command +* one or more attributes may be appended +* attribute = *conductivity* or *specific/heat* or *latent/heat* or *Tfreeze* or *react* + + .. parsed-literal:: + + *conductivity* args = types style args + types = lists of types (see below) + style = *constant* + *constant* arg = conductivity (power/temperature) + *specific/heat* args = types style args + types = lists of types (see below) + style = *constant* + *constant* arg = specific heat (energy/(mass*temperature)) + *latent/heat* args = types style args + types = lists of types (see below) + style = *constant* + *constant* arg = latent heat (energy/mass) + *Tfreeze* args = types style args + types = lists of types (see below) + style = *constant* + *constant* arg = freezing temperature (temperature) + *react* args = cut type + cut = maximum bond distance + type = bond type + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all rheo/thermal conductivity * constant 1.0 specific/heat * constant 1.0 Tfreeze * constant 1.0 + fix 1 all rheo/pressure conductivity 1*2 constant 1.0 conductivity 3*4 constant 2.0 specific/heat * constant 1.0 + +Description +""""""""""" + +.. versionadded:: TBD + +This fix performs time integration of temperature for atom style rheo/thermal. +In addition, it defines multiple thermal properties of particles and handles +melting/solidification, if applicable. For more details on phase transitions +in RHEO, see :doc:`the RHEO howto `. + +Note that the temperature of a particle is always derived from the energy. +This implies the *temperature* attribute of :doc:`the set command ` does +not affect particles. Instead, one should use the *sph/e* attribute. + +For each atom type, one can define expressions for the *conductivity*, +*specific/heat*, *latent/heat*, and critical temperature (*Tfreeze*). +The conductivity and specific heat must be defined for all atom types. +The latent heat and critical temperature are optional. However, a +critical temperature must be defined to specify a latent heat. + +Note, if shifting is turned on in :doc:`fix rheo `, the gradient +of the energy is used to shift energies. This may be inappropriate in systems +with multiple atom types with different specific heats. + +For each property, one must first define a list of atom types. A wild-card +asterisk can be used in place of or in conjunction with the *types* argument +to set the coefficients for multiple pairs of atom types. This takes the +form "\*" or "\*n" or "m\*" or "m\*n". If :math:`N` is the number of atom +types, then an asterisk with no numeric values means all types from 1 to +:math:`N`. A leading asterisk means all types from 1 to n (inclusive). +A trailing asterisk means all types from m to :math:`N` (inclusive). A +middle asterisk means all types from m to n (inclusive). + +The *types* definition for each property is followed by the style. Currently, +the only option is *constant*. Style *constant* simply applies a constant value +of respective property to each particle of the assigned type. + +The *react* keyword controls whether bonds are created/deleted when particles +transition between a fluid and solid state. This option only applies to atom +types that have a defined value of *Tfreeze*. When a fluid particle's +temperature drops below *Tfreeze*, bonds of type *btype* are created between +nearby solid particles within a distance of *cut*. The particle's status also +swaps to a solid state. When a solid particle's temperature rises above +*Tfreeze*, all bonds of type *btype* are broken and the particle's status swaps +to a fluid state. + +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 global 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. This fix is not invoked during :doc:`energy minimization `. + +Restrictions +"""""""""""" + +This fix must be used with an atom style that includes temperature, +heatflow, and conductivity such as atom_style rheo/thermal This fix +must be used in conjunction with :doc:`fix rheo ` with the +*thermal* setting. The fix group must be set to all. Only one +instance of fix rheo/pressure can be defined. + +This fix is part of the RHEO package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` +page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix rheo `, +:doc:`pair rheo `, +:doc:`compute rheo/property/atom `, +:doc:`fix add/heat ` + +Default +""""""" + +none diff --git a/doc/src/fix_rheo_viscosity.rst b/doc/src/fix_rheo_viscosity.rst new file mode 100644 index 0000000000..5eca39dcdd --- /dev/null +++ b/doc/src/fix_rheo_viscosity.rst @@ -0,0 +1,117 @@ +.. index:: fix rheo/viscosity + +fix rheo/viscosity command +========================== + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID rheo/viscosity type1 pstyle1 args1 ... typeN pstyleN argsN + +* ID, group-ID are documented in :doc:`fix ` command +* rheo/viscosity = style name of this fix command +* one or more types and viscosity styles must be appended +* types = lists of types (see below) +* vstyle = *constant* or *power* + + .. parsed-literal:: + + *constant* args = *eta* + *eta* = viscosity + + *power* args = *eta*, *gd0*, *K*, *n* + *eta* = viscosity + *gd0* = critical strain rate + *K* = consistency index + *n* = power-law exponent + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all rheo/viscosity * constant 1.0 + fix 1 all rheo/viscosity 1 constant 1.0 2 power 0.1 5e-4 0.001 0.5 + +Description +""""""""""" + +.. versionadded:: TBD + +This fix defines a viscosity for RHEO particles. One can define different +viscosities for different atom types, but a viscosity must be specified for +every atom type. + +One first defines the atom *types*. A wild-card asterisk can be used in place +of or in conjunction with the *types* argument to set the coefficients for +multiple pairs of atom types. This takes the form "\*" or "\*n" or "m\*" +or "m\*n". If :math:`N` is the number of atom types, then an asterisk with +no numeric values means all types from 1 to :math:`N`. A leading asterisk +means all types from 1 to n (inclusive). A trailing asterisk means all types +from m to :math:`N` (inclusive). A middle asterisk means all types from m to n +(inclusive). + +The *types* definition is followed by the viscosity style, *vstyle*. Two +options are available, *constant* and *power*. Style *constant* simply +applies a constant value of the viscosity *eta* to each particle of the +assigned type. Style *power* is a Hershchel-Bulkley constitutive equation +for the stress :math:`\tau` + +.. math:: + + \tau = \left(\frac{\tau_0}{\dot{\gamma}} + K \dot{\gamma}^{n - 1}\right) \dot{\gamma}, \tau \ge \tau_0 + +where :math:`\dot{\gamma}` is the strain rate and :math:`\tau_0` is the critical +yield stress, below which :math:`\dot{\gamma} = 0.0`. To avoid divergences, this +expression is regularized by defining a critical strain rate *gd0*. If the local +strain rate on a particle falls below this limit, a constant viscosity of *eta* +is assigned. This implies a value of + +.. math:: + \tau_0 = \eta \dot{\gamma}_0 - K \dot{\gamma}_0^N + +as further discussed in :ref:`(Palermo) `. + + +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 global 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. This fix is not invoked during +:doc:`energy minimization `. + +Restrictions +"""""""""""" + +This fix must be used with an atom style that includes viscosity +such as atom_style rheo or rheo/thermal. This fix must be used in +conjunction with :doc:`fix rheo `. The fix group must be +set to all. Only one instance of fix rheo/viscosity can be defined. + +This fix is part of the RHEO package. It is only enabled if +LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix rheo `, +:doc:`pair rheo `, +:doc:`compute rheo/property/atom ` + +Default +""""""" + +none + +---------- + +.. _rheo_palermo2: + +**(Palermo)** Palermo, Wolf, Clemmer, O'Connor, in preparation. diff --git a/doc/src/fix_sgcmc.rst b/doc/src/fix_sgcmc.rst index 6be5cd2e1a..51ec572a47 100644 --- a/doc/src/fix_sgcmc.rst +++ b/doc/src/fix_sgcmc.rst @@ -15,7 +15,7 @@ Syntax * every_nsteps = number of MD steps between MC cycles * swap_fraction = fraction of a full MC cycle carried out at each call (a value of 1.0 will perform as many trial moves as there are atoms) * temperature = temperature that enters Boltzmann factor in Metropolis criterion (usually the same as MD temperature) -* deltamu = chemical potential difference(s) (`N-1` values must be provided, with `N` being the number of elements) +* deltamu = `N-1` chemical potential differences :math:`\mu_1-\mu_2, \ldots, \mu_1-\mu_N` (`N` is the number of atom types) * Zero or more keyword/value pairs may be appended to fix definition line: .. parsed-literal:: @@ -23,7 +23,7 @@ Syntax keyword = *variance* or *randseed* or *window_moves* or *window_size* *variance* kappa conc1 [conc2] ... [concN] kappa = variance constraint parameter - conc1,conc2,... = target concentration(s) in the range 0.0-1.0 (*N-1* values must be provided, with *N* being the number of elements) + `c_2`, `c_3`,..., `c_N` = `N-1` target concentration fractions *randseed* N N = seed for pseudo random number generator *window_moves* N @@ -90,11 +90,10 @@ the simulation, e.g., to speed up equilibration at low temperatures. ------------ -The parameter *deltamu* is used to set the chemical potential difference -in the SGC MC algorithm (see Eq. 16 in :ref:`Sadigh1 `). By -convention it is the difference of the chemical potentials of elements -`B`, `C` ..., with respect to element A. When the simulation includes -`N` elements, `N-1` values must be specified. +The parameter *deltamu* is used to set the chemical potential differences +in the SGC MC algorithm (see Eq. 16 in :ref:`Sadigh1 `). +The `N-1` differences are defined as :math:`\mu_1-\mu_2, \ldots, \mu_1-\mu_N`, +where `N` is the number of atom types. ------------ @@ -104,12 +103,12 @@ the effective average constraint in the parallel VC-SGC MC algorithm (parameter :math:`\delta\mu_0` in Eq. (20) of :ref:`Sadigh1 `). The parameter *kappa* specifies the variance constraint (see Eqs. (20-21) in :ref:`Sadigh1 `). - -The parameter *conc* sets the target concentration (parameter -:math:`c_0` in Eqs. (20-21) of :ref:`Sadigh1 `). The atomic -concentrations refer to components `B`, `C` ..., with `A` being set -automatically. When the simulation includes `N` elements, `N-1` -concentration values must be specified. +The parameter *conc* sets the `N-1` target atomic concentration +fractions (parameter :math:`c_0` in Eqs. (20-21) of :ref:`Sadigh1 `) +:math:`0 \le c_2, \ldots, c_N \le 1`, with +:math:`c_1 = 1 - \Sigma_{i=2}^N c_i`. +When the simulation includes `N` atom types (elements), +`N-1` concentration values must be specified. ------------ @@ -143,10 +142,10 @@ components of the vector represent the following quantities: * 1 = The absolute number of accepted trial swaps during the last MC step * 2 = The absolute number of rejected trial swaps during the last MC step -* 3 = The current global concentration of species *A* (= number of atoms of type 1 / total number of atoms) -* 4 = The current global concentration of species *B* (= number of atoms of type 2 / total number of atoms) +* 3 = Current global concentration `c_1` (= number of atoms of type 1 / total number of atoms) +* 4 = Current global concentration `c_2` (= number of atoms of type 2 / total number of atoms) * ... -* N+2: The current global concentration of species *X* (= number of atoms of type *N* / total number of atoms) +* N+2: Current global concentration `c_N` (= number of atoms of type *N* / total number of atoms) The vector values calculated by this fix are "intensive". diff --git a/doc/src/fix_store_force.rst b/doc/src/fix_store_force.rst index 487d4f0352..acce05fbf8 100644 --- a/doc/src/fix_store_force.rst +++ b/doc/src/fix_store_force.rst @@ -23,11 +23,12 @@ Examples Description """"""""""" -Store the forces on atoms in the group at the point during each -timestep when the fix is invoked, as described below. This is useful -for storing forces before constraints or other boundary conditions are -computed which modify the forces, so that unmodified forces can be -:doc:`written to a dump file ` or accessed by other :doc:`output commands ` that use per-atom quantities. +Store the forces on atoms in the group at the point during each timestep +when the fix is invoked, as described below. This is useful for storing +forces before constraints or other boundary conditions are computed +which modify the forces, so that unmodified forces can be :doc:`written +to a dump file ` or accessed by other :doc:`output commands +` that use per-atom quantities. This fix is invoked at the point in the velocity-Verlet timestepping immediately after :doc:`pair `, :doc:`bond `, @@ -36,12 +37,13 @@ immediately after :doc:`pair `, :doc:`bond `, forces have been calculated. It is the point in the timestep when various fixes that compute constraint forces are calculated and potentially modify the force on each atom. Examples of such fixes are -:doc:`fix shake `, :doc:`fix wall `, and :doc:`fix indent `. +:doc:`fix shake `, :doc:`fix wall `, and :doc:`fix +indent `. .. note:: - The order in which various fixes are applied which operate at - the same point during the timestep, is the same as the order they are + The order in which various fixes are applied which operate at the + same point during the timestep, is the same as the order they are specified in the input script. Thus normally, if you want to store per-atom forces due to force field interactions, before constraints are applied, you should list this fix first within that set of fixes, @@ -52,8 +54,9 @@ potentially modify the force on each atom. Examples of such fixes are 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 produces a per-atom array which can be accessed by various :doc:`output commands `. The number of columns for each @@ -61,7 +64,8 @@ atom is 3, and the columns store the x,y,z forces on each atom. The per-atom values be accessed on any timestep. 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 `. Restrictions """""""""""" diff --git a/doc/src/fix_widom.rst b/doc/src/fix_widom.rst index c14b88a2e4..e9cffcba88 100644 --- a/doc/src/fix_widom.rst +++ b/doc/src/fix_widom.rst @@ -14,7 +14,7 @@ Syntax * widom = style name of this fix command * N = invoke this fix every N steps * M = number of Widom insertions to attempt every N steps -* type = atom type for inserted atoms (must be 0 if mol keyword used) +* type = atom type (1-Ntypes or type label) for inserted atoms (must be 0 if mol keyword used) * seed = random # seed (positive integer) * T = temperature of the system (temperature units) * zero or more keyword/value pairs may be appended to args @@ -38,6 +38,9 @@ Examples fix 2 gas widom 1 50000 1 19494 2.0 fix 3 water widom 1000 100 0 29494 300.0 mol h2omol full_energy + labelmap atom 1 Li + fix 2 ion widom 1 50000 Li 19494 2.0 + Description """"""""""" diff --git a/doc/src/group.rst b/doc/src/group.rst index fb1e0fb157..15ab0c9dc8 100644 --- a/doc/src/group.rst +++ b/doc/src/group.rst @@ -20,13 +20,13 @@ Syntax *empty* = no args *region* args = region-ID *type* or *id* or *molecule* - args = list of one or more atom types, atom IDs, or molecule IDs - any entry in list can be a sequence formatted as A:B or A:B:C where + args = list of one or more atom types (1-Ntypes or type label), atom IDs, or molecule IDs + any numeric entry in list can be a sequence formatted as A:B or A:B:C where A = starting index, B = ending index, C = increment between indices, 1 if not specified args = logical value logical = "<" or "<=" or ">" or ">=" or "==" or "!=" - value = an atom type or atom ID or molecule ID (depending on *style*\ ) + value = an atom type (1-Ntypes or type label) or atom ID or molecule ID (depending on *style*\ ) args = logical value1 value2 logical = "<>" value1,value2 = atom types or atom IDs or molecule IDs (depending on *style*\ ) @@ -52,6 +52,7 @@ Examples group edge region regstrip group water type 3 4 + group water type OW HT group sub id 10 25 50 group sub id 10 25 50 500:1000 group sub id 100:10000:10 @@ -119,7 +120,7 @@ three styles can use arguments specified in one of two formats. The first format is a list of values (types or IDs). For example, the second command in the examples above puts all atoms of type 3 or 4 into -the group named *water*\ . Each entry in the list can be a +the group named *water*\ . Each numeric entry in the list can be a colon-separated sequence ``A:B`` or ``A:B:C``, as in two of the examples above. A "sequence" generates a sequence of values (types or IDs), with an optional increment. The first example with ``500:1000`` has the @@ -135,7 +136,8 @@ except ``<>`` take a single argument. The third example above adds all atoms with IDs from 1 to 150 to the group named *sub*\ . The logical ``<>`` means "between" and takes 2 arguments. The fourth example above adds all atoms belonging to molecules with IDs from 50 to 250 (inclusive) to -the group named polyA. +the group named polyA. For the *type* style, type labels are converted into +numeric types before being evaluated. The *variable* style evaluates a variable to determine which atoms to add to the group. It must be an :doc:`atom-style variable ` diff --git a/doc/src/group2ndx.rst b/doc/src/group2ndx.rst index 077f88e3e8..19c472e109 100644 --- a/doc/src/group2ndx.rst +++ b/doc/src/group2ndx.rst @@ -34,32 +34,66 @@ Description Write or read a Gromacs style index file in text format that associates atom IDs with the corresponding group definitions. This index file can be used with in combination with Gromacs analysis tools or to import group -definitions into the :doc:`fix colvars ` input file. It can -also be used to save and restore group definitions for static groups. +definitions into the :doc:`fix colvars ` input file. + +It can also be used to save and restore group definitions for static groups +using the individual atom IDs. This may be important if the original +group definition depends on a region or otherwise on the geometry and thus +cannot be easily recreated. + +Another application would be to import atom groups defined for Gromacs +simulation into LAMMPS. When translating Gromacs topology and geometry +data to LAMMPS. The *group2ndx* command will write group definitions to an index file. -Without specifying any group IDs, all groups will be written to the index -file. When specifying group IDs, only those groups will be written to the -index file. In order to follow the Gromacs conventions, the group *all* -will be renamed to *System* in the index file. +Without specifying any group IDs, all groups will be written to the +index file. When specifying group IDs, only those groups will be +written to the index file. In order to follow the Gromacs conventions, +the group *all* will be renamed to *System* in the index file. -The *ndx2group* command will create of update group definitions from those -stored in an index file. Without specifying any group IDs, all groups except -*System* will be read from the index file and the corresponding groups -recreated. If a group of the same name already exists, it will be completely -reset. When specifying group IDs, those groups, if present, will be read -from the index file and restored. +The *ndx2group* command will create of update group definitions from +those stored in an index file. Without specifying any group IDs, all +groups except *System* will be read from the index file and the +corresponding groups recreated. If a group of the same name already +exists, it will be completely reset. When specifying group IDs, those +groups, if present, will be read from the index file and restored. + +File Format +""""""""""" + +The file format is equivalent and compatible with what is produced by +the `Gromacs make_ndx command `_. +and follows the `Gromacs definition of an ndx file `_ + +Each group definition begins with the group name in square brackets with +blanks, e.g. \[ water \] and is then followed by the list of atom +indices, which may be spread over multiple lines. Here is a small +example file: + +.. code-block:: ini + + [ Oxygen ] + 1 4 7 + [ Hydrogen ] + 2 3 5 6 + 8 9 + [ Water ] + 1 2 3 4 5 6 7 8 9 + +The index file defines 3 groups: Oxygen, Hydrogen, and Water and the +latter happens to be the union of the first two. ---------- Restrictions """""""""""" -This command requires that atoms have atom IDs, since this is the +These commands require that atoms have atom IDs, since this is the information that is written to the index file. -These commands are part of the COLVARS package. They are only -enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +These commands are part of the EXTRA-COMMAND package. They are only +enabled if LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. Related commands """""""""""""""" diff --git a/doc/src/img/howto_charmm_ELJ.png b/doc/src/img/howto_charmm_ELJ.png new file mode 100644 index 0000000000..f55e553ef9 Binary files /dev/null and b/doc/src/img/howto_charmm_ELJ.png differ diff --git a/doc/src/img/howto_charmmfsw_ELJ.png b/doc/src/img/howto_charmmfsw_ELJ.png new file mode 100644 index 0000000000..6c08eb98cf Binary files /dev/null and b/doc/src/img/howto_charmmfsw_ELJ.png differ diff --git a/doc/src/labelmap.rst b/doc/src/labelmap.rst index 70ca9262da..2374116509 100644 --- a/doc/src/labelmap.rst +++ b/doc/src/labelmap.rst @@ -24,6 +24,7 @@ Examples .. code-block:: LAMMPS + labelmap atom 1 c1 2 hc 3 cp 4 nt labelmap atom 3 carbon 4 'c3"' 5 "c1'" 6 "c#" labelmap atom $(label2type(atom,carbon)) C # change type label from 'carbon' to 'C' labelmap clear @@ -43,8 +44,8 @@ The label map can also be defined by the :doc:`read_data ` command when it reads these sections in a data file: Atom Type Labels, Bond Type Labels, etc. See the :doc:`Howto type labels ` doc page for a general discussion of how type -labels can be used. See :ref:`(Gissinger) ` for a discussion -of the type label implementation in LAMMPS and its uses. +labels can be used. See :ref:`(Gissinger) ` for a +discussion of the type label implementation in LAMMPS and its uses. Valid type labels can contain any alphanumeric character, but must not start with a number, a '#', or a '*' character. They can contain other @@ -102,6 +103,6 @@ none ----------- -.. _Typelabel: +.. _Typelabel1: **(Gissinger)** J. R. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. S. Karls, A. Stukowski, W. Im, H. Heinz, A. Kohlmeyer, and E. B. Tadmor, J Phys Chem B, 128, 3282-3297 (2024). diff --git a/doc/src/pair_charmm.rst b/doc/src/pair_charmm.rst index 30b03ad872..15ed40e0ec 100644 --- a/doc/src/pair_charmm.rst +++ b/doc/src/pair_charmm.rst @@ -112,26 +112,22 @@ Description These pair styles compute Lennard Jones (LJ) and Coulombic interactions with additional switching or shifting functions that ramp the energy and/or force smoothly to zero between an inner and outer -cutoff. They are implementations of the widely used CHARMM force -field used in the `CHARMM `_ MD code (and -others). See :ref:`(MacKerell) ` for a description of the -CHARMM force field. +cutoff. They implement the widely used CHARMM force field, see +:doc:`Howto discussion on biomolecular force fields ` for +details. The styles with *charmm* (not *charmmfsw* or *charmmfsh*\ ) in their name are the older, original LAMMPS implementations. They compute the -LJ and Coulombic interactions with an energy switching function (esw, -shown in the formula below as S(r)), which ramps the energy smoothly -to zero between the inner and outer cutoff. This can cause -irregularities in pairwise forces (due to the discontinuous second -derivative of energy at the boundaries of the switching region), which -in some cases can result in detectable artifacts in an MD simulation. +LJ and Coulombic interactions with an energy switching function which +ramps the energy smoothly to zero between the inner and outer cutoff. +This can cause irregularities in pairwise forces (due to the discontinuous +second derivative of energy at the boundaries of the switching region), +which in some cases can result in detectable artifacts in an MD simulation. The newer styles with *charmmfsw* or *charmmfsh* in their name replace the energy switching with force switching (fsw) and force shifting (fsh) functions, for LJ and Coulombic interactions respectively. -These follow the formulas and description given in -:ref:`(Steinbach) ` and :ref:`(Brooks) ` to minimize these -artifacts. + .. note:: @@ -152,26 +148,6 @@ artifacts. the CHARMM force field energies and forces, when using one of these two CHARMM pair styles. -.. math:: - - E = & LJ(r) \qquad \qquad \qquad r < r_{\rm in} \\ - = & S(r) * LJ(r) \qquad \qquad r_{\rm in} < r < r_{\rm out} \\ - = & 0 \qquad \qquad \qquad \qquad r > r_{\rm out} \\ - E = & C(r) \qquad \qquad \qquad r < r_{\rm in} \\ - = & S(r) * C(r) \qquad \qquad r_{\rm in} < r < r_{\rm out} \\ - = & 0 \qquad \qquad \qquad \qquad r > r_{\rm out} \\ - LJ(r) = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] \\ - C(r) = & \frac{C q_i q_j}{ \epsilon r} \\ - S(r) = & \frac{ \left[r_{\rm out}^2 - r^2\right]^2 - \left[r_{\rm out}^2 + 2r^2 - 3{r_{\rm in}^2}\right]} - { \left[r_{\rm out}^2 - {r_{\rm in}}^2\right]^3 } - -where S(r) is the energy switching function mentioned above for the -*charmm* styles. See the :ref:`(Steinbach) ` paper for the -functional forms of the force switching and force shifting functions -used in the *charmmfsw* and *charmmfsh* styles. - When using the *lj/charmm/coul/charmm styles*, both the LJ and Coulombic terms require an inner and outer cutoff. They can be the same for both formulas or different depending on whether 2 or 4 diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index 14cc4851f6..2a011dc2d2 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -2,6 +2,8 @@ .. index:: pair_style coul/cut/gpu .. index:: pair_style coul/cut/kk .. index:: pair_style coul/cut/omp +.. index:: pair_style coul/cut/global +.. index:: pair_style coul/cut/global/omp .. index:: pair_style coul/debye .. index:: pair_style coul/debye/gpu .. index:: pair_style coul/debye/kk @@ -11,8 +13,6 @@ .. index:: pair_style coul/dsf/kk .. index:: pair_style coul/dsf/omp .. index:: pair_style coul/exclude -.. index:: pair_style coul/cut/global -.. index:: pair_style coul/cut/global/omp .. index:: pair_style coul/long .. index:: pair_style coul/long/omp .. index:: pair_style coul/long/kk @@ -33,6 +33,11 @@ pair_style coul/cut command Accelerator Variants: *coul/cut/gpu*, *coul/cut/kk*, *coul/cut/omp* +pair_style coul/cut/global command +================================== + +Accelerator Variants: *coul/cut/omp* + pair_style coul/debye command ============================= @@ -46,11 +51,6 @@ Accelerator Variants: *coul/dsf/gpu*, *coul/dsf/kk*, *coul/dsf/omp* pair_style coul/exclude command =============================== -pair_style coul/cut/global command -================================== - -Accelerator Variants: *coul/cut/omp* - pair_style coul/long command ============================ @@ -79,16 +79,17 @@ pair_style tip4p/long command Accelerator Variants: *tip4p/long/omp* + Syntax """""" .. code-block:: LAMMPS pair_style coul/cut cutoff + pair_style coul/cut/global cutoff pair_style coul/debye kappa cutoff pair_style coul/dsf alpha cutoff pair_style coul/exclude cutoff - pair_style coul/cut/global cutoff pair_style coul/long cutoff pair_style coul/wolf alpha cutoff pair_style coul/streitz cutoff keyword alpha @@ -152,6 +153,11 @@ the 2 atoms, and :math:`\epsilon` is the dielectric constant which can be set by the :doc:`dielectric ` command. The cutoff :math:`r_c` truncates the interaction distance. +Pair style *coul/cut/global* computes the same Coulombic interactions +as style *coul/cut* except that it allows only a single global cutoff +and thus makes it compatible for use in combination with long-range +coulomb styles in :doc:`hybrid pair styles `. + ---------- Style *coul/debye* adds an additional exp() damping factor to the @@ -262,11 +268,6 @@ Streitz-Mintmire parameterization for the material being modeled. ---------- -Pair style *coul/cut/global* computes the same Coulombic interactions -as style *coul/cut* except that it allows only a single global cutoff -and thus makes it compatible for use in combination with long-range -coulomb styles in :doc:`hybrid pair styles `. - Pair style *coul/exclude* computes Coulombic interactions like *coul/cut* but **only** applies them to excluded pairs using a scaling factor of :math:`\gamma - 1.0` with :math:`\gamma` being the factor assigned diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst new file mode 100644 index 0000000000..069c34c018 --- /dev/null +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -0,0 +1,196 @@ +.. index:: pair_style dpd/coul/slater/long +.. index:: pair_style dpd/coul/slater/long/gpu + +pair_style dpd/coul/slater/long command +======================================= + +Accelerator Variants: *dpd/coul/slater/long/gpu* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style dpd/coul/slater/long T cutoff_DPD seed lambda cutoff_coul + +* T = temperature (temperature units) +* cutoff_DPD = global cutoff for DPD interactions (distance units) +* seed = random # seed (positive integer) +* lambda = decay length of the charge (distance units) +* cutoff_coul = global cutoff for Coulombic interactions (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style dpd/coul/slater/long 1.0 2.5 34387 0.25 3.0 + + pair_coeff 1 1 78.0 4.5 # not charged by default + pair_coeff 2 2 78.0 4.5 yes + + +Description +""""""""""" + +.. versionadded:: 27June2024 + +Style *dpd/coul/slater/long* computes a force field for dissipative +particle dynamics (DPD) following the exposition in :ref:`(Groot) +`. It also allows for the use of charged particles in the +model by adding a long-range Coulombic term to the DPD interactions. +The short-range portion of the Coulombics is calculated by this pair +style. The long-range Coulombics are computed by use of the +:doc:`kspace_style ` command, e.g. using the Ewald or +PPPM styles. + +Coulombic forces in mesoscopic models such as DPD employ potentials +without explicit excluded-volume interactions. The goal is to prevent +artificial ionic pair formation by including a charge distribution in +the Coulomb potential, following the formulation in :ref:`(Melchor1) +`. + +.. note:: + + This pair style is effectively the combination of the + :doc:`pair_style dpd ` and :doc:`pair_style + coul/slater/long ` commands, but should be more + efficient (especially on GPUs) than using :doc:`pair_style + hybrid/overlay dpd coul/slater/long `. That is + particularly true for the GPU package version of the pair style since + this version is compatible with computing neighbor lists on the GPU + instead of the CPU as is required for hybrid styles. + +In the charged DPD model, the force on bead I due to bead J is given +as a sum of 4 terms: + +.. math:: + + \vec{f} = & (F^C + F^D + F^R + F^E) \hat{r_{ij}} \\ + F^C = & A w(r) \qquad \qquad \qquad \qquad \qquad r < r_{DPD} \\ + F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v}_{ij}) \qquad \qquad r < r_{DPD} \\ + F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \qquad \qquad \qquad r < r_{DPD} \\ + w(r) = & 1 - \frac{r}{r_{DPD}} \\ + F^E = & \frac{C q_iq_j}{\epsilon r^2} \left( 1- exp\left( \frac{2r_{ij}}{\lambda} \right) \left( 1 + \frac{2r_{ij}}{\lambda} \left( 1 + \frac{r_{ij}}{\lambda} \right)\right) \right) + +where :math:`F^C` is a conservative force, :math:`F^D` is a +dissipative force, :math:`F^R` is a random force, and :math:`F^E` is +an electrostatic force. :math:`\hat{r_{ij}}` is a unit vector in the +direction :math:`r_i - r_j`, :math:`\vec{v}_{ij}` is the vector +difference in velocities of the two atoms :math:`\vec{v}_i - +\vec{v}_j`, :math:`\alpha` is a Gaussian random number with zero mean +and unit variance, *dt* is the timestep size, and :math:`w(r)` is a +weighting factor that varies between 0 and 1. + +:math:`\sigma` is set equal to :math:`\sqrt{2 k_B T \gamma}`, where +:math:`k_B` is the Boltzmann constant and *T* is the temperature +parameter in the pair_style command. + +:math:`r_{DPD}` is the pairwise cutoff for the first 3 DPD terms in +the formula as specified by *cutoff_DPD*. For the :math:`F^E` term, +pairwise interactions within the specified *cutoff_coul* distance are +computed directly; interactions beyond that distance are computed in +reciprocal space. *C* is the same Coulomb conversion factor used in +the Coulombic formulas described on the :doc:`pair_coul ` +doc page. + +The following parameters must be defined for each pair of atoms 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: + +* A (force units) +* :math:`\gamma` (force/velocity units) +* is_charged (optional boolean, default = no) + +The *is_charged* parameter is optional and can be specified as *yes* or +*no*. *Yes* should be used for interactions between two types of +charged particles. *No* is the default and should be used for +interactions between two types of particles when one or both are +uncharged. + +---------- + +.. include:: accel_styles.rst + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +This pair style does not support mixing. Thus, coefficients for all +I,J pairs must be specified explicitly. + +This pair style does not support the :doc:`pair_modify ` +shift option for the energy of the pair interaction. + +The :doc:`pair_modify ` table option is not relevant +for this pair style. + +This pair style does not support the :doc:`pair_modify ` +tail option for adding long-range tail corrections to energy and +pressure. + +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. Note that the +user-specified random number seed is stored in the restart file, so +when a simulation is restarted, each processor will re-initialize its +random number generator the same way it did initially. This means the +random forces will be random, but will not be the same as they would +have been if the original simulation had continued past the restart +time. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +This style is part of the DPD-BASIC package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +The default frequency for rebuilding neighbor lists is every 10 steps +(see the :doc:`neigh_modify ` command). This may be too +infrequent since particles move rapidly and can overlap by large +amounts. If this setting yields a non-zero number of "dangerous" +reneighborings (printed at the end of a simulation), you should +experiment with forcing reneighboring more often and see if system +energies/trajectories change. + +This pair style requires use of the :doc:`comm_modify vel yes +` command so that velocities are stored by ghost atoms. + +This pair style also requires use of a long-range solvers from the +KSPACE package. + +This pair style will not restart exactly when using the +:doc:`read_restart ` command, though they should provide +statistically similar results. This is because the forces they compute +depend on atom velocities. See the :doc:`read_restart ` +command for more details. + +Related commands +"""""""""""""""" + +:doc:`pair_style dpd `, :doc:`pair_style coul/slater/long `, + +Default +""""""" + +For the pair_coeff command, the default is is_charged = no. + +---------- + +.. _Groot5: + +**(Groot)** Groot and Warren, J Chem Phys, 107, 4423-35 (1997). + +.. _Melchor1: + +**(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). diff --git a/doc/src/pair_hybrid.rst b/doc/src/pair_hybrid.rst index a33991e43e..634717f8a8 100644 --- a/doc/src/pair_hybrid.rst +++ b/doc/src/pair_hybrid.rst @@ -1,28 +1,41 @@ .. index:: pair_style hybrid .. index:: pair_style hybrid/kk +.. index:: pair_style hybrid/omp +.. index:: pair_style hybrid/molecular +.. index:: pair_style hybrid/molecular/omp .. index:: pair_style hybrid/overlay +.. index:: pair_style hybrid/overlay/omp .. index:: pair_style hybrid/overlay/kk .. index:: pair_style hybrid/scaled +.. index:: pair_style hybrid/scaled/omp pair_style hybrid command ========================= -Accelerator Variants: *hybrid/kk* +Accelerator Variants: *hybrid/kk*, *hybrid/omp* + +pair_style hybrid/molecular command +=================================== + +Accelerator Variant: *hybrid/molecular/omp* pair_style hybrid/overlay command ================================= -Accelerator Variants: *hybrid/overlay/kk* +Accelerator Variants: *hybrid/overlay/kk*, *hybrid/overlay/omp* pair_style hybrid/scaled command ================================== +Accelerator Variant: *hybrid/scaled/omp* + Syntax """""" .. code-block:: LAMMPS pair_style hybrid style1 args style2 args ... + pair_style hybrid/molecular factor1 style1 args factor2 style 2 args pair_style hybrid/overlay style1 args style2 args ... pair_style hybrid/scaled factor1 style1 args factor2 style 2 args ... @@ -47,6 +60,10 @@ Examples pair_coeff * * tersoff Si.tersoff Si pair_coeff * * sw Si.sw Si + pair_style hybrid/molecular lj/cut 2.5 lj/cut 2.5 + pair_coeff * * lj/cut 1 1.0 1.0 + pair_coeff * * lj/cut 2 1.5 1.0 + variable one equal ramp(1.0,0.0) variable two equal 1.0-v_one pair_style hybrid/scaled v_one lj/cut 2.5 v_two morse 2.5 @@ -56,17 +73,26 @@ Examples Description """"""""""" -The *hybrid*, *hybrid/overlay*, and *hybrid/scaled* styles enable the -use of multiple pair styles in one simulation. With the *hybrid* style, -exactly one pair style is assigned to each pair of atom types. With the -*hybrid/overlay* and *hybrid/scaled* styles, one or more pair styles can -be assigned to each pair of atom types. The assignment of pair styles -to type pairs is made via the :doc:`pair_coeff ` command. -The major difference between the *hybrid/overlay* and *hybrid/scaled* -styles is that the *hybrid/scaled* adds a scale factor for each -sub-style contribution to forces, energies and stresses. Because of the -added complexity, the *hybrid/scaled* style has more overhead and thus -may be slower than *hybrid/overlay*. +The *hybrid*, *hybrid/overlay*, *hybrid/molecular*, and *hybrid/scaled* +styles enable the use of multiple pair styles in one simulation. With +the *hybrid* style, exactly one pair style is assigned to each pair of +atom types. With the *hybrid/overlay* and *hybrid/scaled* styles, one +or more pair styles can be assigned to each pair of atom types. With +the hybrid/molecular style, pair styles are assigned to either intra- +or inter-molecular interactions. + +The assignment of pair styles to type pairs is made via the +:doc:`pair_coeff ` command. The major difference between +the *hybrid/overlay* and *hybrid/scaled* styles is that the +*hybrid/scaled* adds a scale factor for each sub-style contribution to +forces, energies and stresses. Because of the added complexity, the +*hybrid/scaled* style has more overhead and thus may be slower than +*hybrid/overlay*. + +The *hybrid/molecular* pair style accepts *only* two sub-styles: the +first is assigned to intra-molecular interactions (i.e. both atoms +have the same molecule ID), the second to inter-molecular interactions +(i.e. interacting atoms have different molecule IDs). Here are two examples of hybrid simulations. The *hybrid* style could be used for a simulation of a metal droplet on a LJ surface. The metal @@ -476,6 +502,8 @@ the same or else LAMMPS will generate an error. Pair style *hybrid/scaled* currently only works for non-accelerated pair styles and pair styles from the OPT package. +Pair style *hybrid/molecular* is not compatible with manybody potentials. + When using pair styles from the GPU package they must not be listed multiple times. LAMMPS will detect this and abort. diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst index dab1c2a230..6d78bc531b 100644 --- a/doc/src/pair_oxdna.rst +++ b/doc/src/pair_oxdna.rst @@ -37,18 +37,19 @@ Syntax *oxdna/stk* args = seq T xi kappa 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 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) - T = temperature (oxDNA units, 0.1 = 300 K) - xi = 1.3448 (temperature-independent coefficient in stacking strength) - kappa = 2.6568 (coefficient of linear temperature dependence in stacking strength) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) + xi = 1.3448 (LJ units) or 8.01727944817084 (real units), temperature-independent coefficient in stacking strength + kappa = 2.6568 (LJ units) or 0.005279604 (real units), coefficient of linear temperature dependence in stacking strength *oxdna/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) - eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs) + eps = 1.077 (LJ units) or 6.42073911784652 (real units), average hydrogen bonding strength between A-T and C-G Watson-Crick base pairs, 0 between all other pairs Examples """""""" .. code-block:: LAMMPS + # LJ units pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 pair_coeff * * oxdna/stk seqdep 0.1 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 @@ -58,55 +59,105 @@ Examples 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 + pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk + pair_coeff * * oxdna/excv oxdna_lj.cgdna + pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna_lj.cgdna + pair_coeff * * oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff 1 4 oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff 2 3 oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff * * oxdna/xstk oxdna_lj.cgdna + pair_coeff * * oxdna/coaxstk oxdna_lj.cgdna + + # Real units + pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk + pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 + pair_coeff * * oxdna/stk seqdep 300.0 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 + pair_coeff * * oxdna/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff 1 4 oxdna/hbond seqdep 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff 2 3 oxdna/hbond seqdep 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0.0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 + pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 -0.65 2.0 -0.65 + + pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk + pair_coeff * * oxdna/excv oxdna_real.cgdna + pair_coeff * * oxdna/stk seqav 300.0 8.01727944817084 0.005279604 oxdna_real.cgdna + pair_coeff * * oxdna/hbond seqav oxdna_real.cgdna + pair_coeff 1 4 oxdna/hbond seqav oxdna_real.cgdna + pair_coeff 2 3 oxdna/hbond seqav oxdna_real.cgdna + pair_coeff * * oxdna/xstk oxdna_real.cgdna + pair_coeff * * oxdna/coaxstk oxdna_real.cgdna + +.. note:: + + The coefficients in the above examples are provided in forms + compatible with both *units lj* and *units real* (see documentation + of :doc:`units `). These can also be read from a potential + file with correct unit style by specifying the name of the + file. Several potential files for each unit style are included in the + ``potentials`` directory of the LAMMPS distribution. + Description """"""""""" -The *oxdna* pair styles compute the pairwise-additive parts of the oxDNA force field -for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the -excluded volume interaction *oxdna/excv*, the stacking *oxdna/stk*, cross-stacking *oxdna/xstk* -and coaxial stacking interaction *oxdna/coaxstk* as well -as the hydrogen-bonding interaction *oxdna/hbond* between complementary pairs of nucleotides on -opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths -are supported :ref:`(Sulc) `. Quasi-unique base-pairing between nucleotides can be achieved by using -more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. -This prevents the hybridization of in principle complementary bases within Ntypes/4 bases -up and down along the backbone. +The *oxdna* pair styles compute the pairwise-additive parts of the oxDNA +force field for coarse-grained modelling of DNA. The effective +interaction between the nucleotides consists of potentials for the +excluded volume interaction *oxdna/excv*, the stacking *oxdna/stk*, +cross-stacking *oxdna/xstk* and coaxial stacking interaction +*oxdna/coaxstk* as well as the hydrogen-bonding interaction +*oxdna/hbond* between complementary pairs of nucleotides on opposite +strands. Average sequence or sequence-dependent stacking and +base-pairing strengths are supported :ref:`(Sulc) `. Quasi-unique +base-pairing between nucleotides can be achieved by using more +complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, +13-16 and 14-15, etc. This prevents the hybridization of in principle +complementary bases within Ntypes/4 bases up and down along the +backbone. -The exact functional form of the pair styles is rather complex. -The individual potentials consist of products of modulation factors, -which themselves are constructed from a number of more basic potentials -(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. -We refer to :ref:`(Ouldridge-DPhil) ` and :ref:`(Ouldridge) ` -for a detailed description of the oxDNA force field. +The exact functional form of the pair styles is rather complex. The +individual potentials consist of products of modulation factors, which +themselves are constructed from a number of more basic potentials +(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic +smoothing and modulation terms. We refer to :ref:`(Ouldridge-DPhil) +` and :ref:`(Ouldridge) ` for a detailed +description of the oxDNA force field. .. note:: - These pair styles have to be used together with the related oxDNA bond style - *oxdna/fene* for the connectivity of the phosphate backbone (see also documentation of - :doc:`bond_style oxdna/fene `). Most of the coefficients - in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxdna/stk* (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 in the above example) - and the first coefficient after *oxdna/hbond* (seq=seqdep in the above example). - When using a Langevin thermostat, e.g. through :doc:`fix langevin ` - or :doc:`fix nve/dotc/langevin ` - the temperature coefficients have to be matched to the one used in the fix. + These pair styles have to be used together with the related oxDNA + bond style *oxdna/fene* for the connectivity of the phosphate + backbone (see also documentation of :doc:`bond_style oxdna/fene + `). Most of the coefficients in the above example have to + be kept fixed and cannot be changed without reparameterizing the + entire model. Exceptions are the first four coefficients after + *oxdna/stk* (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 and + corresponding *real unit* equivalents in the above examples) and the + first coefficient after *oxdna/hbond* (seq=seqdep in the above + example). When using a Langevin thermostat, e.g. through :doc:`fix + langevin ` or :doc:`fix nve/dotc/langevin + ` the temperature coefficients have to be + matched to the one used in the fix. .. note:: - These pair styles have to be used with the *atom_style hybrid bond ellipsoid oxdna* - (see documentation of :doc:`atom_style `). The *atom_style oxdna* - stores the 3'-to-5' polarity of the nucleotide strand, which is set through - 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. + These pair styles have to be used with the *atom_style hybrid bond + ellipsoid oxdna* (see documentation of :doc:`atom_style + `). The *atom_style oxdna* stores the 3'-to-5' polarity + of the nucleotide strand, which is set through 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. -Example input and data files for DNA duplexes can be found in examples/PACKAGES/cgdna/examples/oxDNA/ and /oxDNA2/. -A simple python setup tool which creates single straight or helical DNA strands, -DNA duplexes or arrays of DNA duplexes can be found in examples/PACKAGES/cgdna/util/. +Example input and data files for DNA duplexes can be found in +``examples/PACKAGES/cgdna/examples/oxDNA/`` and ``.../oxDNA2/``. A +simple python setup tool which creates single straight or helical DNA +strands, DNA duplexes or arrays of DNA duplexes can be found in +``examples/PACKAGES/cgdna/util/``. Please cite :ref:`(Henrich) ` in any publication that uses -this implementation. An updated documentation that contains general information -on the model, its implementation and performance as well as the structure of -the data and input file can be found `here `_. +this implementation. An updated documentation that contains general +information on the model, its implementation and performance as well as +the structure of the data and input file can be found `here +`_. Please cite also the relevant oxDNA publications :ref:`(Ouldridge) `, @@ -115,6 +166,57 @@ and :ref:`(Sulc) `. ---------- +Potential file reading +"""""""""""""""""""""" + +For each pair style above the first non-modifiable argument can be a +filename, and if it is, no further arguments should be +supplied. Therefore the following command: + +.. code-block:: LAMMPS + + pair_coeff 1 4 oxdna/hbond seqav oxdna_lj.cgdna + +will be interpreted as a request to read the corresponding hydrogen +bonding potential parameters from the file with the given name. The file +can define multiple potential parameters for both bonded and pair +interactions, but for the example pair interaction above there must +exist in the file a line of the form: + +.. code-block:: LAMMPS + + 1 4 hbond + +If potential customization is required, the potential file reading can +be mixed with the manual specification of the potential parameters. For +example, the following command: + +.. code-block:: LAMMPS + + pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk + pair_coeff * * oxdna/excv oxdna_lj.cgdna + 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 oxdna_lj.cgdna + pair_coeff 1 4 oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff 2 3 oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff * * oxdna/xstk oxdna_lj.cgdna + 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 + +will read the stacking and coaxial stacking potential parameters from +the manual specification and all others from the potential file +*oxdna_lj.cgdna*. + +There are sample potential files for each unit style in the +``potentials`` directory of the LAMMPS distribution. The potential file +unit system must align with the units defined via the :doc:`units +` command. For conversion between different *LJ* and *real* unit +systems for oxDNA, the python tool *lj2real.py* located in the +``examples/PACKAGES/cgdna/util/`` directory can be used. This tool +assumes similar file structure to the examples found in +``examples/PACKAGES/cgdna/examples/``. + +---------- + Restrictions """""""""""" diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst index 5cac7d8f77..c91f991a71 100644 --- a/doc/src/pair_oxdna2.rst +++ b/doc/src/pair_oxdna2.rst @@ -41,14 +41,14 @@ Syntax *oxdna2/stk* args = seq T xi kappa 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 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) - T = temperature (oxDNA units, 0.1 = 300 K) - xi = 1.3523 (temperature-independent coefficient in stacking strength) - kappa = 2.6717 (coefficient of linear temperature dependence in stacking strength) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) + xi = 1.3523 (LJ units) or 8.06199211612242 (real units), temperature-independent coefficient in stacking strength + kappa = 2.6717 (LJ units) or 0.005309213 (real units), coefficient of linear temperature dependence in stacking strength *oxdna2/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) - eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs) + eps = 1.0678 (LJ units) or 6.36589157849259 (real units), average hydrogen bonding strength between A-T and C-G Watson-Crick base pairs, 0 between all other pairs *oxdna2/dh* args = T rhos qeff - T = temperature (oxDNA units, 0.1 = 300 K) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) rhos = salt concentration (mole per litre) qeff = 0.815 (effective charge in elementary charges) @@ -57,6 +57,7 @@ Examples .. code-block:: LAMMPS + # LJ units pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 pair_coeff * * oxdna2/stk seqdep 0.1 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 @@ -67,61 +68,169 @@ Examples pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 0.5 0.815 + pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh + pair_coeff * * oxdna2/excv oxdna2_lj.cgdna + pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2_lj.cgdna + pair_coeff * * oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff * * oxdna2/xstk oxdna2_lj.cgdna + pair_coeff * * oxdna2/coaxstk oxdna2_lj.cgdna + pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2_lj.cgdna + + # Real units + pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh + pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 + pair_coeff * * oxdna2/stk seqdep 300.0 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 + pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0.0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 + pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 40.0 3.116592653589793 + pair_coeff * * oxdna2/dh 300.0 0.5 0.815 + + pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh + pair_coeff * * oxdna2/excv oxdna2_real.cgdna + pair_coeff * * oxdna2/stk seqdep 300.0 8.06199211612242 0.005309213 oxdna2_real.cgdna + pair_coeff * * oxdna2/hbond seqdep oxdna2_real.cgdna + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2_real.cgdna + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2_real.cgdna + pair_coeff * * oxdna2/xstk oxdna2_real.cgdna + pair_coeff * * oxdna2/coaxstk oxdna2_real.cgdna + pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2_real.cgdna + +.. note:: + + The coefficients in the above examples are provided in forms + compatible with both *units lj* and *units real* (see documentation + of :doc:`units `). These can also be read from a potential + file with correct unit style by specifying the name of the + file. Several potential files for each unit style are included in the + ``potentials`` directory of the LAMMPS distribution. + Description """"""""""" -The *oxdna2* pair styles compute the pairwise-additive parts of the oxDNA force field -for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the -excluded volume interaction *oxdna2/excv*, the stacking *oxdna2/stk*, cross-stacking *oxdna2/xstk* -and coaxial stacking interaction *oxdna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxdna2/dh* -as well as the hydrogen-bonding interaction *oxdna2/hbond* between complementary pairs of nucleotides on -opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths -are supported :ref:`(Sulc) `. Quasi-unique base-pairing between nucleotides can be achieved by using -more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. -This prevents the hybridization of in principle complementary bases within Ntypes/4 bases +The *oxdna2* pair styles compute the pairwise-additive parts of the +oxDNA force field for coarse-grained modelling of DNA. The effective +interaction between the nucleotides consists of potentials for the +excluded volume interaction *oxdna2/excv*, the stacking *oxdna2/stk*, +cross-stacking *oxdna2/xstk* and coaxial stacking interaction +*oxdna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxdna2/dh* as +well as the hydrogen-bonding interaction *oxdna2/hbond* between +complementary pairs of nucleotides on opposite strands. Average sequence +or sequence-dependent stacking and base-pairing strengths are supported +:ref:`(Sulc) `. Quasi-unique base-pairing between nucleotides can +be achieved by using more complementary pairs of atom types like 5-8 and +6-7, 9-12 and 10-11, 13-16 and 14-15, etc. This prevents the +hybridization of in principle complementary bases within Ntypes/4 bases up and down along the backbone. -The exact functional form of the pair styles is rather complex. -The individual potentials consist of products of modulation factors, -which themselves are constructed from a number of more basic potentials -(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. -We refer to :ref:`(Snodin) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` -and :ref:`(Ouldridge) ` for a detailed description of the oxDNA2 force field. +The exact functional form of the pair styles is rather complex. The +individual potentials consist of products of modulation factors, which +themselves are constructed from a number of more basic potentials +(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic +smoothing and modulation terms. We refer to :ref:`(Snodin) ` +and the original oxDNA publications :ref:`(Ouldridge-DPhil) +` and :ref:`(Ouldridge) ` for a detailed +description of the oxDNA2 force field. .. note:: - These pair styles have to be used together with the related oxDNA2 bond style - *oxdna2/fene* for the connectivity of the phosphate backbone (see also documentation of - :doc:`bond_style oxdna2/fene `). Most of the coefficients - in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 in the above example), - the first coefficient after *oxdna2/hbond* (seq=seqdep in the above example) and the three coefficients - after *oxdna2/dh* (T=0.1, rhos=0.5, qeff=0.815 in the above example). When using a Langevin thermostat - e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` - the temperature coefficients have to be matched to the one used in the fix. + These pair styles have to be used together with the related oxDNA2 + bond style *oxdna2/fene* for the connectivity of the phosphate + backbone (see also documentation of :doc:`bond_style oxdna2/fene + `). Most of the coefficients in the above example have to + be kept fixed and cannot be changed without reparameterizing the + entire model. Exceptions are the first four coefficients after + *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 and + corresponding *real unit* equivalents in the above examples). the + first coefficient after *oxdna2/hbond* (seq=seqdep in the above + example) and the three coefficients after *oxdna2/dh* (T=0.1, + rhos=0.5, qeff=0.815 in the above example). When using a Langevin + thermostat e.g. through :doc:`fix langevin ` or + :doc:`fix nve/dotc/langevin ` the temperature + coefficients have to be matched to the one used in the fix. .. note:: - These pair styles have to be used with the *atom_style hybrid bond ellipsoid oxdna* - (see documentation of :doc:`atom_style `). The *atom_style oxdna* - stores the 3'-to-5' polarity of the nucleotide strand, which is set through - 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. + These pair styles have to be used with the *atom_style hybrid bond + ellipsoid oxdna* (see documentation of :doc:`atom_style + `). The *atom_style oxdna* stores the 3'-to-5' polarity + of the nucleotide strand, which is set through 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. -Example input and data files for DNA duplexes can be found in examples/PACKAGES/cgdna/examples/oxDNA/ and /oxDNA2/. -A simple python setup tool which creates single straight or helical DNA strands, -DNA duplexes or arrays of DNA duplexes can be found in examples/PACKAGES/cgdna/util/. +Example input and data files for DNA duplexes can be found in +``examples/PACKAGES/cgdna/examples/oxDNA/`` and ``.../oxDNA2/``. A +simple python setup tool which creates single straight or helical DNA +strands, DNA duplexes or arrays of DNA duplexes can be found in +``examples/PACKAGES/cgdna/util/``. Please cite :ref:`(Henrich) ` in any publication that uses -this implementation. An updated documentation that contains general information -on the model, its implementation and performance as well as the structure of -the data and input file can be found `here `_. +this implementation. An updated documentation that contains general +information on the model, its implementation and performance as well as +the structure of the data and input file can be found `here +`_. Please cite also the relevant oxDNA2 publications :ref:`(Snodin) ` and :ref:`(Sulc) `. ---------- +Potential file reading +"""""""""""""""""""""" + +For each pair style above the first non-modifiable argument can be a +filename (with exception of Debye-Hueckel, for which the effective +charge argument can be a filename), and if it is, no further arguments +should be supplied. Therefore the following command: + +.. code-block:: LAMMPS + + pair_coeff 1 4 oxdna2/hbond seqdep oxdna_real.cgdna + +will be interpreted as a request to read the corresponding hydrogen +bonding potential parameters from the file with the given name. The +file can define multiple potential parameters for both bonded and pair +interactions, but for the example pair interaction above there must +exist in the file a line of the form: + +.. code-block:: LAMMPS + + 1 4 hbond + +If potential customization is required, the potential file reading can +be mixed with the manual specification of the potential parameters. For +example, the following command: + +.. code-block:: LAMMPS + + pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh + pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 + pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2_lj.cgdna + pair_coeff * * oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff * * oxdna2/xstk oxdna2_lj.cgdna + pair_coeff * * oxdna2/coaxstk oxdna2_lj.cgdna + pair_coeff * * oxdna2/dh 0.1 0.5 0.815 + +will read the excluded volume and Debye-Hueckel effective charge *qeff* +parameters from the manual specification and all others from the +potential file *oxdna2_lj.cgdna*. + +There are sample potential files for each unit style in the ``potentials`` +directory of the LAMMPS distribution. The potential file unit system +must align with the units defined via the :doc:`units ` +command. For conversion between different *LJ* and *real* unit systems +for oxDNA, the python tool *lj2real.py* located in the +``examples/PACKAGES/cgdna/util/`` directory can be used. This tool assumes +similar file structure to the examples found in +``examples/PACKAGES/cgdna/examples/``. + +---------- + Restrictions """""""""""" diff --git a/doc/src/pair_oxrna2.rst b/doc/src/pair_oxrna2.rst index 7b8220740c..6fd99bc33d 100644 --- a/doc/src/pair_oxrna2.rst +++ b/doc/src/pair_oxrna2.rst @@ -41,14 +41,14 @@ Syntax *oxrna2/stk* args = seq T xi kappa 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 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) - T = temperature (oxDNA units, 0.1 = 300 K) - xi = 1.40206 (temperature-independent coefficient in stacking strength) - kappa = 2.77 (coefficient of linear temperature dependence in stacking strength) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) + xi = 1.40206 (LJ units) or 8.35864576375849 (real units), temperature-independent coefficient in stacking strength + kappa = 2.77 (LJ units) or 0.005504556 (real units), coefficient of linear temperature dependence in stacking strength *oxrna2/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) - eps = 0.870439 (between base pairs A-T, C-G and G-T) or 0 (all other pairs) + eps = 0.870439 (LJ units) or 5.18928666388042 (real units), average hydrogen bonding strength between A-U and C-G Watson-Crick and G-U wobble base pairs, 0 between all other pairs *oxrna2/dh* args = T rhos qeff - T = temperature (oxDNA units, 0.1 = 300 K) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) rhos = salt concentration (mole per litre) qeff = 1.02455 (effective charge in elementary charges) @@ -57,6 +57,7 @@ Examples .. code-block:: LAMMPS + # LJ units 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 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 @@ -68,58 +69,168 @@ Examples 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 0.1 0.5 1.02455 + pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + pair_coeff * * oxrna2/excv oxrna2_lj.cgdna + pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2_lj.cgdna + pair_coeff * * oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff * * oxrna2/xstk oxrna2_lj.cgdna + pair_coeff * * oxrna2/coaxstk oxrna2_lj.cgdna + pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2_lj.cgdna + + # Real units + pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + pair_coeff * * oxrna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 + pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 + pair_coeff * * oxrna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 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 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 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 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 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 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff * * oxrna2/xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 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 6.57330882442206 4.259 5.1108 3.57756 4.94044 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 300.0 0.5 1.02455 + + pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + pair_coeff * * oxrna2/excv oxrna2_real.cgdna + pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2_real.cgdna + pair_coeff * * oxrna2/hbond seqdep oxrna2_real.cgdna + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_real.cgdna + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_real.cgdna + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_real.cgdna + pair_coeff * * oxrna2/xstk oxrna2_real.cgdna + pair_coeff * * oxrna2/coaxstk oxrna2_real.cgdna + pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2_real.cgdna + +.. note:: + + The coefficients in the above examples are provided in forms + compatible with both *units lj* and *units real* (see documentation + of :doc:`units `). These can also be read from a potential + file with correct unit style by specifying the name of the + file. Several potential files for each unit style are included in the + ``potentials`` directory of the LAMMPS distribution. + Description """"""""""" -The *oxrna2* pair styles compute the pairwise-additive parts of the oxDNA force field -for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the -excluded volume interaction *oxrna2/excv*, the stacking *oxrna2/stk*, cross-stacking *oxrna2/xstk* -and coaxial stacking interaction *oxrna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxrna2/dh* -as well as the hydrogen-bonding interaction *oxrna2/hbond* between complementary pairs of nucleotides on -opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths -are supported :ref:`(Sulc2) `. Quasi-unique base-pairing between nucleotides can be achieved by using -more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. -This prevents the hybridization of in principle complementary bases within Ntypes/4 bases +The *oxrna2* pair styles compute the pairwise-additive parts of the +oxDNA force field for coarse-grained modelling of RNA. The effective +interaction between the nucleotides consists of potentials for the +excluded volume interaction *oxrna2/excv*, the stacking *oxrna2/stk*, +cross-stacking *oxrna2/xstk* and coaxial stacking interaction +*oxrna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxrna2/dh* as +well as the hydrogen-bonding interaction *oxrna2/hbond* between +complementary pairs of nucleotides on opposite strands. Average sequence +or sequence-dependent stacking and base-pairing strengths are supported +:ref:`(Sulc2) `. Quasi-unique base-pairing between nucleotides +can be achieved by using more complementary pairs of atom types like 5-8 +and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. This prevents the +hybridization of in principle complementary bases within Ntypes/4 bases up and down along the backbone. -The exact functional form of the pair styles is rather complex. -The individual potentials consist of products of modulation factors, -which themselves are constructed from a number of more basic potentials -(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. -We refer to :ref:`(Sulc1) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` -and :ref:`(Ouldridge) ` for a detailed description of the oxRNA2 force field. +The exact functional form of the pair styles is rather complex. The +individual potentials consist of products of modulation factors, which +themselves are constructed from a number of more basic potentials +(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic +smoothing and modulation terms. We refer to :ref:`(Sulc1) ` and +the original oxDNA publications :ref:`(Ouldridge-DPhil) +` and :ref:`(Ouldridge) ` for a detailed +description of the oxRNA2 force field. .. note:: - These pair styles have to be used together with the related oxDNA2 bond style - *oxrna2/fene* for the connectivity of the phosphate backbone (see also documentation of - :doc:`bond_style oxrna2/fene `). Most of the coefficients - in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxrna2/stk* (seq=seqdep, T=0.1, xi=1.40206 and kappa=2.77 in the above example), - the first coefficient after *oxrna2/hbond* (seq=seqdep in the above example) and the three coefficients - after *oxrna2/dh* (T=0.1, rhos=0.5, qeff=1.02455 in the above example). When using a Langevin thermostat - e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` - the temperature coefficients have to be matched to the one used in the fix. + These pair styles have to be used together with the related oxDNA2 + bond style *oxrna2/fene* for the connectivity of the phosphate + backbone (see also documentation of :doc:`bond_style oxrna2/fene + `). Most of the coefficients in the above example have to + be kept fixed and cannot be changed without reparameterizing the + entire model. Exceptions are the first four coefficients after + *oxrna2/stk* (seq=seqdep, T=0.1, xi=1.40206 and kappa=2.77 and + corresponding *real unit* equivalents in the above examples), the + first coefficient after *oxrna2/hbond* (seq=seqdep in the above + example) and the three coefficients after *oxrna2/dh* (T=0.1, + rhos=0.5, qeff=1.02455 in the above example). When using a Langevin + thermostat e.g. through :doc:`fix langevin ` or + :doc:`fix nve/dotc/langevin ` the temperature + coefficients have to be matched to the one used in the fix. .. note:: - These pair styles have to be used with the *atom_style hybrid bond ellipsoid oxdna* - (see documentation of :doc:`atom_style `). The *atom_style oxdna* - stores the 3'-to-5' polarity of the nucleotide strand, which is set through - 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. + These pair styles have to be used with the *atom_style hybrid bond + ellipsoid oxdna* (see documentation of :doc:`atom_style + `). The *atom_style oxdna* stores the 3'-to-5' polarity + of the nucleotide strand, which is set through 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. -Example input and data files for DNA duplexes can be found in examples/PACKAGES/cgdna/examples/oxDNA/ and /oxDNA2/. -A simple python setup tool which creates single straight or helical DNA strands, -DNA duplexes or arrays of DNA duplexes can be found in examples/PACKAGES/cgdna/util/. +Example input and data files for DNA duplexes can be found in +``examples/PACKAGES/cgdna/examples/oxDNA/`` and ``.../oxDNA2/``. A simple python +setup tool which creates single straight or helical DNA strands, DNA +duplexes or arrays of DNA duplexes can be found in +``examples/PACKAGES/cgdna/util/``. Please cite :ref:`(Henrich) ` in any publication that uses -this implementation. The article contains general information -on the model, its implementation and performance as well as the structure of -the data and input file. The preprint version of the article can be found -`here `_. -Please cite also the relevant oxRNA2 publications -:ref:`(Sulc1) ` and :ref:`(Sulc2) `. +this implementation. The article contains general information on the +model, its implementation and performance as well as the structure of +the data and input file. The preprint version of the article can be +found `here `_. Please cite also the relevant oxRNA2 +publications :ref:`(Sulc1) ` and :ref:`(Sulc2) `. + +---------- + +Potential file reading +"""""""""""""""""""""" + +For each pair style above the first non-modifiable argument can be a +filename (with exception of Debye-Hueckel, for which the effective +charge argument can be a filename), and if it is, no further arguments +should be supplied. Therefore the following command: + +.. code-block:: LAMMPS + + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_lj.cgdna + +will be interpreted as a request to read the corresponding hydrogen +bonding potential parameters from the file with the given name. The +file can define multiple potential parameters for both bonded and pair +interactions, but for the example pair interaction above there must +exist in the file a line of the form: + +.. code-block:: LAMMPS + + 3 4 hbond + +If potential customization is required, the potential file reading can +be mixed with the manual specification of the potential parameters. For +example, the following command: + +.. code-block:: LAMMPS + + 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 0.1 1.40206 2.77 oxrna2_lj.cgdna + pair_coeff * * oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff * * oxrna2/xstk oxrna2_lj.cgdna + pair_coeff * * oxrna2/coaxstk oxrna2_lj.cgdna + pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 + +will read the excluded volume and Debye-Hueckel effective charge *qeff* +parameters from the manual specification and all others from the +potential file *oxrna2_lj.cgdna*. + +There are sample potential files for each unit style in the +``potentials`` directory of the LAMMPS distribution. The potential file +unit system must align with the units defined via the :doc:`units +` command. For conversion between different *LJ* and *real* unit +systems for oxDNA, the python tool *lj2real.py* located in the +``examples/PACKAGES/cgdna/util/`` directory can be used. This tool +assumes similar file structure to the examples found in +``examples/PACKAGES/cgdna/examples/``. ---------- diff --git a/doc/src/pair_pod.rst b/doc/src/pair_pod.rst index cb4edcb9e9..0c7f188b3f 100644 --- a/doc/src/pair_pod.rst +++ b/doc/src/pair_pod.rst @@ -1,8 +1,11 @@ .. index:: pair_style pod +.. index:: pair_style pod/kk pair_style pod command ======================== +Accelerator Variants: *pod/kk* + Syntax """""" @@ -24,29 +27,33 @@ Description .. versionadded:: 22Dec2022 Pair style *pod* defines the proper orthogonal descriptor (POD) -potential :ref:`(Nguyen) `. The mathematical definition of -the POD potential is described from :doc:`fitpod `, which is -used to fit the POD potential to *ab initio* energy and force data. +potential :ref:`(Nguyen and Rohskopf) `, +:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, +and :ref:`(Nguyen and Sema) `. The :doc:`fitpod +` is used to fit the POD potential. Only a single pair_coeff command is used with the *pod* style which -specifies a POD parameter file followed by a coefficient file. +specifies a POD parameter file followed by a coefficient file, a +projection matrix file, and a centroid file. -The coefficient file (``Ta_coefficients.pod``) contains coefficients for the -POD potential. The top of the coefficient file can contain any number of -blank and comment lines (start with #), but follows a strict format -after that. The first non-blank non-comment line must contain: +The POD parameter file (``Ta_param.pod``) can contain blank and comment +lines (start with #) anywhere. Each non-blank non-comment line must +contain one keyword/value pair. See :doc:`fitpod ` for +the description of all the keywords that can be assigned in the +parameter file. -* POD_coefficients: *ncoeff* +The coefficient file (``Ta_coefficients.pod``) contains coefficients for +the POD potential. The top of the coefficient file can contain any +number of blank and comment lines (start with #), but follows a strict +format after that. The first non-blank non-comment line must contain: -This is followed by *ncoeff* coefficients, one per line. The coefficient +* model_coefficients: *ncoeff* *nproj* *ncentroid* + +This is followed by *ncoeff* coefficients, *nproj* projection matrix entries, +and *ncentroid* centroid coordinates, one per line. The coefficient file is generated after training the POD potential using :doc:`fitpod `. -The POD parameter file (``Ta_param.pod``) can contain blank and comment lines -(start with #) anywhere. Each non-blank non-comment line must contain -one keyword/value pair. See :doc:`fitpod ` for the description -of all the keywords that can be assigned in the parameter file. - As an example, if a LAMMPS indium phosphide simulation has 4 atoms types, with the first two being indium and the third and fourth being phophorous, the pair_coeff command would look like this: @@ -67,7 +74,33 @@ the *hybrid* pair style. The NULL values are placeholders for atom types that will be used with other potentials. Examples about training and using POD potentials are found in the -directory lammps/examples/PACKAGES/pod. +directory lammps/examples/PACKAGES/pod and the Github repo https://github.com/cesmix-mit/pod-examples. + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS with +user-specifiable parameters as described above. You never need to +specify a pair_coeff command with I != J arguments for this style. + +This pair style does not support the :doc:`pair_modify ` +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 need +to re-specify the pair_style and pair_coeff commands in an input script +that reads a restart file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +.. include:: accel_styles.rst ---------- @@ -78,12 +111,14 @@ This style is part of the ML-POD package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -This pair style does not compute per-atom energies and per-atom stresses. - Related commands """""""""""""""" :doc:`fitpod `, +:doc:`compute pod/atom `, +:doc:`compute podd/atom `, +:doc:`compute pod/local `, +:doc:`compute pod/global ` Default """"""" @@ -92,6 +127,20 @@ none ---------- -.. _Nguyen20221: +.. _Nguyen20222b: + +**(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). + +.. _Nguyen20232b: + +**(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). + +.. _Nguyen20242b: + +**(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). + +.. _Nguyen20243b: + +**(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). + -**(Nguyen)** Nguyen and Rohskopf, arXiv preprint arXiv:2209.02362 (2022). diff --git a/doc/src/pair_rheo.rst b/doc/src/pair_rheo.rst new file mode 100644 index 0000000000..993ec3cee3 --- /dev/null +++ b/doc/src/pair_rheo.rst @@ -0,0 +1,102 @@ +.. index:: pair_style rheo + +pair_style rheo command +======================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style rheo cutoff keyword values + +* cutoff = global cutoff for kernel (distance units) +* zero or more keyword/value pairs may be appended to args +* keyword = *rho/damp* or *artificial/visc* or *harmonic/means* + +.. parsed-literal:: + + *rho/damp* args = density damping prefactor :math:`\xi` + *artificial/visc* args = artificial viscosity prefactor :math:`\zeta` + *harmonic/means* args = none + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style rheo 3.0 rho/damp 1.0 artificial/visc 2.0 + pair_coeff * * + +Description +""""""""""" + +.. versionadded:: TBD + +Pair style *rheo* computes pressure and viscous forces between particles +in the :doc:`rheo package `. If thermal evolution is turned +on in :doc:`fix rheo `, then the pair style also calculates +heat exchanged between particles. + +The *artificial/viscosity* keyword is used to specify the magnitude +:math:`\zeta` of an optional artificial viscosity contribution to forces. +This factor can help stabilize simulations by smoothing out small length +scale variations in velocity fields. Artificial viscous forces typically +are only exchanged by fluid particles. However, if interfaces are not +reconstructed in fix rheo, fluid particles will also exchange artificial +viscous forces with solid particles to improve stability. + +The *rho/damp* keyword is used to specify the magnitude :math:`\xi` of +an optional pairwise damping term between the density of particles. This +factor can help stabilize simulations by smoothing out small length +scale variations in density fields. However, in systems that develop +a density gradient in equilibrium (e.g. in a hydrostatic column underlying +gravity), this option may be inappropriate. + +If particles have different viscosities or conductivities, the +*harmonic/means* keyword changes how they are averaged before calculating +pairwise forces or heat exchanges. By default, an arithmetic averaged is +used, however, a harmonic mean may improve stability in systems with multiple +fluid phases with large disparities in viscosities. + +No coefficients are defined for each pair of atoms types via the +:doc:`pair_coeff ` command as in the examples +above. + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +This style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This style does not write information to :doc:`binary restart files `. +Thus, you need to re-specify the pair_style and pair_coeff commands in an input +script that reads a restart file. + +This style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the *inner*, +*middle*, *outer* keywords. + +Restrictions +"""""""""""" + +This fix is part of the RHEO package. It is only enabled if +LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix rheo `, +:doc:`fix rheo/pressure `, +:doc:`fix rheo/thermal `, +:doc:`fix rheo/viscosity `, +:doc:`compute rheo/property/atom ` + +Default +""""""" + +Density damping and artificial viscous forces are not calculated. +Arithmetic means are used for mixing particle properties. diff --git a/doc/src/pair_rheo_solid.rst b/doc/src/pair_rheo_solid.rst new file mode 100644 index 0000000000..0b1ed47fb8 --- /dev/null +++ b/doc/src/pair_rheo_solid.rst @@ -0,0 +1,112 @@ +.. index:: pair_style rheo/solid + +pair_style rheo/solid command +============================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style rheo/solid + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style rheo/solid + pair_coeff * * 1.0 1.5 1.0 + +Description +""""""""""" + +.. versionadded:: TBD + +Style *rheo/solid* is effectively a copy of pair style +:doc:`bpm/spring ` except it only applies forces +between solid RHEO particles, determined by checking the status of +each pair of neighboring particles before calculating forces. + +The style computes pairwise forces with the formula + +.. math:: + + F = k (r - r_c) + +where :math:`k` is a stiffness and :math:`r_c` is the cutoff length. +An additional damping force is also applied to interacting +particles. The force is proportional to the difference in the +normal velocity of particles + +.. math:: + + F_D = - \gamma w (\hat{r} \bullet \vec{v}) + +where :math:`\gamma` is the damping strength, :math:`\hat{r}` is the +displacement normal vector, :math:`\vec{v}` is the velocity difference +between the two particles, and :math:`w` is a smoothing factor. +This smoothing factor is constructed such that damping forces go to zero +as particles come out of contact to avoid discontinuities. It is +given by + +.. math:: + + w = 1.0 - \left( \frac{r}{r_c} \right)^8 . + +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: + +* :math:`k` (force/distance units) +* :math:`r_c` (distance units) +* :math:`\gamma` (force/velocity units) + + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, the A coefficient and cutoff +distance for this pair style can be mixed. A 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 does not support the :doc:`pair_modify ` +shift option, since the pair interaction goes to 0.0 at the cutoff. + +The :doc:`pair_modify ` table and tail options are not +relevant for this pair style. + +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. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +This pair style is part of the RHEO package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix rheo `, +:doc:`fix rheo/thermal `, +:doc:`pair bpm/spring ` + +Default +""""""" + +none diff --git a/doc/src/pair_soft.rst b/doc/src/pair_soft.rst index e21ae28432..1405cb8101 100644 --- a/doc/src/pair_soft.rst +++ b/doc/src/pair_soft.rst @@ -1,11 +1,12 @@ .. index:: pair_style soft .. index:: pair_style soft/gpu +.. index:: pair_style soft/kk .. index:: pair_style soft/omp pair_style soft command ======================= -Accelerator Variants: *soft/gpu*, *soft/omp* +Accelerator Variants: *soft/gpu*, *soft/kk*, *soft/omp* Syntax """""" diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 74dfce6b01..1cb85ff739 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -108,6 +108,7 @@ accelerated styles exist. * :doc:`none ` - turn off pairwise interactions * :doc:`hybrid ` - multiple styles of pairwise interactions +* :doc:`hybrid/molecular ` - different pair styles for intra- and inter-molecular interactions * :doc:`hybrid/overlay ` - multiple styles of superposed pairwise interactions * :doc:`hybrid/scaled ` - multiple styles of scaled superposed pairwise interactions * :doc:`zero ` - neighbor list but no interactions @@ -171,6 +172,7 @@ accelerated styles exist. * :doc:`coul/wolf ` - Coulomb via Wolf potential * :doc:`coul/wolf/cs ` - Coulomb via Wolf potential with core/shell adjustments * :doc:`dpd ` - dissipative particle dynamics (DPD) +* :doc:`dpd/coul/slater/long ` - dissipative particle dynamics (DPD) with electrostatic interactions * :doc:`dpd/ext ` - generalized force field for DPD * :doc:`dpd/ext/tstat ` - pairwise DPD thermostatting with generalized force field * :doc:`dpd/fdt ` - DPD for constant temperature and pressure @@ -335,6 +337,8 @@ accelerated styles exist. * :doc:`reaxff ` - ReaxFF potential * :doc:`rebo ` - Second generation REBO potential of Brenner * :doc:`rebomos ` - REBOMoS potential for MoS2 +* :doc:`rheo ` - fluid interactions in RHEO package +* :doc:`rheo/solid ` - solid interactions in RHEO package * :doc:`resquared ` - Everaers RE-Squared ellipsoidal potential * :doc:`saip/metal ` - Interlayer potential for hetero-junctions formed with hexagonal 2D materials and metal surfaces * :doc:`sdpd/taitwater/isothermal ` - Smoothed dissipative particle dynamics for water at isothermal conditions @@ -382,6 +386,7 @@ accelerated styles exist. * :doc:`tracker ` - monitor information about pairwise interactions * :doc:`tri/lj ` - LJ potential between triangles * :doc:`ufm ` - +* :doc:`uf3 ` - UF3 machine-learning potential * :doc:`vashishta ` - Vashishta 2-body and 3-body potential * :doc:`vashishta/table ` - * :doc:`wf/cut ` - Wang-Frenkel Potential for short-ranged interactions diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst new file mode 100644 index 0000000000..b6bb990385 --- /dev/null +++ b/doc/src/pair_uf3.rst @@ -0,0 +1,213 @@ +.. index:: pair_style uf3 +.. index:: pair_style uf3/kk + +pair_style uf3 command +====================== + +Accelerator Variants: *uf3/kk* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style BodyFlag + +* style = *uf3* or *uf3/kk* + + .. parsed-literal:: + + BodyFlag = Indicates whether to calculate only 2-body or 2 and 3-body interactions. Possible values: 2 or 3 + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style uf3 3 + pair_coeff * * Nb.uf3 Nb + + pair_style uf3 2 + pair_coeff * * NbSn.uf3 Nb Sn + + pair_style uf3 3 + pair_coeff * * NbSn.uf3 Nb Sn + +Description +""""""""""" + +.. versionadded:: 27June2024 + +The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3) +` potential, a machine-learning interatomic potential. In UF3, +the total energy of the system is defined via two- and three-body +interactions: + +.. math:: + + E & = \sum_{i,j} V_2(r_{ij}) + \sum_{i,j,k} V_3 (r_{ij},r_{ik},r_{jk}) \\ + V_2(r_{ij}) & = \sum_{n=0}^N c_n B_n(r_{ij}) \\ + V_3 (r_{ij},r_{ik},r_{jk}) & = \sum_{l=0}^{N_l} \sum_{m=0}^{N_m} \sum_{n=0}^{N_n} c_{l,m,n} B_l(r_{ij}) B_m(r_{ik}) B_n(r_{jk}) + +where :math:`V_2(r_{ij})` and :math:`V_3 (r_{ij},r_{ik},r_{jk})` are the +two- and three-body interactions, respectively. For the two-body the +summation is over all neighbors J and for the three-body the summation +is over all neighbors J and K of atom I within a cutoff distance +determined from the potential files. :math:`B_n(r_{ij})` are the cubic +b-spline basis, :math:`c_n` and :math:`c_{l,m,n}` are the machine-learned +interaction parameters and :math:`N`, :math:`N_l`, :math:`N_m`, and +:math:`N_n` denote the number of basis functions per spline or tensor +spline dimension. + +With *uf3* style only a single pair_coeff command is used to indicate the +UF3 LAMMPS potential file containing all the two- and three-body interactions +followed by N additional arguments specifying the mapping of UF3 elements to +LAMMPS atom types, where N is the number of LAMMPS atom types: + +* UF3 LAMMPS potential file +* N elements names = mapping of UF3 elements to atom types + +As an example, if a LAMMPS simulation contains 2 atom types (elements +'A' and 'B'), the pair_coeff command will be: + +.. code-block:: LAMMPS + + pair_style uf3 3 + pair_coeff * * AB.uf3 A B + +The AB.uf3 file should contain all two-body (A-A, A-B, B-B) and three-body +(A-A-A, A-A-B, A-B-B, B-A-A, B-A-B, B-B-B). + +If a value of "2" is specified in the :code:`pair_style uf3` command, +only the two-body potentials are needed. For 3-body interaction the +first atom type is the central atom. We recommend using the +:code:`generate_uf3_lammps_pots.py` script (found `here +`_) for +generating the UF3 LAMMPS potential file from the UF3 JSON potentials. + +---------- + +UF3 LAMMPS potential file in the *potentials* directory of the LAMMPS +distribution have a ".uf3" suffix. The interaction block in UF3 LAMMPS potential +file should start with :code:`#UF3 POT` and end with :code:`#` characters. +Following shows the format of a generic 2-body and 3-body potential block in +UF3 LAMMPS potential file- + +.. code-block:: LAMMPS + + #UF3 POT UNITS: units DATE: POT_GEN_DATE AUTHOR: AUTHOR_NAME CITATION: CITE + 2B ELEMENT1 ELEMENT2 LEADING_TRIM TRAILING_TRIM + Rij_CUTOFF NUM_OF_KNOTS + BSPLINE_KNOTS + NUM_OF_COEFF + COEFF + # + #UF3 POT UNITS: units DATE: POT_GEN_DATE AUTHOR: AUTHOR_NAME CITATION: CITE + 3B ELEMENT1 ELEMENT2 ELEMENT3 LEADING_TRIM TRAILING_TRIM + Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ + BSPLINE_KNOTS_FOR_JK + BSPLINE_KNOTS_FOR_IK + BSPLINE_KNOTS_FOR_IJ + SHAPE_OF_COEFF_MATRIX[I][J][K] + COEFF_MATRIX[0][0][K] + COEFF_MATRIX[0][1][K] + COEFF_MATRIX[0][2][K] + . + . + . + COEFF_MATRIX[1][0][K] + COEFF_MATRIX[1][1][K] + COEFF_MATRIX[1][2][K] + . + . + . + # + +The second line indicates whether the block contains data for 2-body +(:code:`2B`) or 3-body (:code:`3B`) interaction. This is followed by element +combination interaction, :code:`LEADING_TRIM` and :code:`TRAILING_TRIM` +number on the same line. The current implementation is only tested for +:code:`LEADING_TRIM=0` and :code:`TRAILING_TRIM=3`. +If other values are used LAMMPS is terminated after issuing an error message. +The :code:`Rij_CUTOFF` sets the 2-body cutoff for the interaction described +by the potential block. :code:`NUM_OF_KNOTS` is the number of knots +(or the length of the knot vector) present on the very next line. The +:code:`BSPLINE_KNOTS` line should contain all the knots in ascending order. +:code:`NUM_OF_COEFF` is the number of coefficients in the :code:`COEFF` line. +All the numbers in the BSPLINE_KNOTS and COEFF line should be space-separated. +Similar to the 2-body potential block, the third line sets the cutoffs and +length of the knots. The cutoff distance between atom-type I and J is +:code:`Rij_CUTOFF`, atom-type I and K is :code:`Rik_CUTOFF` and between +J and K is :code:`Rjk_CUTOFF`. + +.. note:: + + The current implementation only works for UF3 potentials with cutoff + distances for 3-body interactions that follows + :code:`2Rij_CUTOFF=2Rik_CUTOFF=Rjk_CUTOFF` relation. + +The :code:`BSPLINE_KNOTS_FOR_JK`, :code:`BSPLINE_KNOTS_FOR_IK`, and +:code:`BSPLINE_KNOTS_FOR_IJ` lines (note the order) contain the knots in +increasing order for atoms J and K, I and K, and atoms I and J +respectively. The number of knots is defined by the +:code:`NUM_OF_KNOTS_*` characters in the previous line. The shape of +the coefficient matrix is defined on the +:code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` line followed by the columns of +the coefficient matrix, one per line, as shown above. For example, if +the coefficient matrix has the shape of 8x8x13, then +:code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` will be :code:`8 8 13` followed +by 64 (8x8) lines each containing 13 coefficients separated by space. + +---------- + +.. include:: accel_styles.rst + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS as described +above from values in the potential file. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair style does not write its information to :doc:`binary restart +files `, since it is stored in potential file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +Restrictions +"""""""""""" + +The 'uf3' pair style is part of the ML-UF3 package. It is only enabled +if LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +This pair style requires the :doc:`newton ` setting to be "on". + +The UF3 LAMMPS potential file provided with LAMMPS (see the potentials +directory) are parameterized for metal :doc:`units `. + +The single() function of 'uf3' pair style only return the 2-body +interaction energy. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff ` + +Default +""""""" + +none + +---------- + +.. _Xie23: + +**(Xie23)** Xie, S.R., Rupp, M. & Hennig, R.G. Ultra-fast interpretable machine-learning potentials. npj Comput Mater 9, 162 (2023). https://doi.org/10.1038/s41524-023-01092-7 diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index dd2f42e2a8..cbeb46eb3e 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -12,7 +12,7 @@ Syntax * file = name of data file to read in * zero or more keyword/arg pairs may be appended -* keyword = *add* or *offset* or *shift* or *extra/atom/types* or *extra/bond/types* or *extra/angle/types* or *extra/dihedral/types* or *extra/improper/types* or *extra/bond/per/atom* or *extra/angle/per/atom* or *extra/dihedral/per/atom* or *extra/improper/per/atom* or *group* or *nocoeff* or *fix* +* keyword = *add* or *offset* or *shift* or *extra/atom/types* or *extra/bond/types* or *extra/angle/types* or *extra/dihedral/types* or *extra/improper/types* or *extra/bond/per/atom* or *extra/angle/per/atom* or *extra/dihedral/per/atom* or *extra/improper/per/atom* or *extra/special/per/atom* or *group* or *nocoeff* or *fix* .. parsed-literal:: @@ -859,6 +859,10 @@ of analysis. - atom-ID molecule-ID atom-type x y z * - peri - atom-ID atom-type volume density x y z + * - rheo + - atom-ID atom-type status rho x y z + * - rheo/thermal + - atom-ID atom-type status rho energy x y z * - smd - atom-ID atom-type molecule volume mass kradius cradius x0 y0 z0 x y z * - sph diff --git a/doc/src/reset_atoms.rst b/doc/src/reset_atoms.rst index 89f9557d7c..3b4ee816d8 100644 --- a/doc/src/reset_atoms.rst +++ b/doc/src/reset_atoms.rst @@ -32,7 +32,7 @@ Syntax .. code-block:: LAMMPS - reset atoms mol group-ID keyword value ... + reset_atoms mol group-ID keyword value ... * group-ID = ID of group of atoms whose molecule IDs will be reset * zero or more keyword/value pairs can be appended @@ -66,16 +66,16 @@ Description .. versionadded:: 22Dec2022 The *reset_atoms* command resets the values of a specified atom -property. In contrast to the set command, it does this in a +property. In contrast to the *set* command, it does this in a collective manner which resets the values for many atoms in a -self-consistent way. This is often useful when the simulated system -has undergone significant modifications like adding or removing atoms -or molecules, joining data files, changing bonds, or large-scale +self-consistent way. This command is often useful when the simulated +system has undergone significant modifications like adding or removing +atoms or molecules, joining data files, changing bonds, or large-scale diffusion. The new values can be thought of as a *reset*, similar to values atoms would have if a new data file were being read or a new simulation -performed. Note that the set command also resets atom properties to +performed. Note that the *set* command also resets atom properties to new values, but it treats each atom independently. The *property* setting can be *id* or *image* or *mol*. For *id*, the @@ -90,7 +90,7 @@ keyword/value settings are given below. ---------- -*Property id* +Property: *id* Reset atom IDs for the entire system, including all the global IDs stored for bond, angle, dihedral, improper topology data. This will @@ -146,7 +146,7 @@ processor have consecutive IDs, as the :doc:`create_atoms ---------- -*Property image* +Property: *image* Reset the image flags of atoms so that at least one atom in each molecule has an image flag of 0. Molecular topology is respected so @@ -191,7 +191,7 @@ flags. ---------- -*Property mol* +Property: *mol* Reset molecule IDs for a specified group of atoms based on current bond connectivity. This will typically create a new set of molecule @@ -203,7 +203,7 @@ For purposes of this operation, molecules are identified by the current bond connectivity in the system, which may or may not be consistent with the current molecule IDs. A molecule in this context is a set of atoms connected to each other with explicit bonds. The specific algorithm -used is the one of :doc:`compute fragment/atom ` +used is the one of :doc:`compute fragment/atom `. Once the molecules are identified and a new molecule ID computed for each, this command will update the current molecule ID for all atoms in the group with the new molecule ID. Note that if the group excludes @@ -266,7 +266,7 @@ The *image* property can only be used when the atom style supports bonds. Related commands """""""""""""""" -:doc:`compute fragment/atom ` +:doc:`compute fragment/atom `, :doc:`fix bond/react `, :doc:`fix bond/create `, :doc:`fix bond/break `, diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index d2e47c0884..c06cef4296 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -327,10 +327,12 @@ Restrictions """""""""""" The *verlet/split* style can only be used if LAMMPS was built with the -REPLICA package. Correspondingly the *respa/omp* style is available +REPLICA package. Correspondingly the *respa/omp* style is available only if the OPENMP package was included. See the :doc:`Build package -` page for more info. It is not compatible with -kspace styles from the INTEL package. +` page for more info. + +Run style *verlet/split* is not compatible with kspace styles from +the INTEL package and it is not compatible with any TIP4P styles. Whenever using rRESPA, the user should experiment with trade-offs in speed and accuracy for their system, and verify that they are diff --git a/doc/src/set.rst b/doc/src/set.rst index 8a6510f88f..6ef654c5a7 100644 --- a/doc/src/set.rst +++ b/doc/src/set.rst @@ -120,6 +120,8 @@ Syntax *angle* value = numeric angle type or angle type label, for all angles between selected atoms *dihedral* value = numeric dihedral type or dihedral type label, for all dihedrals between selected atoms *improper* value = numeric improper type or improper type label, for all impropers between selected atoms + *rheo/rho* value = density of RHEO particles (mass/distance\^3) + *rheo/status* value = status or phase of RHEO particles (unitless) *sph/e* value = energy of SPH particles (need units) value can be an atom-style variable (see below) *sph/cv* value = heat capacity of SPH particles (need units) @@ -506,6 +508,10 @@ by the *bond types* (\ *angle types*, etc) field in the header of the data file read by the :doc:`read_data ` command. These keywords do not allow use of an atom-style variable. +Keywords *rheo/rho* and *rheo/status* set the density and the status of +rheo particles. In particular, one can only set the phase in the status +as described by the :doc:`RHEO howto page `. + Keywords *sph/e*, *sph/cv*, and *sph/rho* set the energy, heat capacity, and density of smoothed particle hydrodynamics (SPH) particles. See `this PDF guide `_ to using SPH in LAMMPS. diff --git a/doc/src/variable.rst b/doc/src/variable.rst index 4ac978e26d..330e44139e 100644 --- a/doc/src/variable.rst +++ b/doc/src/variable.rst @@ -67,7 +67,7 @@ Syntax bound(group,dir,region), gyration(group,region), ke(group,reigon), angmom(group,dim,region), torque(group,dim,region), inertia(group,dimdim,region), omega(group,dim,region) - special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), sort(x), rsort(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label), is_typelabel(kind,label) + special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), sort(x), rsort(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label), is_typelabel(kind,label), is_timeout() feature functions = is_available(category,feature), is_active(category,feature), is_defined(category,id) atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i] atom vector = id, mass, type, mol, radius, q, x, y, z, vx, vy, vz, fx, fy, fz @@ -547,7 +547,7 @@ variables. +------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ | Region functions | count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) | +------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), sort(x), rsort(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label), is_typelabel(kind,label) | +| Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), sort(x), rsort(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label), is_typelabel(kind,label), is_timeout() | +------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ | Feature functions | is_available(category,feature), is_active(category,feature), is_defined(category,id) | +------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ @@ -957,7 +957,7 @@ of points, equally spaced by 1 in their x coordinate: (1,V1), (2,V2), length N. The returned value is the slope of the line. If the line has a single point or is vertical, it returns 1.0e20. -.. versionadded:: TBD +.. versionadded:: 27June2024 The sort(x) and rsort(x) functions sort the data of the input vector by their numeric value: sort(x) sorts in ascending order, rsort(x) sorts @@ -1042,6 +1042,20 @@ label2type(), but returns 1 if the type label has been assigned, otherwise it returns 0. This function can be used to check if a particular type label already exists in the simulation. +.. versionadded:: TBD + +The is_timeout() function returns 1 when the :doc:`timer timeout +` has expired otherwise it returns 0. This function can be used +to check inputs in combination with the :doc:`if command ` to +execute commands after the timer has expired. Example: + +.. code-block:: LAMMPS + + variable timeout equal is_timeout() + timer timeout 0:10:00 every 10 + run 10000 + if ${timeout} then "print 'Timer has expired'" + ---------- Feature Functions diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt index 816d52bf54..83d4999dd7 100644 --- a/doc/utils/requirements.txt +++ b/doc/utils/requirements.txt @@ -1,6 +1,7 @@ -Sphinx >= 5.3.0, <7.3 +Sphinx >= 5.3.0, <8.0 sphinxcontrib-spelling sphinxcontrib-jquery +sphinx-design git+https://github.com/akohlmey/sphinx-fortran@parallel-read sphinx-tabs>=3.4.1 breathe diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index c0805ba6b1..e2451cd4f1 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -41,7 +41,7 @@ sys.path.append(os.path.join(LAMMPS_DOC_DIR, 'utils', 'sphinx-config', '_themes' # -- General configuration ------------------------------------------------ # If your documentation needs a minimal Sphinx version, state it here. -needs_sphinx = '5.2.0' +needs_sphinx = '5.3.0' # Add any Sphinx extension module names here, as strings. They can be # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom @@ -57,6 +57,7 @@ extensions = [ 'table_from_list', 'tab_or_note', 'breathe', + 'sphinx_design' ] images_config = { @@ -68,7 +69,7 @@ images_config = { templates_path = ['_templates'] # The suffix of source filenames. -source_suffix = '.rst' +source_suffix = {'.rst': 'restructuredtext'} # The encoding of source files. #source_encoding = 'utf-8-sig' diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index cf98475098..babe66d27d 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -393,6 +393,7 @@ buf builtin Bulacu Bulatov +Bulkley Bureekaew burlywood Bussi @@ -564,6 +565,7 @@ cond conda Conda Condens +conductivities conf config configfile @@ -1173,6 +1175,7 @@ finitecutflag Finnis Fiorin fitpod +fivebody fixID fj Fji @@ -1434,10 +1437,12 @@ Hendrik Henin Henkelman Henkes +Hennig henrich Henrich Hermitian Herrmann +Hershchel Hertizian hertzian Hertzsch @@ -1595,6 +1600,7 @@ interlayer intermolecular interoperable Interparticle +interpretable interstitials intertube Intr @@ -1817,6 +1823,7 @@ Koziol Kp kradius Kraker +Krass Kraus Kremer Kress @@ -1827,6 +1834,7 @@ Kspace KSpace KSpaceStyle Kspring +kstyle kT kTequil kth @@ -2267,6 +2275,7 @@ modelled modelling Modelling Modine +modularity moduli mofff MOFFF @@ -2484,6 +2493,7 @@ Neumann Nevent nevery Nevery +Nevins newfile Newns newtype @@ -2894,6 +2904,7 @@ Pmolrotate Pmoltrans pN png +podd Podhorszki Poiseuille poisson @@ -2959,6 +2970,7 @@ Priya proc Proc procs +procgrid progguide Prony ps @@ -3061,6 +3073,7 @@ quatw queryargs Queteschiner quickmin +quintic qw qx qy @@ -3072,6 +3085,7 @@ radialscreenedspin radialspin radian radians +radiative radj Rafferty rahman @@ -3175,6 +3189,7 @@ rg Rg Rhaphson Rhe +rheo rheological rheology rhodo @@ -3262,6 +3277,7 @@ rsort rsq rst rstyle +rsurf Rubensson Rubia Rud @@ -3271,6 +3287,7 @@ Rudranarayan Rudzinski Runge runtime +Rupp Rutuparna rx rxd @@ -3365,6 +3382,7 @@ setmask Setmask setpoint setvel +sevenbody sfftw sfree Sg @@ -3415,6 +3433,7 @@ SiO Siochi Sirk Sival +sixbody sizeI sizeJ sizex @@ -3642,6 +3661,7 @@ Telsa tempCorrCoeff templated Templeton +Tencer Tequil ters tersoff @@ -3730,7 +3750,6 @@ tokyo tol tomic toolchain -toolset topologies Toporov Torder @@ -3808,6 +3827,7 @@ typeJ typelabel typeN typesafe +typestr Tz Tzou ub @@ -3820,6 +3840,8 @@ uChem uCond uef UEF +uf +uf3 ufm Uhlenbeck Ui @@ -3986,6 +4008,7 @@ Vries Vsevolod Vsmall Vstream +vstyle vtarget vtk VTK diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/data.duplex1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex1/data.duplex1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/data.duplex1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/in.duplex1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex1/in.duplex1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/in.duplex1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/data.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex2/data.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/data.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/in.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex2/in.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/in.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/data.duplex1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/data.duplex1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/data.duplex1 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 new file mode 100644 index 0000000000..64d3cd0adf --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 @@ -0,0 +1,70 @@ +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 +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 + +set atom * mass 3.1575 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * oxdna_lj.cgdna +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv oxdna_lj.cgdna +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna_lj.cgdna +pair_coeff * * oxdna/hbond seqav oxdna_lj.cgdna +pair_coeff 1 4 oxdna/hbond seqav oxdna_lj.cgdna +pair_coeff 2 3 oxdna/hbond seqav oxdna_lj.cgdna +pair_coeff * * oxdna/xstk oxdna_lj.cgdna +pair_coeff * * oxdna/coaxstk oxdna_lj.cgdna + +# 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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..6bee219ed2 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 @@ -0,0 +1,1113 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + 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 = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna.lj with DATE: 2024-04-21 +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 +Reading oxdna potential (excv) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (stk) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (xstk) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (coaxstk) file oxdna.lj with DATE: 2024-04-21 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +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 +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -13.0576219534369 | etot = -9.13334913094246 +Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 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 = -9.1333491311448 +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 = 2.86671228744164 | epot = -12.9018220800865 | etot = -9.13334913013854 +9000 ekin = 0.893571390067878 | erot = 2.77649686780604 | epot = -12.8034173876806 | etot = -9.13334912980663 +10000 ekin = 0.891805685056846 | erot = 2.67686855006733 | epot = -12.7020233645915 | etot = -9.13334912946735 +11000 ekin = 0.896243557993589 | erot = 2.57266042063118 | epot = -12.6022531078194 | etot = -9.13334912919463 +12000 ekin = 0.906416039154816 | erot = 2.46827537271555 | epot = -12.5080405408347 | etot = -9.13334912896432 +13000 ekin = 0.92170409177849 | erot = 2.36760645470833 | epot = -12.4226596752787 | etot = -9.13334912879187 +14000 ekin = 0.941405275130076 | erot = 2.27374941641175 | epot = -12.3485038202328 | etot = -9.13334912869097 +15000 ekin = 0.964770892951774 | erot = 2.18876720165113 | epot = -12.2868872232635 | etot = -9.1333491286606 +16000 ekin = 0.991029016801085 | erot = 2.11380018376645 | epot = -12.2381783292304 | etot = -9.13334912866287 +17000 ekin = 1.01940907375712 | erot = 2.04893605182119 | epot = -12.2016942543554 | etot = -9.13334912877713 +18000 ekin = 1.04917923728265 | erot = 1.99335017578102 | epot = -12.1758785419804 | etot = -9.13334912891671 +19000 ekin = 1.07969247848165 | erot = 1.94569933362972 | epot = -12.158740941176 | etot = -9.13334912906464 +20000 ekin = 1.11043268152286 | erot = 1.90411175657085 | epot = -12.1478935672811 | etot = -9.13334912918742 +21000 ekin = 1.14104909735584 | erot = 1.86695882979252 | epot = -12.1413570564146 | etot = -9.13334912926621 +22000 ekin = 1.171368218481 | erot = 1.83313674901907 | epot = -12.1378540967919 | etot = -9.13334912929187 +23000 ekin = 1.20137634097694 | erot = 1.80222523558988 | epot = -12.1369507058331 | etot = -9.13334912926625 +24000 ekin = 1.23117249622901 | erot = 1.77451266102198 | epot = -12.1390342864515 | etot = -9.13334912920046 +25000 ekin = 1.26089526640646 | erot = 1.75088411697602 | epot = -12.1451285124968 | etot = -9.13334912911432 +26000 ekin = 1.29063712254633 | erot = 1.73259428379513 | epot = -12.1565805353675 | etot = -9.13334912902604 +27000 ekin = 1.32035987087031 | erot = 1.72114061671182 | epot = -12.174849616541 | etot = -9.13334912895886 +28000 ekin = 1.349804606588 | erot = 1.71795709927862 | epot = -12.2011108348018 | etot = -9.13334912893516 +29000 ekin = 1.37841624051165 | erot = 1.72414013785746 | epot = -12.2359055073441 | etot = -9.13334912897504 +30000 ekin = 1.40529015727357 | erot = 1.74019656639673 | epot = -12.2788358527638 | etot = -9.13334912909354 +31000 ekin = 1.42915801743401 | erot = 1.76583252336954 | epot = -12.3283396701 | etot = -9.13334912929648 +32000 ekin = 1.44843712560546 | erot = 1.79982181745345 | epot = -12.3816080726339 | etot = -9.13334912957502 +33000 ekin = 1.46136904668685 | erot = 1.84000474140077 | epot = -12.4347229179884 | etot = -9.13334912990075 +34000 ekin = 1.4662594078552 | erot = 1.88346459856621 | epot = -12.4830731366474 | etot = -9.13334913022599 +35000 ekin = 1.46179739484312 | erot = 1.92688889524942 | epot = -12.5220354205851 | etot = -9.1333491304926 +36000 ekin = 1.44738855724081 | erot = 1.96705754746498 | epot = -12.5477952353503 | etot = -9.13334913064453 +37000 ekin = 1.42340054468554 | erot = 2.00129614949928 | epot = -12.5580458249024 | etot = -9.13334913071753 +38000 ekin = 1.39122781542986 | erot = 2.02761655303766 | epot = -12.5521934990546 | etot = -9.13334913058709 +39000 ekin = 1.35313842096822 | erot = 2.04547852103605 | epot = -12.5319660723435 | etot = -9.13334913033923 +40000 ekin = 1.31193587699368 | erot = 2.05554364627561 | epot = -12.5008286533154 | etot = -9.1333491300461 +41000 ekin = 1.27054093924549 | erot = 2.05894429581373 | epot = -12.4628343648331 | etot = -9.13334912977385 +42000 ekin = 1.23161000992333 | erot = 2.0569489325571 | epot = -12.4219080720067 | etot = -9.13334912952632 +43000 ekin = 1.197239697595 | erot = 2.0508575807566 | epot = -12.3814464076994 | etot = -9.13334912934785 +44000 ekin = 1.16880185864005 | erot = 2.0417223836063 | epot = -12.3438733714903 | etot = -9.13334912924393 +45000 ekin = 1.14690787175727 | erot = 2.03029950061775 | epot = -12.3105565015798 | etot = -9.13334912920477 +46000 ekin = 1.13147919636059 | erot = 2.01712256175377 | epot = -12.2819508873242 | etot = -9.13334912920983 +47000 ekin = 1.1218930049273 | erot = 2.00264798837259 | epot = -12.257890122535 | etot = -9.13334912923509 +48000 ekin = 1.11716788112736 | erot = 1.98739120721195 | epot = -12.2379082176345 | etot = -9.1333491292952 +49000 ekin = 1.11615794795258 | erot = 1.97187368108376 | epot = -12.2213807583349 | etot = -9.13334912929852 +50000 ekin = 1.11772326336409 | erot = 1.95708534394627 | epot = -12.2081577365825 | etot = -9.13334912927216 +51000 ekin = 1.12084924497886 | erot = 1.94437394210217 | epot = -12.1985723162996 | etot = -9.13334912921861 +52000 ekin = 1.12470549785263 | erot = 1.93529800314869 | epot = -12.1933526301508 | etot = -9.13334912914952 +53000 ekin = 1.12864556674986 | erot = 1.93145365271658 | epot = -12.1934483485496 | etot = -9.13334912908316 +54000 ekin = 1.13216113523098 | erot = 1.934302748755 | epot = -12.199813013012 | etot = -9.13334912902602 +55000 ekin = 1.13481106600243 | erot = 1.94490436967235 | epot = -12.213064564702 | etot = -9.13334912902726 +56000 ekin = 1.13614343535825 | erot = 1.96361884590779 | epot = -12.233111410353 | etot = -9.13334912908696 +57000 ekin = 1.13563178311291 | erot = 1.99002978527238 | epot = -12.2590106975985 | etot = -9.13334912921317 +58000 ekin = 1.13263976908255 | erot = 2.02286978616489 | epot = -12.2888586846525 | etot = -9.13334912940509 +59000 ekin = 1.12642426113443 | erot = 2.060044134417 | epot = -12.3198175252028 | etot = -9.13334912965135 +60000 ekin = 1.11618536041545 | erot = 2.09876774945537 | epot = -12.3483022398004 | etot = -9.13334912992961 +61000 ekin = 1.10116810417879 | erot = 2.13581434618261 | epot = -12.3703315805683 | etot = -9.13334913020688 +62000 ekin = 1.08081637521816 | erot = 2.16786879318294 | epot = -12.3820342988433 | etot = -9.13334913044215 +63000 ekin = 1.05497014428163 | erot = 2.19194503254428 | epot = -12.3802643074575 | etot = -9.13334913063164 +64000 ekin = 1.0240860160317 | erot = 2.20562384873122 | epot = -12.3630589954179 | etot = -9.13334913065501 +65000 ekin = 0.989434415807808 | erot = 2.20769180278649 | epot = -12.3304753491251 | etot = -9.13334913053076 +66000 ekin = 0.953195593563941 | erot = 2.19842250482619 | epot = -12.2849672286538 | etot = -9.13334913026364 +67000 ekin = 0.918366365968281 | erot = 2.17942400884171 | epot = -12.2311395047047 | etot = -9.13334912989468 +68000 ekin = 0.888467814666263 | erot = 2.15321364358189 | epot = -12.1750305877199 | etot = -9.13334912947174 +69000 ekin = 0.867150037001592 | erot = 2.1228863370436 | epot = -12.1233855031206 | etot = -9.13334912907539 +70000 ekin = 0.857579951604684 | erot = 2.09151913845136 | epot = -12.0824482188428 | etot = -9.13334912878676 +71000 ekin = 0.861815425267379 | erot = 2.06157004239544 | epot = -12.0567345963616 | etot = -9.1333491286988 +72000 ekin = 0.880191815685361 | erot = 2.03435275439347 | epot = -12.0478936988729 | etot = -9.13334912879405 +73000 ekin = 0.911201453876568 | erot = 2.00982694750386 | epot = -12.0543775304376 | etot = -9.13334912905722 +74000 ekin = 0.951849895585039 | erot = 1.98685418272612 | epot = -12.0720532077343 | etot = -9.13334912942315 +75000 ekin = 0.998151008641185 | erot = 1.96362530027594 | epot = -12.0951254387262 | etot = -9.13334912980909 +76000 ekin = 1.04581734271591 | erot = 1.93821700241349 | epot = -12.1173834752669 | etot = -9.13334913013746 +77000 ekin = 1.09091996835708 | erot = 1.90910715282282 | epot = -12.1333762515352 | etot = -9.13334913035526 +78000 ekin = 1.13037631927927 | erot = 1.87551578135384 | epot = -12.139241231075 | etot = -9.13334913044189 +79000 ekin = 1.16219588597798 | erot = 1.8375058018326 | epot = -12.1330508182184 | etot = -9.13334913040778 +80000 ekin = 1.18548972632247 | erot = 1.79585942669989 | epot = -12.1146982833063 | etot = -9.13334913028394 +81000 ekin = 1.20030605718972 | erot = 1.75181365939749 | epot = -12.0854688466957 | etot = -9.13334913010848 +82000 ekin = 1.20737786492213 | erot = 1.70676694760221 | epot = -12.047493942439 | etot = -9.1333491299147 +83000 ekin = 1.2078605140209 | erot = 1.66205278152632 | epot = -12.0032624252718 | etot = -9.13334912972458 +84000 ekin = 1.20310991572493 | erot = 1.61882913247322 | epot = -11.9552881777461 | etot = -9.13334912954799 +85000 ekin = 1.19452073297182 | erot = 1.5780804300242 | epot = -11.905950292382 | etot = -9.13334912938601 +86000 ekin = 1.18342100682573 | erot = 1.54069268896239 | epot = -11.8574628250236 | etot = -9.13334912923547 +87000 ekin = 1.17100858957359 | erot = 1.50755090689522 | epot = -11.8119086255618 | etot = -9.13334912909303 +88000 ekin = 1.15831377551695 | erot = 1.47961680456726 | epot = -11.7712797090418 | etot = -9.13334912895759 +89000 ekin = 1.14617682817411 | erot = 1.457963781289 | epot = -11.7374897382939 | etot = -9.13334912883077 +90000 ekin = 1.13523447969431 | erot = 1.44376438030035 | epot = -11.712347988711 | etot = -9.13334912871638 +91000 ekin = 1.12591345720559 | erot = 1.43823772500959 | epot = -11.6975003108348 | etot = -9.13334912861964 +92000 ekin = 1.11843099489294 | erot = 1.44256930748531 | epot = -11.6943494309247 | etot = -9.13334912854649 +93000 ekin = 1.11280329634823 | erot = 1.457815248145 | epot = -11.7039676729954 | etot = -9.13334912850221 +94000 ekin = 1.10886209127347 | erot = 1.48480045701892 | epot = -11.7270116767845 | etot = -9.13334912849208 +95000 ekin = 1.10627886010347 | erot = 1.5239622064756 | epot = -11.7635901951108 | etot = -9.13334912853173 +96000 ekin = 1.10459509814429 | erot = 1.57519859223443 | epot = -11.8131428189846 | etot = -9.13334912860591 +97000 ekin = 1.1032594376991 | erot = 1.63800664193819 | epot = -11.8746152083619 | etot = -9.13334912872459 +98000 ekin = 1.10166959581649 | erot = 1.71130689804988 | epot = -11.946325622754 | etot = -9.13334912888766 +99000 ekin = 1.09921849385165 | erot = 1.79339905630377 | epot = -12.0259666792472 | etot = -9.1333491290918 +100000 ekin = 1.09534596880107 | erot = 1.88196872528585 | epot = -12.1106638234162 | etot = -9.13334912932927 +101000 ekin = 1.08959720755117 | erot = 1.97415616931463 | epot = -12.197102506452 | etot = -9.13334912958621 +102000 ekin = 1.08168751154814 | erot = 2.06670282185183 | epot = -12.2817394632425 | etot = -9.13334912984254 +103000 ekin = 1.07156932342311 | erot = 2.15618192508065 | epot = -12.3611003785772 | etot = -9.13334913007339 +104000 ekin = 1.05949237996068 | erot = 2.23930158373566 | epot = -12.4321430939484 | etot = -9.13334913025201 +105000 ekin = 1.04604342224872 | erot = 2.31323902285842 | epot = -12.4926315754928 | etot = -9.1333491303857 +106000 ekin = 1.03224316318554 | erot = 2.37579242095975 | epot = -12.541384714564 | etot = -9.13334913041871 +107000 ekin = 1.01951120148926 | erot = 2.42585603740555 | epot = -12.5787163692799 | etot = -9.13334913038511 +108000 ekin = 1.00875017477202 | erot = 2.46348952984478 | epot = -12.6055888348731 | etot = -9.13334913025634 +109000 ekin = 1.00109573552388 | erot = 2.48980806114952 | epot = -12.6242529267274 | etot = -9.13334913005404 +110000 ekin = 0.997931591358029 | erot = 2.50673918610782 | epot = -12.6380199072771 | etot = -9.13334912981121 +111000 ekin = 1.00076792351311 | erot = 2.51665915373025 | epot = -12.6507762068071 | etot = -9.13334912956377 +112000 ekin = 1.01109610479917 | erot = 2.52200701599638 | epot = -12.6664522501387 | etot = -9.13334912934312 +113000 ekin = 1.03019016817874 | erot = 2.52496101252873 | epot = -12.6885003099858 | etot = -9.13334912927836 +114000 ekin = 1.05821017520618 | erot = 2.52722573627506 | epot = -12.7187850407013 | etot = -9.13334912922008 +115000 ekin = 1.09472530400135 | erot = 2.53003930448821 | epot = -12.758113737719 | etot = -9.13334912922949 +116000 ekin = 1.13884650903327 | erot = 2.53414832430443 | epot = -12.8063439626437 | etot = -9.13334912930599 +117000 ekin = 1.18909444999481 | erot = 2.53980839277131 | epot = -12.8622519722148 | etot = -9.13334912944873 +118000 ekin = 1.24341490970474 | erot = 2.54678348242636 | epot = -12.9235475217869 | etot = -9.13334912965575 +119000 ekin = 1.29923662064194 | erot = 2.55432909401013 | epot = -12.986914844573 | etot = -9.13334912992098 +120000 ekin = 1.35358959215651 | erot = 2.56118615921801 | epot = -13.0481248816038 | etot = -9.1333491302293 +121000 ekin = 1.40329803815458 | erot = 2.56563135861663 | epot = -13.1022785273256 | etot = -9.13334913055438 +122000 ekin = 1.44524692196622 | erot = 2.56562448409229 | epot = -13.1442205369175 | etot = -9.13334913085895 +123000 ekin = 1.4766954080484 | erot = 2.55906317998206 | epot = -13.1691077191312 | etot = -9.1333491311007 +124000 ekin = 1.49558302658171 | erot = 2.54411105943722 | epot = -13.1730432172613 | etot = -9.13334913124241 +125000 ekin = 1.50076122489749 | erot = 2.51952798471309 | epot = -13.1536383408714 | etot = -9.13334913126079 +126000 ekin = 1.49214728684723 | erot = 2.4851593310352 | epot = -13.1106557490374 | etot = -9.13334913115499 +127000 ekin = 1.47053410713964 | erot = 2.44174480075129 | epot = -13.0456280388476 | etot = -9.13334913095664 +128000 ekin = 1.43743445323513 | erot = 2.39059049317552 | epot = -12.9613740770759 | etot = -9.13334913066526 +129000 ekin = 1.3950110970706 | erot = 2.33380120125824 | epot = -12.8621614286436 | etot = -9.13334913031473 +130000 ekin = 1.34584042016758 | erot = 2.27401545397182 | epot = -12.7532050040793 | etot = -9.13334912993989 +131000 ekin = 1.29268930786596 | erot = 2.2141013411123 | epot = -12.6401397785508 | etot = -9.13334912957252 +132000 ekin = 1.2383231561683 | erot = 2.15686384200892 | epot = -12.5285361274154 | etot = -9.13334912923819 +133000 ekin = 1.18535267681206 | erot = 2.10479906741765 | epot = -12.4235008731853 | etot = -9.13334912895557 +134000 ekin = 1.13612155562825 | erot = 2.05991346428636 | epot = -12.3293841486506 | etot = -9.13334912873599 +135000 ekin = 1.09263262326068 | erot = 2.02360952444373 | epot = -12.2495912762906 | etot = -9.13334912858618 +136000 ekin = 1.05650575788366 | erot = 1.99662030668691 | epot = -12.1864751930782 | etot = -9.13334912850765 +137000 ekin = 1.02895878679478 | erot = 1.97899212834894 | epot = -12.1413000436435 | etot = -9.13334912849981 +138000 ekin = 1.0108038899587 | erot = 1.97013512172241 | epot = -12.1142881402334 | etot = -9.13334912855233 +139000 ekin = 1.0024545939537 | erot = 1.96888144460883 | epot = -12.1046851672405 | etot = -9.13334912867798 +140000 ekin = 1.00393780740644 | erot = 1.97333010973461 | epot = -12.110617046003 | etot = -9.13334912886192 +141000 ekin = 1.01490973367059 | erot = 1.98104530944803 | epot = -12.1293041722138 | etot = -9.13334912909522 +142000 ekin = 1.03468044934444 | erot = 1.98917872502442 | epot = -12.1572083037338 | etot = -9.13334912936495 +143000 ekin = 1.06225104646203 | erot = 1.99463134790795 | epot = -12.1902315240234 | etot = -9.1333491296534 +144000 ekin = 1.09636709127279 | erot = 1.9944122031841 | epot = -12.2241284243806 | etot = -9.13334912992374 +145000 ekin = 1.1355904536215 | erot = 1.98572590466022 | epot = -12.2546654884645 | etot = -9.13334913018273 +146000 ekin = 1.1783885412212 | erot = 1.96612892354273 | epot = -12.2778665951537 | etot = -9.13334913038977 +147000 ekin = 1.22300699749208 | erot = 1.93405129394994 | epot = -12.2904074219631 | etot = -9.13334913052107 +148000 ekin = 1.26785677863045 | erot = 1.88891621350862 | epot = -12.2901221226999 | etot = -9.13334913056081 +149000 ekin = 1.31170551487325 | erot = 1.83123494690888 | epot = -12.2762895922886 | etot = -9.13334913050644 +150000 ekin = 1.35361858091221 | erot = 1.76263607509631 | epot = -12.2496037863729 | etot = -9.13334913036435 +151000 ekin = 1.39299848911448 | erot = 1.68572491420626 | epot = -12.2120725334744 | etot = -9.13334913015366 +152000 ekin = 1.42958376961927 | erot = 1.60381549112353 | epot = -12.1667483906421 | etot = -9.13334912989935 +153000 ekin = 1.46340801747606 | erot = 1.52060159601926 | epot = -12.1173587431247 | etot = -9.13334912962937 +154000 ekin = 1.4947265022457 | erot = 1.43981503875283 | epot = -12.0678906703689 | etot = -9.13334912937039 +155000 ekin = 1.52392161825085 | erot = 1.36491657683223 | epot = -12.0221873242284 | etot = -9.13334912914536 +156000 ekin = 1.55140022159557 | erot = 1.29884972381831 | epot = -11.9835990743855 | etot = -9.13334912897165 +157000 ekin = 1.57749707056585 | erot = 1.24387068637234 | epot = -11.9547168857973 | etot = -9.13334912885913 +158000 ekin = 1.60239506185777 | erot = 1.20145363967825 | epot = -11.9371978303525 | etot = -9.13334912881648 +159000 ekin = 1.62604462003778 | erot = 1.1722643676051 | epot = -11.9316581164849 | etot = -9.13334912884202 +160000 ekin = 1.64813303486535 | erot = 1.15619534708328 | epot = -11.9376775108799 | etot = -9.13334912893126 +161000 ekin = 1.66807327612965 | erot = 1.15245312716206 | epot = -11.9538755323661 | etot = -9.13334912907436 +162000 ekin = 1.68501875283039 | erot = 1.15969471512819 | epot = -11.9780625972159 | etot = -9.13334912925728 +163000 ekin = 1.69790620824654 | erot = 1.17620989126117 | epot = -12.0074652289691 | etot = -9.13334912946137 +164000 ekin = 1.70552711798372 | erot = 1.20014309389839 | epot = -12.0390193415465 | etot = -9.13334912966439 +165000 ekin = 1.70662691809321 | erot = 1.22974121417727 | epot = -12.0697172621124 | etot = -9.1333491298419 +166000 ekin = 1.70002908026818 | erot = 1.26360423252414 | epot = -12.0969824427628 | etot = -9.13334912997051 +167000 ekin = 1.6847768395585 | erot = 1.30090518403763 | epot = -12.1190311536263 | etot = -9.13334913003016 +168000 ekin = 1.66027923283153 | erot = 1.34154370359067 | epot = -12.1351720664304 | etot = -9.13334913000821 +169000 ekin = 1.62644124957695 | erot = 1.38619810991384 | epot = -12.1459884893936 | etot = -9.13334912990284 +170000 ekin = 1.58375251890743 | erot = 1.43625221626174 | epot = -12.1533538648943 | etot = -9.13334912972516 +171000 ekin = 1.53331003043897 | erot = 1.49359459893387 | epot = -12.1602537588717 | etot = -9.13334912949887 +172000 ekin = 1.47676106161376 | erot = 1.56031583407019 | epot = -12.1704260249395 | etot = -9.13334912925556 +173000 ekin = 1.41695754705503 | erot = 1.63848249765388 | epot = -12.188789173044 | etot = -9.13334912833514 +174000 ekin = 1.35937684304463 | erot = 1.72968793645213 | epot = -12.2224139078248 | etot = -9.13334912832799 +175000 ekin = 1.30537540818794 | erot = 1.83369980102236 | epot = -12.2724243375748 | etot = -9.1333491283645 +176000 ekin = 1.25571357800289 | erot = 1.94952726339923 | epot = -12.3385899698484 | etot = -9.1333491284463 +177000 ekin = 1.21104692225301 | erot = 2.07558802224364 | epot = -12.4199840730635 | etot = -9.13334912856686 +178000 ekin = 1.17189512057028 | erot = 2.20976079574622 | epot = -12.5150050450636 | etot = -9.13334912874708 +179000 ekin = 1.13864315857366 | erot = 2.3494989013287 | epot = -12.621491188811 | etot = -9.13334912890866 +180000 ekin = 1.1115662183559 | erot = 2.49234008539987 | epot = -12.7372554328242 | etot = -9.1333491290684 +181000 ekin = 1.09087167613583 | erot = 2.63567357536121 | epot = -12.8598943807494 | etot = -9.13334912925234 +182000 ekin = 1.07675226579839 | erot = 2.77693577183311 | epot = -12.9870371670188 | etot = -9.13334912938731 +183000 ekin = 1.0694229423415 | erot = 2.91405263083417 | epot = -13.1168247026758 | etot = -9.13334912950008 +184000 ekin = 1.06913488705837 | erot = 3.04520163111631 | epot = -13.2476856477696 | etot = -9.13334912959493 +185000 ekin = 1.0761434592279 | erot = 3.1687577292989 | epot = -13.3782503182119 | etot = -9.13334912968511 +186000 ekin = 1.09060563376751 | erot = 3.28317984154817 | epot = -13.5071346051096 | etot = -9.13334912979391 +187000 ekin = 1.11239929858152 | erot = 3.38683780589046 | epot = -13.6325862344238 | etot = -9.13334912995179 +188000 ekin = 1.14088837562649 | erot = 3.47780595660469 | epot = -13.752043462419 | etot = -9.1333491301878 +189000 ekin = 1.17469755695859 | erot = 3.55369218298205 | epot = -13.8617388704563 | etot = -9.13334913051562 +190000 ekin = 1.21158961983354 | erot = 3.61161008256034 | epot = -13.9565488333125 | etot = -9.13334913091859 +191000 ekin = 1.24837558083747 | erot = 3.64780345127522 | epot = -14.0295281634879 | etot = -9.13334913137525 +192000 ekin = 1.28102311682986 | erot = 3.65810395428969 | epot = -14.072476202787 | etot = -9.13334913166741 +193000 ekin = 1.30598320817013 | erot = 3.64139295006481 | epot = -14.0807252900248 | etot = -9.1333491317899 +194000 ekin = 1.32049648836661 | erot = 3.59844552363031 | epot = -14.0522911436922 | etot = -9.13334913169526 +195000 ekin = 1.32298604774318 | erot = 3.53212928134951 | epot = -13.9884644604293 | etot = -9.13334913133662 +196000 ekin = 1.31323645162616 | erot = 3.44751612705317 | epot = -13.8941017095236 | etot = -9.13334913084423 +197000 ekin = 1.2922893469819 | erot = 3.35072340322514 | epot = -13.7763618804991 | etot = -9.13334913029208 +198000 ekin = 1.26212633786675 | erot = 3.24789114382014 | epot = -13.6433666114233 | etot = -9.13334912973641 +199000 ekin = 1.22527047461754 | erot = 3.14483705467229 | epot = -13.5034566585633 | etot = -9.1333491292735 +200000 ekin = 1.18441799207269 | erot = 3.04594245963017 | epot = -13.3637095806219 | etot = -9.13334912891904 +201000 ekin = 1.14216630511971 | erot = 2.95390025492375 | epot = -13.2294156887273 | etot = -9.13334912868379 +202000 ekin = 1.10084220211764 | erot = 2.86987712396365 | epot = -13.1040684546434 | etot = -9.13334912856213 +203000 ekin = 1.06240856569024 | erot = 2.79366067226848 | epot = -12.9894183664997 | etot = -9.13334912854095 +204000 ekin = 1.02841768821225 | erot = 2.72389144275529 | epot = -12.8856582595718 | etot = -9.13334912860426 +205000 ekin = 0.999988405220766 | erot = 2.65832732458335 | epot = -12.7916648585388 | etot = -9.13334912873468 +206000 ekin = 0.977799621225092 | erot = 2.59412391514213 | epot = -12.7052726652796 | etot = -9.13334912891242 +207000 ekin = 0.962105653965326 | erot = 2.52813792126146 | epot = -12.6235927043397 | etot = -9.13334912911289 +208000 ekin = 0.952783648018753 | erot = 2.45726642892344 | epot = -12.5433992062486 | etot = -9.13334912930642 +209000 ekin = 0.949416945748423 | erot = 2.37882137049759 | epot = -12.4615874457066 | etot = -9.13334912946056 +210000 ekin = 0.951402263215106 | erot = 2.29090939419268 | epot = -12.3756607869543 | etot = -9.13334912954655 +211000 ekin = 0.958051952077502 | erot = 2.19275562021938 | epot = -12.2841567018438 | etot = -9.13334912954694 +212000 ekin = 0.968659667700392 | erot = 2.08489619855889 | epot = -12.1869049957199 | etot = -9.1333491294606 +213000 ekin = 0.982515908119897 | erot = 1.96918422281075 | epot = -12.0850492602326 | etot = -9.133349129302 +214000 ekin = 0.998888701919718 | erot = 1.84860041862004 | epot = -11.9808382496358 | etot = -9.13334912909602 +215000 ekin = 1.01700134912567 | erot = 1.72690897492254 | epot = -11.8772594529195 | etot = -9.1333491288713 +216000 ekin = 1.03603050122455 | erot = 1.60822693577902 | epot = -11.7776065656588 | etot = -9.1333491286552 +217000 ekin = 1.05512477228475 | erot = 1.49657917533865 | epot = -11.6850530760952 | etot = -9.13334912847181 +218000 ekin = 1.07342860744192 | erot = 1.39550092670239 | epot = -11.6022786624838 | etot = -9.13334912833947 +219000 ekin = 1.09009860355586 | erot = 1.30773521951603 | epot = -11.531182951341 | etot = -9.13334912826909 +220000 ekin = 1.10431207607362 | erot = 1.23505496062922 | epot = -11.4727161649658 | etot = -9.13334912826295 +221000 ekin = 1.1152771799306 | erot = 1.17821867809274 | epot = -11.4268449863378 | etot = -9.13334912831449 +222000 ekin = 1.12225437592988 | erot = 1.13704823944158 | epot = -11.3926517437815 | etot = -9.13334912841 +223000 ekin = 1.12459297621428 | erot = 1.11060060825111 | epot = -11.3685427129971 | etot = -9.13334912853171 +224000 ekin = 1.12177911879634 | erot = 1.09739625543922 | epot = -11.352524502896 | etot = -9.1333491286604 +225000 ekin = 1.11348637905772 | erot = 1.09566402531927 | epot = -11.3424995331557 | etot = -9.13334912877874 +226000 ekin = 1.09961800000724 | erot = 1.10360909760937 | epot = -11.336576226485 | etot = -9.13334912886838 +227000 ekin = 1.08033165066238 | erot = 1.11952730043402 | epot = -11.3332080800318 | etot = -9.13334912893538 +228000 ekin = 1.056046028728 | erot = 1.14187865421858 | epot = -11.3312738119169 | etot = -9.13334912897035 +229000 ekin = 1.02742418663527 | erot = 1.16938489301674 | epot = -11.3301582086284 | etot = -9.13334912897636 +230000 ekin = 0.995339184991783 | erot = 1.20102048198616 | epot = -11.3297087959367 | etot = -9.13334912895879 +231000 ekin = 0.960829492708881 | erot = 1.23597735762307 | epot = -11.3301559792542 | etot = -9.13334912892228 +232000 ekin = 0.925050432735401 | erot = 1.27360958612393 | epot = -11.3320091477352 | etot = -9.13334912887592 +233000 ekin = 0.889225435959866 | erot = 1.31337910210641 | epot = -11.3359536668891 | etot = -9.13334912882285 +234000 ekin = 0.854600006628788 | erot = 1.35483402381932 | epot = -11.3427831592146 | etot = -9.13334912876651 +235000 ekin = 0.822390924845208 | erot = 1.39757430015849 | epot = -11.3533143537192 | etot = -9.13334912871546 +236000 ekin = 0.793732848711787 | erot = 1.4412143339908 | epot = -11.3682963113761 | etot = -9.13334912867351 +237000 ekin = 0.769632191219323 | erot = 1.48535644446078 | epot = -11.3883377643262 | etot = -9.13334912864607 +238000 ekin = 0.75091899336586 | erot = 1.52956143549222 | epot = -11.4138295574954 | etot = -9.13334912863731 +239000 ekin = 0.738206267496961 | erot = 1.57333361162157 | epot = -11.4448890077674 | etot = -9.13334912864883 +240000 ekin = 0.731862193743725 | erot = 1.6161314997423 | epot = -11.4813428221651 | etot = -9.13334912867903 +241000 ekin = 0.731999328001734 | erot = 1.6574109045686 | epot = -11.522759361293 | etot = -9.13334912872263 +242000 ekin = 0.738482620156991 | erot = 1.69669130986306 | epot = -11.5685230587936 | etot = -9.1333491287736 +243000 ekin = 0.750955042325049 | erot = 1.73364929482319 | epot = -11.6179534659678 | etot = -9.13334912881953 +244000 ekin = 0.768877080466275 | erot = 1.76822360275613 | epot = -11.6704498120764 | etot = -9.13334912885403 +245000 ekin = 0.791573929294317 | erot = 1.8006804512131 | epot = -11.7256035093787 | etot = -9.13334912887131 +246000 ekin = 0.818282914271255 | erot = 1.83164107445169 | epot = -11.7832731175934 | etot = -9.13334912887047 +247000 ekin = 0.848193621601422 | erot = 1.8620509655523 | epot = -11.8435937160095 | etot = -9.13334912885574 +248000 ekin = 0.880474358635257 | erot = 1.89308546777779 | epot = -11.9069089552494 | etot = -9.13334912883634 +249000 ekin = 0.914280881219071 | erot = 1.92599713223872 | epot = -11.9736271422835 | etot = -9.13334912882575 +250000 ekin = 0.94874673071633 | erot = 1.96192054843713 | epot = -12.0440164079935 | etot = -9.13334912884 +251000 ekin = 0.982959063854246 | erot = 2.00165977259888 | epot = -12.1179679653479 | etot = -9.13334912889475 +252000 ekin = 1.0159294824985 | erot = 2.04549252396353 | epot = -12.1947711354629 | etot = -9.13334912900091 +253000 ekin = 1.04657777483982 | erot = 2.0930344130595 | epot = -12.2729613170591 | etot = -9.13334912915976 +254000 ekin = 1.0737354175508 | erot = 2.14319803018439 | epot = -12.3502825770981 | etot = -9.13334912936293 +255000 ekin = 1.09620163163036 | erot = 2.1943096672054 | epot = -12.4238604284173 | etot = -9.1333491295815 +256000 ekin = 1.11287206428163 | erot = 2.24438579427434 | epot = -12.4906069883387 | etot = -9.1333491297827 +257000 ekin = 1.12287782510643 | erot = 2.29146665865411 | epot = -12.5476936136919 | etot = -9.13334912993136 +258000 ekin = 1.12572293500286 | erot = 2.33396623628278 | epot = -12.5930383012896 | etot = -9.13334913000396 +259000 ekin = 1.12139026023667 | erot = 2.37095948468564 | epot = -12.625698874911 | etot = -9.13334912998872 +260000 ekin = 1.11036122819352 | erot = 2.40229658115407 | epot = -12.6460069392476 | etot = -9.13334912990001 +261000 ekin = 1.09354805445105 | erot = 2.42847877902947 | epot = -12.6553759632427 | etot = -9.13334912976214 +262000 ekin = 1.07216031825818 | erot = 2.45046938603056 | epot = -12.6559788338926 | etot = -9.13334912960391 +263000 ekin = 1.04754368718327 | erot = 2.46943297797226 | epot = -12.6503257946122 | etot = -9.13334912945668 +264000 ekin = 1.02102495133862 | erot = 2.4864784463718 | epot = -12.6408525270506 | etot = -9.13334912934016 +265000 ekin = 0.993788783443946 | erot = 2.5024706313643 | epot = -12.629608544077 | etot = -9.13334912926878 +266000 ekin = 0.966800247930228 | erot = 2.51790683905048 | epot = -12.6180562162305 | etot = -9.13334912924975 +267000 ekin = 0.94078424945952 | erot = 2.53283827184844 | epot = -12.6069716505897 | etot = -9.13334912928175 +268000 ekin = 0.916272152394679 | erot = 2.54684612152533 | epot = -12.5964674032731 | etot = -9.13334912935312 +269000 ekin = 0.893722172477494 | erot = 2.55907244306974 | epot = -12.5861437450346 | etot = -9.13334912948737 +270000 ekin = 0.873709285129105 | erot = 2.56799722891236 | epot = -12.5750556436018 | etot = -9.13334912956034 +271000 ekin = 0.857156433251675 | erot = 2.57226369508363 | epot = -12.5627692579079 | etot = -9.13334912957259 +272000 ekin = 0.845541083724106 | erot = 2.57096110909458 | epot = -12.5498513223267 | etot = -9.13334912950806 +273000 ekin = 0.840983736969804 | erot = 2.56364270819377 | epot = -12.5379755745175 | etot = -9.13334912935396 +274000 ekin = 0.846103061110532 | erot = 2.55054497183587 | epot = -12.5299971620894 | etot = -9.13334912914304 +275000 ekin = 0.863570741244998 | erot = 2.53260377851043 | epot = -12.5295236486812 | etot = -9.13334912892575 +276000 ekin = 0.895419299415327 | erot = 2.5111464501477 | epot = -12.5399148783705 | etot = -9.13334912880747 +277000 ekin = 0.942302359418886 | erot = 2.48734970425681 | epot = -12.5630011925122 | etot = -9.13334912883649 +278000 ekin = 1.002990699416 | erot = 2.46199112036415 | epot = -12.5983309488098 | etot = -9.13334912902969 +279000 ekin = 1.07434561589273 | erot = 2.43529774590776 | epot = -12.6429924911398 | etot = -9.13334912933935 +280000 ekin = 1.15182340984047 | erot = 2.40711596365535 | epot = -12.6922885031803 | etot = -9.13334912968444 +281000 ekin = 1.23030856581836 | erot = 2.37726964751256 | epot = -12.7409273433239 | etot = -9.13334912999297 +282000 ekin = 1.30483974879791 | erot = 2.34551973870794 | epot = -12.7837086176988 | etot = -9.13334913019294 +283000 ekin = 1.37151257999464 | erot = 2.31231452819903 | epot = -12.8171762384381 | etot = -9.13334913024448 +284000 ekin = 1.42789685319405 | erot = 2.27901843146221 | epot = -12.8402644148115 | etot = -9.13334913015527 +285000 ekin = 1.47299679574484 | erot = 2.24762833985835 | epot = -12.8539742655638 | etot = -9.1333491299606 +286000 ekin = 1.50701906587717 | erot = 2.22050056283345 | epot = -12.8608687584215 | etot = -9.13334912971088 +287000 ekin = 1.53099472144781 | erot = 2.19999584806517 | epot = -12.864339698972 | etot = -9.13334912945897 +288000 ekin = 1.54636449768891 | erot = 2.18811490987512 | epot = -12.8678285368147 | etot = -9.13334912925069 +289000 ekin = 1.5546116349122 | erot = 2.18618804174371 | epot = -12.8741488057733 | etot = -9.13334912911742 +290000 ekin = 1.55699428674689 | erot = 2.19466879450611 | epot = -12.8850122103266 | etot = -9.13334912907358 +291000 ekin = 1.55439775255667 | erot = 2.21306131818002 | epot = -12.9008081998533 | etot = -9.13334912911663 +292000 ekin = 1.54729960240284 | erot = 2.23998314422001 | epot = -12.9206318758538 | etot = -9.133349129231 +293000 ekin = 1.53582108608433 | erot = 2.27333490842391 | epot = -12.9425051239025 | etot = -9.13334912939425 +294000 ekin = 1.51982864506212 | erot = 2.31049721096887 | epot = -12.9636749856262 | etot = -9.13334912959518 +295000 ekin = 1.49905154213373 | erot = 2.34851873983962 | epot = -12.9809194117667 | etot = -9.13334912979334 +296000 ekin = 1.4731936480285 | erot = 2.38443281021098 | epot = -12.9909755882221 | etot = -9.13334912998259 +297000 ekin = 1.44203124546029 | erot = 2.41536854589973 | epot = -12.9907489215099 | etot = -9.13334913014992 +298000 ekin = 1.40549976702148 | erot = 2.43867409046127 | epot = -12.9775229877653 | etot = -9.13334913028256 +299000 ekin = 1.36377241662864 | erot = 2.4520487180048 | epot = -12.9491702650004 | etot = -9.13334913036692 +300000 ekin = 1.31732711912216 | erot = 2.45368408092609 | epot = -12.9043603304391 | etot = -9.13334913039084 +301000 ekin = 1.26699022414775 | erot = 2.44240353914634 | epot = -12.8427428936402 | etot = -9.13334913034613 +302000 ekin = 1.21394210637208 | erot = 2.41777278593002 | epot = -12.7650640225336 | etot = -9.13334913023146 +303000 ekin = 1.15967414429375 | erot = 2.38015189683698 | epot = -12.6731751711849 | etot = -9.13334913005414 +304000 ekin = 1.1058972625133 | erot = 2.33066939618209 | epot = -12.5699157885246 | etot = -9.13334912982919 +305000 ekin = 1.05441504199289 | erot = 2.27111808933752 | epot = -12.4588822609065 | etot = -9.13334912957608 +306000 ekin = 1.00698421397174 | erot = 2.20379218514098 | epot = -12.3441255284277 | etot = -9.13334912931499 +307000 ekin = 0.965188337627758 | erot = 2.13129764385454 | epot = -12.2298351105455 | etot = -9.13334912906317 +308000 ekin = 0.930345631944655 | erot = 2.05636814615613 | epot = -12.1200629069335 | etot = -9.13334912883274 +309000 ekin = 0.903461768093119 | erot = 1.98167791132915 | epot = -12.0184888080546 | etot = -9.13334912863236 +310000 ekin = 0.885228515008137 | erot = 1.90967870211614 | epot = -11.928256345589 | etot = -9.13334912846471 +311000 ekin = 0.876047647700593 | erot = 1.84263812610081 | epot = -11.8520349021336 | etot = -9.1333491283322 +312000 ekin = 0.876068182199119 | erot = 1.78248869456911 | epot = -11.7919060050066 | etot = -9.13334912823841 +313000 ekin = 0.885223985970029 | erot = 1.73072892882235 | epot = -11.7493020429815 | etot = -9.13334912818911 +314000 ekin = 0.903258342515253 | erot = 1.68832066988359 | epot = -11.7249281405904 | etot = -9.13334912819159 +315000 ekin = 0.929731391718592 | erot = 1.65558558099713 | epot = -11.7186661009688 | etot = -9.13334912825309 +316000 ekin = 0.964013828970858 | erot = 1.63211973509021 | epot = -11.7294826924394 | etot = -9.1333491283783 +317000 ekin = 1.00527629211699 | erot = 1.61675326466453 | epot = -11.7553786853479 | etot = -9.1333491285664 +318000 ekin = 1.05248736450163 | erot = 1.60758570940549 | epot = -11.7934222027153 | etot = -9.13334912880819 +319000 ekin = 1.1044333286817 | erot = 1.60212494474497 | epot = -11.8399074025109 | etot = -9.13334912908421 +320000 ekin = 1.1597692492087 | erot = 1.59754526105393 | epot = -11.8906636396272 | etot = -9.13334912936456 +321000 ekin = 1.2171035230572 | erot = 1.5910555451816 | epot = -11.9415081978521 | etot = -9.13334912961331 +322000 ekin = 1.27510751189521 | erot = 1.58033324923083 | epot = -11.9887898909203 | etot = -9.13334912979421 +323000 ekin = 1.33263084645762 | erot = 1.56394390937339 | epot = -12.0299238857107 | etot = -9.13334912987968 +324000 ekin = 1.38879590712265 | erot = 1.54164678485237 | epot = -12.063791821834 | etot = -9.13334912985893 +325000 ekin = 1.44304623679759 | erot = 1.51450056885262 | epot = -12.0908959353912 | etot = -9.13334912974094 +326000 ekin = 1.49513435445731 | erot = 1.48473073066047 | epot = -12.1132142146707 | etot = -9.13334912955292 +327000 ekin = 1.54505065938393 | erot = 1.4553840086034 | epot = -12.1337837973215 | etot = -9.13334912933419 +328000 ekin = 1.59290981434296 | erot = 1.42984788209339 | epot = -12.1561068255639 | etot = -9.13334912912751 +329000 ekin = 1.63881860975664 | erot = 1.41133335467791 | epot = -12.1835010934064 | etot = -9.1333491289718 +330000 ekin = 1.68274896183131 | erot = 1.40240729591343 | epot = -12.218505386642 | etot = -9.13334912889729 +331000 ekin = 1.72443467169599 | erot = 1.40463116342023 | epot = -12.2624149640395 | etot = -9.1333491289233 +332000 ekin = 1.76330533674359 | erot = 1.41833479327455 | epot = -12.3149892590745 | etot = -9.1333491290564 +333000 ekin = 1.79846823309319 | erot = 1.44253834966228 | epot = -12.3743557120445 | etot = -9.13334912928905 +334000 ekin = 1.82874900591132 | erot = 1.47503277033862 | epot = -12.4371309058477 | etot = -9.13334912959778 +335000 ekin = 1.8527961611585 | erot = 1.51263570197517 | epot = -12.4987809930765 | etot = -9.1333491299428 +336000 ekin = 1.86927630558798 | erot = 1.55160162438179 | epot = -12.5542270602388 | etot = -9.13334913026902 +337000 ekin = 1.87711735413951 | erot = 1.58820049773354 | epot = -12.5986669823879 | etot = -9.13334913051487 +338000 ekin = 1.87574840923178 | erot = 1.61938868722965 | epot = -12.6284862270854 | etot = -9.13334913062394 +339000 ekin = 1.86534866362725 | erot = 1.64338736517895 | epot = -12.642085159367 | etot = -9.13334913056081 +340000 ekin = 1.84695798886992 | erot = 1.66009075059819 | epot = -12.6403978697906 | etot = -9.13334913032249 +341000 ekin = 1.82243969076641 | erot = 1.67114820362656 | epot = -12.6269370243339 | etot = -9.13334912994089 +342000 ekin = 1.79428655955863 | erot = 1.67969211618972 | epot = -12.6073278052237 | etot = -9.13334912947535 +343000 ekin = 1.76531632972518 | erot = 1.68978090506938 | epot = -12.5884463637906 | etot = -9.13334912899607 +344000 ekin = 1.73833039739252 | erot = 1.70570000747066 | epot = -12.5773795334329 | etot = -9.13334912856973 +345000 ekin = 1.71580589060231 | erot = 1.73127559556374 | epot = -12.5804306144146 | etot = -9.13334912824853 +346000 ekin = 1.69966353097544 | erot = 1.76931234934783 | epot = -12.6023250083902 | etot = -9.13334912806694 +347000 ekin = 1.69112042623226 | erot = 1.82120184302293 | epot = -12.645671397299 | etot = -9.13334912804384 +348000 ekin = 1.69061396982694 | erot = 1.88669704033623 | epot = -12.7106601383494 | etot = -9.13334912818626 +349000 ekin = 1.69777681788133 | erot = 1.96382926866199 | epot = -12.794955215034 | etot = -9.13334912849066 +350000 ekin = 1.71145115010181 | erot = 2.04895591402545 | epot = -12.8937561930696 | etot = -9.13334912894229 +351000 ekin = 1.72974629646103 | erot = 2.13695636910498 | epot = -13.0000517950758 | etot = -9.13334912950983 +352000 ekin = 1.75015893903866 | erot = 2.22162008456598 | epot = -13.1051281537444 | etot = -9.13334913013976 +353000 ekin = 1.76978034905491 | erot = 2.29627029645961 | epot = -13.1993997762708 | etot = -9.13334913075623 +354000 ekin = 1.78560210911906 | erot = 2.35462017023395 | epot = -13.2735714106196 | etot = -9.13334913126658 +355000 ekin = 1.79489785472806 | erot = 2.39176336004141 | epot = -13.3200103463507 | etot = -9.13334913158127 +356000 ekin = 1.79561393246573 | erot = 2.40509186859492 | epot = -13.3340549326994 | etot = -9.13334913163879 +357000 ekin = 1.78667091072634 | erot = 2.39487614134892 | epot = -13.3148961835031 | etot = -9.13334913142788 +358000 ekin = 1.76810167230531 | erot = 2.36429897994129 | epot = -13.2657497831711 | etot = -9.13334913092448 +359000 ekin = 1.74170569044722 | erot = 2.31907684809606 | epot = -13.1941316689281 | etot = -9.13334913038481 +360000 ekin = 1.70943632676222 | erot = 2.26611368397256 | epot = -13.1088991405414 | etot = -9.13334912980664 +361000 ekin = 1.67315005965478 | erot = 2.21234166615806 | epot = -13.018840855099 | etot = -9.13334912928617 +362000 ekin = 1.63480994001595 | erot = 2.16376887379898 | epot = -12.9319279427065 | etot = -9.13334912889153 +363000 ekin = 1.59622606057555 | erot = 2.12469986683813 | epot = -12.8542750560706 | etot = -9.13334912865692 +364000 ekin = 1.5589020583379 | erot = 2.09734631559819 | epot = -12.7895975025215 | etot = -9.13334912858545 +365000 ekin = 1.52397421076772 | erot = 2.08181308416711 | epot = -12.7391364235913 | etot = -9.13334912865645 +366000 ekin = 1.49221260734006 | erot = 2.07639009796189 | epot = -12.701951834135 | etot = -9.13334912883309 +367000 ekin = 1.46405952364948 | erot = 2.07805510122142 | epot = -12.6754637539433 | etot = -9.13334912907236 +368000 ekin = 1.43967726932382 | erot = 2.08307216057574 | epot = -12.6560985592331 | etot = -9.13334912933359 +369000 ekin = 1.41899010811481 | erot = 2.08756917147258 | epot = -12.6399084091724 | etot = -9.13334912958505 +370000 ekin = 1.40171557356767 | erot = 2.08800173652873 | epot = -12.6230664399019 | etot = -9.13334912980549 +371000 ekin = 1.38739280854876 | erot = 2.08146226240639 | epot = -12.6022042009371 | etot = -9.13334912998193 +372000 ekin = 1.375423403086 | erot = 2.06585193702358 | epot = -12.5746244702138 | etot = -9.13334913010421 +373000 ekin = 1.36513752357924 | erot = 2.03996886737186 | epot = -12.5384555211132 | etot = -9.13334913016208 +374000 ekin = 1.35583949105185 | erot = 2.00351975772513 | epot = -12.4927083789465 | etot = -9.13334913016951 +375000 ekin = 1.3469415771146 | erot = 1.95716038268622 | epot = -12.4374510898688 | etot = -9.13334913006802 +376000 ekin = 1.33814968105267 | erot = 1.90258032253411 | epot = -12.374079133484 | etot = -9.1333491298972 +377000 ekin = 1.32936261120809 | erot = 1.84227265725305 | epot = -12.3049843981379 | etot = -9.13334912967674 +378000 ekin = 1.32063159991346 | erot = 1.77926043319111 | epot = -12.2332411625435 | etot = -9.13334912943897 +379000 ekin = 1.31208340368852 | erot = 1.71672941783702 | epot = -12.1621619507414 | etot = -9.13334912921587 +380000 ekin = 1.30384179784202 | erot = 1.65764204155844 | epot = -12.0948329684338 | etot = -9.13334912903333 +381000 ekin = 1.29657917475819 | erot = 1.60487100826734 | epot = -12.0347993118452 | etot = -9.1333491288197 +382000 ekin = 1.29092190134678 | erot = 1.56061067707121 | epot = -11.9848817072432 | etot = -9.13334912882517 +383000 ekin = 1.28620909068409 | erot = 1.52536833770036 | epot = -11.9449265572231 | etot = -9.13334912883862 +384000 ekin = 1.28205683099616 | erot = 1.49922806168849 | epot = -11.9146340215161 | etot = -9.13334912883142 +385000 ekin = 1.27850478017856 | erot = 1.48216189144843 | epot = -11.8940158004142 | etot = -9.13334912878723 +386000 ekin = 1.27603762173984 | erot = 1.47423730493031 | epot = -11.8836240553802 | etot = -9.13334912871007 +387000 ekin = 1.27548287271899 | erot = 1.47565716104753 | epot = -11.8844891623902 | etot = -9.13334912862373 +388000 ekin = 1.27780044585774 | erot = 1.48660964097436 | epot = -11.8977592153985 | etot = -9.13334912856639 +389000 ekin = 1.28381262703564 | erot = 1.50697425852414 | epot = -11.9241360141384 | etot = -9.13334912857858 +390000 ekin = 1.29393930260842 | erot = 1.5359803506825 | epot = -11.9632687819857 | etot = -9.13334912869483 +391000 ekin = 1.30800074456097 | erot = 1.57190984924444 | epot = -12.0132597227344 | etot = -9.13334912892897 +392000 ekin = 1.32513099179446 | erot = 1.61197584867697 | epot = -12.0704559697433 | etot = -9.13334912927191 +393000 ekin = 1.34382543000147 | erot = 1.65241448883368 | epot = -12.1295890485249 | etot = -9.13334912968977 +394000 ekin = 1.36212102398643 | erot = 1.68881012624722 | epot = -12.1842802803624 | etot = -9.13334913012874 +395000 ekin = 1.37788072140321 | erot = 1.7166159305402 | epot = -12.2278457824674 | etot = -9.133349130524 +396000 ekin = 1.3891315451241 | erot = 1.73181112618322 | epot = -12.2542918021046 | etot = -9.13334913079729 +397000 ekin = 1.39439357479747 | erot = 1.73153617599057 | epot = -12.2592788817204 | etot = -9.13334913093237 +398000 ekin = 1.39293904659196 | erot = 1.71441550438758 | epot = -12.2407036818553 | etot = -9.13334913087581 +399000 ekin = 1.38493174777447 | erot = 1.68094766350892 | epot = -12.1992285419451 | etot = -9.13334913066174 +400000 ekin = 1.37142116074107 | erot = 1.63330764197893 | epot = -12.1380779330254 | etot = -9.13334913030538 +401000 ekin = 1.35412991252456 | erot = 1.57501044311705 | epot = -12.0624894855338 | etot = -9.13334912989223 +402000 ekin = 1.33517991856915 | erot = 1.51048364980033 | epot = -11.9790126977739 | etot = -9.13334912940442 +403000 ekin = 1.31709653187286 | erot = 1.44458891478893 | epot = -11.8950345756002 | etot = -9.1333491289384 +404000 ekin = 1.30234590493894 | erot = 1.38198365576712 | epot = -11.8176786892411 | etot = -9.13334912853505 +405000 ekin = 1.29301391716292 | erot = 1.32673455588809 | epot = -11.7530976012888 | etot = -9.13334912823777 +406000 ekin = 1.2906546746281 | erot = 1.28204116436323 | epot = -11.7060449670169 | etot = -9.13334912802553 +407000 ekin = 1.29643237294816 | erot = 1.25006436588362 | epot = -11.6798458667507 | etot = -9.13334912791893 +408000 ekin = 1.31094700615268 | erot = 1.23190986721473 | epot = -11.6762060012832 | etot = -9.13334912791582 +409000 ekin = 1.33422438303379 | erot = 1.2276348975221 | epot = -11.6952084085706 | etot = -9.13334912801469 +410000 ekin = 1.36572014154963 | erot = 1.23628017302459 | epot = -11.7353494427862 | etot = -9.13334912821197 +411000 ekin = 1.40432668760761 | erot = 1.25592548503539 | epot = -11.7936013011441 | etot = -9.13334912850106 +412000 ekin = 1.44839088645853 | erot = 1.28379672627828 | epot = -11.8655367416044 | etot = -9.1333491288676 +413000 ekin = 1.49576795241833 | erot = 1.31646032748912 | epot = -11.9455774091907 | etot = -9.13334912928325 +414000 ekin = 1.54394920889439 | erot = 1.35014055217853 | epot = -12.0274388907764 | etot = -9.13334912970352 +415000 ekin = 1.59029421705134 | erot = 1.38116660571177 | epot = -12.1048099528334 | etot = -9.1333491300703 +416000 ekin = 1.63235973909082 | erot = 1.40649922749302 | epot = -12.1722080969089 | etot = -9.13334913032505 +417000 ekin = 1.66825800489195 | erot = 1.42422016761186 | epot = -12.2258273029357 | etot = -9.13334913043192 +418000 ekin = 1.69693219837217 | erot = 1.43381449957501 | epot = -12.2640958283216 | etot = -9.13334913037439 +419000 ekin = 1.71824951894772 | erot = 1.43620625779646 | epot = -12.2878049069281 | etot = -9.13334913018396 +420000 ekin = 1.73288337430552 | erot = 1.43350825350801 | epot = -12.2997407577245 | etot = -9.13334912991093 +421000 ekin = 1.74204129532364 | erot = 1.42856028674966 | epot = -12.3039507116832 | etot = -9.13334912960995 +422000 ekin = 1.747137018077 | erot = 1.42445618730832 | epot = -12.3049423347126 | etot = -9.13334912932731 +423000 ekin = 1.74949063384699 | erot = 1.42413436044387 | epot = -12.306974123395 | etot = -9.1333491291041 +424000 ekin = 1.75009754642992 | erot = 1.43005641925135 | epot = -12.3135030946279 | etot = -9.13334912894662 +425000 ekin = 1.74947257256707 | erot = 1.444124008023 | epot = -12.3269457094739 | etot = -9.13334912888379 +426000 ekin = 1.69664946387304 | erot = 1.40011304962389 | epot = -12.2301116345961 | etot = -9.13334912109913 +427000 ekin = 1.76448154346204 | erot = 1.46695774970338 | epot = -12.3647884699843 | etot = -9.13334917681884 +428000 ekin = 1.77864040382746 | erot = 1.51204937412204 | epot = -12.4240389057571 | etot = -9.13334912780757 +429000 ekin = 1.77744254090666 | erot = 1.55645173379844 | epot = -12.4672434028093 | etot = -9.13334912810418 +430000 ekin = 1.7686448171393 | erot = 1.60567169371135 | epot = -12.5076656392882 | etot = -9.13334912843752 +431000 ekin = 1.75041443993065 | erot = 1.656556385141 | epot = -12.5403199538331 | etot = -9.13334912876141 +432000 ekin = 1.72143753020943 | erot = 1.70559294341285 | epot = -12.5603796026436 | etot = -9.13334912902135 +433000 ekin = 1.68129756274214 | erot = 1.74934007551085 | epot = -12.5639867674179 | etot = -9.13334912916489 +434000 ekin = 1.63077650979966 | erot = 1.78490039303256 | epot = -12.5490260319869 | etot = -9.13334912915467 +435000 ekin = 1.57198882084486 | erot = 1.81033246556167 | epot = -12.515670415387 | etot = -9.13334912898049 +436000 ekin = 1.50828072851469 | erot = 1.82489908961086 | epot = -12.4665289467905 | etot = -9.13334912866496 +437000 ekin = 1.44388315301224 | erot = 1.82908776307999 | epot = -12.4063200443506 | etot = -9.13334912825842 +438000 ekin = 1.38337900429711 | erot = 1.82441107452547 | epot = -12.3411392066475 | etot = -9.13334912782494 +439000 ekin = 1.33110407576218 | erot = 1.81306694504111 | epot = -12.2775201482279 | etot = -9.13334912742462 +440000 ekin = 1.29061754888995 | erot = 1.797574755084 | epot = -12.221541431074 | etot = -9.1333491271001 +441000 ekin = 1.26434687832149 | erot = 1.7804860060744 | epot = -12.178182011266 | etot = -9.13334912687011 +442000 ekin = 1.25344985037915 | erot = 1.76421040799475 | epot = -12.1510093851077 | etot = -9.13334912673382 +443000 ekin = 1.25787308938395 | erot = 1.7509340047674 | epot = -12.1421562208302 | etot = -9.13334912667889 +444000 ekin = 1.27654491138783 | erot = 1.74256727852053 | epot = -12.1524613166015 | etot = -9.13334912669317 +445000 ekin = 1.30762960642458 | erot = 1.74066161517062 | epot = -12.1816403483642 | etot = -9.13334912676901 +446000 ekin = 1.34878485335209 | erot = 1.74626611357119 | epot = -12.2284000938274 | etot = -9.13334912690415 +447000 ekin = 1.39739993763723 | erot = 1.75974793458104 | epot = -12.2904969993182 | etot = -9.13334912709987 +448000 ekin = 1.45076649190894 | erot = 1.78060717934165 | epot = -12.3647227986027 | etot = -9.13334912735207 +449000 ekin = 1.50623999605352 | erot = 1.80738848344728 | epot = -12.4469776071503 | etot = -9.13334912764947 +450000 ekin = 1.56138908054594 | erot = 1.83773497344371 | epot = -12.5324731819605 | etot = -9.13334912797084 +451000 ekin = 1.61412412964519 | erot = 1.86859865234448 | epot = -12.6160719102763 | etot = -9.13334912828666 +452000 ekin = 1.66280931630107 | erot = 1.896585480364 | epot = -12.6927439252279 | etot = -9.13334912856284 +453000 ekin = 1.70634971637084 | erot = 1.91837476586823 | epot = -12.7580736110105 | etot = -9.13334912877139 +454000 ekin = 1.74423056750362 | erot = 1.93111374790659 | epot = -12.8086934443054 | etot = -9.13334912889515 +455000 ekin = 1.77648988409882 | erot = 1.93270291378201 | epot = -12.8425419268134 | etot = -9.13334912893253 +456000 ekin = 1.80361911556738 | erot = 1.92192628287829 | epot = -12.8588945273419 | etot = -9.1333491288962 +457000 ekin = 1.8264001670622 | erot = 1.89842961389973 | epot = -12.8581789097702 | etot = -9.13334912880823 +458000 ekin = 1.84570455025944 | erot = 1.86259298695776 | epot = -12.8416466659122 | etot = -9.13334912869503 +459000 ekin = 1.86229070170956 | erot = 1.8153534231518 | epot = -12.8109932534391 | etot = -9.13334912857775 +460000 ekin = 1.87663848085872 | erot = 1.75803306182823 | epot = -12.7680206711605 | etot = -9.13334912847359 +461000 ekin = 1.88883864523193 | erot = 1.6921974638434 | epot = -12.7143852374645 | etot = -9.13334912838912 +462000 ekin = 1.89856203652303 | erot = 1.61956678027482 | epot = -12.6514779451224 | etot = -9.13334912832454 +463000 ekin = 1.90510221764477 | erot = 1.54196437877891 | epot = -12.5804157246998 | etot = -9.13334912827614 +464000 ekin = 1.90747686786656 | erot = 1.4612799319853 | epot = -12.5021059280867 | etot = -9.13334912823483 +465000 ekin = 1.9045797735616 | erot = 1.37946070091786 | epot = -12.4173896026653 | etot = -9.1333491281858 +466000 ekin = 1.89536572152326 | erot = 1.29851485172206 | epot = -12.3272297013668 | etot = -9.13334912812148 +467000 ekin = 1.87901831709977 | erot = 1.22048659414433 | epot = -12.23285403928 | etot = -9.13334912803586 +468000 ekin = 1.85509917792058 | erot = 1.14739126284092 | epot = -12.1358395686896 | etot = -9.13334912792812 +469000 ekin = 1.82366605107319 | erot = 1.08110787535124 | epot = -12.0381230542268 | etot = -9.13334912780234 +470000 ekin = 1.7853521607561 | erot = 1.02324127043709 | epot = -11.9419425588574 | etot = -9.13334912766423 +471000 ekin = 1.7414105151338 | erot = 0.974982090043943 | epot = -11.8497417326969 | etot = -9.13334912751916 +472000 ekin = 1.69372019705931 | erot = 0.937000644455253 | epot = -11.7640699688863 | etot = -9.13334912737171 +473000 ekin = 1.6447363277097 | erot = 0.909402534932154 | epot = -11.6874879898691 | etot = -9.13334912722722 +474000 ekin = 1.5973499517736 | erot = 0.891755018431853 | epot = -11.6224540973011 | etot = -9.13334912709562 +475000 ekin = 1.55462885495252 | erot = 0.883174765260568 | epot = -11.5711527472047 | etot = -9.13334912699162 +476000 ekin = 1.51944866261163 | erot = 0.882459888569966 | epot = -11.5352576781134 | etot = -9.1333491269318 +477000 ekin = 1.49408243529036 | erot = 0.888250161717261 | epot = -11.5156817239355 | etot = -9.1333491269279 +478000 ekin = 1.47985622585634 | erot = 0.899197335533166 | epot = -11.5124026883716 | etot = -9.13334912698206 +479000 ekin = 1.47695373952855 | erot = 0.914115348457805 | epot = -11.5244182150803 | etot = -9.13334912709393 +480000 ekin = 1.48439477575462 | erot = 0.932072516621168 | epot = -11.5498164196182 | etot = -9.13334912724239 +481000 ekin = 1.50022741217527 | erot = 0.952423999184411 | epot = -11.5860005387821 | etot = -9.13334912742244 +482000 ekin = 1.52172985963446 | erot = 0.97475421184665 | epot = -11.6298331991077 | etot = -9.13334912762659 +483000 ekin = 1.54567018241534 | erot = 0.998770450814866 | epot = -11.6777897610761 | etot = -9.13334912784592 +484000 ekin = 1.5685861472313 | erot = 1.02419763510865 | epot = -11.7261329104088 | etot = -9.1333491280688 +485000 ekin = 1.58707346955127 | erot = 1.05070585623149 | epot = -11.7711284540624 | etot = -9.13334912827961 +486000 ekin = 1.59807103603154 | erot = 1.07788995424692 | epot = -11.8093101187385 | etot = -9.13334912845999 +487000 ekin = 1.59911980804505 | erot = 1.10529931942179 | epot = -11.8377682560599 | etot = -9.13334912859303 +488000 ekin = 1.58856342116736 | erot = 1.13249736396222 | epot = -11.8544099137967 | etot = -9.13334912866709 +489000 ekin = 1.56566142904791 | erot = 1.15911683125798 | epot = -11.8581273889847 | etot = -9.13334912867881 +490000 ekin = 1.53060268554749 | erot = 1.18488502427328 | epot = -11.8488368384543 | etot = -9.13334912863355 +491000 ekin = 1.48443427069566 | erot = 1.20959914015976 | epot = -11.8273825393281 | etot = -9.13334912847264 +492000 ekin = 1.42930345354542 | erot = 1.23291829593324 | epot = -11.7955708778628 | etot = -9.13334912838418 +493000 ekin = 1.3674956414523 | erot = 1.25438544605066 | epot = -11.7552302157787 | etot = -9.13334912827576 +494000 ekin = 1.30137262988138 | erot = 1.27348228002512 | epot = -11.7082040380618 | etot = -9.13334912815528 +495000 ekin = 1.23360970817057 | erot = 1.28954660636107 | epot = -11.6565054425592 | etot = -9.13334912802759 +496000 ekin = 1.16375548640953 | erot = 1.30023195608579 | epot = -11.5973366205401 | etot = -9.13334917804474 +497000 ekin = 1.02574644939849 | erot = 1.24927230426271 | epot = -11.4083678755035 | etot = -9.13334912184225 +498000 ekin = 1.13339044616365 | erot = 1.24939677704376 | epot = -11.5161363891151 | etot = -9.13334916590768 +499000 ekin = 1.1643476239325 | erot = 1.25864673154937 | epot = -11.5563434800381 | etot = -9.13334912455626 +500000 ekin = 1.16768486506762 | erot = 1.25769344443886 | epot = -11.5587274345815 | etot = -9.13334912507499 +501000 ekin = 1.1755989549752 | erot = 1.2503891544258 | epot = -11.559337234304 | etot = -9.13334912490305 +502000 ekin = 1.18926606273897 | erot = 1.23784323633022 | epot = -11.5604584237503 | etot = -9.13334912468111 +503000 ekin = 1.20982408114902 | erot = 1.22204157664311 | epot = -11.565214782232 | etot = -9.13334912443988 +504000 ekin = 1.23811782736999 | erot = 1.20572865378421 | epot = -11.5771956053585 | etot = -9.13334912420434 +505000 ekin = 1.27460966228739 | erot = 1.19199209322131 | epot = -11.59995087951 | etot = -9.13334912400132 +506000 ekin = 1.31928047819545 | erot = 1.18393687677876 | epot = -11.6365664788295 | etot = -9.13334912385525 +507000 ekin = 1.3715770090045 | erot = 1.18435118386581 | epot = -11.6892773166538 | etot = -9.13334912378344 +508000 ekin = 1.43042502721483 | erot = 1.19541187481579 | epot = -11.7591860258242 | etot = -9.13334912379356 +509000 ekin = 1.49431413372792 | erot = 1.21846596295654 | epot = -11.846129220568 | etot = -9.13334912388354 +510000 ekin = 1.56143815899919 | erot = 1.25390781315394 | epot = -11.9486950961969 | etot = -9.13334912404381 +511000 ekin = 1.62985405359467 | erot = 1.30115550673995 | epot = -12.0643586845959 | etot = -9.13334912426124 +512000 ekin = 1.69760948238373 | erot = 1.35871536004307 | epot = -12.1896739669509 | etot = -9.1333491245241 +513000 ekin = 1.76279412854719 | erot = 1.42431355746776 | epot = -12.32045681084 | etot = -9.13334912482506 +514000 ekin = 1.82349978434154 | erot = 1.49507387317791 | epot = -12.4519227826782 | etot = -9.13334912515872 +515000 ekin = 1.87772649131677 | erot = 1.56773414236142 | epot = -12.5788097591923 | etot = -9.1333491255141 +516000 ekin = 1.92332299298482 | erot = 1.63891274675915 | epot = -12.69558486561 | etot = -9.13334912586601 +517000 ekin = 1.95805681102052 | erot = 1.70543998934056 | epot = -12.7968459265345 | etot = -9.1333491261734 +518000 ekin = 1.97984991947006 | erot = 1.76473849815274 | epot = -12.8779375440109 | etot = -9.1333491263881 +519000 ekin = 1.98711819296696 | erot = 1.81518192784922 | epot = -12.9356492472873 | etot = -9.13334912647111 +520000 ekin = 1.97908911077209 | erot = 1.85632478175102 | epot = -12.9687630189357 | etot = -9.13334912641256 +521000 ekin = 1.95594858056403 | erot = 1.88892760796725 | epot = -12.978225314758 | etot = -9.13334912622669 +522000 ekin = 1.91881161738194 | erot = 1.91475582237519 | epot = -12.9669165657085 | etot = -9.1333491259514 +523000 ekin = 1.86954045343306 | erot = 1.93620351350347 | epot = -12.9390930925726 | etot = -9.13334912563611 +524000 ekin = 1.81047332181718 | erot = 1.95582271022186 | epot = -12.8996451573712 | etot = -9.13334912533215 +525000 ekin = 1.74413482435723 | erot = 1.97582576721634 | epot = -12.8533097166606 | etot = -9.13334912508703 +526000 ekin = 1.67297434024948 | erot = 1.99761678040473 | epot = -12.8039402455928 | etot = -9.13334912493856 +527000 ekin = 1.59916865616217 | erot = 2.02141684187625 | epot = -12.7539346229455 | etot = -9.13334912490706 +528000 ekin = 1.52452149634667 | erot = 2.04605877912579 | epot = -12.7039294004615 | etot = -9.13334912498898 +529000 ekin = 1.4504814163804 | erot = 2.06903286947785 | epot = -12.6528634110109 | etot = -9.13334912515263 +530000 ekin = 1.37827485203354 | erot = 2.08683821123061 | epot = -12.5984621886057 | etot = -9.1333491253415 +531000 ekin = 1.30911544825154 | erot = 2.09562136598167 | epot = -12.53808593972 | etot = -9.13334912548683 +532000 ekin = 1.24441932206878 | erot = 2.09198653946278 | epot = -12.4697549870582 | etot = -9.13334912552664 +533000 ekin = 1.18594679653148 | erot = 2.07377924595488 | epot = -12.3930751679106 | etot = -9.13334912542429 +534000 ekin = 1.13581312461376 | erot = 2.04062941960208 | epot = -12.3097916693946 | etot = -9.13334912517874 +535000 ekin = 1.09635528031422 | erot = 1.99411201499615 | epot = -12.2238164201335 | etot = -9.13334912482314 +536000 ekin = 1.06988655695605 | erot = 1.93750945181515 | epot = -12.1407451331851 | etot = -9.13334912441391 +537000 ekin = 1.05839509271265 | erot = 1.87547351818717 | epot = -12.0672177348934 | etot = -9.1333491239936 +538000 ekin = 1.06323891385521 | erot = 1.81331424698605 | epot = -12.0099022845203 | etot = -9.13334912367902 +539000 ekin = 1.08487929969981 | erot = 1.75562392314816 | epot = -11.9738523463418 | etot = -9.13334912349383 +540000 ekin = 1.12268189022981 | erot = 1.70611667318581 | epot = -11.9621476868903 | etot = -9.13334912347465 +541000 ekin = 1.17481105395874 | erot = 1.66717481230911 | epot = -11.9753349899066 | etot = -9.13334912363877 +542000 ekin = 1.23824417790952 | erot = 1.63956314455245 | epot = -12.0111564464417 | etot = -9.13334912397975 +543000 ekin = 1.30892832432068 | erot = 1.62236761446663 | epot = -12.0646450632504 | etot = -9.13334912446311 +544000 ekin = 1.38208514507537 | erot = 1.61318872881518 | epot = -12.1286229989214 | etot = -9.1333491250308 +545000 ekin = 1.45263801176084 | erot = 1.60857948401539 | epot = -12.1945666213831 | etot = -9.1333491256069 +546000 ekin = 1.51570974605567 | erot = 1.60467377472626 | epot = -12.2537326468929 | etot = -9.133349126111 +547000 ekin = 1.56711452712117 | erot = 1.59788800381426 | epot = -12.2983516574103 | etot = -9.13334912647489 +548000 ekin = 1.60376221827898 | erot = 1.58554162816415 | epot = -12.3226529730993 | etot = -9.13334912665618 +549000 ekin = 1.6239104162608 | erot = 1.56625626420984 | epot = -12.3235158071168 | etot = -9.13334912664616 +550000 ekin = 1.62723358008838 | erot = 1.54012357328336 | epot = -12.3007062798175 | etot = -9.13334912644577 +551000 ekin = 1.61471889891529 | erot = 1.50851459570431 | epot = -12.2565826207644 | etot = -9.13334912614485 +552000 ekin = 1.58843016682267 | erot = 1.47348936383955 | epot = -12.1952686564325 | etot = -9.13334912577033 +553000 ekin = 1.55120098109845 | erot = 1.43753302718781 | epot = -12.122083133656 | etot = -9.13334912536972 +554000 ekin = 1.50631636213089 | erot = 1.40318755322937 | epot = -12.0428530403387 | etot = -9.13334912497846 +555000 ekin = 1.4572287898642 | erot = 1.37279698199754 | epot = -11.9633748964818 | etot = -9.13334912462009 +556000 ekin = 1.40732293285075 | erot = 1.3483759063889 | epot = -11.8890479635463 | etot = -9.13334912430663 +557000 ekin = 1.35973750772758 | erot = 1.33157707038824 | epot = -11.8246637021589 | etot = -9.13334912404312 +558000 ekin = 1.31723590732834 | erot = 1.32371628032663 | epot = -11.7743013114869 | etot = -9.13334912383197 +559000 ekin = 1.28211028309013 | erot = 1.32580526483731 | epot = -11.741264671604 | etot = -9.1333491236766 +560000 ekin = 1.25610590404742 | erot = 1.33855626265929 | epot = -11.7280112902901 | etot = -9.13334912358343 +561000 ekin = 1.24035844263181 | erot = 1.36234138770408 | epot = -11.7360489538967 | etot = -9.13334912356079 +562000 ekin = 1.23534624012527 | erot = 1.39711468447578 | epot = -11.7658100482175 | etot = -9.13334912361642 +563000 ekin = 1.24087113988324 | erot = 1.44233150298486 | epot = -11.8165517666192 | etot = -9.13334912375111 +564000 ekin = 1.25609129142956 | erot = 1.4969187586782 | epot = -11.8863591740616 | etot = -9.13334912395381 +565000 ekin = 1.27963015842528 | erot = 1.55937933471346 | epot = -11.9723586173274 | etot = -9.13334912418865 +566000 ekin = 1.30976945418407 | erot = 1.62795664726333 | epot = -12.0710752258958 | etot = -9.13334912444839 +567000 ekin = 1.344698735113 | erot = 1.70073738337239 | epot = -12.1787852431764 | etot = -9.13334912469102 +568000 ekin = 1.38275779930764 | erot = 1.77591787230402 | epot = -12.2920247965167 | etot = -9.13334912490504 +569000 ekin = 1.42260294142294 | erot = 1.85183127902069 | epot = -12.4077833455384 | etot = -9.1333491250948 +570000 ekin = 1.46311433096022 | erot = 1.92670412004672 | epot = -12.5231675763748 | etot = -9.13334912536789 +571000 ekin = 1.50327753328857 | erot = 1.99853100880341 | epot = -12.6351576677733 | etot = -9.13334912568128 +572000 ekin = 1.54192966726581 | erot = 2.06497613729518 | epot = -12.7402549304361 | etot = -9.13334912587511 +573000 ekin = 1.57823855406838 | erot = 2.12427016696112 | epot = -12.835857846987 | etot = -9.13334912595753 +574000 ekin = 1.61207502224081 | erot = 2.17570201380447 | epot = -12.9211261619157 | etot = -9.13334912587043 +575000 ekin = 1.64402582173477 | erot = 2.22028441013993 | epot = -12.9976593575004 | etot = -9.13334912562575 +576000 ekin = 1.67538587678027 | erot = 2.26042238856247 | epot = -13.0691573906338 | etot = -9.13334912529101 +577000 ekin = 1.70789209378595 | erot = 2.29915883242291 | epot = -13.1404000511767 | etot = -9.13334912496781 +578000 ekin = 1.74326819508035 | erot = 2.33909725076145 | epot = -13.2157145705905 | etot = -9.13334912474872 +579000 ekin = 1.7827223183793 | erot = 2.38182643841946 | epot = -13.2978978814936 | etot = -9.13334912469486 +580000 ekin = 1.82652189372618 | erot = 2.42751679139504 | epot = -13.3873878099544 | etot = -9.13334912483318 +581000 ekin = 1.87370675175069 | erot = 2.47480205693684 | epot = -13.4818579338617 | etot = -9.13334912517416 +582000 ekin = 1.92197052578215 | erot = 2.52092715153037 | epot = -13.5762468029727 | etot = -9.13334912566015 +583000 ekin = 1.96774925896673 | erot = 2.56227660801418 | epot = -13.6633749932215 | etot = -9.13334912624057 +584000 ekin = 2.0065737454006 | erot = 2.59498886542612 | epot = -13.7349117376471 | etot = -9.13334912682034 +585000 ekin = 2.03371871575598 | erot = 2.61566274200138 | epot = -13.7827305850398 | etot = -9.1333491272824 +586000 ekin = 2.04507827703247 | erot = 2.62214006251252 | epot = -13.8005674670615 | etot = -9.13334912751656 +587000 ekin = 2.03806243485687 | erot = 2.6141199488886 | epot = -13.7855315112053 | etot = -9.13334912745978 +588000 ekin = 2.01223115184467 | erot = 2.59335030111899 | epot = -13.7389305800891 | etot = -9.13334912712544 +589000 ekin = 1.96942837554751 | erot = 2.56324673362657 | epot = -13.6660242357784 | etot = -9.13334912660433 +590000 ekin = 1.91334419959251 | erot = 2.52801524733212 | epot = -13.5747085729566 | etot = -9.13334912603195 +591000 ekin = 1.84865383331094 | erot = 2.49158313368622 | epot = -13.4735860925327 | etot = -9.13334912553558 +592000 ekin = 1.78006004420174 | erot = 2.45674050608108 | epot = -13.370149675468 | etot = -9.13334912518518 +593000 ekin = 1.71159279762799 | erot = 2.42478693108793 | epot = -13.2697288536947 | etot = -9.13334912497879 +594000 ekin = 1.6463494640605 | erot = 2.39569805900865 | epot = -13.1753966479402 | etot = -9.13334912487103 +595000 ekin = 1.58659479949651 | erot = 2.36854432556728 | epot = -13.088488249883 | etot = -9.13334912481918 +596000 ekin = 1.53398103552138 | erot = 2.34182175784987 | epot = -13.0091519181817 | etot = -9.13334912481045 +597000 ekin = 1.48969441623305 | erot = 2.31355286210216 | epot = -12.9365964031866 | etot = -9.13334912485139 +598000 ekin = 1.45449014891121 | erot = 2.28129539495559 | epot = -12.8691346688093 | etot = -9.13334912494246 +599000 ekin = 1.42868283606617 | erot = 2.24230571379428 | epot = -12.8043376749212 | etot = -9.1333491250608 +600000 ekin = 1.41215819513413 | erot = 2.19421771508927 | epot = -12.7397250351208 | etot = -9.13334912489744 +601000 ekin = 1.40437980064227 | erot = 2.13675092848109 | epot = -12.674479854184 | etot = -9.1333491250606 +602000 ekin = 1.4044246685369 | erot = 2.06863595764279 | epot = -12.6064097512979 | etot = -9.13334912511825 +603000 ekin = 1.41112302449957 | erot = 1.98998056957538 | epot = -12.5344527191462 | etot = -9.13334912507128 +604000 ekin = 1.42310135152474 | erot = 1.90274524322857 | epot = -12.4591957196977 | etot = -9.13334912494436 +605000 ekin = 1.43883447822767 | erot = 1.81030632011133 | epot = -12.3824899231105 | etot = -9.13334912477148 +606000 ekin = 1.45673760095441 | erot = 1.71684240504894 | epot = -12.3069291305871 | etot = -9.1333491245837 +607000 ekin = 1.47529863713372 | erot = 1.62672298753086 | epot = -12.2353707490674 | etot = -9.13334912440278 +608000 ekin = 1.49323166610551 | erot = 1.54399943869127 | epot = -12.1705802290369 | etot = -9.1333491242401 +609000 ekin = 1.50961256615932 | erot = 1.47208306433965 | epot = -12.1150447546085 | etot = -9.13334912410951 +610000 ekin = 1.52396039431504 | erot = 1.41350705715129 | epot = -12.0708165754609 | etot = -9.13334912399459 +611000 ekin = 1.53622860047253 | erot = 1.36992443741221 | epot = -12.0395021618086 | etot = -9.13334912392381 +612000 ekin = 1.54668536626352 | erot = 1.3420536287302 | epot = -12.022088118904 | etot = -9.13334912391032 +613000 ekin = 1.55571309695795 | erot = 1.32960894335998 | epot = -12.0186711642892 | etot = -9.13334912397123 +614000 ekin = 1.56356369221823 | erot = 1.33131277562582 | epot = -12.0282255919648 | etot = -9.1333491241207 +615000 ekin = 1.57013881826772 | erot = 1.34494539761769 | epot = -12.0484333402228 | etot = -9.1333491243374 +616000 ekin = 1.57485681904011 | erot = 1.36757312206254 | epot = -12.0757790657607 | etot = -9.13334912465809 +617000 ekin = 1.57672646781302 | erot = 1.39546251366762 | epot = -12.1055381065033 | etot = -9.13334912502266 +618000 ekin = 1.57456346737885 | erot = 1.42448013453559 | epot = -12.1323927272923 | etot = -9.13334912537787 +619000 ekin = 1.56732946470188 | erot = 1.45059208152766 | epot = -12.1512706718918 | etot = -9.13334912566229 +620000 ekin = 1.55451321753947 | erot = 1.47039334455551 | epot = -12.1582556879147 | etot = -9.13334912581971 +621000 ekin = 1.53644782338443 | erot = 1.48161304590915 | epot = -12.1514099951067 | etot = -9.13334912581315 +622000 ekin = 1.51447783518411 | erot = 1.48347710481868 | epot = -12.1313040656377 | etot = -9.13334912563487 +623000 ekin = 1.4909296073309 | erot = 1.47683215248821 | epot = -12.1011108851279 | etot = -9.13334912530878 +624000 ekin = 1.46886130170089 | erot = 1.46422198591475 | epot = -12.0664324125264 | etot = -9.13334912491077 +625000 ekin = 1.45155188812702 | erot = 1.44918251594185 | epot = -12.034083528553 | etot = -9.1333491244841 +626000 ekin = 1.44224748157969 | erot = 1.43533399591641 | epot = -12.0109306015691 | etot = -9.13334912407302 +627000 ekin = 1.44381530880042 | erot = 1.42638005354647 | epot = -12.003544486083 | etot = -9.13334912373614 +628000 ekin = 1.4583308162018 | erot = 1.42560824875086 | epot = -12.0172881884907 | etot = -9.13334912353806 +629000 ekin = 1.48676985537134 | erot = 1.43535417576979 | epot = -12.0554731546297 | etot = -9.13334912348854 +630000 ekin = 1.52866417049231 | erot = 1.45689184513358 | epot = -12.1189051392522 | etot = -9.13334912362626 +631000 ekin = 1.58193413339033 | erot = 1.49015054897492 | epot = -12.2054338063838 | etot = -9.1333491240185 +632000 ekin = 1.64234851055789 | erot = 1.53357750658868 | epot = -12.3092751416895 | etot = -9.13334912454295 +633000 ekin = 1.70466841197193 | erot = 1.58426390210063 | epot = -12.4222814392228 | etot = -9.13334912515021 +634000 ekin = 1.76318354699534 | erot = 1.63860587790572 | epot = -12.5351385506359 | etot = -9.13334912573484 +635000 ekin = 1.81242625034957 | erot = 1.6930662732065 | epot = -12.6388416497418 | etot = -9.13334912618573 +636000 ekin = 1.84805557838285 | erot = 1.74492785470072 | epot = -12.7263325594988 | etot = -9.13334912641528 +637000 ekin = 1.86755595284879 | erot = 1.79286465559239 | epot = -12.7937697348522 | etot = -9.13334912641101 +638000 ekin = 1.87047357468901 | erot = 1.83697965057398 | epot = -12.8408023514706 | etot = -9.13334912620759 +639000 ekin = 1.85817220593361 | erot = 1.87849437006589 | epot = -12.8700157018816 | etot = -9.13334912588206 +640000 ekin = 1.83325502874958 | erot = 1.91930247136563 | epot = -12.885906625629 | etot = -9.13334912551383 +641000 ekin = 1.79889805051541 | erot = 1.96149522932208 | epot = -12.8937424049962 | etot = -9.13334912515873 +642000 ekin = 1.75833330344853 | erot = 2.00701454517116 | epot = -12.8986969734754 | etot = -9.13334912485567 +643000 ekin = 1.7145240073858 | erot = 2.05742054585042 | epot = -12.9052936778327 | etot = -9.13334912459647 +644000 ekin = 1.67006045206594 | erot = 2.11379950766605 | epot = -12.9172090841632 | etot = -9.13334912443116 +645000 ekin = 1.6271016919367 | erot = 2.17652829047733 | epot = -12.9369791067725 | etot = -9.13334912435849 +646000 ekin = 1.58731920571063 | erot = 2.24499987972293 | epot = -12.9656682098048 | etot = -9.13334912437124 +647000 ekin = 1.55192879849992 | erot = 2.31774723145711 | epot = -13.0030251544506 | etot = -9.1333491244936 +648000 ekin = 1.52155547404462 | erot = 2.39216849405107 | epot = -13.0470730928249 | etot = -9.13334912472924 +649000 ekin = 1.49615701172559 | erot = 2.46459269466501 | epot = -13.0940988314669 | etot = -9.13334912507634 +650000 ekin = 1.47495820408152 | erot = 2.53042613107585 | epot = -13.1387334606775 | etot = -9.13334912552013 +651000 ekin = 1.45644758275942 | erot = 2.58442104122347 | epot = -13.1742177500117 | etot = -9.13334912602884 +652000 ekin = 1.43848054670144 | erot = 2.62109720356023 | epot = -13.1929268768094 | etot = -9.13334912654773 +653000 ekin = 1.41853538646796 | erot = 2.63533318879136 | epot = -13.1872177022577 | etot = -9.13334912699843 +654000 ekin = 1.39414099594742 | erot = 2.6231144598761 | epot = -13.1506045831159 | etot = -9.13334912729234 +655000 ekin = 1.36342278664596 | erot = 2.58232798191637 | epot = -13.079099895894 | etot = -9.13334912733166 +656000 ekin = 1.32754554560004 | erot = 2.5134399730674 | epot = -12.9743346448115 | etot = -9.13334912614407 +657000 ekin = 1.0773875979354 | erot = 2.44669612963344 | epot = -12.6574327808031 | etot = -9.1333490532343 +658000 ekin = 1.00652014229837 | erot = 2.49084781646746 | epot = -12.6307170433245 | etot = -9.1333490845587 +659000 ekin = 1.0724008501772 | erot = 2.42929901831599 | epot = -12.6350489837806 | etot = -9.13334911528737 +660000 ekin = 1.09381648980751 | erot = 2.30102308261678 | epot = -12.5281886879207 | etot = -9.13334911549642 +661000 ekin = 1.11701334337948 | erot = 2.16959631554218 | epot = -12.4199587738168 | etot = -9.13334911489519 +662000 ekin = 1.14263894057925 | erot = 2.04231481245762 | epot = -12.3183028674869 | etot = -9.13334911444999 +663000 ekin = 1.17093665277013 | erot = 1.92510458369694 | epot = -12.2293903506443 | etot = -9.13334911417719 +664000 ekin = 1.20146324496735 | erot = 1.82207009510847 | epot = -12.1568824541656 | etot = -9.13334911408975 +665000 ekin = 1.23289032447861 | erot = 1.73564836427598 | epot = -12.1018878027966 | etot = -9.13334911404202 +666000 ekin = 1.2634046445509 | erot = 1.66702592668068 | epot = -12.0637796854962 | etot = -9.13334911426459 +667000 ekin = 1.29102574814457 | erot = 1.61488086820359 | epot = -12.0392557309122 | etot = -9.13334911456403 +668000 ekin = 1.31376054134788 | erot = 1.57649712773579 | epot = -12.0236067839909 | etot = -9.13334911490723 +669000 ekin = 1.32989404565327 | erot = 1.54828621181468 | epot = -12.0115293726975 | etot = -9.13334911522951 +670000 ekin = 1.33826340890624 | erot = 1.52640844797349 | epot = -11.9980209723658 | etot = -9.13334911548607 +671000 ekin = 1.33847461323227 | erot = 1.50724764864701 | epot = -11.9790713775213 | etot = -9.13334911564201 +672000 ekin = 1.3310196955457 | erot = 1.48781306139119 | epot = -11.9521818726164 | etot = -9.13334911567954 +673000 ekin = 1.31737035051081 | erot = 1.46610228052956 | epot = -11.916821746603 | etot = -9.13334911556259 +674000 ekin = 1.29992521798111 | erot = 1.44131241760667 | epot = -11.8745867509648 | etot = -9.13334911537702 +675000 ekin = 1.28129254582443 | erot = 1.41347048294432 | epot = -11.8281121439055 | etot = -9.13334911513675 +676000 ekin = 1.26413925333674 | erot = 1.38336835396468 | epot = -11.780856722188 | etot = -9.13334911488654 +677000 ekin = 1.25080949629945 | erot = 1.35227525692334 | epot = -11.7364338679145 | etot = -9.13334911469175 +678000 ekin = 1.24240325883856 | erot = 1.32122246363524 | epot = -11.6969748370321 | etot = -9.13334911455833 +679000 ekin = 1.23935164124742 | erot = 1.2912444646096 | epot = -11.6639452203564 | etot = -9.1333491144994 +680000 ekin = 1.24151057851686 | erot = 1.26358348831183 | epot = -11.638443181175 | etot = -9.13334911434632 +681000 ekin = 1.24810791985327 | erot = 1.2399896630032 | epot = -11.6214466973226 | etot = -9.13334911446615 +682000 ekin = 1.25738088472489 | erot = 1.22073219170612 | epot = -11.6114621910613 | etot = -9.13334911463026 +683000 ekin = 1.26715254864019 | erot = 1.2055490969498 | epot = -11.6060507604005 | etot = -9.13334911481056 +684000 ekin = 1.27521936884227 | erot = 1.1939299525669 | epot = -11.6024984363882 | etot = -9.13334911497905 +685000 ekin = 1.27965818657898 | erot = 1.18525667281205 | epot = -11.5982639744954 | etot = -9.13334911510434 +686000 ekin = 1.27906445706477 | erot = 1.17887846190965 | epot = -11.5912920341658 | etot = -9.13334911519141 +687000 ekin = 1.27268261753878 | erot = 1.17407129022315 | epot = -11.5801030230226 | etot = -9.13334911526067 +688000 ekin = 1.26041914406529 | erot = 1.17007604783625 | epot = -11.5638443071302 | etot = -9.13334911522864 +689000 ekin = 1.24287938495418 | erot = 1.16656725574487 | epot = -11.542795755857 | etot = -9.1333491151579 +690000 ekin = 1.22118240404812 | erot = 1.16336387131318 | epot = -11.5178953904215 | etot = -9.1333491150602 +691000 ekin = 1.19679867225218 | erot = 1.1603733923323 | epot = -11.4905211795315 | etot = -9.13334911494706 +692000 ekin = 1.17139142555508 | erot = 1.15758648593198 | epot = -11.4623270263156 | etot = -9.13334911482852 +693000 ekin = 1.14685376597351 | erot = 1.15519232867503 | epot = -11.43539520919 | etot = -9.13334911454148 +694000 ekin = 1.12537035278837 | erot = 1.15368599836397 | epot = -11.412405465606 | etot = -9.13334911445361 +695000 ekin = 1.10824764597647 | erot = 1.15324052660653 | epot = -11.3948372869662 | etot = -9.13334911438318 +696000 ekin = 1.09641524899318 | erot = 1.15407441364792 | epot = -11.3838387769767 | etot = -9.13334911433562 +697000 ekin = 1.09040706959969 | erot = 1.15645735234579 | epot = -11.3802135362638 | etot = -9.13334911431836 +698000 ekin = 1.09030542376423 | erot = 1.16063392710817 | epot = -11.3842884652019 | etot = -9.13334911432953 +699000 ekin = 1.09552536142149 | erot = 1.16669639941964 | epot = -11.3955708752043 | etot = -9.13334911436317 +700000 ekin = 1.10527379803376 | erot = 1.17478862116044 | epot = -11.413411533631 | etot = -9.13334911443681 +701000 ekin = 1.11851271408306 | erot = 1.18492470948339 | epot = -11.4367865380917 | etot = -9.13334911452528 +702000 ekin = 1.13395549372905 | erot = 1.19694667251844 | epot = -11.4642512808785 | etot = -9.13334911463097 +703000 ekin = 1.15018285433436 | erot = 1.2105705597151 | epot = -11.4941025287949 | etot = -9.13334911474541 +704000 ekin = 1.16576673458005 | erot = 1.22535908060259 | epot = -11.524474930041 | etot = -9.13334911485839 +705000 ekin = 1.1793891550362 | erot = 1.24076765314177 | epot = -11.5535059231369 | etot = -9.13334911495895 +706000 ekin = 1.18994261306461 | erot = 1.25622348494723 | epot = -11.5795152130483 | etot = -9.13334911503649 +707000 ekin = 1.19660107195649 | erot = 1.27122780267428 | epot = -11.601177989713 | etot = -9.13334911508226 +708000 ekin = 1.19885615186834 | erot = 1.28546332267772 | epot = -11.617668589637 | etot = -9.13334911509095 +709000 ekin = 1.19651981509624 | erot = 1.29888532038569 | epot = -11.6287542505429 | etot = -9.13334911506102 +710000 ekin = 1.1896995749728 | erot = 1.31177606554515 | epot = -11.6348247555135 | etot = -9.13334911499554 +711000 ekin = 1.17875387602993 | erot = 1.32474791483259 | epot = -11.6368509057646 | etot = -9.1333491149021 +712000 ekin = 1.16423391784039 | erot = 1.33868945229385 | epot = -11.6362724849257 | etot = -9.13334911479148 +713000 ekin = 1.14681758773241 | erot = 1.35466305350979 | epot = -11.634829755921 | etot = -9.13334911467886 +714000 ekin = 1.12724173590803 | erot = 1.37373509014099 | epot = -11.6343259406274 | etot = -9.13334911457843 +715000 ekin = 1.10624050750102 | erot = 1.39681075797783 | epot = -11.636400379983 | etot = -9.13334911450419 +716000 ekin = 1.08449847089099 | erot = 1.42446438144571 | epot = -11.642311966804 | etot = -9.13334911446735 +717000 ekin = 1.06262586730388 | erot = 1.45678801963117 | epot = -11.6527630014097 | etot = -9.13334911447468 +718000 ekin = 1.0411605651787 | erot = 1.49328580499053 | epot = -11.6677954846958 | etot = -9.13334911452653 +719000 ekin = 1.02059756446753 | erot = 1.53283565406685 | epot = -11.6867823331507 | etot = -9.13334911461631 +720000 ekin = 1.00144276091413 | erot = 1.57373478107905 | epot = -11.7085266567238 | etot = -9.13334911473058 +721000 ekin = 0.984282698240148 | erot = 1.61383653731177 | epot = -11.7314683504017 | etot = -9.13334911484982 +722000 ekin = 0.969856334574313 | erot = 1.65076935458844 | epot = -11.7539748041187 | etot = -9.13334911495596 +723000 ekin = 0.959109074095741 | erot = 1.68219090540859 | epot = -11.7746490945272 | etot = -9.1333491150229 +724000 ekin = 0.953206498551791 | erot = 1.70610525280311 | epot = -11.7926608663937 | etot = -9.13334911503875 +725000 ekin = 0.953487871457924 | erot = 1.72112406445268 | epot = -11.8079610509099 | etot = -9.13334911499929 +726000 ekin = 0.961348420447912 | erot = 1.72664218756335 | epot = -11.8213397229241 | etot = -9.1333491149128 +727000 ekin = 0.97805518699853 | erot = 1.72290320032706 | epot = -11.8343075021228 | etot = -9.13334911479718 +728000 ekin = 1.0045258249759 | erot = 1.71095374107079 | epot = -11.8488286807208 | etot = -9.1333491146741 +729000 ekin = 1.04110137579816 | erot = 1.69252215340752 | epot = -11.8669726437755 | etot = -9.13334911456981 +730000 ekin = 1.08735958690232 | erot = 1.66981008957876 | epot = -11.8905187909885 | etot = -9.13334911450745 +731000 ekin = 1.14200418374975 | erot = 1.64524141705888 | epot = -11.9205947153133 | etot = -9.13334911450468 +732000 ekin = 1.20285318014156 | erot = 1.62119095712991 | epot = -11.9573932518439 | etot = -9.13334911457242 +733000 ekin = 1.26692596391395 | erot = 1.5997652890977 | epot = -12.0000403677157 | etot = -9.13334911470405 +734000 ekin = 1.3306440641792 | erot = 1.58254289880402 | epot = -12.0465360778929 | etot = -9.13334911490972 +735000 ekin = 1.3901348438841 | erot = 1.57032898633128 | epot = -12.0938129453762 | etot = -9.13334911516082 +736000 ekin = 1.44157509139514 | erot = 1.56317476788492 | epot = -12.1380989747094 | etot = -9.1333491154293 +737000 ekin = 1.48157845589663 | erot = 1.56044545881387 | epot = -12.1753730303891 | etot = -9.13334911567864 +738000 ekin = 1.50757504378022 | erot = 1.56100911666954 | epot = -12.2019332763196 | etot = -9.13334911586983 +739000 ekin = 1.51813561812344 | erot = 1.56352092529404 | epot = -12.2150056593848 | etot = -9.13334911596734 +740000 ekin = 1.51318914849279 | erot = 1.56675183784976 | epot = -12.2132901022895 | etot = -9.13334911594693 +741000 ekin = 1.494088658301 | erot = 1.56989906103947 | epot = -12.1973368351411 | etot = -9.13334911580064 +742000 ekin = 1.46350061535639 | erot = 1.57280025700594 | epot = -12.1696499879049 | etot = -9.13334911554256 +743000 ekin = 1.42512524133893 | erot = 1.57593310600626 | epot = -12.1344074625137 | etot = -9.13334911516847 +744000 ekin = 1.38338487585334 | erot = 1.5805436127817 | epot = -12.0972776034334 | etot = -9.1333491147984 +745000 ekin = 1.34281951274038 | erot = 1.58823582840455 | epot = -12.0644044556013 | etot = -9.13334911445635 +746000 ekin = 1.30747334765451 | erot = 1.60047096980636 | epot = -12.0412934316595 | etot = -9.13334911419865 +747000 ekin = 1.28046646005545 | erot = 1.61821768665577 | epot = -12.0320332608048 | etot = -9.13334911409364 +748000 ekin = 1.2636795592375 | erot = 1.64132893143221 | epot = -12.0383576048404 | etot = -9.13334911417067 +749000 ekin = 1.2574293442015 | erot = 1.66831440024257 | epot = -12.0590928588826 | etot = -9.1333491144385 +750000 ekin = 1.26047795507978 | erot = 1.69628448614573 | epot = -12.090111556077 | etot = -9.13334911485146 +751000 ekin = 1.27026186447295 | erot = 1.72133386885839 | epot = -12.1249448486719 | etot = -9.13334911534054 +752000 ekin = 1.28339547086523 | erot = 1.73919075505692 | epot = -12.1559353417316 | etot = -9.13334911580946 +753000 ekin = 1.29635957466786 | erot = 1.74596876191851 | epot = -12.1756774528061 | etot = -9.13334911621977 +754000 ekin = 1.30599158741058 | erot = 1.73885024063263 | epot = -12.1781909444319 | etot = -9.13334911638871 +755000 ekin = 1.31024888116237 | erot = 1.71683511468117 | epot = -12.1604331121855 | etot = -9.13334911634191 +756000 ekin = 1.30846938321599 | erot = 1.68097972249568 | epot = -12.122798221804 | etot = -9.13334911609235 +757000 ekin = 1.30124985041447 | erot = 1.63419006476499 | epot = -12.0687890308692 | etot = -9.1333491156897 +758000 ekin = 1.29019641090577 | erot = 1.58073563388991 | epot = -12.0042811600005 | etot = -9.13334911520485 +759000 ekin = 1.27761222227675 | erot = 1.52554636406469 | epot = -11.9365077010407 | etot = -9.13334911469927 +760000 ekin = 1.26609069506809 | erot = 1.47348693038545 | epot = -11.8729267397129 | etot = -9.1333491142594 +761000 ekin = 1.25808964011679 | erot = 1.4286955046248 | epot = -11.8201342586658 | etot = -9.13334911392424 +762000 ekin = 1.25572222200592 | erot = 1.39407442311272 | epot = -11.783145758868 | etot = -9.13334911374938 +763000 ekin = 1.26054534569765 | erot = 1.37090045944091 | epot = -11.7647949188348 | etot = -9.13334911369624 +764000 ekin = 1.27353435439959 | erot = 1.35887199086233 | epot = -11.7657554590542 | etot = -9.13334911379228 +765000 ekin = 1.29496682599886 | erot = 1.35616457698051 | epot = -11.7844805169728 | etot = -9.13334911399346 +766000 ekin = 1.32454629042167 | erot = 1.35977679502717 | epot = -11.8176721997125 | etot = -9.1333491142637 +767000 ekin = 1.36163954271813 | erot = 1.36618632223691 | epot = -11.8611749795106 | etot = -9.13334911455553 +768000 ekin = 1.40531019892548 | erot = 1.37181010083209 | epot = -11.9104694145872 | etot = -9.13334911482959 +769000 ekin = 1.45446512869009 | erot = 1.37353498051008 | epot = -11.9613492242412 | etot = -9.133349115041 +770000 ekin = 1.50793050152268 | erot = 1.36921125649596 | epot = -12.0104908732554 | etot = -9.13334911523675 +771000 ekin = 1.56389616693286 | erot = 1.35775090660939 | epot = -12.0549961888008 | etot = -9.13334911525855 +772000 ekin = 1.62113703504456 | erot = 1.33970323504921 | epot = -12.0941893852832 | etot = -9.1333491151894 +773000 ekin = 1.67872851569461 | erot = 1.31702982988939 | epot = -12.1291074606468 | etot = -9.13334911506284 +774000 ekin = 1.73569257108714 | erot = 1.29264163250421 | epot = -12.1616833185143 | etot = -9.13334911492296 +775000 ekin = 1.79085656133396 | erot = 1.26988000052048 | epot = -12.1940856766665 | etot = -9.13334911481206 +776000 ekin = 1.84276100467974 | erot = 1.25197534038132 | epot = -12.2280854598203 | etot = -9.13334911475925 +777000 ekin = 1.88967118603443 | erot = 1.24159765891606 | epot = -12.2646179597232 | etot = -9.13334911477269 +778000 ekin = 1.92971622260319 | erot = 1.2405758321466 | epot = -12.3036411695912 | etot = -9.13334911484138 +779000 ekin = 1.96113164254476 | erot = 1.24980912493539 | epot = -12.3442898824213 | etot = -9.13334911494117 +780000 ekin = 1.98254203385816 | erot = 1.26932045667053 | epot = -12.385211605573 | etot = -9.13334911504432 +781000 ekin = 1.99321406405247 | erot = 1.29840823518634 | epot = -12.424971414369 | etot = -9.13334911513024 +782000 ekin = 1.99321095940316 | erot = 1.33580885492091 | epot = -12.4623689295127 | etot = -9.13334911518861 +783000 ekin = 1.98342491293014 | erot = 1.37983642298321 | epot = -12.4966104511316 | etot = -9.13334911521824 +784000 ekin = 1.96551238429564 | erot = 1.42849371621145 | epot = -12.5273552156776 | etot = -9.13334911517052 +785000 ekin = 1.94195910111626 | erot = 1.47961348821668 | epot = -12.5549217044948 | etot = -9.13334911516186 +786000 ekin = 1.91549982325751 | erot = 1.53087711626559 | epot = -12.5797260546598 | etot = -9.13334911513665 +787000 ekin = 1.8890291593285 | erot = 1.5799756597558 | epot = -12.6023539341779 | etot = -9.13334911509364 +788000 ekin = 1.86553746553843 | erot = 1.624786460251 | epot = -12.6236730408275 | etot = -9.13334911503805 +789000 ekin = 1.84793067284063 | erot = 1.6635057242642 | epot = -12.6447855120696 | etot = -9.13334911496478 +790000 ekin = 1.83884831412084 | erot = 1.6947732587169 | epot = -12.6669706877328 | etot = -9.13334911489506 +791000 ekin = 1.84038435201475 | erot = 1.71768127848555 | epot = -12.6914147453562 | etot = -9.13334911485594 +792000 ekin = 1.85374621231288 | erot = 1.73169683790445 | epot = -12.7187921650957 | etot = -9.13334911487841 +793000 ekin = 1.87892178729818 | erot = 1.73653576924259 | epot = -12.7488066715272 | etot = -9.13334911498642 +794000 ekin = 1.91440510045617 | erot = 1.73204169928025 | epot = -12.7797959149158 | etot = -9.1333491151794 +795000 ekin = 1.9572669787266 | erot = 1.71818976217474 | epot = -12.8088058563225 | etot = -9.13334911542115 +796000 ekin = 2.00360851779916 | erot = 1.69525335459208 | epot = -12.8322109880396 | etot = -9.13334911564835 +797000 ekin = 2.04914358120658 | erot = 1.66405946741855 | epot = -12.8465521644156 | etot = -9.13334911579048 +798000 ekin = 2.08995546227692 | erot = 1.6262374595251 | epot = -12.8495420376053 | etot = -9.13334911580325 +799000 ekin = 2.12309292251422 | erot = 1.58427028116194 | epot = -12.8407123193635 | etot = -9.13334911568735 +800000 ekin = 2.14682990847686 | erot = 1.54126138559232 | epot = -12.8214404095517 | etot = -9.13334911548252 +801000 ekin = 2.16058282772883 | erot = 1.50048202046929 | epot = -12.7944139634446 | etot = -9.13334911524647 +802000 ekin = 2.16461511109508 | erot = 1.4648661550268 | epot = -12.7628303811528 | etot = -9.13334911503096 +803000 ekin = 2.15969104316568 | erot = 1.43661335441871 | epot = -12.7296535124535 | etot = -9.13334911486915 +804000 ekin = 2.14679128687981 | erot = 1.41698988507951 | epot = -12.6971302867191 | etot = -9.1333491147598 +805000 ekin = 2.12692065944037 | erot = 1.40638520514516 | epot = -12.6666549793105 | etot = -9.13334911472493 +806000 ekin = 2.10099028263577 | erot = 1.40422932574766 | epot = -12.6385687231448 | etot = -9.13334911476135 +807000 ekin = 2.06982763841923 | erot = 1.40909451158422 | epot = -12.6122712648422 | etot = -9.13334911483878 +808000 ekin = 2.03419092297893 | erot = 1.41919422166591 | epot = -12.5867342595742 | etot = -9.13334911492934 +809000 ekin = 1.99478586656104 | erot = 1.43238858340905 | epot = -12.5605235650235 | etot = -9.1333491150534 +810000 ekin = 1.95230744546777 | erot = 1.44625258192922 | epot = -12.5319091425729 | etot = -9.1333491151759 +811000 ekin = 1.90747094188883 | erot = 1.45847148723609 | epot = -12.4992915444085 | etot = -9.13334911528359 +812000 ekin = 1.86102893102719 | erot = 1.46703963548782 | epot = -12.4614176818789 | etot = -9.13334911536387 +813000 ekin = 1.81416432243589 | erot = 1.4704986890784 | epot = -12.4180121266511 | etot = -9.13334911513678 +814000 ekin = 1.76902926167611 | erot = 1.46826739311543 | epot = -12.3706457700776 | etot = -9.13334911528603 +815000 ekin = 1.71533069952235 | erot = 1.45797598424652 | epot = -12.3066557947939 | etot = -9.13334911102499 +816000 ekin = 1.68468183702939 | erot = 1.43935942019659 | epot = -12.2573903676342 | etot = -9.13334911040824 +817000 ekin = 1.67569540451429 | erot = 1.4202275919336 | epot = -12.2292721045971 | etot = -9.13334910814921 +818000 ekin = 1.65431804078162 | erot = 1.40071144600318 | epot = -12.1883785945462 | etot = -9.13334910776142 +819000 ekin = 1.63740188371065 | erot = 1.38256931717011 | epot = -12.153320308267 | etot = -9.13334910738622 +820000 ekin = 1.62512170450081 | erot = 1.36928168853139 | epot = -12.1277525000567 | etot = -9.1333491070245 +821000 ekin = 1.61915909097092 | erot = 1.36404110716092 | epot = -12.11654930484 | etot = -9.13334910670812 +822000 ekin = 1.62172343975808 | erot = 1.36925913747897 | epot = -12.1243316837552 | etot = -9.1333491065182 +823000 ekin = 1.63427494812446 | erot = 1.38616632190815 | epot = -12.1537903765421 | etot = -9.13334910650952 +824000 ekin = 1.65698382617878 | erot = 1.41459711185232 | epot = -12.2049300447245 | etot = -9.1333491066934 +825000 ekin = 1.68854753273546 | erot = 1.45301631841537 | epot = -12.2749129581896 | etot = -9.13334910703881 +826000 ekin = 1.72638863496051 | erot = 1.49875661579281 | epot = -12.3584943582419 | etot = -9.13334910748853 +827000 ekin = 1.76710423380876 | erot = 1.54839439233899 | epot = -12.4488477341244 | etot = -9.13334910797666 +828000 ekin = 1.80698482334325 | erot = 1.59818184901007 | epot = -12.5385157807984 | etot = -9.13334910844504 +829000 ekin = 1.84246939970613 | erot = 1.64447465717755 | epot = -12.6202931657296 | etot = -9.13334910884588 +830000 ekin = 1.87048980344135 | erot = 1.68412933438833 | epot = -12.6879682469707 | etot = -9.133349109141 +831000 ekin = 1.88871335828747 | erot = 1.7148664541795 | epot = -12.7369289217676 | etot = -9.13334910930059 +832000 ekin = 1.89569916792697 | erot = 1.73558694751866 | epot = -12.764635224751 | etot = -9.13334910930536 +833000 ekin = 1.89096344936422 | erot = 1.74659447551969 | epot = -12.7709070340386 | etot = -9.13334910915468 +834000 ekin = 1.87493429545542 | erot = 1.74964392180539 | epot = -12.7579273261507 | etot = -9.13334910888991 +835000 ekin = 1.84878280514662 | erot = 1.74762027308213 | epot = -12.7297521867536 | etot = -9.13334910852485 +836000 ekin = 1.81414476909893 | erot = 1.74421722088884 | epot = -12.6917110981285 | etot = -9.13334910814076 +837000 ekin = 1.7727787546756 | erot = 1.74335285139652 | epot = -12.6494807138765 | etot = -9.1333491078044 +838000 ekin = 1.72624445531611 | erot = 1.74841404792743 | epot = -12.6080076108106 | etot = -9.1333491075671 +839000 ekin = 1.67568816110943 | erot = 1.76165550554581 | epot = -12.570692774111 | etot = -9.1333491074558 +840000 ekin = 1.62179135099532 | erot = 1.78387657045993 | epot = -12.539017028912 | etot = -9.13334910745679 +841000 ekin = 1.56488441151317 | erot = 1.8145657394287 | epot = -12.5127992584805 | etot = -9.13334910753866 +842000 ekin = 1.50517399563021 | erot = 1.85205645864973 | epot = -12.4905795619779 | etot = -9.133349107698 +843000 ekin = 1.44300548283947 | erot = 1.89358112522319 | epot = -12.4699357158698 | etot = -9.13334910780714 +844000 ekin = 1.3790662063083 | erot = 1.93639685186287 | epot = -12.4488121660428 | etot = -9.13334910787166 +845000 ekin = 1.31446352833072 | erot = 1.97812996436346 | epot = -12.4259426005661 | etot = -9.13334910787188 +846000 ekin = 1.25068692329101 | erot = 2.01700234953533 | epot = -12.4010383806301 | etot = -9.13334910780379 +847000 ekin = 1.18947724707585 | erot = 2.05204320491572 | epot = -12.3748695596675 | etot = -9.1333491076759 +848000 ekin = 1.13265732504311 | erot = 2.08314733277938 | epot = -12.3491537653274 | etot = -9.13334910750494 +849000 ekin = 1.08197657769554 | erot = 2.11099249694411 | epot = -12.3263181819498 | etot = -9.13334910731013 +850000 ekin = 1.03899924537585 | erot = 2.13684654284267 | epot = -12.3091948953317 | etot = -9.13334910711322 +851000 ekin = 1.00503792489241 | erot = 2.1623061869887 | epot = -12.3006932188161 | etot = -9.13334910693494 +852000 ekin = 0.981116857867558 | erot = 2.18901371773059 | epot = -12.3034796823913 | etot = -9.13334910679312 +853000 ekin = 0.967947652219077 | erot = 2.21839549971936 | epot = -12.319692258642 | etot = -9.13334910670357 +854000 ekin = 0.965908910684845 | erot = 2.25145766400305 | epot = -12.3507156813619 | etot = -9.13334910667397 +855000 ekin = 0.975031148289229 | erot = 2.28866143867603 | epot = -12.3970416936717 | etot = -9.13334910670648 +856000 ekin = 0.994993726115382 | erot = 2.32988587265752 | epot = -12.4582287055698 | etot = -9.13334910679695 +857000 ekin = 1.02514000045782 | erot = 2.37447147763668 | epot = -12.5329605850303 | etot = -9.13334910693584 +858000 ekin = 1.06451194042942 | erot = 2.4213258126328 | epot = -12.6191868601726 | etot = -9.13334910711038 +859000 ekin = 1.11189872921004 | erot = 2.46906217646423 | epot = -12.7143100129823 | etot = -9.13334910730799 +860000 ekin = 1.16588800432633 | erot = 2.51613734356883 | epot = -12.8153744554142 | etot = -9.13334910751906 +861000 ekin = 1.22490604809684 | erot = 2.56095681692958 | epot = -12.9192119727658 | etot = -9.13334910773933 +862000 ekin = 1.28723632580519 | erot = 2.60192847235763 | epot = -13.0225139061331 | etot = -9.1333491079703 +863000 ekin = 1.35101431938172 | erot = 2.63746581474587 | epot = -13.1218292423438 | etot = -9.13334910821618 +864000 ekin = 1.41420820518621 | erot = 2.66596355873972 | epot = -13.213520872406 | etot = -9.1333491084801 +865000 ekin = 1.474605629288 | erot = 2.68578195463931 | epot = -13.2937366926875 | etot = -9.13334910876019 +866000 ekin = 1.52983303720862 | erot = 2.69527584727287 | epot = -13.3584579935269 | etot = -9.13334910904543 +867000 ekin = 1.57743376517003 | erot = 2.69288933096463 | epot = -13.4036722054498 | etot = -9.13334910931511 +868000 ekin = 1.61502389037619 | erot = 2.67731200501023 | epot = -13.4256850049263 | etot = -9.13334910953988 +869000 ekin = 1.64053051308626 | erot = 2.64766625528208 | epot = -13.4215458780546 | etot = -9.1333491096863 +870000 ekin = 1.65249590025612 | erot = 2.60367561916686 | epot = -13.3895206291465 | etot = -9.13334910972348 +871000 ekin = 1.65040511754571 | erot = 2.54576053414804 | epot = -13.3295147613243 | etot = -9.13334910963058 +872000 ekin = 1.63497077371797 | erot = 2.47502461263687 | epot = -13.2433444957577 | etot = -9.13334910940288 +873000 ekin = 1.60829551087388 | erot = 2.39312864671266 | epot = -13.1347732666412 | etot = -9.13334910905463 +874000 ekin = 1.57383856498918 | erot = 2.30208675136389 | epot = -13.009274424972 | etot = -9.13334910861897 +875000 ekin = 1.53613967513714 | erot = 2.20404109164996 | epot = -12.8735298749316 | etot = -9.13334910814452 +876000 ekin = 1.50030007472729 | erot = 2.10106901468676 | epot = -12.7347181971028 | etot = -9.13334910768871 +877000 ekin = 1.47128183651296 | erot = 1.99505592487128 | epot = -12.5996868686922 | etot = -9.13334910730796 +878000 ekin = 1.45315269236055 | erot = 1.88764504253869 | epot = -12.4741468419449 | etot = -9.13334910704562 +879000 ekin = 1.44845009593538 | erot = 1.78026193724959 | epot = -12.3620611401048 | etot = -9.13334910691979 +880000 ekin = 1.45783397195063 | erot = 1.67420503622105 | epot = -12.2653881150899 | etot = -9.13334910691825 +881000 ekin = 1.48012455417224 | erot = 1.57078382964539 | epot = -12.1842574908196 | etot = -9.13334910700192 +882000 ekin = 1.5127001573733 | erot = 1.47147015192622 | epot = -12.1175194164183 | etot = -9.13334910711883 +883000 ekin = 1.55211568291855 | erot = 1.37801244883281 | epot = -12.0634772389729 | etot = -9.13334910722158 +884000 ekin = 1.59475301549602 | erot = 1.29246300163248 | epot = -12.0205651244085 | etot = -9.13334910727997 +885000 ekin = 1.63734681491989 | erot = 1.21709221485478 | epot = -11.9877881370596 | etot = -9.13334910728496 +886000 ekin = 1.6773121129974 | erot = 1.15420415260773 | epot = -11.9648653728496 | etot = -9.1333491072445 +887000 ekin = 1.71288068344983 | erot = 1.1059016506412 | epot = -11.9521314412663 | etot = -9.13334910717523 +888000 ekin = 1.74309500656233 | erot = 1.07385834531352 | epot = -11.9503024589725 | etot = -9.13334910709663 +889000 ekin = 1.7677096909044 | erot = 1.05913784424729 | epot = -11.9601966421798 | etot = -9.13334910702809 +890000 ekin = 1.78703240995309 | erot = 1.06207375035544 | epot = -11.9824552672965 | etot = -9.13334910698797 +891000 ekin = 1.80172329223837 | erot = 1.08220747466607 | epot = -12.0172798738974 | etot = -9.133349106993 +892000 ekin = 1.81257293681694 | erot = 1.11828058018496 | epot = -12.0642026240581 | etot = -9.13334910705617 +893000 ekin = 1.82028982710525 | erot = 1.16828769625244 | epot = -12.1219266305388 | etot = -9.13334910718111 +894000 ekin = 1.82533649727321 | erot = 1.22960280171717 | epot = -12.1882884063516 | etot = -9.13334910736122 +895000 ekin = 1.82785071658659 | erot = 1.2991877547125 | epot = -12.2603875788756 | etot = -9.13334910757654 +896000 ekin = 1.82766966747087 | erot = 1.373875833364 | epot = -12.3348946086321 | etot = -9.13334910779723 +897000 ekin = 1.8244460380743 | erot = 1.45069893544176 | epot = -12.4084940815062 | etot = -9.13334910799018 +898000 ekin = 1.81781661005142 | erot = 1.52720356356303 | epot = -12.4783692817419 | etot = -9.13334910812749 +899000 ekin = 1.80756915108884 | erot = 1.60168843028469 | epot = -12.5426066895668 | etot = -9.13334910819328 +900000 ekin = 1.79375843955228 | erot = 1.67330364931061 | epot = -12.600411197052 | etot = -9.13334910818907 +901000 ekin = 1.7767431847529 | erot = 1.74197941465417 | epot = -12.6520717075394 | etot = -9.1333491081323 +902000 ekin = 1.75714245727952 | erot = 1.80819394408218 | epot = -12.6986855094136 | etot = -9.13334910805189 +903000 ekin = 1.73573344440651 | erot = 1.8726332599149 | epot = -12.7417158123012 | etot = -9.13334910797977 +904000 ekin = 1.71332625907696 | erot = 1.93582474193256 | epot = -12.7825001089525 | etot = -9.13334910794303 +905000 ekin = 1.69065428569544 | erot = 1.99783248440657 | epot = -12.8218358780583 | etot = -9.13334910795628 +906000 ekin = 1.66831072855338 | erot = 2.05808381418786 | epot = -12.8597436507616 | etot = -9.13334910802032 +907000 ekin = 1.64674588303224 | erot = 2.11535919822829 | epot = -12.895454189381 | etot = -9.1333491081205 +908000 ekin = 1.62631907113484 | erot = 2.16793324011555 | epot = -12.9276014194855 | etot = -9.13334910823515 +909000 ekin = 1.60738004100026 | erot = 2.21381581982329 | epot = -12.9545449691648 | etot = -9.13334910834128 +910000 ekin = 1.59034402491222 | erot = 2.25102295600224 | epot = -12.9747160893366 | etot = -9.1333491084221 +911000 ekin = 1.57572782710918 | erot = 2.277814880823 | epot = -12.9868918164009 | etot = -9.13334910846875 +912000 ekin = 1.56413054683344 | erot = 2.29287003003948 | epot = -12.9903496853528 | etot = -9.1333491084799 +913000 ekin = 1.55616398737713 | erot = 2.29539983334109 | epot = -12.9849129291763 | etot = -9.1333491084581 +914000 ekin = 1.55235379274339 | erot = 2.28522760386805 | epot = -12.9709305050182 | etot = -9.13334910840677 +915000 ekin = 1.55303636075823 | erot = 2.26284508696911 | epot = -12.949230556057 | etot = -9.13334910832969 +916000 ekin = 1.5582700337317 | erot = 2.22943339360568 | epot = -12.9210525355706 | etot = -9.13334910823322 +917000 ekin = 1.56776924055646 | erot = 2.18681551598596 | epot = -12.8879338646704 | etot = -9.13334910812794 +918000 ekin = 1.58086450735377 | erot = 2.13731406706591 | epot = -12.8515276824491 | etot = -9.13334910802945 +919000 ekin = 1.59649190921214 | erot = 2.08351907894052 | epot = -12.8133600961064 | etot = -9.13334910795375 +920000 ekin = 1.61321892883211 | erot = 2.02800735916828 | epot = -12.7745753959137 | etot = -9.13334910791327 +921000 ekin = 1.62931395437318 | erot = 1.97307497751045 | epot = -12.7357380397974 | etot = -9.13334910791372 +922000 ekin = 1.64286104746273 | erot = 1.92053870341358 | epot = -12.6967488588275 | etot = -9.13334910795121 +923000 ekin = 1.65191234390639 | erot = 1.87163759208555 | epot = -12.6568990440064 | etot = -9.13334910801449 +924000 ekin = 1.65466206200986 | erot = 1.82703710613807 | epot = -12.6150482762349 | etot = -9.13334910808699 +925000 ekin = 1.64962158355783 | erot = 1.78691680128999 | epot = -12.5698874929983 | etot = -9.13334910815045 +926000 ekin = 1.63577435705576 | erot = 1.75111283231246 | epot = -12.5202362975557 | etot = -9.13334910818743 +927000 ekin = 1.61269412580611 | erot = 1.71928618608352 | epot = -12.4653294200734 | etot = -9.13334910818379 +928000 ekin = 1.58061327338008 | erot = 1.6910938751334 | epot = -12.4050562566434 | etot = -9.1333491081299 +929000 ekin = 1.54043465718159 | erot = 1.66634444993994 | epot = -12.3401282151427 | etot = -9.13334910802119 +930000 ekin = 1.49368612296493 | erot = 1.64511875929571 | epot = -12.2721539901209 | etot = -9.13334910786024 +931000 ekin = 1.44242020035224 | erot = 1.62783092394303 | epot = -12.2036002319534 | etot = -9.13334910765818 +932000 ekin = 1.38906420477439 | erot = 1.61520048768146 | epot = -12.1376137998919 | etot = -9.13334910743607 +933000 ekin = 1.33622958395717 | erot = 1.6081156841027 | epot = -12.0776943752833 | etot = -9.1333491072234 +934000 ekin = 1.2864948698263 | erot = 1.60739378972857 | epot = -12.0272377666101 | etot = -9.13334910705527 +935000 ekin = 1.24218246525151 | erot = 1.61347919083391 | epot = -11.9890107630505 | etot = -9.1333491069651 +936000 ekin = 1.20515312897653 | erot = 1.62614770365951 | epot = -11.964649939614 | etot = -9.13334910697793 +937000 ekin = 1.17664231216556 | erot = 1.64429583354665 | epot = -11.9542872528177 | etot = -9.13334910710546 +938000 ekin = 1.15716006420695 | erot = 1.66588444175091 | epot = -11.9563936132983 | etot = -9.13334910734043 +939000 ekin = 1.14647171711249 | erot = 1.68810326831496 | epot = -11.9679240930752 | etot = -9.13334910764771 +940000 ekin = 1.14367004081528 | erot = 1.70771457433425 | epot = -11.9847337231466 | etot = -9.13334910799707 +941000 ekin = 1.14733884563713 | erot = 1.72149292699604 | epot = -12.0021808809557 | etot = -9.13334910832257 +942000 ekin = 1.15580134680936 | erot = 1.7268730043979 | epot = -12.0160234597704 | etot = -9.1333491085631 +943000 ekin = 1.16743729513902 | erot = 1.72249936624965 | epot = -12.0232857700545 | etot = -9.13334910866583 +944000 ekin = 1.18103106475074 | erot = 1.70858712463335 | epot = -12.0229672979861 | etot = -9.13334910860203 +945000 ekin = 1.19606804454282 | erot = 1.68696892706269 | epot = -12.0163860799892 | etot = -9.13334910838369 +946000 ekin = 1.21284058109939 | erot = 1.6607587024864 | epot = -12.0069483916586 | etot = -9.13334910807286 +947000 ekin = 1.23222210572639 | erot = 1.63367011138998 | epot = -11.9992413248881 | etot = -9.1333491077717 +948000 ekin = 1.25509690715378 | erot = 1.60916358071506 | epot = -11.997609595456 | etot = -9.13334910758714 +949000 ekin = 1.28167104220527 | erot = 1.58969080393641 | epot = -12.0047109537222 | etot = -9.13334910758053 +950000 ekin = 1.31105510037785 | erot = 1.57628415674534 | epot = -12.0206883648616 | etot = -9.13334910773845 +951000 ekin = 1.34140314928201 | erot = 1.56859135849962 | epot = -12.043343615765 | etot = -9.13334910798332 +952000 ekin = 1.37054117668376 | erot = 1.56526000759508 | epot = -12.0691502925007 | etot = -9.13334910822188 +953000 ekin = 1.39670348101113 | erot = 1.56444621742767 | epot = -12.0944988068314 | etot = -9.13334910839263 +954000 ekin = 1.4189752923736 | erot = 1.56423287015354 | epot = -12.1165572710098 | etot = -9.13334910848266 +955000 ekin = 1.43729048069879 | erot = 1.56287479953591 | epot = -12.1335143887467 | etot = -9.13334910851205 +956000 ekin = 1.4521106633202 | erot = 1.55892938548409 | epot = -12.1443891573107 | etot = -9.13334910850645 +957000 ekin = 1.46402190622609 | erot = 1.55132217596935 | epot = -12.1486931906794 | etot = -9.13334910848397 +958000 ekin = 1.47342593725099 | erot = 1.53954965712517 | epot = -12.1463247028127 | etot = -9.13334910843657 +959000 ekin = 1.48038578494467 | erot = 1.52394133602027 | epot = -12.1376762293246 | etot = -9.13334910835967 +960000 ekin = 1.48460604033713 | erot = 1.50575363437733 | epot = -12.1237087829604 | etot = -9.13334910824597 +961000 ekin = 1.48549975935824 | erot = 1.48721075412757 | epot = -12.106059621579 | etot = -9.13334910809315 +962000 ekin = 1.48229853496176 | erot = 1.47141202583608 | epot = -12.087059668705 | etot = -9.1333491079072 +963000 ekin = 1.47417603271992 | erot = 1.46210240867559 | epot = -12.0696275490978 | etot = -9.13334910770234 +964000 ekin = 1.46036644524951 | erot = 1.46332191689092 | epot = -12.0570374696377 | etot = -9.13334910749723 +965000 ekin = 1.44026662181988 | erot = 1.47896324786461 | epot = -12.0525789770028 | etot = -9.13334910731835 +966000 ekin = 1.41351583400694 | erot = 1.51227943251762 | epot = -12.059144373716 | etot = -9.13334910719145 +967000 ekin = 1.38005134112423 | erot = 1.56539665062614 | epot = -12.0787970988913 | etot = -9.13334910714088 +968000 ekin = 1.34025482724925 | erot = 1.63885686277268 | epot = -12.112460797199 | etot = -9.13334910717708 +969000 ekin = 1.29476921982041 | erot = 1.73132793710645 | epot = -12.1594462642505 | etot = -9.13334910732368 +970000 ekin = 1.2444200539345 | erot = 1.83972520712468 | epot = -12.2174943685998 | etot = -9.13334910754062 +971000 ekin = 1.19046696427998 | erot = 1.95943091409337 | epot = -12.2832469861702 | etot = -9.13334910779685 +972000 ekin = 1.13463097114403 | erot = 2.08475088502484 | epot = -12.352730964219 | etot = -9.13334910805015 +973000 ekin = 1.07911059568601 | erot = 2.20953944501925 | epot = -12.4219991489639 | etot = -9.13334910825864 +974000 ekin = 1.02657367042271 | erot = 2.32774347840179 | epot = -12.4876662572494 | etot = -9.13334910842495 +975000 ekin = 0.979977932774985 | erot = 2.43392801404294 | epot = -12.5472550553053 | etot = -9.13334910848734 +976000 ekin = 0.942304887107112 | erot = 2.52399013955702 | epot = -12.5996441351383 | etot = -9.13334910847414 +977000 ekin = 0.916335295713485 | erot = 2.59517570124226 | epot = -12.644860105367 | etot = -9.13334910841129 +978000 ekin = 0.904316422898909 | erot = 2.64601698757917 | epot = -12.6836825188106 | etot = -9.13334910833249 +979000 ekin = 0.907654941515727 | erot = 2.67612704045912 | epot = -12.7171310902444 | etot = -9.1333491082696 +980000 ekin = 0.926700183442384 | erot = 2.6859274466418 | epot = -12.7459767383294 | etot = -9.13334910824517 +981000 ekin = 0.960659745244906 | erot = 2.67638285527738 | epot = -12.7703917087897 | etot = -9.13334910826743 +982000 ekin = 1.00766017971614 | erot = 2.64879736701335 | epot = -12.7898066550607 | etot = -9.13334910833125 +983000 ekin = 1.06493892794418 | erot = 2.60470505316654 | epot = -12.8029930895288 | etot = -9.13334910841807 +984000 ekin = 1.12913508942183 | erot = 2.54586103456153 | epot = -12.8083452324841 | etot = -9.1333491085007 +985000 ekin = 1.19663599745585 | erot = 2.47431116852799 | epot = -12.8042962745337 | etot = -9.13334910854988 +986000 ekin = 1.26393164267519 | erot = 2.39249159639496 | epot = -12.7897723476107 | etot = -9.13334910854057 +987000 ekin = 1.3279291023599 | erot = 2.30329384118472 | epot = -12.7645720520045 | etot = -9.13334910845984 +988000 ekin = 1.38618594051206 | erot = 2.21003704542634 | epot = -12.7295720942485 | etot = -9.13334910831007 +989000 ekin = 1.43703663164584 | erot = 2.11631776637386 | epot = -12.6867035061281 | etot = -9.13334910810837 +990000 ekin = 1.47960743025514 | erot = 2.02574976477812 | epot = -12.6387063029151 | etot = -9.13334910788184 +991000 ekin = 1.513737246519 | erot = 1.94164272478426 | epot = -12.5887290789645 | etot = -9.13334910766121 +992000 ekin = 1.53983818592076 | erot = 1.86668512517543 | epot = -12.5398724185702 | etot = -9.133349107474 +993000 ekin = 1.55873490673373 | erot = 1.80268982006506 | epot = -12.4947738341386 | etot = -9.13334910733986 +994000 ekin = 1.57151651514655 | erot = 1.7504391420723 | epot = -12.4553047644872 | etot = -9.13334910726838 +995000 ekin = 1.57942173435936 | erot = 1.70964079470146 | epot = -12.4224116363212 | etot = -9.1333491072604 +996000 ekin = 1.58376261672678 | erot = 1.67898574513841 | epot = -12.396097469174 | etot = -9.13334910730886 +997000 ekin = 1.58587878575657 | erot = 1.65629050261323 | epot = -12.3755183957718 | etot = -9.13334910740197 +998000 ekin = 1.58710748471771 | erot = 1.63870906511802 | epot = -12.3591656573593 | etot = -9.13334910752362 +999000 ekin = 1.58875603199946 | erot = 1.62299637539018 | epot = -12.3451015150474 | etot = -9.13334910765779 +1000000 ekin = 1.59207001215674 | erot = 1.60581739808023 | epot = -12.3312365180193 | etot = -9.13334910778229 + 1000000 0.11793111 -1.2674127 0.034288999 -1.0739167 -1.3883882e-05 64000 +Loop time of 9.89878 on 1 procs for 1000000 steps with 10 atoms + +Performance: 87283.501 tau/day, 101022.571 timesteps/s, 1.010 Matom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.6716 | 7.6716 | 7.6716 | 0.0 | 77.50 +Bond | 0.40131 | 0.40131 | 0.40131 | 0.0 | 4.05 +Neigh | 0.012519 | 0.012519 | 0.012519 | 0.0 | 0.13 +Comm | 0.26996 | 0.26996 | 0.26996 | 0.0 | 2.73 +Output | 0.11986 | 0.11986 | 0.11986 | 0.0 | 1.21 +Modify | 1.1336 | 1.1336 | 1.1336 | 0.0 | 11.45 +Other | | 0.2899 | | | 2.93 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:09 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..38553ab177 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 @@ -0,0 +1,1113 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + 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 = 0.008 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna.lj with DATE: 2024-04-21 +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 +Reading oxdna potential (excv) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (stk) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (xstk) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (coaxstk) file oxdna.lj with DATE: 2024-04-21 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +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 +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -13.057621953437 | etot = -9.13334913094248 +Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.11 | 7.116 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 = -9.13334912926643 +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 = -9.13334912893533 +29000 ekin = 1.37841624051157 | erot = 1.72414013785738 | epot = -12.2359055073442 | etot = -9.13334912897525 +30000 ekin = 1.40529015727349 | erot = 1.74019656639667 | epot = -12.2788358527639 | etot = -9.13334912909374 +31000 ekin = 1.42915801743393 | erot = 1.7658325233695 | epot = -12.3283396701001 | etot = -9.1333491292967 +32000 ekin = 1.44843712560538 | erot = 1.79982181745342 | epot = -12.3816080726341 | etot = -9.13334912957528 +33000 ekin = 1.46136904668678 | erot = 1.84000474140075 | epot = -12.4347229179886 | etot = -9.13334912990108 +34000 ekin = 1.46625940785513 | erot = 1.88346459856619 | epot = -12.4830731366476 | etot = -9.13334913022629 +35000 ekin = 1.46179739484305 | erot = 1.9268888952494 | epot = -12.5220354205853 | etot = -9.1333491304929 +36000 ekin = 1.44738855724074 | erot = 1.96705754746495 | epot = -12.5477952353505 | etot = -9.1333491306448 +37000 ekin = 1.42340054468546 | erot = 2.00129614949924 | epot = -12.5580458249025 | etot = -9.13334913071781 +38000 ekin = 1.39122781542977 | erot = 2.02761655303762 | epot = -12.5521934990548 | etot = -9.13334913058742 +39000 ekin = 1.35313842096812 | erot = 2.04547852103599 | epot = -12.5319660723437 | etot = -9.13334913033961 +40000 ekin = 1.31193587699358 | erot = 2.05554364627555 | epot = -12.5008286533156 | etot = -9.13334913004651 +41000 ekin = 1.27054093924537 | erot = 2.05894429581367 | epot = -12.4628343648333 | etot = -9.13334912977423 +42000 ekin = 1.23161000992319 | erot = 2.05694893255704 | epot = -12.4219080720069 | etot = -9.13334912952672 +43000 ekin = 1.19723969759484 | erot = 2.05085758075654 | epot = -12.3814464076996 | etot = -9.13334912934826 +44000 ekin = 1.16880185863986 | erot = 2.04172238360624 | epot = -12.3438733714904 | etot = -9.13334912924432 +45000 ekin = 1.14690787175705 | erot = 2.03029950061771 | epot = -12.3105565015799 | etot = -9.13334912920515 +46000 ekin = 1.13147919636034 | erot = 2.01712256175374 | epot = -12.2819508873243 | etot = -9.13334912921019 +47000 ekin = 1.12189300492702 | erot = 2.00264798837259 | epot = -12.2578901225351 | etot = -9.13334912923549 +48000 ekin = 1.11716788112706 | erot = 1.98739120721198 | epot = -12.2379082176347 | etot = -9.13334912929562 +49000 ekin = 1.11615794795226 | erot = 1.97187368108381 | epot = -12.221380758335 | etot = -9.13334912929889 +50000 ekin = 1.11772326336375 | erot = 1.95708534394636 | epot = -12.2081577365827 | etot = -9.13334912927259 +51000 ekin = 1.1208492449785 | erot = 1.94437394210229 | epot = -12.1985723162998 | etot = -9.13334912921904 +52000 ekin = 1.12470549785227 | erot = 1.93529800314884 | epot = -12.1933526301511 | etot = -9.13334912914995 +53000 ekin = 1.12864556674951 | erot = 1.93145365271676 | epot = -12.1934483485499 | etot = -9.13334912908359 +54000 ekin = 1.13216113523062 | erot = 1.93430274875519 | epot = -12.1998130130122 | etot = -9.13334912902642 +55000 ekin = 1.13481106600208 | erot = 1.94490436967254 | epot = -12.2130645647023 | etot = -9.13334912902767 +56000 ekin = 1.1361434353579 | erot = 1.96361884590798 | epot = -12.2331114103532 | etot = -9.13334912908732 +57000 ekin = 1.13563178311256 | erot = 1.99002978527255 | epot = -12.2590106975987 | etot = -9.13334912921356 +58000 ekin = 1.13263976908221 | erot = 2.02286978616504 | epot = -12.2888586846527 | etot = -9.13334912940548 +59000 ekin = 1.1264242611341 | erot = 2.06004413441712 | epot = -12.319817525203 | etot = -9.13334912965174 +60000 ekin = 1.11618536041514 | erot = 2.09876774945547 | epot = -12.3483022398006 | etot = -9.13334912993001 +61000 ekin = 1.1011681041785 | erot = 2.13581434618267 | epot = -12.3703315805685 | etot = -9.13334913020729 +62000 ekin = 1.0808163752179 | erot = 2.16786879318298 | epot = -12.3820342988434 | etot = -9.13334913044257 +63000 ekin = 1.05497014428139 | erot = 2.1919450325443 | epot = -12.3802643074577 | etot = -9.133349130632 +64000 ekin = 1.02408601603151 | erot = 2.20562384873123 | epot = -12.363058995418 | etot = -9.1333491306553 +65000 ekin = 0.989434415807667 | erot = 2.20769180278651 | epot = -12.3304753491252 | etot = -9.13334913053104 +66000 ekin = 0.953195593563851 | erot = 2.19842250482622 | epot = -12.284967228654 | etot = -9.13334913026394 +67000 ekin = 0.918366365968241 | erot = 2.17942400884177 | epot = -12.231139504705 | etot = -9.13334912989501 +68000 ekin = 0.88846781466627 | erot = 2.15321364358197 | epot = -12.1750305877204 | etot = -9.13334912947211 +69000 ekin = 0.867150037001639 | erot = 2.12288633704371 | epot = -12.123385503121 | etot = -9.13334912907568 +70000 ekin = 0.857579951604763 | erot = 2.09151913845149 | epot = -12.0824482188433 | etot = -9.13334912878702 +71000 ekin = 0.86181542526747 | erot = 2.06157004239559 | epot = -12.0567345963622 | etot = -9.13334912869911 +72000 ekin = 0.880191815685442 | erot = 2.0343527543936 | epot = -12.0478936988734 | etot = -9.13334912879437 +73000 ekin = 0.911201453876623 | erot = 2.00982694750396 | epot = -12.0543775304381 | etot = -9.13334912905754 +74000 ekin = 0.951849895585052 | erot = 1.98685418272619 | epot = -12.0720532077347 | etot = -9.13334912942345 +75000 ekin = 0.998151008641142 | erot = 1.96362530027596 | epot = -12.0951254387265 | etot = -9.13334912980944 +76000 ekin = 1.04581734271581 | erot = 1.93821700241347 | epot = -12.1173834752671 | etot = -9.13334913013781 +77000 ekin = 1.09091996835692 | erot = 1.90910715282276 | epot = -12.1333762515352 | etot = -9.13334913035557 +78000 ekin = 1.13037631927904 | erot = 1.87551578135374 | epot = -12.139241231075 | etot = -9.13334913044224 +79000 ekin = 1.1621958859777 | erot = 1.83750580183249 | epot = -12.1330508182183 | etot = -9.13334913040809 +80000 ekin = 1.18548972632215 | erot = 1.79585942669976 | epot = -12.1146982833062 | etot = -9.13334913028424 +81000 ekin = 1.20030605718936 | erot = 1.75181365939736 | epot = -12.0854688466955 | etot = -9.1333491301088 +82000 ekin = 1.20737786492176 | erot = 1.70676694760209 | epot = -12.0474939424388 | etot = -9.13334912991494 +83000 ekin = 1.20786051402051 | erot = 1.66205278152621 | epot = -12.0032624252715 | etot = -9.1333491297248 +84000 ekin = 1.20310991572454 | erot = 1.6188291324731 | epot = -11.9552881777459 | etot = -9.13334912954824 +85000 ekin = 1.19452073297143 | erot = 1.57808043002408 | epot = -11.9059502923817 | etot = -9.13334912938621 +86000 ekin = 1.18342100682536 | erot = 1.54069268896226 | epot = -11.8574628250233 | etot = -9.1333491292357 +87000 ekin = 1.17100858957323 | erot = 1.50755090689507 | epot = -11.8119086255615 | etot = -9.13334912909325 +88000 ekin = 1.15831377551661 | erot = 1.47961680456709 | epot = -11.7712797090415 | etot = -9.13334912895782 +89000 ekin = 1.1461768281738 | erot = 1.4579637812888 | epot = -11.7374897382936 | etot = -9.13334912883096 +90000 ekin = 1.13523447969402 | erot = 1.44376438030013 | epot = -11.7123479887107 | etot = -9.13334912871654 +91000 ekin = 1.12591345720532 | erot = 1.43823772500936 | epot = -11.6975003108345 | etot = -9.13334912861983 +92000 ekin = 1.11843099489269 | erot = 1.44256930748506 | epot = -11.6943494309244 | etot = -9.1333491285466 +93000 ekin = 1.112803296348 | erot = 1.45781524814474 | epot = -11.7039676729951 | etot = -9.13334912850232 +94000 ekin = 1.10886209127324 | erot = 1.48480045701866 | epot = -11.7270116767841 | etot = -9.13334912849224 +95000 ekin = 1.10627886010325 | erot = 1.52396220647535 | epot = -11.7635901951105 | etot = -9.13334912853194 +96000 ekin = 1.10459509814408 | erot = 1.57519859223418 | epot = -11.8131428189843 | etot = -9.13334912860609 +97000 ekin = 1.1032594376989 | erot = 1.63800664193795 | epot = -11.8746152083616 | etot = -9.13334912872477 +98000 ekin = 1.10166959581631 | erot = 1.71130689804966 | epot = -11.9463256227538 | etot = -9.1333491288878 +99000 ekin = 1.0992184938515 | erot = 1.79339905630356 | epot = -12.025966679247 | etot = -9.13334912909191 +100000 ekin = 1.09534596880096 | erot = 1.88196872528567 | epot = -12.110663823416 | etot = -9.13334912932934 +101000 ekin = 1.08959720755109 | erot = 1.97415616931449 | epot = -12.1971025064518 | etot = -9.13334912958625 +102000 ekin = 1.08168751154809 | erot = 2.06670282185173 | epot = -12.2817394632424 | etot = -9.13334912984258 +103000 ekin = 1.07156932342309 | erot = 2.15618192508059 | epot = -12.3611003785771 | etot = -9.1333491300734 +104000 ekin = 1.0594923799607 | erot = 2.23930158373565 | epot = -12.4321430939483 | etot = -9.13334913025199 +105000 ekin = 1.04604342224879 | erot = 2.31323902285846 | epot = -12.492631575493 | etot = -9.13334913038572 +106000 ekin = 1.03224316318565 | erot = 2.37579242095985 | epot = -12.5413847145642 | etot = -9.13334913041871 +107000 ekin = 1.01951120148941 | erot = 2.42585603740569 | epot = -12.5787163692802 | etot = -9.13334913038506 +108000 ekin = 1.00875017477221 | erot = 2.46348952984496 | epot = -12.6055888348734 | etot = -9.13334913025625 +109000 ekin = 1.00109573552412 | erot = 2.48980806114974 | epot = -12.6242529267278 | etot = -9.13334913005397 +110000 ekin = 0.997931591358304 | erot = 2.50673918610807 | epot = -12.6380199072775 | etot = -9.13334912981118 +111000 ekin = 1.00076792351343 | erot = 2.5166591537305 | epot = -12.6507762068076 | etot = -9.13334912956365 +112000 ekin = 1.01109610479951 | erot = 2.52200701599662 | epot = -12.6664522501391 | etot = -9.133349129343 +113000 ekin = 1.0301901681791 | erot = 2.52496101252893 | epot = -12.6885003099863 | etot = -9.13334912927822 +114000 ekin = 1.05821017520655 | erot = 2.52722573627522 | epot = -12.7187850407016 | etot = -9.13334912921986 +115000 ekin = 1.09472530400172 | erot = 2.5300393044883 | epot = -12.7581137377193 | etot = -9.13334912922923 +116000 ekin = 1.13884650903364 | erot = 2.53414832430445 | epot = -12.8063439626438 | etot = -9.13334912930572 +117000 ekin = 1.18909444999517 | erot = 2.53980839277126 | epot = -12.8622519722148 | etot = -9.1333491294484 +118000 ekin = 1.24341490970508 | erot = 2.54678348242624 | epot = -12.9235475217867 | etot = -9.13334912965538 +119000 ekin = 1.29923662064227 | erot = 2.55432909400996 | epot = -12.9869148445729 | etot = -9.13334912992068 +120000 ekin = 1.35358959215683 | erot = 2.5611861592178 | epot = -13.0481248816036 | etot = -9.13334913022902 +121000 ekin = 1.40329803815488 | erot = 2.5656313586164 | epot = -13.1022785273253 | etot = -9.13334913055406 +122000 ekin = 1.44524692196652 | erot = 2.56562448409207 | epot = -13.1442205369173 | etot = -9.13334913085867 +123000 ekin = 1.47669540804869 | erot = 2.55906317998187 | epot = -13.169107719131 | etot = -9.13334913110044 +124000 ekin = 1.49558302658199 | erot = 2.54411105943705 | epot = -13.1730432172612 | etot = -9.13334913124216 +125000 ekin = 1.50076122489775 | erot = 2.51952798471295 | epot = -13.1536383408713 | etot = -9.13334913126062 +126000 ekin = 1.49214728684746 | erot = 2.48515933103509 | epot = -13.1106557490374 | etot = -9.13334913115489 +127000 ekin = 1.47053410713985 | erot = 2.44174480075121 | epot = -13.0456280388476 | etot = -9.13334913095659 +128000 ekin = 1.43743445323531 | erot = 2.39059049317546 | epot = -12.961374077076 | etot = -9.13334913066526 +129000 ekin = 1.39501109707075 | erot = 2.3338012012582 | epot = -12.8621614286437 | etot = -9.13334913031472 +130000 ekin = 1.34584042016769 | erot = 2.27401545397177 | epot = -12.7532050040794 | etot = -9.13334912993992 +131000 ekin = 1.29268930786602 | erot = 2.21410134111225 | epot = -12.6401397785509 | etot = -9.1333491295726 +132000 ekin = 1.23832315616831 | erot = 2.15686384200886 | epot = -12.5285361274155 | etot = -9.13334912923836 +133000 ekin = 1.18535267681202 | erot = 2.10479906741759 | epot = -12.4235008731853 | etot = -9.13334912895568 +134000 ekin = 1.13612155562816 | erot = 2.05991346428629 | epot = -12.3293841486505 | etot = -9.133349128736 +135000 ekin = 1.09263262326054 | erot = 2.02360952444367 | epot = -12.2495912762905 | etot = -9.13334912858628 +136000 ekin = 1.05650575788347 | erot = 1.99662030668685 | epot = -12.1864751930781 | etot = -9.13334912850776 +137000 ekin = 1.02895878679454 | erot = 1.97899212834891 | epot = -12.1413000436434 | etot = -9.13334912849995 +138000 ekin = 1.01080388995842 | erot = 1.9701351217224 | epot = -12.1142881402332 | etot = -9.13334912855242 +139000 ekin = 1.00245459395339 | erot = 1.96888144460886 | epot = -12.1046851672404 | etot = -9.13334912867811 +140000 ekin = 1.0039378074061 | erot = 1.97333010973467 | epot = -12.1106170460029 | etot = -9.13334912886208 +141000 ekin = 1.01490973367025 | erot = 1.98104530944812 | epot = -12.1293041722138 | etot = -9.13334912909543 +142000 ekin = 1.03468044934409 | erot = 1.98917872502454 | epot = -12.1572083037338 | etot = -9.13334912936515 +143000 ekin = 1.06225104646168 | erot = 1.99463134790809 | epot = -12.1902315240234 | etot = -9.13334912965366 +144000 ekin = 1.09636709127245 | erot = 1.99441220318426 | epot = -12.2241284243807 | etot = -9.13334912992396 +145000 ekin = 1.13559045362118 | erot = 1.98572590466038 | epot = -12.2546654884646 | etot = -9.13334913018302 +146000 ekin = 1.17838854122089 | erot = 1.96612892354289 | epot = -12.2778665951539 | etot = -9.13334913039009 +147000 ekin = 1.2230069974918 | erot = 1.9340512939501 | epot = -12.2904074219633 | etot = -9.13334913052135 +148000 ekin = 1.2678567786302 | erot = 1.88891621350878 | epot = -12.2901221227001 | etot = -9.1333491305611 +149000 ekin = 1.31170551487303 | erot = 1.83123494690903 | epot = -12.2762895922888 | etot = -9.13334913050675 +150000 ekin = 1.35361858091203 | erot = 1.76263607509644 | epot = -12.2496037863731 | etot = -9.13334913036465 +151000 ekin = 1.39299848911433 | erot = 1.68572491420637 | epot = -12.2120725334746 | etot = -9.13334913015392 +152000 ekin = 1.42958376961915 | erot = 1.60381549112362 | epot = -12.1667483906424 | etot = -9.13334912989958 +153000 ekin = 1.46340801747597 | erot = 1.52060159601931 | epot = -12.1173587431249 | etot = -9.13334912962961 +154000 ekin = 1.49472650224564 | erot = 1.43981503875285 | epot = -12.0678906703691 | etot = -9.1333491293706 +155000 ekin = 1.52392161825082 | erot = 1.36491657683223 | epot = -12.0221873242286 | etot = -9.13334912914557 +156000 ekin = 1.55140022159559 | erot = 1.29884972381827 | epot = -11.9835990743857 | etot = -9.1333491289718 +157000 ekin = 1.57749707056591 | erot = 1.24387068637226 | epot = -11.9547168857974 | etot = -9.13334912885921 +158000 ekin = 1.60239506185786 | erot = 1.20145363967816 | epot = -11.9371978303525 | etot = -9.13334912881648 +159000 ekin = 1.62604462003791 | erot = 1.17226436760499 | epot = -11.931658116485 | etot = -9.13334912884206 +160000 ekin = 1.64813303486552 | erot = 1.15619534708316 | epot = -11.93767751088 | etot = -9.13334912893129 +161000 ekin = 1.66807327612987 | erot = 1.15245312716193 | epot = -11.9538755323662 | etot = -9.13334912907437 +162000 ekin = 1.68501875283066 | erot = 1.15969471512808 | epot = -11.978062597216 | etot = -9.13334912925728 +163000 ekin = 1.69790620824686 | erot = 1.17620989126109 | epot = -12.0074652289693 | etot = -9.13334912946133 +164000 ekin = 1.7055271179841 | erot = 1.20014309389834 | epot = -12.0390193415467 | etot = -9.13334912966428 +165000 ekin = 1.70662691809365 | erot = 1.22974121417727 | epot = -12.0697172621128 | etot = -9.13334912984184 +166000 ekin = 1.70002908026867 | erot = 1.26360423252418 | epot = -12.0969824427633 | etot = -9.13334912997049 +167000 ekin = 1.68477683955904 | erot = 1.30090518403772 | epot = -12.1190311536269 | etot = -9.1333491300301 +168000 ekin = 1.66027923283209 | erot = 1.34154370359082 | epot = -12.1351720664311 | etot = -9.13334913000816 +169000 ekin = 1.62644124957751 | erot = 1.38619810991404 | epot = -12.1459884893943 | etot = -9.13334912990279 +170000 ekin = 1.58375251890797 | erot = 1.43625221626198 | epot = -12.153353864895 | etot = -9.13334912972505 +171000 ekin = 1.53331003043946 | erot = 1.49359459893415 | epot = -12.1602537588723 | etot = -9.13334912949871 +172000 ekin = 1.47676106161418 | erot = 1.56031583407051 | epot = -12.17042602494 | etot = -9.13334912925535 +173000 ekin = 1.41695754705538 | erot = 1.63848249765424 | epot = -12.1887891730445 | etot = -9.13334912833489 +174000 ekin = 1.3593768430449 | erot = 1.72968793645253 | epot = -12.2224139078251 | etot = -9.13334912832771 +175000 ekin = 1.30537540818815 | erot = 1.83369980102279 | epot = -12.2724243375751 | etot = -9.13334912836421 +176000 ekin = 1.25571357800303 | erot = 1.94952726339969 | epot = -12.3385899698488 | etot = -9.13334912844608 +177000 ekin = 1.21104692225308 | erot = 2.07558802224412 | epot = -12.4199840730639 | etot = -9.13334912856671 +178000 ekin = 1.1718951205703 | erot = 2.20976079574673 | epot = -12.5150050450639 | etot = -9.13334912874691 +179000 ekin = 1.13864315857365 | erot = 2.34949890132923 | epot = -12.6214911888114 | etot = -9.13334912890848 +180000 ekin = 1.11156621835588 | erot = 2.49234008540043 | epot = -12.7372554328246 | etot = -9.13334912906826 +181000 ekin = 1.09087167613581 | erot = 2.63567357536181 | epot = -12.8598943807499 | etot = -9.13334912925225 +182000 ekin = 1.07675226579837 | erot = 2.77693577183374 | epot = -12.9870371670193 | etot = -9.13334912938722 +183000 ekin = 1.0694229423415 | erot = 2.91405263083485 | epot = -13.1168247026763 | etot = -9.13334912949999 +184000 ekin = 1.06913488705839 | erot = 3.04520163111703 | epot = -13.2476856477703 | etot = -9.13334912959484 +185000 ekin = 1.07614345922792 | erot = 3.16875772929967 | epot = -13.3782503182127 | etot = -9.13334912968508 +186000 ekin = 1.09060563376754 | erot = 3.28317984154898 | epot = -13.5071346051103 | etot = -9.1333491297938 +187000 ekin = 1.11239929858156 | erot = 3.38683780589129 | epot = -13.6325862344245 | etot = -9.13334912995164 +188000 ekin = 1.14088837562652 | erot = 3.47780595660551 | epot = -13.7520434624197 | etot = -9.13334913018771 +189000 ekin = 1.17469755695859 | erot = 3.55369218298284 | epot = -13.861738870457 | etot = -9.13334913051552 +190000 ekin = 1.21158961983351 | erot = 3.61161008256105 | epot = -13.9565488333131 | etot = -9.1333491309185 +191000 ekin = 1.24837558083739 | erot = 3.64780345127581 | epot = -14.0295281634884 | etot = -9.13334913137519 +192000 ekin = 1.28102311682972 | erot = 3.65810395429013 | epot = -14.0724762027872 | etot = -9.1333491316674 +193000 ekin = 1.3059832081699 | erot = 3.64139295006508 | epot = -14.0807252900248 | etot = -9.13334913178983 +194000 ekin = 1.32049648836629 | erot = 3.59844552363041 | epot = -14.0522911436919 | etot = -9.13334913169516 +195000 ekin = 1.32298604774279 | erot = 3.53212928134945 | epot = -13.9884644604287 | etot = -9.1333491313365 +196000 ekin = 1.31323645162571 | erot = 3.44751612705298 | epot = -13.8941017095228 | etot = -9.13334913084408 +197000 ekin = 1.29228934698143 | erot = 3.35072340322484 | epot = -13.7763618804982 | etot = -9.13334913029193 +198000 ekin = 1.26212633786626 | erot = 3.24789114381976 | epot = -13.6433666114223 | etot = -9.13334912973633 +199000 ekin = 1.22527047461707 | erot = 3.14483705467186 | epot = -13.5034566585623 | etot = -9.1333491292734 +200000 ekin = 1.18441799207224 | erot = 3.04594245962971 | epot = -13.3637095806209 | etot = -9.133349128919 +201000 ekin = 1.14216630511931 | erot = 2.95390025492329 | epot = -13.2294156887263 | etot = -9.13334912868374 +202000 ekin = 1.10084220211731 | erot = 2.86987712396318 | epot = -13.1040684546426 | etot = -9.13334912856206 +203000 ekin = 1.06240856568998 | erot = 2.79366067226801 | epot = -12.9894183664989 | etot = -9.13334912854089 +204000 ekin = 1.02841768821206 | erot = 2.7238914427548 | epot = -12.8856582595711 | etot = -9.13334912860425 +205000 ekin = 0.999988405220642 | erot = 2.65832732458283 | epot = -12.7916648585382 | etot = -9.1333491287347 +206000 ekin = 0.977799621225039 | erot = 2.59412391514158 | epot = -12.7052726652791 | etot = -9.13334912891246 +207000 ekin = 0.96210565396534 | erot = 2.52813792126086 | epot = -12.6235927043392 | etot = -9.13334912911298 +208000 ekin = 0.952783648018826 | erot = 2.4572664289228 | epot = -12.5433992062482 | etot = -9.13334912930654 +209000 ekin = 0.949416945748555 | erot = 2.37882137049688 | epot = -12.4615874457061 | etot = -9.13334912946071 +210000 ekin = 0.951402263215277 | erot = 2.2909093941919 | epot = -12.3756607869538 | etot = -9.13334912954662 +211000 ekin = 0.95805195207771 | erot = 2.19275562021856 | epot = -12.2841567018434 | etot = -9.13334912954713 +212000 ekin = 0.968659667700622 | erot = 2.08489619855804 | epot = -12.1869049957195 | etot = -9.1333491294608 +213000 ekin = 0.982515908120138 | erot = 1.96918422280988 | epot = -12.0850492602323 | etot = -9.13334912930225 +214000 ekin = 0.998888701919955 | erot = 1.84860041861919 | epot = -11.9808382496354 | etot = -9.13334912909625 +215000 ekin = 1.0170013491259 | erot = 1.72690897492172 | epot = -11.8772594529192 | etot = -9.13334912887158 +216000 ekin = 1.03603050122475 | erot = 1.60822693577827 | epot = -11.7776065656585 | etot = -9.13334912865547 +217000 ekin = 1.05512477228492 | erot = 1.496579175338 | epot = -11.6850530760951 | etot = -9.13334912847215 +218000 ekin = 1.07342860744204 | erot = 1.39550092670185 | epot = -11.6022786624837 | etot = -9.13334912833986 +219000 ekin = 1.09009860355593 | erot = 1.30773521951561 | epot = -11.531182951341 | etot = -9.13334912826951 +220000 ekin = 1.10431207607363 | erot = 1.23505496062892 | epot = -11.4727161649659 | etot = -9.13334912826336 +221000 ekin = 1.11527717993055 | erot = 1.17821867809255 | epot = -11.426844986338 | etot = -9.13334912831486 +222000 ekin = 1.12225437592976 | erot = 1.1370482394415 | epot = -11.3926517437816 | etot = -9.13334912841031 +223000 ekin = 1.1245929762141 | erot = 1.11060060825111 | epot = -11.3685427129973 | etot = -9.13334912853205 +224000 ekin = 1.12177911879611 | erot = 1.0973962554393 | epot = -11.3525245028961 | etot = -9.13334912866071 +225000 ekin = 1.11348637905745 | erot = 1.0956640253194 | epot = -11.3424995331558 | etot = -9.133349128779 +226000 ekin = 1.09961800000694 | erot = 1.10360909760954 | epot = -11.3365762264851 | etot = -9.13334912886863 +227000 ekin = 1.08033165066207 | erot = 1.1195273004342 | epot = -11.3332080800319 | etot = -9.13334912893563 +228000 ekin = 1.0560460287277 | erot = 1.14187865421875 | epot = -11.331273811917 | etot = -9.13334912897058 +229000 ekin = 1.02742418663498 | erot = 1.16938489301688 | epot = -11.3301582086284 | etot = -9.13334912897658 +230000 ekin = 0.995339184991514 | erot = 1.20102048198626 | epot = -11.3297087959369 | etot = -9.13334912895908 +231000 ekin = 0.960829492708653 | erot = 1.23597735762313 | epot = -11.3301559792544 | etot = -9.13334912892258 +232000 ekin = 0.925050432735229 | erot = 1.27360958612392 | epot = -11.3320091477354 | etot = -9.13334912887625 +233000 ekin = 0.889225435959757 | erot = 1.31337910210636 | epot = -11.3359536668893 | etot = -9.1333491288232 +234000 ekin = 0.854600006628753 | erot = 1.35483402381923 | epot = -11.3427831592148 | etot = -9.13334912876681 +235000 ekin = 0.822390924845247 | erot = 1.39757430015836 | epot = -11.3533143537194 | etot = -9.1333491287158 +236000 ekin = 0.793732848711906 | erot = 1.44121433399065 | epot = -11.3682963113763 | etot = -9.13334912867375 +237000 ekin = 0.76963219121953 | erot = 1.48535644446062 | epot = -11.3883377643265 | etot = -9.13334912864631 +238000 ekin = 0.750918993366152 | erot = 1.52956143549206 | epot = -11.4138295574958 | etot = -9.13334912863755 +239000 ekin = 0.738206267497332 | erot = 1.57333361162144 | epot = -11.4448890077678 | etot = -9.13334912864905 +240000 ekin = 0.731862193744161 | erot = 1.61613149974219 | epot = -11.4813428221655 | etot = -9.1333491286792 +241000 ekin = 0.731999328002225 | erot = 1.65741090456852 | epot = -11.5227593612935 | etot = -9.13334912872278 +242000 ekin = 0.738482620157526 | erot = 1.69669130986301 | epot = -11.5685230587944 | etot = -9.13334912877383 +243000 ekin = 0.75095504232561 | erot = 1.73364929482317 | epot = -11.6179534659685 | etot = -9.13334912881975 +244000 ekin = 0.768877080466842 | erot = 1.76822360275613 | epot = -11.6704498120771 | etot = -9.13334912885415 +245000 ekin = 0.79157392929488 | erot = 1.80068045121312 | epot = -11.7256035093795 | etot = -9.13334912887146 +246000 ekin = 0.818282914271808 | erot = 1.8316410744517 | epot = -11.7832731175941 | etot = -9.13334912887063 +247000 ekin = 0.84819362160195 | erot = 1.86205096555233 | epot = -11.8435937160101 | etot = -9.13334912885584 +248000 ekin = 0.880474358635757 | erot = 1.89308546777779 | epot = -11.90690895525 | etot = -9.13334912883643 +249000 ekin = 0.914280881219526 | erot = 1.9259971322387 | epot = -11.9736271422841 | etot = -9.13334912882583 +250000 ekin = 0.948746730716735 | erot = 1.96192054843707 | epot = -12.0440164079939 | etot = -9.13334912884008 +251000 ekin = 0.982959063854598 | erot = 2.00165977259877 | epot = -12.1179679653482 | etot = -9.13334912889487 +252000 ekin = 1.01592948249879 | erot = 2.04549252396337 | epot = -12.1947711354631 | etot = -9.13334912900098 +253000 ekin = 1.04657777484006 | erot = 2.09303441305928 | epot = -12.2729613170592 | etot = -9.13334912915986 +254000 ekin = 1.07373541755098 | erot = 2.14319803018411 | epot = -12.350282577098 | etot = -9.13334912936295 +255000 ekin = 1.0962016316305 | erot = 2.19430966720506 | epot = -12.4238604284171 | etot = -9.13334912958158 +256000 ekin = 1.11287206428172 | erot = 2.24438579427395 | epot = -12.4906069883384 | etot = -9.13334912978273 +257000 ekin = 1.12287782510647 | erot = 2.29146665865368 | epot = -12.5476936136915 | etot = -9.13334912993139 +258000 ekin = 1.12572293500287 | erot = 2.33396623628233 | epot = -12.5930383012892 | etot = -9.133349130004 +259000 ekin = 1.12139026023665 | erot = 2.37095948468519 | epot = -12.6256988749106 | etot = -9.13334912998877 +260000 ekin = 1.11036122819349 | erot = 2.40229658115363 | epot = -12.6460069392472 | etot = -9.13334912990009 +261000 ekin = 1.09354805445101 | erot = 2.42847877902905 | epot = -12.6553759632423 | etot = -9.13334912976222 +262000 ekin = 1.07216031825813 | erot = 2.45046938603018 | epot = -12.6559788338922 | etot = -9.13334912960391 +263000 ekin = 1.04754368718323 | erot = 2.46943297797192 | epot = -12.6503257946119 | etot = -9.13334912945675 +264000 ekin = 1.02102495133859 | erot = 2.4864784463715 | epot = -12.6408525270504 | etot = -9.13334912934026 +265000 ekin = 0.993788783443924 | erot = 2.50247063136404 | epot = -12.6296085440768 | etot = -9.13334912926887 +266000 ekin = 0.966800247930213 | erot = 2.51790683905026 | epot = -12.6180562162303 | etot = -9.1333491292498 +267000 ekin = 0.940784249459517 | erot = 2.53283827184827 | epot = -12.6069716505896 | etot = -9.13334912928181 +268000 ekin = 0.916272152394691 | erot = 2.5468461215252 | epot = -12.5964674032731 | etot = -9.13334912935317 +269000 ekin = 0.893722172477521 | erot = 2.55907244306963 | epot = -12.5861437450347 | etot = -9.13334912948752 +270000 ekin = 0.873709285129145 | erot = 2.56799722891229 | epot = -12.5750556436019 | etot = -9.13334912956044 +271000 ekin = 0.857156433251724 | erot = 2.57226369508359 | epot = -12.562769257908 | etot = -9.13334912957266 +272000 ekin = 0.845541083724155 | erot = 2.57096110909456 | epot = -12.5498513223268 | etot = -9.13334912950808 +273000 ekin = 0.840983736969839 | erot = 2.56364270819375 | epot = -12.5379755745176 | etot = -9.13334912935399 +274000 ekin = 0.846103061110545 | erot = 2.55054497183583 | epot = -12.5299971620895 | etot = -9.13334912914318 +275000 ekin = 0.863570741244989 | erot = 2.53260377851036 | epot = -12.5295236486812 | etot = -9.13334912892586 +276000 ekin = 0.895419299415286 | erot = 2.51114645014759 | epot = -12.5399148783703 | etot = -9.13334912880747 +277000 ekin = 0.942302359418826 | erot = 2.48734970425668 | epot = -12.563001192512 | etot = -9.13334912883648 +278000 ekin = 1.00299069941595 | erot = 2.46199112036399 | epot = -12.5983309488096 | etot = -9.13334912902968 +279000 ekin = 1.0743456158927 | erot = 2.4352977459076 | epot = -12.6429924911397 | etot = -9.13334912933943 +280000 ekin = 1.15182340984049 | erot = 2.4071159636552 | epot = -12.6922885031802 | etot = -9.13334912968449 +281000 ekin = 1.23030856581844 | erot = 2.37726964751242 | epot = -12.7409273433238 | etot = -9.13334912999295 +282000 ekin = 1.30483974879804 | erot = 2.34551973870782 | epot = -12.7837086176988 | etot = -9.13334913019296 +283000 ekin = 1.37151257999484 | erot = 2.31231452819892 | epot = -12.8171762384383 | etot = -9.1333491302445 +284000 ekin = 1.42789685319431 | erot = 2.27901843146214 | epot = -12.8402644148117 | etot = -9.13334913015527 +285000 ekin = 1.47299679574515 | erot = 2.24762833985833 | epot = -12.8539742655641 | etot = -9.13334912996062 +286000 ekin = 1.50701906587751 | erot = 2.2205005628335 | epot = -12.8608687584219 | etot = -9.13334912971089 +287000 ekin = 1.53099472144815 | erot = 2.19999584806531 | epot = -12.8643396989725 | etot = -9.133349129459 +288000 ekin = 1.54636449768925 | erot = 2.18811490987536 | epot = -12.8678285368153 | etot = -9.13334912925072 +289000 ekin = 1.55461163491252 | erot = 2.18618804174404 | epot = -12.874148805774 | etot = -9.13334912911742 +290000 ekin = 1.5569942867472 | erot = 2.19466879450655 | epot = -12.8850122103273 | etot = -9.13334912907358 +291000 ekin = 1.55439775255695 | erot = 2.21306131818056 | epot = -12.9008081998541 | etot = -9.13334912911663 +292000 ekin = 1.54729960240307 | erot = 2.23998314422064 | epot = -12.9206318758547 | etot = -9.13334912923097 +293000 ekin = 1.53582108608452 | erot = 2.27333490842462 | epot = -12.9425051239033 | etot = -9.13334912939421 +294000 ekin = 1.51982864506225 | erot = 2.31049721096962 | epot = -12.963674985627 | etot = -9.13334912959509 +295000 ekin = 1.4990515421338 | erot = 2.34851873984041 | epot = -12.9809194117674 | etot = -9.13334912979322 +296000 ekin = 1.47319364802849 | erot = 2.38443281021178 | epot = -12.9909755882228 | etot = -9.13334912998248 +297000 ekin = 1.44203124546021 | erot = 2.41536854590052 | epot = -12.9907489215106 | etot = -9.13334913014987 +298000 ekin = 1.40549976702133 | erot = 2.438674090462 | epot = -12.9775229877658 | etot = -9.13334913028248 +299000 ekin = 1.36377241662842 | erot = 2.45204871800543 | epot = -12.9491702650007 | etot = -9.13334913036682 +300000 ekin = 1.31732711912188 | erot = 2.4536840809266 | epot = -12.9043603304393 | etot = -9.13334913039078 +301000 ekin = 1.2669902241474 | erot = 2.44240353914669 | epot = -12.8427428936401 | etot = -9.13334913034601 +302000 ekin = 1.21394210637168 | erot = 2.41777278593021 | epot = -12.7650640225331 | etot = -9.13334913023125 +303000 ekin = 1.1596741442933 | erot = 2.380151896837 | epot = -12.6731751711843 | etot = -9.13334913005402 +304000 ekin = 1.10589726251281 | erot = 2.33066939618196 | epot = -12.5699157885238 | etot = -9.13334912982902 +305000 ekin = 1.05441504199238 | erot = 2.27111808933726 | epot = -12.4588822609056 | etot = -9.13334912957594 +306000 ekin = 1.00698421397122 | erot = 2.20379218514064 | epot = -12.3441255284267 | etot = -9.13334912931484 +307000 ekin = 0.965188337627229 | erot = 2.13129764385414 | epot = -12.2298351105443 | etot = -9.13334912906297 +308000 ekin = 0.930345631944139 | erot = 2.05636814615571 | epot = -12.1200629069324 | etot = -9.13334912883259 +309000 ekin = 0.903461768092625 | erot = 1.98167791132874 | epot = -12.0184888080534 | etot = -9.13334912863207 +310000 ekin = 0.885228515007679 | erot = 1.90967870211578 | epot = -11.9282563455879 | etot = -9.13334912846441 +311000 ekin = 0.876047647700181 | erot = 1.84263812610051 | epot = -11.8520349021326 | etot = -9.13334912833191 +312000 ekin = 0.876068182198755 | erot = 1.78248869456891 | epot = -11.7919060050058 | etot = -9.13334912823816 +313000 ekin = 0.88522398596972 | erot = 1.73072892882223 | epot = -11.7493020429808 | etot = -9.13334912818882 +314000 ekin = 0.903258342515012 | erot = 1.68832066988356 | epot = -11.7249281405897 | etot = -9.13334912819118 +315000 ekin = 0.929731391718417 | erot = 1.65558558099718 | epot = -11.7186661009682 | etot = -9.1333491282526 +316000 ekin = 0.964013828970745 | erot = 1.63211973509034 | epot = -11.7294826924389 | etot = -9.1333491283778 +317000 ekin = 1.00527629211694 | erot = 1.61675326466471 | epot = -11.7553786853475 | etot = -9.13334912856588 +318000 ekin = 1.05248736450164 | erot = 1.60758570940571 | epot = -11.7934222027149 | etot = -9.13334912880761 +319000 ekin = 1.10443332868176 | erot = 1.60212494474522 | epot = -11.8399074025106 | etot = -9.13334912908365 +320000 ekin = 1.1597692492088 | erot = 1.5975452610542 | epot = -11.890663639627 | etot = -9.133349129364 +321000 ekin = 1.21710352305734 | erot = 1.59105554518188 | epot = -11.941508197852 | etot = -9.13334912961278 +322000 ekin = 1.2751075118954 | erot = 1.58033324923112 | epot = -11.9887898909202 | etot = -9.13334912979368 +323000 ekin = 1.33263084645785 | erot = 1.56394390937369 | epot = -12.0299238857107 | etot = -9.1333491298792 +324000 ekin = 1.38879590712293 | erot = 1.54164678485268 | epot = -12.0637918218341 | etot = -9.13334912985847 +325000 ekin = 1.44304623679791 | erot = 1.51450056885294 | epot = -12.0908959353913 | etot = -9.13334912974046 +326000 ekin = 1.49513435445767 | erot = 1.4847307306608 | epot = -12.1132142146709 | etot = -9.13334912955244 +327000 ekin = 1.54505065938433 | erot = 1.45538400860376 | epot = -12.1337837973218 | etot = -9.13334912933371 +328000 ekin = 1.59290981434341 | erot = 1.4298478820938 | epot = -12.1561068255642 | etot = -9.133349129127 +329000 ekin = 1.63881860975713 | erot = 1.41133335467837 | epot = -12.1835010934069 | etot = -9.13334912897138 +330000 ekin = 1.68274896183183 | erot = 1.40240729591395 | epot = -12.2185053866427 | etot = -9.13334912889693 +331000 ekin = 1.72443467169651 | erot = 1.40463116342082 | epot = -12.2624149640402 | etot = -9.1333491289229 +332000 ekin = 1.7633053367441 | erot = 1.41833479327521 | epot = -12.3149892590753 | etot = -9.13334912905599 +333000 ekin = 1.79846823309365 | erot = 1.44253834966298 | epot = -12.3743557120453 | etot = -9.13334912928862 +334000 ekin = 1.82874900591171 | erot = 1.47503277033936 | epot = -12.4371309058484 | etot = -9.13334912959735 +335000 ekin = 1.85279616115881 | erot = 1.5126357019759 | epot = -12.498780993077 | etot = -9.13334912994232 +336000 ekin = 1.8692763055882 | erot = 1.55160162438249 | epot = -12.5542270602391 | etot = -9.13334913026845 +337000 ekin = 1.8771173541396 | erot = 1.5882004977342 | epot = -12.5986669823881 | etot = -9.1333491305143 +338000 ekin = 1.87574840923173 | erot = 1.61938868723024 | epot = -12.6284862270853 | etot = -9.13334913062332 +339000 ekin = 1.86534866362707 | erot = 1.64338736517947 | epot = -12.6420851593667 | etot = -9.13334913056018 +340000 ekin = 1.84695798886959 | erot = 1.66009075059862 | epot = -12.64039786979 | etot = -9.1333491303218 +341000 ekin = 1.82243969076597 | erot = 1.67114820362691 | epot = -12.6269370243332 | etot = -9.13334912994032 +342000 ekin = 1.79428655955809 | erot = 1.67969211618998 | epot = -12.6073278052229 | etot = -9.13334912947479 +343000 ekin = 1.76531632972456 | erot = 1.68978090506957 | epot = -12.5884463637896 | etot = -9.13334912899551 +344000 ekin = 1.73833039739185 | erot = 1.70570000747079 | epot = -12.5773795334318 | etot = -9.1333491285692 +345000 ekin = 1.7158058906016 | erot = 1.73127559556382 | epot = -12.5804306144134 | etot = -9.13334912824796 +346000 ekin = 1.69966353097473 | erot = 1.76931234934788 | epot = -12.6023250083889 | etot = -9.13334912806627 +347000 ekin = 1.69112042623157 | erot = 1.82120184302299 | epot = -12.6456713972978 | etot = -9.1333491280432 +348000 ekin = 1.69061396982628 | erot = 1.88669704033633 | epot = -12.7106601383482 | etot = -9.13334912818561 +349000 ekin = 1.69777681788073 | erot = 1.96382926866215 | epot = -12.7949552150328 | etot = -9.13334912848994 +350000 ekin = 1.71145115010129 | erot = 2.04895591402571 | epot = -12.8937561930686 | etot = -9.13334912894162 +351000 ekin = 1.72974629646061 | erot = 2.13695636910536 | epot = -13.0000517950752 | etot = -9.13334912950918 +352000 ekin = 1.75015893903836 | erot = 2.22162008456652 | epot = -13.105128153744 | etot = -9.13334913013911 +353000 ekin = 1.76978034905474 | erot = 2.29627029646031 | epot = -13.1993997762706 | etot = -9.13334913075554 +354000 ekin = 1.78560210911901 | erot = 2.35462017023483 | epot = -13.2735714106197 | etot = -9.13334913126588 +355000 ekin = 1.79489785472813 | erot = 2.39176336004244 | epot = -13.3200103463512 | etot = -9.13334913158058 +356000 ekin = 1.7956139324659 | erot = 2.40509186859607 | epot = -13.3340549327001 | etot = -9.13334913163815 +357000 ekin = 1.78667091072658 | erot = 2.39487614135014 | epot = -13.3148961835039 | etot = -9.13334913142721 +358000 ekin = 1.7681016723056 | erot = 2.3642989799425 | epot = -13.2657497831719 | etot = -9.13334913092383 +359000 ekin = 1.74170569044756 | erot = 2.31907684809719 | epot = -13.1941316689289 | etot = -9.13334913038417 +360000 ekin = 1.70943632676256 | erot = 2.26611368397356 | epot = -13.1088991405421 | etot = -9.13334912980602 +361000 ekin = 1.67315005965508 | erot = 2.2123416661589 | epot = -13.0188408550996 | etot = -9.13334912928563 +362000 ekin = 1.63480994001619 | erot = 2.16376887379963 | epot = -12.9319279427068 | etot = -9.13334912889101 +363000 ekin = 1.5962260605757 | erot = 2.1246998668386 | epot = -12.8542750560708 | etot = -9.13334912865646 +364000 ekin = 1.55890205833795 | erot = 2.09734631559849 | epot = -12.7895975025214 | etot = -9.133349128585 +365000 ekin = 1.52397421076766 | erot = 2.08181308416726 | epot = -12.7391364235909 | etot = -9.13334912865599 +366000 ekin = 1.49221260733989 | erot = 2.07639009796191 | epot = -12.7019518341345 | etot = -9.13334912883268 +367000 ekin = 1.4640595236492 | erot = 2.07805510122135 | epot = -12.6754637539425 | etot = -9.133349129072 +368000 ekin = 1.43967726932343 | erot = 2.08307216057558 | epot = -12.6560985592322 | etot = -9.13334912933319 +369000 ekin = 1.41899010811432 | erot = 2.08756917147235 | epot = -12.6399084091713 | etot = -9.13334912958465 +370000 ekin = 1.4017155735671 | erot = 2.08800173652844 | epot = -12.6230664399006 | etot = -9.13334912980506 +371000 ekin = 1.38739280854812 | erot = 2.08146226240604 | epot = -12.6022042009356 | etot = -9.13334912998148 +372000 ekin = 1.3754234030853 | erot = 2.06585193702315 | epot = -12.5746244702122 | etot = -9.13334913010378 +373000 ekin = 1.36513752357851 | erot = 2.03996886737135 | epot = -12.5384555211115 | etot = -9.13334913016165 +374000 ekin = 1.35583949105109 | erot = 2.00351975772453 | epot = -12.4927083789448 | etot = -9.13334913016913 +375000 ekin = 1.34694157711384 | erot = 1.95716038268554 | epot = -12.437451089867 | etot = -9.13334913006761 +376000 ekin = 1.33814968105194 | erot = 1.90258032253335 | epot = -12.374079133482 | etot = -9.13334912989673 +377000 ekin = 1.32936261120742 | erot = 1.84227265725224 | epot = -12.3049843981359 | etot = -9.13334912967628 +378000 ekin = 1.32063159991288 | erot = 1.77926043319027 | epot = -12.2332411625417 | etot = -9.13334912943852 +379000 ekin = 1.31208340368805 | erot = 1.71672941783618 | epot = -12.1621619507397 | etot = -9.13334912921549 +380000 ekin = 1.30384179784167 | erot = 1.65764204155762 | epot = -12.0948329684323 | etot = -9.13334912903296 +381000 ekin = 1.29657917475797 | erot = 1.60487100826659 | epot = -12.0347993118439 | etot = -9.13334912881932 +382000 ekin = 1.29092190134667 | erot = 1.56061067707055 | epot = -11.9848817072419 | etot = -9.13334912882472 +383000 ekin = 1.28620909068407 | erot = 1.52536833769981 | epot = -11.9449265572222 | etot = -9.13334912883829 +384000 ekin = 1.28205683099622 | erot = 1.49922806168804 | epot = -11.9146340215154 | etot = -9.13334912883115 +385000 ekin = 1.27850478017866 | erot = 1.48216189144808 | epot = -11.8940158004137 | etot = -9.13334912878696 +386000 ekin = 1.27603762173996 | erot = 1.47423730493007 | epot = -11.8836240553798 | etot = -9.13334912870974 +387000 ekin = 1.27548287271909 | erot = 1.47565716104739 | epot = -11.8844891623898 | etot = -9.13334912862331 +388000 ekin = 1.2778004458578 | erot = 1.4866096409743 | epot = -11.8977592153981 | etot = -9.13334912856596 +389000 ekin = 1.28381262703566 | erot = 1.50697425852415 | epot = -11.9241360141379 | etot = -9.13334912857811 +390000 ekin = 1.29393930260839 | erot = 1.53598035068258 | epot = -11.9632687819853 | etot = -9.1333491286943 +391000 ekin = 1.30800074456088 | erot = 1.5719098492446 | epot = -12.013259722734 | etot = -9.13334912892847 +392000 ekin = 1.32513099179432 | erot = 1.61197584867722 | epot = -12.0704559697429 | etot = -9.13334912927137 +393000 ekin = 1.3438254300013 | erot = 1.65241448883401 | epot = -12.1295890485245 | etot = -9.13334912968923 +394000 ekin = 1.36212102398624 | erot = 1.68881012624764 | epot = -12.1842802803621 | etot = -9.13334913012818 +395000 ekin = 1.37788072140303 | erot = 1.71661593054073 | epot = -12.2278457824672 | etot = -9.13334913052342 +396000 ekin = 1.38913154512392 | erot = 1.73181112618384 | epot = -12.2542918021045 | etot = -9.13334913079678 +397000 ekin = 1.3943935747973 | erot = 1.73153617599127 | epot = -12.2592788817204 | etot = -9.13334913093185 +398000 ekin = 1.39293904659178 | erot = 1.71441550438834 | epot = -12.2407036818554 | etot = -9.1333491308753 +399000 ekin = 1.38493174777428 | erot = 1.68094766350971 | epot = -12.1992285419453 | etot = -9.13334913066127 +400000 ekin = 1.37142116074086 | erot = 1.6333076419797 | epot = -12.1380779330255 | etot = -9.13334913030493 +401000 ekin = 1.35412991252432 | erot = 1.57501044311775 | epot = -12.0624894855338 | etot = -9.13334912989174 +402000 ekin = 1.33517991856886 | erot = 1.51048364980092 | epot = -11.9790126977736 | etot = -9.13334912940385 +403000 ekin = 1.31709653187253 | erot = 1.44458891478936 | epot = -11.8950345755997 | etot = -9.13334912893783 +404000 ekin = 1.30234590493855 | erot = 1.38198365576739 | epot = -11.8176786892404 | etot = -9.13334912853445 +405000 ekin = 1.29301391716251 | erot = 1.32673455588818 | epot = -11.7530976012879 | etot = -9.13334912823722 +406000 ekin = 1.29065467462767 | erot = 1.28204116436315 | epot = -11.7060449670158 | etot = -9.133349128025 +407000 ekin = 1.29643237294773 | erot = 1.2500643658834 | epot = -11.6798458667495 | etot = -9.13334912791839 +408000 ekin = 1.31094700615227 | erot = 1.23190986721439 | epot = -11.6762060012819 | etot = -9.13334912791524 +409000 ekin = 1.33422438303342 | erot = 1.22763489752168 | epot = -11.6952084085692 | etot = -9.13334912801405 +410000 ekin = 1.36572014154933 | erot = 1.23628017302415 | epot = -11.7353494427848 | etot = -9.13334912821129 +411000 ekin = 1.4043266876074 | erot = 1.25592548503495 | epot = -11.7936013011427 | etot = -9.13334912850032 +412000 ekin = 1.44839088645843 | erot = 1.28379672627791 | epot = -11.8655367416032 | etot = -9.13334912886682 +413000 ekin = 1.49576795241837 | erot = 1.31646032748887 | epot = -11.9455774091897 | etot = -9.13334912928247 +414000 ekin = 1.54394920889458 | erot = 1.35014055217844 | epot = -12.0274388907757 | etot = -9.13334912970263 +415000 ekin = 1.5902942170517 | erot = 1.38116660571189 | epot = -12.104809952833 | etot = -9.13334913006945 +416000 ekin = 1.63235973909137 | erot = 1.40649922749338 | epot = -12.172208096909 | etot = -9.13334913032422 +417000 ekin = 1.66825800489265 | erot = 1.42422016761247 | epot = -12.2258273029362 | etot = -9.13334913043104 +418000 ekin = 1.69693219837303 | erot = 1.43381449957587 | epot = -12.2640958283224 | etot = -9.13334913037349 +419000 ekin = 1.7182495189487 | erot = 1.43620625779753 | epot = -12.2878049069294 | etot = -9.13334913018312 +420000 ekin = 1.7328833743066 | erot = 1.43350825350923 | epot = -12.2997407577259 | etot = -9.13334912991011 +421000 ekin = 1.74204129532477 | erot = 1.42856028675097 | epot = -12.3039507116849 | etot = -9.1333491296092 +422000 ekin = 1.74713701807814 | erot = 1.42445618730966 | epot = -12.3049423347143 | etot = -9.13334912932652 +423000 ekin = 1.74949063384811 | erot = 1.42413436044518 | epot = -12.3069741233966 | etot = -9.13334912910334 +424000 ekin = 1.75009754643101 | erot = 1.43005641925257 | epot = -12.3135030946294 | etot = -9.13334912894587 +425000 ekin = 1.74947257256809 | erot = 1.4441240080241 | epot = -12.3269457094753 | etot = -9.13334912888314 +426000 ekin = 1.69664946387641 | erot = 1.40011304962925 | epot = -12.2301116346042 | etot = -9.13334912109858 +427000 ekin = 1.76448154345776 | erot = 1.46695774969997 | epot = -12.3647884699761 | etot = -9.13334917681841 +428000 ekin = 1.7786404038279 | erot = 1.51204937412251 | epot = -12.4240389057576 | etot = -9.13334912780716 +429000 ekin = 1.77744254090706 | erot = 1.55645173379881 | epot = -12.4672434028096 | etot = -9.13334912810371 +430000 ekin = 1.76864481713971 | erot = 1.60567169371162 | epot = -12.5076656392884 | etot = -9.13334912843703 +431000 ekin = 1.75041443993107 | erot = 1.6565563851412 | epot = -12.5403199538332 | etot = -9.13334912876093 +432000 ekin = 1.72143753020987 | erot = 1.70559294341302 | epot = -12.5603796026437 | etot = -9.13334912902085 +433000 ekin = 1.68129756274263 | erot = 1.74934007551102 | epot = -12.5639867674181 | etot = -9.13334912916441 +434000 ekin = 1.63077650980017 | erot = 1.78490039303275 | epot = -12.5490260319871 | etot = -9.13334912915421 +435000 ekin = 1.57198882084538 | erot = 1.81033246556191 | epot = -12.5156704153873 | etot = -9.13334912897997 +436000 ekin = 1.50828072851522 | erot = 1.82489908961114 | epot = -12.4665289467908 | etot = -9.13334912866448 +437000 ekin = 1.44388315301276 | erot = 1.82908776308031 | epot = -12.4063200443509 | etot = -9.13334912825785 +438000 ekin = 1.38337900429759 | erot = 1.82441107452581 | epot = -12.3411392066477 | etot = -9.13334912782426 +439000 ekin = 1.33110407576258 | erot = 1.81306694504145 | epot = -12.277520148228 | etot = -9.13334912742398 +440000 ekin = 1.29061754889026 | erot = 1.79757475508433 | epot = -12.221541431074 | etot = -9.13334912709939 +441000 ekin = 1.26434687832171 | erot = 1.7804860060747 | epot = -12.1781820112658 | etot = -9.13334912686943 +442000 ekin = 1.25344985037928 | erot = 1.76421040799502 | epot = -12.1510093851073 | etot = -9.13334912673305 +443000 ekin = 1.25787308938399 | erot = 1.75093400476763 | epot = -12.1421562208298 | etot = -9.13334912667816 +444000 ekin = 1.27654491138777 | erot = 1.74256727852075 | epot = -12.1524613166011 | etot = -9.13334912669253 +445000 ekin = 1.30762960642446 | erot = 1.74066161517084 | epot = -12.1816403483637 | etot = -9.13334912676842 +446000 ekin = 1.34878485335192 | erot = 1.74626611357143 | epot = -12.2284000938269 | etot = -9.13334912690351 +447000 ekin = 1.39739993763702 | erot = 1.75974793458134 | epot = -12.2904969993176 | etot = -9.13334912709922 +448000 ekin = 1.45076649190871 | erot = 1.78060717934201 | epot = -12.3647227986021 | etot = -9.13334912735142 +449000 ekin = 1.5062399960533 | erot = 1.80738848344772 | epot = -12.4469776071498 | etot = -9.13334912764873 +450000 ekin = 1.56138908054573 | erot = 1.83773497344423 | epot = -12.5324731819601 | etot = -9.13334912797012 +451000 ekin = 1.61412412964502 | erot = 1.86859865234508 | epot = -12.616071910276 | etot = -9.13334912828589 +452000 ekin = 1.66280931630096 | erot = 1.89658548036465 | epot = -12.6927439252276 | etot = -9.13334912856203 +453000 ekin = 1.70634971637078 | erot = 1.91837476586891 | epot = -12.7580736110103 | etot = -9.13334912877057 +454000 ekin = 1.74423056750361 | erot = 1.93111374790724 | epot = -12.8086934443052 | etot = -9.13334912889435 +455000 ekin = 1.77648988409887 | erot = 1.9327029137826 | epot = -12.8425419268132 | etot = -9.13334912893172 +456000 ekin = 1.80361911556749 | erot = 1.92192628287876 | epot = -12.8588945273416 | etot = -9.13334912889534 +457000 ekin = 1.82640016706236 | erot = 1.89842961390005 | epot = -12.8581789097698 | etot = -9.13334912880743 +458000 ekin = 1.84570455025966 | erot = 1.86259298695791 | epot = -12.8416466659118 | etot = -9.13334912869422 +459000 ekin = 1.86229070170983 | erot = 1.81535342315176 | epot = -12.8109932534385 | etot = -9.13334912857691 +460000 ekin = 1.87663848085905 | erot = 1.75803306182803 | epot = -12.7680206711598 | etot = -9.13334912847276 +461000 ekin = 1.88883864523233 | erot = 1.69219746384304 | epot = -12.7143852374636 | etot = -9.13334912838823 +462000 ekin = 1.89856203652349 | erot = 1.61956678027435 | epot = -12.6514779451215 | etot = -9.13334912832368 +463000 ekin = 1.9051022176453 | erot = 1.54196437877836 | epot = -12.5804157246989 | etot = -9.13334912827526 +464000 ekin = 1.90747686786717 | erot = 1.46127993198471 | epot = -12.5021059280858 | etot = -9.1333491282339 +465000 ekin = 1.90457977356229 | erot = 1.37946070091726 | epot = -12.4173896026645 | etot = -9.13334912818491 +466000 ekin = 1.89536572152405 | erot = 1.29851485172146 | epot = -12.3272297013661 | etot = -9.13334912812057 +467000 ekin = 1.87901831710062 | erot = 1.22048659414375 | epot = -12.2328540392793 | etot = -9.13334912803494 +468000 ekin = 1.85509917792147 | erot = 1.14739126284037 | epot = -12.135839568689 | etot = -9.13334912792715 +469000 ekin = 1.8236660510741 | erot = 1.08110787535072 | epot = -12.0381230542261 | etot = -9.13334912780131 +470000 ekin = 1.785352160757 | erot = 1.02324127043659 | epot = -11.9419425588568 | etot = -9.1333491276632 +471000 ekin = 1.74141051513467 | erot = 0.974982090043445 | epot = -11.8497417326962 | etot = -9.13334912751811 +472000 ekin = 1.69372019706013 | erot = 0.937000644454747 | epot = -11.7640699688855 | etot = -9.13334912737064 +473000 ekin = 1.64473632771046 | erot = 0.909402534931637 | epot = -11.6874879898683 | etot = -9.13334912722617 +474000 ekin = 1.59734995177427 | erot = 0.891755018431329 | epot = -11.6224540973001 | etot = -9.13334912709447 +475000 ekin = 1.55462885495311 | erot = 0.883174765260048 | epot = -11.5711527472037 | etot = -9.1333491269905 +476000 ekin = 1.51944866261213 | erot = 0.882459888569459 | epot = -11.5352576781123 | etot = -9.13334912693073 +477000 ekin = 1.49408243529076 | erot = 0.888250161716788 | epot = -11.5156817239344 | etot = -9.13334912692685 +478000 ekin = 1.47985622585666 | erot = 0.899197335532742 | epot = -11.5124026883704 | etot = -9.13334912698098 +479000 ekin = 1.47695373952882 | erot = 0.914115348457448 | epot = -11.5244182150791 | etot = -9.13334912709281 +480000 ekin = 1.48439477575485 | erot = 0.932072516620887 | epot = -11.549816419617 | etot = -9.13334912724127 +481000 ekin = 1.50022741217548 | erot = 0.952423999184216 | epot = -11.5860005387809 | etot = -9.13334912742123 +482000 ekin = 1.52172985963465 | erot = 0.974754211846534 | epot = -11.6298331991066 | etot = -9.13334912762538 +483000 ekin = 1.54567018241554 | erot = 0.998770450814832 | epot = -11.6777897610751 | etot = -9.13334912784471 +484000 ekin = 1.56858614723153 | erot = 1.0241976351087 | epot = -11.7261329104078 | etot = -9.13334912806762 +485000 ekin = 1.58707346955154 | erot = 1.05070585623162 | epot = -11.7711284540615 | etot = -9.1333491282783 +486000 ekin = 1.59807103603186 | erot = 1.07788995424715 | epot = -11.8093101187377 | etot = -9.13334912845869 +487000 ekin = 1.59911980804544 | erot = 1.10529931942212 | epot = -11.8377682560593 | etot = -9.1333491285917 +488000 ekin = 1.58856342116781 | erot = 1.13249736396266 | epot = -11.8544099137963 | etot = -9.13334912866581 +489000 ekin = 1.56566142904843 | erot = 1.15911683125853 | epot = -11.8581273889845 | etot = -9.13334912867754 +490000 ekin = 1.53060268554808 | erot = 1.18488502427396 | epot = -11.8488368384543 | etot = -9.13334912863223 +491000 ekin = 1.48443427069631 | erot = 1.20959914016058 | epot = -11.8273825393282 | etot = -9.13334912847127 +492000 ekin = 1.42930345354614 | erot = 1.23291829593421 | epot = -11.7955708778632 | etot = -9.13334912838287 +493000 ekin = 1.36749564145311 | erot = 1.25438544605179 | epot = -11.7552302157793 | etot = -9.13334912827441 +494000 ekin = 1.30137262988227 | erot = 1.27348228002641 | epot = -11.7082040380627 | etot = -9.133349128154 +495000 ekin = 1.23360970817153 | erot = 1.28954660636253 | epot = -11.6565054425604 | etot = -9.13334912802634 +496000 ekin = 1.16375548641149 | erot = 1.30023195608786 | epot = -11.597336620543 | etot = -9.13334917804361 +497000 ekin = 1.02574644939893 | erot = 1.24927230426525 | epot = -11.4083678755046 | etot = -9.13334912184043 +498000 ekin = 1.13339044616149 | erot = 1.24939677704534 | epot = -11.5161363891128 | etot = -9.13334916590599 +499000 ekin = 1.16434762393305 | erot = 1.25864673155132 | epot = -11.5563434800389 | etot = -9.13334912455449 +500000 ekin = 1.16768486506821 | erot = 1.2576934444408 | epot = -11.5587274345822 | etot = -9.13334912507316 +501000 ekin = 1.17559895497582 | erot = 1.25038915442767 | epot = -11.5593372343047 | etot = -9.1333491249012 +502000 ekin = 1.18926606273961 | erot = 1.23784323633194 | epot = -11.5604584237508 | etot = -9.13334912467929 +503000 ekin = 1.20982408114966 | erot = 1.22204157664462 | epot = -11.5652147822324 | etot = -9.13334912443811 +504000 ekin = 1.23811782737063 | erot = 1.20572865378543 | epot = -11.5771956053586 | etot = -9.13334912420251 +505000 ekin = 1.27460966228801 | erot = 1.19199209322219 | epot = -11.5999508795096 | etot = -9.1333491239994 +506000 ekin = 1.31928047819605 | erot = 1.18393687677926 | epot = -11.6365664788287 | etot = -9.1333491238534 +507000 ekin = 1.37157700900509 | erot = 1.18435118386592 | epot = -11.6892773166525 | etot = -9.13334912378151 +508000 ekin = 1.43042502721541 | erot = 1.1954118748155 | epot = -11.7591860258226 | etot = -9.1333491237917 +509000 ekin = 1.49431413372851 | erot = 1.21846596295587 | epot = -11.8461292205661 | etot = -9.1333491238817 +510000 ekin = 1.56143815899979 | erot = 1.25390781315292 | epot = -11.9486950961947 | etot = -9.13334912404201 +511000 ekin = 1.62985405359528 | erot = 1.30115550673861 | epot = -12.0643586845933 | etot = -9.13334912425937 +512000 ekin = 1.69760948238436 | erot = 1.35871536004144 | epot = -12.189673966948 | etot = -9.13334912452224 +513000 ekin = 1.76279412854786 | erot = 1.42431355746588 | epot = -12.320456810837 | etot = -9.13334912482321 +514000 ekin = 1.82349978434223 | erot = 1.49507387317583 | epot = -12.4519227826749 | etot = -9.1333491251568 +515000 ekin = 1.87772649131747 | erot = 1.56773414235918 | epot = -12.5788097591887 | etot = -9.13334912551208 +516000 ekin = 1.92332299298554 | erot = 1.63891274675679 | epot = -12.6955848656063 | etot = -9.13334912586395 +517000 ekin = 1.95805681102128 | erot = 1.70543998933813 | epot = -12.7968459265308 | etot = -9.13334912617134 +518000 ekin = 1.97984991947085 | erot = 1.76473849815031 | epot = -12.8779375440072 | etot = -9.13334912638607 +519000 ekin = 1.98711819296778 | erot = 1.81518192784685 | epot = -12.9356492472837 | etot = -9.1333491264691 +520000 ekin = 1.97908911077294 | erot = 1.85632478174878 | epot = -12.9687630189323 | etot = -9.13334912641058 +521000 ekin = 1.95594858056491 | erot = 1.8889276079652 | epot = -12.9782253147548 | etot = -9.13334912622471 +522000 ekin = 1.91881161738285 | erot = 1.9147558223734 | epot = -12.9669165657056 | etot = -9.13334912594938 +523000 ekin = 1.86954045343398 | erot = 1.93620351350197 | epot = -12.93909309257 | etot = -9.13334912563406 +524000 ekin = 1.8104733218181 | erot = 1.9558227102207 | epot = -12.8996451573689 | etot = -9.13334912533007 +525000 ekin = 1.74413482435815 | erot = 1.97582576721553 | epot = -12.8533097166586 | etot = -9.1333491250849 +526000 ekin = 1.67297434025038 | erot = 1.99761678040426 | epot = -12.8039402455911 | etot = -9.13334912493644 +527000 ekin = 1.59916865616304 | erot = 2.02141684187611 | epot = -12.7539346229441 | etot = -9.133349124905 +528000 ekin = 1.52452149634748 | erot = 2.04605877912595 | epot = -12.7039294004604 | etot = -9.13334912498693 +529000 ekin = 1.4504814163811 | erot = 2.06903286947822 | epot = -12.6528634110099 | etot = -9.13334912515059 +530000 ekin = 1.37827485203411 | erot = 2.08683821123111 | epot = -12.5984621886047 | etot = -9.13334912533946 +531000 ekin = 1.30911544825195 | erot = 2.09562136598219 | epot = -12.5380859397189 | etot = -9.13334912548476 +532000 ekin = 1.24441932206898 | erot = 2.09198653946324 | epot = -12.4697549870569 | etot = -9.13334912552464 +533000 ekin = 1.18594679653143 | erot = 2.07377924595515 | epot = -12.3930751679089 | etot = -9.13334912542228 +534000 ekin = 1.13581312461343 | erot = 2.04062941960209 | epot = -12.3097916693922 | etot = -9.13334912517671 +535000 ekin = 1.09635528031359 | erot = 1.99411201499583 | epot = -12.2238164201305 | etot = -9.13334912482111 +536000 ekin = 1.06988655695511 | erot = 1.93750945181444 | epot = -12.1407451331814 | etot = -9.13334912441183 +537000 ekin = 1.05839509271139 | erot = 1.87547351818609 | epot = -12.067217734889 | etot = -9.13334912399155 +538000 ekin = 1.06323891385367 | erot = 1.8133142469846 | epot = -12.0099022845153 | etot = -9.13334912367703 +539000 ekin = 1.08487929969803 | erot = 1.75562392314644 | epot = -11.9738523463361 | etot = -9.13334912349166 +540000 ekin = 1.12268189022786 | erot = 1.70611667318395 | epot = -11.9621476868843 | etot = -9.13334912347248 +541000 ekin = 1.17481105395673 | erot = 1.66717481230729 | epot = -11.9753349899007 | etot = -9.13334912363666 +542000 ekin = 1.23824417790755 | erot = 1.63956314455092 | epot = -12.0111564464361 | etot = -9.13334912397767 +543000 ekin = 1.30892832431888 | erot = 1.62236761446567 | epot = -12.0646450632456 | etot = -9.13334912446102 +544000 ekin = 1.38208514507386 | erot = 1.61318872881507 | epot = -12.1286229989176 | etot = -9.13334912502866 +545000 ekin = 1.45263801175973 | erot = 1.60857948401639 | epot = -12.1945666213809 | etot = -9.13334912560476 +546000 ekin = 1.51570974605503 | erot = 1.60467377472855 | epot = -12.2537326468924 | etot = -9.13334912610883 +547000 ekin = 1.56711452712105 | erot = 1.5978880038179 | epot = -12.2983516574116 | etot = -9.13334912647268 +548000 ekin = 1.60376221827936 | erot = 1.58554162816907 | epot = -12.3226529731024 | etot = -9.13334912665393 +549000 ekin = 1.62391041626163 | erot = 1.56625626421581 | epot = -12.3235158071214 | etot = -9.13334912664393 +550000 ekin = 1.62723358008958 | erot = 1.54012357329004 | epot = -12.3007062798231 | etot = -9.13334912644349 +551000 ekin = 1.61471889891675 | erot = 1.50851459571133 | epot = -12.2565826207707 | etot = -9.13334912614266 +552000 ekin = 1.58843016682431 | erot = 1.47348936384652 | epot = -12.195268656439 | etot = -9.13334912576819 +553000 ekin = 1.5512009811002 | erot = 1.43753302719441 | epot = -12.1220831336622 | etot = -9.13334912536755 +554000 ekin = 1.50631636213267 | erot = 1.4031875532353 | epot = -12.0428530403443 | etot = -9.13334912497632 +555000 ekin = 1.45722878986597 | erot = 1.37279698200258 | epot = -11.9633748964865 | etot = -9.13334912461799 +556000 ekin = 1.40732293285248 | erot = 1.34837590639291 | epot = -11.88904796355 | etot = -9.13334912430461 +557000 ekin = 1.35973750772925 | erot = 1.3315770703911 | epot = -11.8246637021615 | etot = -9.13334912404111 +558000 ekin = 1.31723590732991 | erot = 1.32371628032827 | epot = -11.7743013114881 | etot = -9.13334912382991 +559000 ekin = 1.28211028309157 | erot = 1.32580526483769 | epot = -11.7412646716038 | etot = -9.13334912367457 +560000 ekin = 1.25610590404874 | erot = 1.33855626265837 | epot = -11.7280112902885 | etot = -9.13334912358135 +561000 ekin = 1.24035844263297 | erot = 1.36234138770184 | epot = -11.7360489538933 | etot = -9.13334912355851 +562000 ekin = 1.23534624012624 | erot = 1.39711468447221 | epot = -11.7658100482125 | etot = -9.13334912361409 +563000 ekin = 1.24087113988399 | erot = 1.44233150297995 | epot = -11.8165517666127 | etot = -9.13334912374876 +564000 ekin = 1.25609129143005 | erot = 1.49691875867199 | epot = -11.8863591740536 | etot = -9.13334912395155 +565000 ekin = 1.2796301584255 | erot = 1.55937933470603 | epot = -11.972358617318 | etot = -9.13334912418645 +566000 ekin = 1.30976945418403 | erot = 1.62795664725485 | epot = -12.0710752258852 | etot = -9.13334912444628 +567000 ekin = 1.34469873511273 | erot = 1.70073738336314 | epot = -12.1787852431648 | etot = -9.13334912468897 +568000 ekin = 1.38275779930725 | erot = 1.77591787229441 | epot = -12.2920247965046 | etot = -9.13334912490297 +569000 ekin = 1.4226029414226 | erot = 1.85183127901131 | epot = -12.4077833455266 | etot = -9.1333491250927 +570000 ekin = 1.46311433096011 | erot = 1.92670412003824 | epot = -12.5231675763641 | etot = -9.13334912536576 +571000 ekin = 1.50327753328895 | erot = 1.99853100879653 | epot = -12.6351576677648 | etot = -9.13334912567935 +572000 ekin = 1.54192966726684 | erot = 2.06497613729043 | epot = -12.7402549304304 | etot = -9.13334912587309 +573000 ekin = 1.57823855407023 | erot = 2.12427016695884 | epot = -12.8358578469846 | etot = -9.13334912595553 +574000 ekin = 1.61207502224351 | erot = 2.17570201380467 | epot = -12.9211261619166 | etot = -9.13334912586839 +575000 ekin = 1.64402582173823 | erot = 2.22028441014227 | epot = -12.9976593575043 | etot = -9.13334912562384 +576000 ekin = 1.67538587678429 | erot = 2.26042238856638 | epot = -13.0691573906398 | etot = -9.13334912528911 +577000 ekin = 1.70789209379029 | erot = 2.29915883242772 | epot = -13.1404000511839 | etot = -9.1333491249659 +578000 ekin = 1.74326819508472 | erot = 2.33909725076652 | epot = -13.2157145705981 | etot = -9.13334912474687 +579000 ekin = 1.7827223183835 | erot = 2.38182643842429 | epot = -13.2978978815009 | etot = -9.13334912469309 +580000 ekin = 1.82652189373004 | erot = 2.42751679139928 | epot = -13.3873878099607 | etot = -9.13334912483141 +581000 ekin = 1.87370675175411 | erot = 2.47480205694032 | epot = -13.4818579338668 | etot = -9.13334912517237 +582000 ekin = 1.92197052578507 | erot = 2.52092715153303 | epot = -13.5762468029763 | etot = -9.13334912565824 +583000 ekin = 1.96774925896911 | erot = 2.56227660801606 | epot = -13.6633749932238 | etot = -9.13334912623863 +584000 ekin = 2.00657374540242 | erot = 2.59498886542731 | epot = -13.7349117376481 | etot = -9.13334912681841 +585000 ekin = 2.03371871575722 | erot = 2.61566274200203 | epot = -13.7827305850397 | etot = -9.13334912728048 +586000 ekin = 2.04507827703309 | erot = 2.62214006251279 | epot = -13.8005674670606 | etot = -9.13334912751474 +587000 ekin = 2.03806243485681 | erot = 2.61411994888867 | epot = -13.7855315112034 | etot = -9.13334912745792 +588000 ekin = 2.01223115184381 | erot = 2.59335030111902 | epot = -13.7389305800864 | etot = -9.13334912712354 +589000 ekin = 1.96942837554574 | erot = 2.56324673362673 | epot = -13.6660242357749 | etot = -9.13334912660243 +590000 ekin = 1.91334419958977 | erot = 2.52801524733261 | epot = -13.5747085729524 | etot = -9.13334912603005 +591000 ekin = 1.8486538333072 | erot = 2.49158313368731 | epot = -13.4735860925282 | etot = -9.1333491255337 +592000 ekin = 1.78006004419711 | erot = 2.45674050608303 | epot = -13.3701496754634 | etot = -9.13334912518328 +593000 ekin = 1.71159279762265 | erot = 2.42478693109097 | epot = -13.2697288536906 | etot = -9.13334912497694 +594000 ekin = 1.64634946405468 | erot = 2.39569805901288 | epot = -13.1753966479367 | etot = -9.1333491248691 +595000 ekin = 1.58659479949042 | erot = 2.3685443255726 | epot = -13.0884882498803 | etot = -9.13334912481725 +596000 ekin = 1.53398103551517 | erot = 2.34182175785605 | epot = -13.0091519181797 | etot = -9.13334912480847 +597000 ekin = 1.4896944162268 | erot = 2.31355286210882 | epot = -12.936596403185 | etot = -9.13334912484939 +598000 ekin = 1.45449014890496 | erot = 2.28129539496237 | epot = -12.8691346688077 | etot = -9.13334912494036 +599000 ekin = 1.42868283605997 | erot = 2.24230571380088 | epot = -12.8043376749196 | etot = -9.13334912505876 +600000 ekin = 1.41215819512801 | erot = 2.19421771509534 | epot = -12.7397250351187 | etot = -9.13334912489538 +601000 ekin = 1.40437980063629 | erot = 2.13675092848644 | epot = -12.6744798541813 | etot = -9.1333491250586 +602000 ekin = 1.40442466853112 | erot = 2.06863595764755 | epot = -12.6064097512949 | etot = -9.13334912511623 +603000 ekin = 1.41112302449405 | erot = 1.98998056957968 | epot = -12.5344527191431 | etot = -9.13334912506935 +604000 ekin = 1.42310135151954 | erot = 1.90274524323251 | epot = -12.4591957196945 | etot = -9.13334912494249 +605000 ekin = 1.43883447822283 | erot = 1.81030632011497 | epot = -12.3824899231074 | etot = -9.13334912476965 +606000 ekin = 1.45673760094997 | erot = 1.71684240505229 | epot = -12.3069291305841 | etot = -9.13334912458189 +607000 ekin = 1.47529863712971 | erot = 1.62672298753391 | epot = -12.2353707490645 | etot = -9.13334912440092 +608000 ekin = 1.49323166610194 | erot = 1.54399943869403 | epot = -12.1705802290343 | etot = -9.13334912423836 +609000 ekin = 1.5096125661562 | erot = 1.47208306434206 | epot = -12.115044754606 | etot = -9.13334912410772 +610000 ekin = 1.52396039431241 | erot = 1.41350705715335 | epot = -12.0708165754585 | etot = -9.13334912399274 +611000 ekin = 1.53622860047036 | erot = 1.3699244374139 | epot = -12.0395021618062 | etot = -9.13334912392191 +612000 ekin = 1.54668536626181 | erot = 1.34205362873153 | epot = -12.0220881189018 | etot = -9.13334912390848 +613000 ekin = 1.55571309695671 | erot = 1.32960894336099 | epot = -12.0186711642871 | etot = -9.13334912396935 +614000 ekin = 1.56356369221744 | erot = 1.33131277562655 | epot = -12.0282255919628 | etot = -9.13334912411877 +615000 ekin = 1.57013881826736 | erot = 1.34494539761822 | epot = -12.048433340221 | etot = -9.13334912433545 +616000 ekin = 1.57485681904016 | erot = 1.36757312206296 | epot = -12.0757790657592 | etot = -9.13334912465612 +617000 ekin = 1.57672646781345 | erot = 1.39546251366801 | epot = -12.1055381065021 | etot = -9.13334912502063 +618000 ekin = 1.57456346737962 | erot = 1.42448013453604 | epot = -12.1323927272915 | etot = -9.13334912537588 +619000 ekin = 1.56732946470294 | erot = 1.45059208152824 | epot = -12.1512706718915 | etot = -9.1333491256603 +620000 ekin = 1.55451321754076 | erot = 1.47039334455628 | epot = -12.1582556879148 | etot = -9.13334912581774 +621000 ekin = 1.53644782338588 | erot = 1.48161304591014 | epot = -12.1514099951073 | etot = -9.13334912581127 +622000 ekin = 1.51447783518566 | erot = 1.48347710481991 | epot = -12.1313040656385 | etot = -9.13334912563293 +623000 ekin = 1.49092960733246 | erot = 1.47683215248968 | epot = -12.1011108851291 | etot = -9.13334912530692 +624000 ekin = 1.46886130170239 | erot = 1.46422198591643 | epot = -12.0664324125277 | etot = -9.13334912490889 +625000 ekin = 1.45155188812839 | erot = 1.44918251594374 | epot = -12.0340835285544 | etot = -9.13334912448225 +626000 ekin = 1.44224748158087 | erot = 1.4353339959185 | epot = -12.0109306015706 | etot = -9.13334912407122 +627000 ekin = 1.44381530880132 | erot = 1.42638005354872 | epot = -12.0035444860845 | etot = -9.1333491237345 +628000 ekin = 1.45833081620235 | erot = 1.42560824875323 | epot = -12.0172881884922 | etot = -9.13334912353658 +629000 ekin = 1.48676985537149 | erot = 1.43535417577217 | epot = -12.0554731546308 | etot = -9.13334912348712 +630000 ekin = 1.528664170492 | erot = 1.4568918451359 | epot = -12.1189051392527 | etot = -9.13334912362481 +631000 ekin = 1.58193413338957 | erot = 1.49015054897711 | epot = -12.2054338063838 | etot = -9.13334912401709 +632000 ekin = 1.64234851055675 | erot = 1.53357750659073 | epot = -12.3092751416891 | etot = -9.13334912454161 +633000 ekin = 1.70466841197052 | erot = 1.58426390210257 | epot = -12.4222814392219 | etot = -9.13334912514886 +634000 ekin = 1.76318354699381 | erot = 1.63860587790759 | epot = -12.535138550635 | etot = -9.13334912573357 +635000 ekin = 1.8124262503481 | erot = 1.69306627320837 | epot = -12.638841649741 | etot = -9.13334912618454 +636000 ekin = 1.84805557838161 | erot = 1.74492785470264 | epot = -12.7263325594983 | etot = -9.13334912641409 +637000 ekin = 1.86755595284793 | erot = 1.79286465559443 | epot = -12.7937697348522 | etot = -9.13334912640983 +638000 ekin = 1.87047357468866 | erot = 1.83697965057618 | epot = -12.8408023514712 | etot = -9.13334912620637 +639000 ekin = 1.85817220593381 | erot = 1.87849437006827 | epot = -12.8700157018828 | etot = -9.13334912588074 +640000 ekin = 1.83325502875035 | erot = 1.91930247136817 | epot = -12.885906625631 | etot = -9.13334912551248 +641000 ekin = 1.79889805051669 | erot = 1.96149522932472 | epot = -12.8937424049988 | etot = -9.13334912515733 +642000 ekin = 1.75833330345023 | erot = 2.0070145451738 | epot = -12.8986969734783 | etot = -9.13334912485424 +643000 ekin = 1.7145240073878 | erot = 2.05742054585298 | epot = -12.9052936778359 | etot = -9.1333491245951 +644000 ekin = 1.67006045206809 | erot = 2.11379950766841 | epot = -12.9172090841662 | etot = -9.13334912442973 +645000 ekin = 1.62710169193889 | erot = 2.17652829047939 | epot = -12.9369791067753 | etot = -9.13334912435698 +646000 ekin = 1.58731920571272 | erot = 2.24499987972462 | epot = -12.9656682098071 | etot = -9.13334912436974 +647000 ekin = 1.5519287985018 | erot = 2.31774723145838 | epot = -13.0030251544523 | etot = -9.13334912449209 +648000 ekin = 1.52155547404621 | erot = 2.3921684940519 | epot = -13.0470730928258 | etot = -9.13334912472772 +649000 ekin = 1.49615701172682 | erot = 2.46459269466547 | epot = -13.0940988314671 | etot = -9.13334912507481 +650000 ekin = 1.47495820408236 | erot = 2.53042613107603 | epot = -13.138733460677 | etot = -9.1333491255186 +651000 ekin = 1.4564475827599 | erot = 2.58442104122353 | epot = -13.1742177500108 | etot = -9.13334912602733 +652000 ekin = 1.43848054670156 | erot = 2.62109720356034 | epot = -13.1929268768081 | etot = -9.13334912654621 +653000 ekin = 1.41853538646776 | erot = 2.63533318879173 | epot = -13.1872177022564 | etot = -9.1333491269969 +654000 ekin = 1.39414099594694 | erot = 2.62311445987691 | epot = -13.1506045831147 | etot = -9.13334912729084 +655000 ekin = 1.36342278664523 | erot = 2.58232798191781 | epot = -13.0790998958933 | etot = -9.13334912733024 +656000 ekin = 1.32754554559948 | erot = 2.51343997306954 | epot = -12.9743346448116 | etot = -9.13334912614261 +657000 ekin = 1.07738759791682 | erot = 2.44669612964251 | epot = -12.6574327807916 | etot = -9.13334905323232 +658000 ekin = 1.00652014230921 | erot = 2.49084781648346 | epot = -12.6307170433487 | etot = -9.13334908455601 +659000 ekin = 1.07240085018084 | erot = 2.42929901832081 | epot = -12.6350489837861 | etot = -9.1333491152845 +660000 ekin = 1.09381648981083 | erot = 2.30102308262149 | epot = -12.5281886879259 | etot = -9.13334911549354 +661000 ekin = 1.11701334338237 | erot = 2.16959631554663 | epot = -12.4199587738214 | etot = -9.13334911489242 +662000 ekin = 1.14263894058173 | erot = 2.04231481246177 | epot = -12.3183028674908 | etot = -9.13334911444725 +663000 ekin = 1.17093665277224 | erot = 1.92510458370076 | epot = -12.2293903506475 | etot = -9.13334911417454 +664000 ekin = 1.20146324496915 | erot = 1.8220700951119 | epot = -12.1568824541682 | etot = -9.13334911408712 +665000 ekin = 1.23289032448006 | erot = 1.73564836427905 | epot = -12.1018878027985 | etot = -9.13334911403939 +666000 ekin = 1.2634046445521 | erot = 1.66702592668336 | epot = -12.0637796854973 | etot = -9.13334911426185 +667000 ekin = 1.29102574814559 | erot = 1.61488086820582 | epot = -12.0392557309127 | etot = -9.13334911456134 +668000 ekin = 1.31376054134881 | erot = 1.57649712773753 | epot = -12.0236067839909 | etot = -9.13334911490453 +669000 ekin = 1.3298940456542 | erot = 1.54828621181595 | epot = -12.011529372697 | etot = -9.13334911522682 +670000 ekin = 1.33826340890721 | erot = 1.5264084479743 | epot = -11.9980209723649 | etot = -9.13334911548336 +671000 ekin = 1.33847461323328 | erot = 1.50724764864746 | epot = -11.9790713775201 | etot = -9.13334911563934 +672000 ekin = 1.33101969554674 | erot = 1.4878130613914 | epot = -11.952181872615 | etot = -9.13334911567686 +673000 ekin = 1.31737035051182 | erot = 1.46610228052969 | epot = -11.9168217466015 | etot = -9.13334911555997 +674000 ekin = 1.299925217982 | erot = 1.44131241760688 | epot = -11.8745867509632 | etot = -9.13334911537436 +675000 ekin = 1.28129254582506 | erot = 1.41347048294476 | epot = -11.828112143904 | etot = -9.13334911513414 +676000 ekin = 1.26413925333698 | erot = 1.38336835396547 | epot = -11.7808567221864 | etot = -9.13334911488393 +677000 ekin = 1.25080949629915 | erot = 1.35227525692454 | epot = -11.7364338679129 | etot = -9.1333491146892 +678000 ekin = 1.2424032588376 | erot = 1.32122246363687 | epot = -11.6969748370303 | etot = -9.13334911455584 +679000 ekin = 1.23935164124574 | erot = 1.29124446461166 | epot = -11.6639452203543 | etot = -9.13334911449693 +680000 ekin = 1.24151057851449 | erot = 1.26358348831428 | epot = -11.6384431811727 | etot = -9.13334911434394 +681000 ekin = 1.24810791985032 | erot = 1.23998966300598 | epot = -11.62144669732 | etot = -9.13334911446373 +682000 ekin = 1.25738088472151 | erot = 1.22073219170914 | epot = -11.6114621910585 | etot = -9.13334911462782 +683000 ekin = 1.26715254863656 | erot = 1.20554909695297 | epot = -11.6060507603977 | etot = -9.13334911480812 +684000 ekin = 1.2752193688386 | erot = 1.19392995257013 | epot = -11.6024984363854 | etot = -9.13334911497663 +685000 ekin = 1.27965818657545 | erot = 1.18525667281522 | epot = -11.5982639744926 | etot = -9.13334911510194 +686000 ekin = 1.27906445706152 | erot = 1.17887846191265 | epot = -11.5912920341632 | etot = -9.13334911518902 +687000 ekin = 1.2726826175359 | erot = 1.17407129022586 | epot = -11.58010302302 | etot = -9.13334911525825 +688000 ekin = 1.26041914406282 | erot = 1.1700760478386 | epot = -11.5638443071276 | etot = -9.1333491152262 +689000 ekin = 1.24287938495211 | erot = 1.16656725574678 | epot = -11.5427957558543 | etot = -9.13334911515544 +690000 ekin = 1.22118240404644 | erot = 1.16336387131462 | epot = -11.5178953904187 | etot = -9.13334911505765 +691000 ekin = 1.19679867225082 | erot = 1.16037339233329 | epot = -11.4905211795285 | etot = -9.13334911494444 +692000 ekin = 1.17139142555397 | erot = 1.15758648593257 | epot = -11.4623270263125 | etot = -9.13334911482593 +693000 ekin = 1.14685376597261 | erot = 1.1551923286753 | epot = -11.4353952091868 | etot = -9.13334911453894 +694000 ekin = 1.12537035278758 | erot = 1.15368599836399 | epot = -11.4124054656026 | etot = -9.13334911445106 +695000 ekin = 1.10824764597567 | erot = 1.15324052660636 | epot = -11.3948372869626 | etot = -9.13334911438055 +696000 ekin = 1.09641524899228 | erot = 1.15407441364761 | epot = -11.3838387769728 | etot = -9.13334911433286 +697000 ekin = 1.0904070695986 | erot = 1.15645735234538 | epot = -11.3802135362596 | etot = -9.13334911431564 +698000 ekin = 1.09030542376286 | erot = 1.16063392710768 | epot = -11.3842884651973 | etot = -9.13334911432678 +699000 ekin = 1.09552536141978 | erot = 1.16669639941913 | epot = -11.3955708751994 | etot = -9.13334911436046 +700000 ekin = 1.1052737980317 | erot = 1.17478862115996 | epot = -11.4134115336258 | etot = -9.13334911443418 +701000 ekin = 1.11851271408066 | erot = 1.18492470948297 | epot = -11.4367865380862 | etot = -9.13334911452258 +702000 ekin = 1.13395549372637 | erot = 1.19694667251813 | epot = -11.4642512808728 | etot = -9.13334911462828 +703000 ekin = 1.15018285433147 | erot = 1.21057055971496 | epot = -11.4941025287891 | etot = -9.13334911474272 +704000 ekin = 1.16576673457706 | erot = 1.22535908060261 | epot = -11.5244749300354 | etot = -9.13334911485575 +705000 ekin = 1.17938915503319 | erot = 1.24076765314193 | epot = -11.5535059231314 | etot = -9.13334911495629 +706000 ekin = 1.18994261306167 | erot = 1.25622348494748 | epot = -11.579515213043 | etot = -9.13334911503388 +707000 ekin = 1.19660107195369 | erot = 1.27122780267454 | epot = -11.601177989708 | etot = -9.13334911507973 +708000 ekin = 1.19885615186576 | erot = 1.28546332267785 | epot = -11.617668589632 | etot = -9.13334911508841 +709000 ekin = 1.1965198150939 | erot = 1.29888532038554 | epot = -11.628754250538 | etot = -9.13334911505853 +710000 ekin = 1.18969957497071 | erot = 1.31177606554453 | epot = -11.6348247555083 | etot = -9.13334911499308 +711000 ekin = 1.17875387602807 | erot = 1.32474791483134 | epot = -11.6368509057591 | etot = -9.13334911489969 +712000 ekin = 1.16423391783875 | erot = 1.33868945229183 | epot = -11.6362724849197 | etot = -9.13334911478913 +713000 ekin = 1.14681758773094 | erot = 1.35466305350686 | epot = -11.6348297559143 | etot = -9.1333491146765 +714000 ekin = 1.12724173590673 | erot = 1.37373509013708 | epot = -11.6343259406199 | etot = -9.13334911457606 +715000 ekin = 1.10624050749987 | erot = 1.39681075797293 | epot = -11.6364003799747 | etot = -9.13334911450186 +716000 ekin = 1.08449847088997 | erot = 1.42446438143983 | epot = -11.6423119667947 | etot = -9.13334911446493 +717000 ekin = 1.062625867303 | erot = 1.45678801962439 | epot = -11.6527630013996 | etot = -9.13334911447222 +718000 ekin = 1.04116056517795 | erot = 1.49328580498299 | epot = -11.667795484685 | etot = -9.13334911452401 +719000 ekin = 1.02059756446694 | erot = 1.53283565405871 | epot = -11.6867823331394 | etot = -9.13334911461372 +720000 ekin = 1.0014427609137 | erot = 1.57373478107053 | epot = -11.7085266567121 | etot = -9.13334911472792 +721000 ekin = 0.984282698239887 | erot = 1.61383653730308 | epot = -11.7314683503902 | etot = -9.13334911484722 +722000 ekin = 0.969856334574209 | erot = 1.65076935457979 | epot = -11.7539748041074 | etot = -9.13334911495343 +723000 ekin = 0.95910907409578 | erot = 1.68219090540018 | epot = -11.7746490945164 | etot = -9.1333491150204 +724000 ekin = 0.953206498551931 | erot = 1.70610525279512 | epot = -11.7926608663832 | etot = -9.13334911503619 +725000 ekin = 0.953487871458107 | erot = 1.72112406444521 | epot = -11.8079610509 | etot = -9.13334911499673 +726000 ekin = 0.961348420448078 | erot = 1.7266421875565 | epot = -11.8213397229149 | etot = -9.13334911491036 +727000 ekin = 0.978055186998605 | erot = 1.72290320032085 | epot = -11.8343075021142 | etot = -9.13334911479471 +728000 ekin = 1.00452582497582 | erot = 1.71095374106527 | epot = -11.8488286807127 | etot = -9.13334911467165 +729000 ekin = 1.04110137579789 | erot = 1.69252215340265 | epot = -11.8669726437678 | etot = -9.13334911456729 +730000 ekin = 1.08735958690186 | erot = 1.66981008957452 | epot = -11.8905187909812 | etot = -9.13334911450487 +731000 ekin = 1.14200418374912 | erot = 1.64524141705526 | epot = -11.9205947153065 | etot = -9.13334911450213 +732000 ekin = 1.20285318014081 | erot = 1.62119095712685 | epot = -11.9573932518376 | etot = -9.13334911456996 +733000 ekin = 1.26692596391318 | erot = 1.59976528909515 | epot = -12.0000403677099 | etot = -9.13334911470158 +734000 ekin = 1.33064406417848 | erot = 1.5825428988019 | epot = -12.0465360778876 | etot = -9.13334911490722 +735000 ekin = 1.39013484388352 | erot = 1.57032898632949 | epot = -12.0938129453713 | etot = -9.13334911515826 +736000 ekin = 1.44157509139475 | erot = 1.56317476788337 | epot = -12.1380989747049 | etot = -9.13334911542673 +737000 ekin = 1.48157845589651 | erot = 1.56044545881246 | epot = -12.1753730303849 | etot = -9.13334911567597 +738000 ekin = 1.50757504378036 | erot = 1.56100911666817 | epot = -12.2019332763157 | etot = -9.13334911586718 +739000 ekin = 1.51813561812383 | erot = 1.56352092529265 | epot = -12.2150056593813 | etot = -9.13334911596481 +740000 ekin = 1.51318914849343 | erot = 1.56675183784834 | epot = -12.2132901022861 | etot = -9.13334911594438 +741000 ekin = 1.49408865830186 | erot = 1.56989906103806 | epot = -12.1973368351381 | etot = -9.13334911579818 +742000 ekin = 1.46350061535747 | erot = 1.5728002570046 | epot = -12.1696499879022 | etot = -9.13334911554011 +743000 ekin = 1.42512524134019 | erot = 1.57593310600514 | epot = -12.1344074625113 | etot = -9.133349115166 +744000 ekin = 1.3833848758548 | erot = 1.58054361278093 | epot = -12.0972776034317 | etot = -9.13334911479593 +745000 ekin = 1.34281951274205 | erot = 1.5882358284043 | epot = -12.0644044556002 | etot = -9.13334911445384 +746000 ekin = 1.30747334765641 | erot = 1.60047096980676 | epot = -12.0412934316593 | etot = -9.13334911419612 +747000 ekin = 1.28046646005764 | erot = 1.61821768665688 | epot = -12.0320332608056 | etot = -9.13334911409104 +748000 ekin = 1.26367955924 | erot = 1.64132893143407 | epot = -12.0383576048422 | etot = -9.13334911416815 +749000 ekin = 1.2574293442043 | erot = 1.66831440024512 | epot = -12.0590928588854 | etot = -9.13334911443597 +750000 ekin = 1.26047795508285 | erot = 1.6962844861488 | epot = -12.0901115560805 | etot = -9.13334911484889 +751000 ekin = 1.27026186447622 | erot = 1.72133386886176 | epot = -12.1249448486758 | etot = -9.13334911533786 +752000 ekin = 1.28339547086858 | erot = 1.73919075506032 | epot = -12.1559353417357 | etot = -9.13334911580678 +753000 ekin = 1.2963595746712 | erot = 1.74596876192164 | epot = -12.1756774528099 | etot = -9.13334911621709 +754000 ekin = 1.3059915874138 | erot = 1.73885024063525 | epot = -12.1781909444351 | etot = -9.13334911638605 +755000 ekin = 1.31024888116544 | erot = 1.7168351146831 | epot = -12.1604331121877 | etot = -9.13334911633919 +756000 ekin = 1.30846938321887 | erot = 1.68097972249687 | epot = -12.1227982218053 | etot = -9.13334911608958 +757000 ekin = 1.30124985041718 | erot = 1.63419006476544 | epot = -12.0687890308696 | etot = -9.13334911568699 +758000 ekin = 1.29019641090838 | erot = 1.58073563388972 | epot = -12.0042811600002 | etot = -9.13334911520213 +759000 ekin = 1.27761222227934 | erot = 1.52554636406397 | epot = -11.9365077010399 | etot = -9.13334911469657 +760000 ekin = 1.26609069507073 | erot = 1.4734869303843 | epot = -11.8729267397118 | etot = -9.13334911425681 +761000 ekin = 1.25808964011953 | erot = 1.42869550462328 | epot = -11.8201342586644 | etot = -9.13334911392157 +762000 ekin = 1.25572222200879 | erot = 1.39407442311085 | epot = -11.7831457588663 | etot = -9.13334911374665 +763000 ekin = 1.26054534570068 | erot = 1.37090045943868 | epot = -11.764794918833 | etot = -9.1333491136936 +764000 ekin = 1.27353435440278 | erot = 1.35887199085961 | epot = -11.765755459052 | etot = -9.13334911378957 +765000 ekin = 1.2949668260023 | erot = 1.35616457697726 | epot = -11.7844805169704 | etot = -9.13334911399081 +766000 ekin = 1.32454629042533 | erot = 1.35977679502324 | epot = -11.8176721997097 | etot = -9.13334911426109 +767000 ekin = 1.36163954272201 | erot = 1.3661863222321 | epot = -11.861174979507 | etot = -9.13334911455294 +768000 ekin = 1.40531019892957 | erot = 1.37181010082622 | epot = -11.9104694145828 | etot = -9.13334911482705 +769000 ekin = 1.45446512869437 | erot = 1.37353498050302 | epot = -11.961349224236 | etot = -9.13334911503857 +770000 ekin = 1.50793050152716 | erot = 1.36921125648765 | epot = -12.0104908732492 | etot = -9.13334911523436 +771000 ekin = 1.5638961669376 | erot = 1.35775090659989 | epot = -12.0549961887936 | etot = -9.1333491152561 +772000 ekin = 1.62113703504958 | erot = 1.33970323503865 | epot = -12.094189385275 | etot = -9.13334911518681 +773000 ekin = 1.67872851569995 | erot = 1.317029829878 | epot = -12.1291074606382 | etot = -9.13334911506024 +774000 ekin = 1.73569257109284 | erot = 1.29264163249231 | epot = -12.1616833185055 | etot = -9.13334911492038 +775000 ekin = 1.79085656134002 | erot = 1.26988000050848 | epot = -12.194085676658 | etot = -9.1333491148095 +776000 ekin = 1.84276100468616 | erot = 1.25197534036964 | epot = -12.2280854598125 | etot = -9.1333491147567 +777000 ekin = 1.88967118604117 | erot = 1.24159765890511 | epot = -12.2646179597164 | etot = -9.13334911477014 +778000 ekin = 1.92971622261019 | erot = 1.24057583213674 | epot = -12.3036411695857 | etot = -9.13334911483877 +779000 ekin = 1.96113164255194 | erot = 1.24980912492691 | epot = -12.3442898824175 | etot = -9.13334911493862 +780000 ekin = 1.98254203386542 | erot = 1.26932045666364 | epot = -12.3852116055708 | etot = -9.13334911504177 +781000 ekin = 1.99321406405968 | erot = 1.29840823518112 | epot = -12.4249714143686 | etot = -9.13334911512778 +782000 ekin = 1.99321095941016 | erot = 1.33580885491735 | epot = -12.4623689295136 | etot = -9.13334911518613 +783000 ekin = 1.98342491293678 | erot = 1.37983642298119 | epot = -12.4966104511338 | etot = -9.13334911521582 +784000 ekin = 1.96551238430177 | erot = 1.42849371621078 | epot = -12.5273552156807 | etot = -9.13334911516811 +785000 ekin = 1.94195910112175 | erot = 1.47961348821713 | epot = -12.5549217044983 | etot = -9.13334911515939 +786000 ekin = 1.91549982326227 | erot = 1.53087711626691 | epot = -12.5797260546635 | etot = -9.13334911513429 +787000 ekin = 1.88902915933248 | erot = 1.57997565975775 | epot = -12.6023539341816 | etot = -9.13334911509139 +788000 ekin = 1.8655374655416 | erot = 1.62478646025336 | epot = -12.6236730408307 | etot = -9.13334911503573 +789000 ekin = 1.84793067284303 | erot = 1.66350572426683 | epot = -12.6447855120723 | etot = -9.13334911496242 +790000 ekin = 1.83884831412254 | erot = 1.69477325871971 | epot = -12.6669706877348 | etot = -9.13334911489259 +791000 ekin = 1.84038435201585 | erot = 1.71768127848849 | epot = -12.6914147453579 | etot = -9.13334911485354 +792000 ekin = 1.85374621231349 | erot = 1.73169683790756 | epot = -12.7187921650971 | etot = -9.13334911487601 +793000 ekin = 1.8789217872984 | erot = 1.73653576924597 | epot = -12.7488066715285 | etot = -9.13334911498412 +794000 ekin = 1.91440510045612 | erot = 1.73204169928402 | epot = -12.7797959149171 | etot = -9.13334911517698 +795000 ekin = 1.95726697872637 | erot = 1.71818976217901 | epot = -12.8088058563243 | etot = -9.13334911541889 +796000 ekin = 2.00360851779882 | erot = 1.69525335459694 | epot = -12.8322109880418 | etot = -9.13334911564608 +797000 ekin = 2.04914358120617 | erot = 1.66405946742404 | epot = -12.8465521644182 | etot = -9.13334911578802 +798000 ekin = 2.08995546227648 | erot = 1.62623745953124 | epot = -12.8495420376086 | etot = -9.1333491158009 +799000 ekin = 2.12309292251377 | erot = 1.58427028116865 | epot = -12.8407123193673 | etot = -9.13334911568487 +800000 ekin = 2.14682990847639 | erot = 1.5412613855995 | epot = -12.821440409556 | etot = -9.13334911548006 +801000 ekin = 2.16058282772835 | erot = 1.50048202047673 | epot = -12.7944139634492 | etot = -9.13334911524412 +802000 ekin = 2.16461511109456 | erot = 1.46486615503426 | epot = -12.7628303811574 | etot = -9.13334911502858 +803000 ekin = 2.15969104316506 | erot = 1.43661335442589 | epot = -12.7296535124577 | etot = -9.13334911486671 +804000 ekin = 2.14679128687906 | erot = 1.41698988508608 | epot = -12.6971302867224 | etot = -9.1333491147573 +805000 ekin = 2.12692065943943 | erot = 1.40638520515076 | epot = -12.6666549793126 | etot = -9.13334911472241 +806000 ekin = 2.10099028263459 | erot = 1.40422932575195 | epot = -12.6385687231454 | etot = -9.13334911475883 +807000 ekin = 2.06982763841779 | erot = 1.40909451158688 | epot = -12.6122712648409 | etot = -9.13334911483622 +808000 ekin = 2.0341909229772 | erot = 1.41919422166664 | epot = -12.5867342595708 | etot = -9.13334911492697 +809000 ekin = 1.99478586655906 | erot = 1.4323885834077 | epot = -12.5605235650179 | etot = -9.13334911505111 +810000 ekin = 1.95230744546565 | erot = 1.44625258192577 | epot = -12.5319091425649 | etot = -9.13334911517351 +811000 ekin = 1.90747094188675 | erot = 1.45847148723069 | epot = -12.4992915443987 | etot = -9.13334911528121 +812000 ekin = 1.86102893102544 | erot = 1.4670396354808 | epot = -12.4614176818678 | etot = -9.13334911536157 +813000 ekin = 1.81416432243492 | erot = 1.47049868907024 | epot = -12.4180121266397 | etot = -9.13334911513457 +814000 ekin = 1.76902926167641 | erot = 1.46826739310675 | epot = -12.3706457700669 | etot = -9.13334911528372 +815000 ekin = 1.71533069952284 | erot = 1.45797598423766 | epot = -12.3066557947832 | etot = -9.13334911102266 +816000 ekin = 1.68468183703544 | erot = 1.43935942018881 | epot = -12.2573903676303 | etot = -9.13334911040601 +817000 ekin = 1.67569540452249 | erot = 1.42022759192753 | epot = -12.229272104597 | etot = -9.13334910814694 +818000 ekin = 1.65431804079221 | erot = 1.40071144599893 | epot = -12.1883785945503 | etot = -9.1333491077592 +819000 ekin = 1.63740188372281 | erot = 1.38256931716781 | epot = -12.1533203082747 | etot = -9.1333491073841 +820000 ekin = 1.62512170451317 | erot = 1.36928168853097 | epot = -12.1277525000666 | etot = -9.13334910702245 +821000 ekin = 1.61915909098214 | erot = 1.36404110716217 | epot = -12.1165493048504 | etot = -9.13334910670606 +822000 ekin = 1.62172343976694 | erot = 1.36925913748166 | epot = -12.1243316837646 | etot = -9.13334910651599 +823000 ekin = 1.63427494813012 | erot = 1.38616632191204 | epot = -12.1537903765495 | etot = -9.13334910650734 +824000 ekin = 1.65698382618083 | erot = 1.41459711185718 | epot = -12.2049300447293 | etot = -9.1333491066913 +825000 ekin = 1.68854753273397 | erot = 1.45301631842097 | epot = -12.2749129581916 | etot = -9.13334910703664 +826000 ekin = 1.72638863495593 | erot = 1.49875661579892 | epot = -12.3584943582411 | etot = -9.1333491074863 +827000 ekin = 1.76710423380173 | erot = 1.54839439234532 | epot = -12.4488477341213 | etot = -9.13334910797425 +828000 ekin = 1.80698482333454 | erot = 1.5981818490163 | epot = -12.5385157807934 | etot = -9.13334910844251 +829000 ekin = 1.84246939969648 | erot = 1.64447465718334 | epot = -12.6202931657233 | etot = -9.13334910884345 +830000 ekin = 1.87048980343148 | erot = 1.68412933439335 | epot = -12.6879682469634 | etot = -9.13334910913854 +831000 ekin = 1.88871335827799 | erot = 1.71486645418346 | epot = -12.7369289217595 | etot = -9.13334910929808 +832000 ekin = 1.89569916791839 | erot = 1.73558694752135 | epot = -12.7646352247427 | etot = -9.13334910930292 +833000 ekin = 1.89096344935692 | erot = 1.74659447552094 | epot = -12.7709070340301 | etot = -9.13334910915223 +834000 ekin = 1.87493429544964 | erot = 1.74964392180512 | epot = -12.7579273261423 | etot = -9.13334910888755 +835000 ekin = 1.84878280514247 | erot = 1.74762027308025 | epot = -12.7297521867453 | etot = -9.13334910852257 +836000 ekin = 1.8141447690964 | erot = 1.74421722088535 | epot = -12.6917110981203 | etot = -9.13334910813853 +837000 ekin = 1.77277875467461 | erot = 1.74335285139141 | epot = -12.6494807138681 | etot = -9.13334910780208 +838000 ekin = 1.7262444553165 | erot = 1.74841404792074 | epot = -12.608007610802 | etot = -9.13334910756481 +839000 ekin = 1.67568816111102 | erot = 1.76165550553764 | epot = -12.5706927741021 | etot = -9.1333491074534 +840000 ekin = 1.62179135099795 | erot = 1.78387657045046 | epot = -12.5390170289028 | etot = -9.13334910745439 +841000 ekin = 1.56488441151669 | erot = 1.81456573941819 | epot = -12.5127992584711 | etot = -9.13334910753619 +842000 ekin = 1.50517399563451 | erot = 1.85205645863854 | epot = -12.4905795619685 | etot = -9.13334910769547 +843000 ekin = 1.44300548284445 | erot = 1.89358112521172 | epot = -12.4699357158607 | etot = -9.13334910780454 +844000 ekin = 1.3790662063139 | erot = 1.93639685185152 | epot = -12.4488121660344 | etot = -9.13334910786901 +845000 ekin = 1.31446352833686 | erot = 1.97812996435259 | epot = -12.4259426005586 | etot = -9.13334910786912 +846000 ekin = 1.25068692329763 | erot = 2.01700234952521 | epot = -12.4010383806239 | etot = -9.13334910780111 +847000 ekin = 1.18947724708284 | erot = 2.0520432049065 | epot = -12.3748695596627 | etot = -9.13334910767339 +848000 ekin = 1.13265732505036 | erot = 2.08314733277112 | epot = -12.3491537653239 | etot = -9.13334910750245 +849000 ekin = 1.08197657770294 | erot = 2.11099249693677 | epot = -12.3263181819474 | etot = -9.13334910730764 +850000 ekin = 1.03899924538329 | erot = 2.13684654283616 | epot = -12.3091948953303 | etot = -9.13334910711086 +851000 ekin = 1.0050379248998 | erot = 2.16230618698294 | epot = -12.3006932188152 | etot = -9.13334910693251 +852000 ekin = 0.981116857874806 | erot = 2.18901371772547 | epot = -12.303479682391 | etot = -9.13334910679072 +853000 ekin = 0.967947652226109 | erot = 2.21839549971482 | epot = -12.3196922586421 | etot = -9.13334910670121 +854000 ekin = 0.965908910691589 | erot = 2.25145766399906 | epot = -12.3507156813621 | etot = -9.13334910667145 +855000 ekin = 0.975031148295586 | erot = 2.28866143867258 | epot = -12.397041693672 | etot = -9.13334910670388 +856000 ekin = 0.994993726121242 | erot = 2.32988587265462 | epot = -12.4582287055702 | etot = -9.13334910679431 +857000 ekin = 1.02514000046305 | erot = 2.37447147763437 | epot = -12.5329605850307 | etot = -9.13334910693331 +858000 ekin = 1.06451194043388 | erot = 2.42132581263115 | epot = -12.619186860173 | etot = -9.133349107108 +859000 ekin = 1.11189872921357 | erot = 2.46906217646335 | epot = -12.7143100129825 | etot = -9.13334910730561 +860000 ekin = 1.16588800432878 | erot = 2.51613734356884 | epot = -12.8153744554145 | etot = -9.13334910751683 +861000 ekin = 1.22490604809807 | erot = 2.56095681693069 | epot = -12.9192119727658 | etot = -9.13334910773705 +862000 ekin = 1.28723632580509 | erot = 2.60192847236006 | epot = -13.0225139061332 | etot = -9.13334910796808 +863000 ekin = 1.35101431938026 | erot = 2.63746581474994 | epot = -13.1218292423441 | etot = -9.13334910821392 +864000 ekin = 1.41420820518342 | erot = 2.66596355874572 | epot = -13.213520872407 | etot = -9.13334910847785 +865000 ekin = 1.47460562928395 | erot = 2.68578195464753 | epot = -13.2937366926894 | etot = -9.13334910875787 +866000 ekin = 1.52983303720344 | erot = 2.69527584728353 | epot = -13.3584579935301 | etot = -9.1333491090431 +867000 ekin = 1.57743376516387 | erot = 2.69288933097783 | epot = -13.4036722054545 | etot = -9.13334910931283 +868000 ekin = 1.61502389036922 | erot = 2.6773120050259 | epot = -13.4256850049327 | etot = -9.13334910953756 +869000 ekin = 1.64053051307865 | erot = 2.64766625530002 | epot = -13.4215458780626 | etot = -9.13334910968391 +870000 ekin = 1.65249590024801 | erot = 2.60367561918667 | epot = -13.3895206291558 | etot = -9.13334910972108 +871000 ekin = 1.65040511753722 | erot = 2.54576053416916 | epot = -13.3295147613346 | etot = -9.13334910962825 +872000 ekin = 1.63497077370924 | erot = 2.47502461265863 | epot = -13.2433444957684 | etot = -9.13334910940055 +873000 ekin = 1.60829551086502 | erot = 2.39312864673435 | epot = -13.1347732666517 | etot = -9.13334910905235 +874000 ekin = 1.57383856498032 | erot = 2.30208675138478 | epot = -13.0092744249818 | etot = -9.13334910861673 +875000 ekin = 1.53613967512839 | erot = 2.20404109166936 | epot = -12.8735298749402 | etot = -9.13334910814241 +876000 ekin = 1.50030007471879 | erot = 2.10106901470409 | epot = -12.7347181971093 | etot = -9.13334910768647 +877000 ekin = 1.47128183650484 | erot = 1.99505592488608 | epot = -12.5996868686966 | etot = -9.13334910730565 +878000 ekin = 1.45315269235295 | erot = 1.88764504255069 | epot = -12.4741468419469 | etot = -9.13334910704327 +879000 ekin = 1.44845009592847 | erot = 1.78026193725866 | epot = -12.3620611401045 | etot = -9.13334910691736 +880000 ekin = 1.4578339719446 | erot = 1.67420503622729 | epot = -12.2653881150876 | etot = -9.13334910691574 +881000 ekin = 1.48012455416729 | erot = 1.57078382964907 | epot = -12.1842574908159 | etot = -9.13334910699952 +882000 ekin = 1.51270015736965 | erot = 1.47147015192771 | epot = -12.1175194164139 | etot = -9.13334910711658 +883000 ekin = 1.55211568291642 | erot = 1.37801244883258 | epot = -12.0634772389683 | etot = -9.13334910721927 +884000 ekin = 1.59475301549556 | erot = 1.29246300163102 | epot = -12.0205651244041 | etot = -9.13334910727755 +885000 ekin = 1.63734681492121 | erot = 1.21709221485257 | epot = -11.9877881370563 | etot = -9.1333491072825 +886000 ekin = 1.67731211300055 | erot = 1.15420415260516 | epot = -11.9648653728478 | etot = -9.1333491072421 +887000 ekin = 1.71288068345475 | erot = 1.10590165063859 | epot = -11.9521314412662 | etot = -9.13334910717285 +888000 ekin = 1.74309500656892 | erot = 1.07385834531108 | epot = -11.9503024589743 | etot = -9.13334910709431 +889000 ekin = 1.76770969091248 | erot = 1.05913784424507 | epot = -11.9601966421833 | etot = -9.13334910702578 +890000 ekin = 1.78703240996246 | erot = 1.06207375035338 | epot = -11.9824552673014 | etot = -9.13334910698558 +891000 ekin = 1.8017232922488 | erot = 1.082207474664 | epot = -12.0172798739034 | etot = -9.13334910699064 +892000 ekin = 1.81257293682823 | erot = 1.11828058018261 | epot = -12.0642026240647 | etot = -9.13334910705388 +893000 ekin = 1.82028982711721 | erot = 1.16828769624953 | epot = -12.1219266305456 | etot = -9.13334910717881 +894000 ekin = 1.8253364972857 | erot = 1.2296028017134 | epot = -12.188288406358 | etot = -9.13334910735892 +895000 ekin = 1.82785071659948 | erot = 1.29918775470761 | epot = -12.2603875788813 | etot = -9.13334910757419 +896000 ekin = 1.82766966748405 | erot = 1.37387583335774 | epot = -12.3348946086366 | etot = -9.13334910779482 +897000 ekin = 1.82444603808765 | erot = 1.45069893543395 | epot = -12.4084940815094 | etot = -9.13334910798781 +898000 ekin = 1.81781661006481 | erot = 1.52720356355353 | epot = -12.4783692817434 | etot = -9.13334910812505 +899000 ekin = 1.80756915110211 | erot = 1.60168843027344 | epot = -12.5426066895664 | etot = -9.13334910819084 +900000 ekin = 1.79375843956525 | erot = 1.67330364929765 | epot = -12.6004111970495 | etot = -9.13334910818656 +901000 ekin = 1.7767431847654 | erot = 1.74197941463959 | epot = -12.6520717075347 | etot = -9.13334910812975 +902000 ekin = 1.75714245729137 | erot = 1.8081939440662 | epot = -12.6986855094068 | etot = -9.13334910804925 +903000 ekin = 1.73573344441754 | erot = 1.8726332598978 | epot = -12.7417158122925 | etot = -9.1333491079772 +904000 ekin = 1.71332625908703 | erot = 1.93582474191466 | epot = -12.7825001089422 | etot = -9.13334910794046 +905000 ekin = 1.69065428570444 | erot = 1.99783248438824 | epot = -12.8218358780465 | etot = -9.13334910795378 +906000 ekin = 1.66831072856122 | erot = 2.05808381416944 | epot = -12.8597436507486 | etot = -9.13334910801792 +907000 ekin = 1.6467458830389 | erot = 2.11535919821009 | epot = -12.895454189367 | etot = -9.13334910811806 +908000 ekin = 1.62631907114034 | erot = 2.16793324009784 | epot = -12.9276014194707 | etot = -9.13334910823256 +909000 ekin = 1.60738004100465 | erot = 2.21381581980632 | epot = -12.9545449691496 | etot = -9.13334910833859 +910000 ekin = 1.59034402491562 | erot = 2.25102295598621 | epot = -12.9747160893212 | etot = -9.13334910841939 +911000 ekin = 1.57572782711176 | erot = 2.27781488080808 | epot = -12.9868918163859 | etot = -9.13334910846606 +912000 ekin = 1.5641305468354 | erot = 2.29287003002579 | epot = -12.9903496853383 | etot = -9.13334910847715 +913000 ekin = 1.55616398737872 | erot = 2.29539983332877 | epot = -12.9849129291629 | etot = -9.13334910845537 +914000 ekin = 1.55235379274487 | erot = 2.28522760385718 | epot = -12.970930505006 | etot = -9.13334910840395 +915000 ekin = 1.55303636075987 | erot = 2.26284508695978 | epot = -12.9492305560465 | etot = -9.13334910832683 +916000 ekin = 1.55827003373375 | erot = 2.22943339359798 | epot = -12.9210525355621 | etot = -9.13334910823033 +917000 ekin = 1.56776924055917 | erot = 2.18681551597995 | epot = -12.8879338646642 | etot = -9.1333491081251 +918000 ekin = 1.58086450735735 | erot = 2.13731406706161 | epot = -12.8515276824457 | etot = -9.13334910802674 +919000 ekin = 1.59649190921672 | erot = 2.08351907893787 | epot = -12.8133600961056 | etot = -9.13334910795102 +920000 ekin = 1.61321892883775 | erot = 2.02800735916717 | epot = -12.7745753959154 | etot = -9.13334910791047 +921000 ekin = 1.62931395437988 | erot = 1.97307497751068 | epot = -12.7357380398015 | etot = -9.1333491079109 +922000 ekin = 1.64286104747039 | erot = 1.92053870341486 | epot = -12.6967488588336 | etot = -9.13334910794835 +923000 ekin = 1.65191234391482 | erot = 1.87163759208753 | epot = -12.6568990440141 | etot = -9.13334910801172 +924000 ekin = 1.65466206201883 | erot = 1.82703710614034 | epot = -12.6150482762435 | etot = -9.13334910808429 +925000 ekin = 1.64962158356706 | erot = 1.78691680129212 | epot = -12.5698874930069 | etot = -9.1333491081477 +926000 ekin = 1.635774357065 | erot = 1.75111283231405 | epot = -12.5202362975638 | etot = -9.13334910818478 +927000 ekin = 1.61269412581515 | erot = 1.71928618608427 | epot = -12.4653294200806 | etot = -9.13334910818114 +928000 ekin = 1.58061327338877 | erot = 1.69109387513308 | epot = -12.4050562566491 | etot = -9.13334910812727 +929000 ekin = 1.5404346571899 | erot = 1.66634444993847 | epot = -12.3401282151469 | etot = -9.13334910801855 +930000 ekin = 1.49368612297294 | erot = 1.64511875929311 | epot = -12.2721539901236 | etot = -9.13334910785752 +931000 ekin = 1.44242020036011 | erot = 1.6278309239394 | epot = -12.2036002319549 | etot = -9.1333491076554 +932000 ekin = 1.38906420478236 | erot = 1.61520048767696 | epot = -12.1376137998927 | etot = -9.13334910743335 +933000 ekin = 1.33622958396548 | erot = 1.60811568409747 | epot = -12.0776943752837 | etot = -9.1333491072207 +934000 ekin = 1.28649486983519 | erot = 1.60739378972276 | epot = -12.0272377666104 | etot = -9.13334910705249 +935000 ekin = 1.24218246526119 | erot = 1.61347919082763 | epot = -11.989010763051 | etot = -9.13334910696217 +936000 ekin = 1.20515312898716 | erot = 1.62614770365281 | epot = -11.964649939615 | etot = -9.13334910697501 +937000 ekin = 1.17664231217722 | erot = 1.64429583353959 | epot = -11.9542872528193 | etot = -9.13334910710245 +938000 ekin = 1.15716006421962 | erot = 1.66588444174352 | epot = -11.9563936133005 | etot = -9.1333491073374 +939000 ekin = 1.14647171712607 | erot = 1.68810326830728 | epot = -11.9679240930781 | etot = -9.13334910764477 +940000 ekin = 1.14367004082956 | erot = 1.70771457432631 | epot = -11.9847337231501 | etot = -9.13334910799423 +941000 ekin = 1.14733884565177 | erot = 1.72149292698786 | epot = -12.0021808809595 | etot = -9.13334910831984 +942000 ekin = 1.15580134682391 | erot = 1.72687300438947 | epot = -12.0160234597736 | etot = -9.13334910856026 +943000 ekin = 1.16743729515297 | erot = 1.72249936624098 | epot = -12.0232857700571 | etot = -9.13334910866313 +944000 ekin = 1.18103106476359 | erot = 1.70858712462445 | epot = -12.0229672979874 | etot = -9.13334910859936 +945000 ekin = 1.19606804455417 | erot = 1.68696892705364 | epot = -12.0163860799888 | etot = -9.13334910838101 +946000 ekin = 1.21284058110907 | erot = 1.66075870247738 | epot = -12.0069483916567 | etot = -9.13334910807027 +947000 ekin = 1.23222210573444 | erot = 1.63367011138129 | epot = -11.9992413248847 | etot = -9.13334910776902 +948000 ekin = 1.25509690716044 | erot = 1.60916358070706 | epot = -11.9976095954519 | etot = -9.13334910758437 +949000 ekin = 1.28167104221087 | erot = 1.58969080392946 | epot = -12.0047109537182 | etot = -9.13334910757788 +950000 ekin = 1.31105510038267 | erot = 1.57628415673981 | epot = -12.0206883648584 | etot = -9.13334910773589 +951000 ekin = 1.34140314928627 | erot = 1.56859135849577 | epot = -12.0433436157629 | etot = -9.13334910798086 +952000 ekin = 1.37054117668759 | erot = 1.56526000759302 | epot = -12.0691502924999 | etot = -9.13334910821928 +953000 ekin = 1.39670348101467 | erot = 1.56444621742743 | epot = -12.0944988068321 | etot = -9.13334910839002 +954000 ekin = 1.418975292377 | erot = 1.56423287015498 | epot = -12.1165572710122 | etot = -9.1333491084802 +955000 ekin = 1.43729048070224 | erot = 1.56287479953881 | epot = -12.1335143887507 | etot = -9.13334910850965 +956000 ekin = 1.45211066332392 | erot = 1.5589293854881 | epot = -12.144389157316 | etot = -9.133349108504 +957000 ekin = 1.46402190623028 | erot = 1.55132217597402 | epot = -12.1486931906856 | etot = -9.13334910848131 +958000 ekin = 1.47342593725582 | erot = 1.53954965712998 | epot = -12.1463247028198 | etot = -9.13334910843402 +959000 ekin = 1.48038578495019 | erot = 1.52394133602467 | epot = -12.1376762293322 | etot = -9.1333491083573 +960000 ekin = 1.48460604034332 | erot = 1.50575363438079 | epot = -12.1237087829676 | etot = -9.13334910824351 +961000 ekin = 1.48549975936494 | erot = 1.48721075412964 | epot = -12.1060596215852 | etot = -9.13334910809064 +962000 ekin = 1.48229853496878 | erot = 1.4714120258364 | epot = -12.08705966871 | etot = -9.13334910790478 +963000 ekin = 1.47417603272701 | erot = 1.46210240867396 | epot = -12.0696275491009 | etot = -9.13334910769994 +964000 ekin = 1.4603664452564 | erot = 1.46332191688728 | epot = -12.0570374696385 | etot = -9.13334910749479 +965000 ekin = 1.44026662182629 | erot = 1.47896324785904 | epot = -12.0525789770013 | etot = -9.13334910731597 +966000 ekin = 1.41351583401261 | erot = 1.51227943251032 | epot = -12.059144373712 | etot = -9.13334910718905 +967000 ekin = 1.38005134112891 | erot = 1.56539665061738 | epot = -12.0787970988848 | etot = -9.1333491071385 +968000 ekin = 1.34025482725276 | erot = 1.63885686276279 | epot = -12.1124607971902 | etot = -9.13334910717463 +969000 ekin = 1.29476921982257 | erot = 1.73132793709573 | epot = -12.1594462642397 | etot = -9.13334910732141 +970000 ekin = 1.24442005393518 | erot = 1.83972520711345 | epot = -12.2174943685871 | etot = -9.13334910753846 +971000 ekin = 1.19046696427907 | erot = 1.95943091408197 | epot = -12.2832469861558 | etot = -9.13334910779477 +972000 ekin = 1.13463097114153 | erot = 2.08475088501359 | epot = -12.3527309642031 | etot = -9.13334910804801 +973000 ekin = 1.07911059568202 | erot = 2.20953944500849 | epot = -12.421999148947 | etot = -9.1333491082565 +974000 ekin = 1.0265736704174 | erot = 2.32774347839194 | epot = -12.4876662572323 | etot = -9.13334910842292 +975000 ekin = 0.979977932768695 | erot = 2.43392801403437 | epot = -12.5472550552884 | etot = -9.13334910848538 +976000 ekin = 0.942304887100263 | erot = 2.52399013955009 | epot = -12.5996441351223 | etot = -9.13334910847197 +977000 ekin = 0.916335295706531 | erot = 2.59517570123723 | epot = -12.644860105353 | etot = -9.1333491084092 +978000 ekin = 0.904316422892292 | erot = 2.6460169875762 | epot = -12.6836825187988 | etot = -9.13334910833034 +979000 ekin = 0.907654941509809 | erot = 2.67612704045827 | epot = -12.7171310902355 | etot = -9.13334910826745 +980000 ekin = 0.926700183437424 | erot = 2.68592744664294 | epot = -12.7459767383234 | etot = -9.13334910824302 +981000 ekin = 0.960659745241031 | erot = 2.67638285528021 | epot = -12.7703917087865 | etot = -9.13334910826521 +982000 ekin = 1.00766017971334 | erot = 2.64879736701747 | epot = -12.7898066550598 | etot = -9.13334910832899 +983000 ekin = 1.06493892794231 | erot = 2.60470505317151 | epot = -12.8029930895296 | etot = -9.13334910841577 +984000 ekin = 1.12913508942066 | erot = 2.54586103456691 | epot = -12.8083452324861 | etot = -9.13334910849851 +985000 ekin = 1.19663599745507 | erot = 2.47431116853344 | epot = -12.8042962745361 | etot = -9.13334910854757 +986000 ekin = 1.2639316426745 | erot = 2.39249159640019 | epot = -12.7897723476129 | etot = -9.13334910853825 +987000 ekin = 1.32792910235901 | erot = 2.30329384118958 | epot = -12.7645720520061 | etot = -9.13334910845755 +988000 ekin = 1.38618594051068 | erot = 2.21003704543074 | epot = -12.7295720942493 | etot = -9.13334910830784 +989000 ekin = 1.4370366316437 | erot = 2.11631776637777 | epot = -12.6867035061275 | etot = -9.13334910810604 +990000 ekin = 1.47960743025201 | erot = 2.02574976478159 | epot = -12.6387063029131 | etot = -9.13334910787949 +991000 ekin = 1.51373724651467 | erot = 1.94164272478737 | epot = -12.5887290789609 | etot = -9.13334910765885 +992000 ekin = 1.53983818591504 | erot = 1.86668512517839 | epot = -12.5398724185651 | etot = -9.13334910747168 +993000 ekin = 1.55873490672647 | erot = 1.80268982006813 | epot = -12.4947738341322 | etot = -9.13334910733764 +994000 ekin = 1.57151651513761 | erot = 1.75043914207588 | epot = -12.4553047644798 | etot = -9.13334910726628 +995000 ekin = 1.57942173434867 | erot = 1.70964079470597 | epot = -12.4224116363129 | etot = -9.13334910725828 +996000 ekin = 1.58376261671428 | erot = 1.67898574514433 | epot = -12.3960974691653 | etot = -9.13334910730674 +997000 ekin = 1.58587878574227 | erot = 1.65629050262104 | epot = -12.3755183957631 | etot = -9.13334910739977 +998000 ekin = 1.58710748470162 | erot = 1.63870906512813 | epot = -12.3591656573512 | etot = -9.13334910752142 +999000 ekin = 1.58875603198164 | erot = 1.62299637540287 | epot = -12.34510151504 | etot = -9.13334910765546 +1000000 ekin = 1.5920700121372 | erot = 1.6058173980956 | epot = -12.3312365180129 | etot = -9.13334910778006 + 1000000 0.11793111 -1.2674127 0.034288999 -1.0739167 -1.3883882e-05 64000 +Loop time of 10.7087 on 4 procs for 1000000 steps with 10 atoms + +Performance: 80681.753 tau/day, 93381.659 timesteps/s, 933.817 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.4032 | 4.2397 | 6.1061 | 53.2 | 39.59 +Bond | 0.12793 | 0.18606 | 0.24447 | 11.1 | 1.74 +Neigh | 0.007285 | 0.007333 | 0.007366 | 0.0 | 0.07 +Comm | 2.4191 | 4.544 | 5.5427 | 58.9 | 42.43 +Output | 0.058426 | 0.065905 | 0.08554 | 4.4 | 0.62 +Modify | 0.39789 | 0.48281 | 0.59308 | 12.1 | 4.51 +Other | | 1.183 | | | 11.05 + +Nlocal: 2.5 ave 4 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 9 max 6 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 19 max 5 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/oxdna_lj.cgdna b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/oxdna_lj.cgdna new file mode 120000 index 0000000000..fe7ce5cd55 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/oxdna_lj.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxdna_lj.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/data.dsring b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/data.dsring similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/dsring/data.dsring rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/data.dsring diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/in.dsring b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/in.dsring similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/dsring/in.dsring rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/in.dsring diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/log.2Jul21.dsring.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/log.2Jul21.dsring.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/log.2Jul21.dsring.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/log.2Jul21.dsring.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/data.duplex1 new file mode 100644 index 0000000000..54eb2beaf5 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file via write_data, version 27 May 2021 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-20 20 xlo xhi +-20 20 ylo yhi +-20 20 zlo zhi + +Masses + +1 3.1575 +2 3.1575 +3 3.1575 +4 3.1575 + +Atoms # hybrid + +1 1 -0.33741452300167507 -0.43708835412476305 0.6450685042019271 1 1 3.7269849963023267 0 0 0 +2 2 -0.32142606102826937 -0.7137743037592722 1.1817366147004618 1 1 3.7269849963023267 0 0 0 +3 3 -0.130363628207774 -0.9147144801536078 1.62581312195109 1 1 3.7269849963023267 0 0 0 +4 4 0.16795127962282844 -0.9808507459807022 2.0894908590909003 1 1 3.7269849963023267 0 0 0 +5 1 0.46370423490634166 -0.7803347954883079 2.4251986815515827 1 1 3.7269849963023267 0 0 0 +6 4 -0.4462950185476711 0.09062163051035639 2.4668941268777607 2 1 3.7269849963023267 0 0 0 +7 1 -0.03377054097560965 0.20979847489755046 2.078208732038921 2 1 3.7269849963023267 0 0 0 +8 2 0.3297325391466579 0.17657587120899895 1.7206328374934152 2 1 3.7269849963023267 0 0 0 +9 3 0.6063699309305985 0.04682595158675571 1.2335049647817748 2 1 3.7269849963023267 0 0 0 +10 4 0.8003979559814726 -0.364393011459011 0.9884025318908612 2 1 3.7269849963023267 0 0 0 + +Velocities + +1 0.320321385294804 -0.13632815939410442 -0.029398292452023418 0.3064009492028237 -0.15808560233691588 0.35878007201886397 +2 0.16868594667473025 -0.04950805613064363 0.15811007290373785 -0.07666583909321756 -0.0008074676325318194 -0.21475821019816385 +3 -0.22924557018300165 0.08381876748892438 -0.0919832851533896 0.4039387481683193 0.6123610642545824 -0.11063432848545783 +4 -0.22186204313310393 0.04952817499985707 -0.0693642101605732 -0.1358248430264938 0.4118493572385653 -0.056529305922687775 +5 0.08156431270087049 -0.2564594759800144 0.1724544416027875 0.05439894663158808 0.09338481510384318 0.3205408219238883 +6 0.03598698404367743 -0.04868642973674152 0.02860105256592922 0.04007709957283992 -0.317943400069374 0.36438025397586354 +7 -0.00822868972307372 0.047514932936351305 -0.027726409420297023 0.18356392696891796 -0.49877294396308003 0.06993313839189567 +8 -0.07177147672242379 0.1718272727853115 0.39056151182616994 -0.16728362538690794 -0.47839708820957955 -0.17897249005947627 +9 -0.1748638855727651 -0.0781638161351808 0.0560181565271157 -0.28062568580131014 0.2405396522734162 -0.4311598357169048 +10 0.18870318272756448 -0.1066780134639517 0.12610657946741227 -0.05740397100183697 0.36748833227892685 0.1498775724372025 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 1.173984503142341 1.173984503142341 1.173984503142341 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 1.173984503142341 1.173984503142341 1.173984503142341 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 1.173984503142341 1.173984503142341 1.173984503142341 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 1.173984503142341 1.173984503142341 1.173984503142341 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 1.173984503142341 1.173984503142341 1.173984503142341 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 1.173984503142341 1.173984503142341 1.173984503142341 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 1.173984503142341 1.173984503142341 1.173984503142341 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 1.173984503142341 1.173984503142341 1.173984503142341 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 1.173984503142341 1.173984503142341 1.173984503142341 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 1.173984503142341 1.173984503142341 1.173984503142341 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/in.duplex1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/in.duplex1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/in.duplex1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/data.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/data.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/data.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/in.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/in.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/in.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/data.duplex3 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/data.duplex3 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/data.duplex3 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/data.duplex3 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/in.duplex3 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/in.duplex3 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/in.duplex3 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/in.duplex3 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/data.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/data.duplex1 new file mode 100644 index 0000000000..54eb2beaf5 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file via write_data, version 27 May 2021 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-20 20 xlo xhi +-20 20 ylo yhi +-20 20 zlo zhi + +Masses + +1 3.1575 +2 3.1575 +3 3.1575 +4 3.1575 + +Atoms # hybrid + +1 1 -0.33741452300167507 -0.43708835412476305 0.6450685042019271 1 1 3.7269849963023267 0 0 0 +2 2 -0.32142606102826937 -0.7137743037592722 1.1817366147004618 1 1 3.7269849963023267 0 0 0 +3 3 -0.130363628207774 -0.9147144801536078 1.62581312195109 1 1 3.7269849963023267 0 0 0 +4 4 0.16795127962282844 -0.9808507459807022 2.0894908590909003 1 1 3.7269849963023267 0 0 0 +5 1 0.46370423490634166 -0.7803347954883079 2.4251986815515827 1 1 3.7269849963023267 0 0 0 +6 4 -0.4462950185476711 0.09062163051035639 2.4668941268777607 2 1 3.7269849963023267 0 0 0 +7 1 -0.03377054097560965 0.20979847489755046 2.078208732038921 2 1 3.7269849963023267 0 0 0 +8 2 0.3297325391466579 0.17657587120899895 1.7206328374934152 2 1 3.7269849963023267 0 0 0 +9 3 0.6063699309305985 0.04682595158675571 1.2335049647817748 2 1 3.7269849963023267 0 0 0 +10 4 0.8003979559814726 -0.364393011459011 0.9884025318908612 2 1 3.7269849963023267 0 0 0 + +Velocities + +1 0.320321385294804 -0.13632815939410442 -0.029398292452023418 0.3064009492028237 -0.15808560233691588 0.35878007201886397 +2 0.16868594667473025 -0.04950805613064363 0.15811007290373785 -0.07666583909321756 -0.0008074676325318194 -0.21475821019816385 +3 -0.22924557018300165 0.08381876748892438 -0.0919832851533896 0.4039387481683193 0.6123610642545824 -0.11063432848545783 +4 -0.22186204313310393 0.04952817499985707 -0.0693642101605732 -0.1358248430264938 0.4118493572385653 -0.056529305922687775 +5 0.08156431270087049 -0.2564594759800144 0.1724544416027875 0.05439894663158808 0.09338481510384318 0.3205408219238883 +6 0.03598698404367743 -0.04868642973674152 0.02860105256592922 0.04007709957283992 -0.317943400069374 0.36438025397586354 +7 -0.00822868972307372 0.047514932936351305 -0.027726409420297023 0.18356392696891796 -0.49877294396308003 0.06993313839189567 +8 -0.07177147672242379 0.1718272727853115 0.39056151182616994 -0.16728362538690794 -0.47839708820957955 -0.17897249005947627 +9 -0.1748638855727651 -0.0781638161351808 0.0560181565271157 -0.28062568580131014 0.2405396522734162 -0.4311598357169048 +10 0.18870318272756448 -0.1066780134639517 0.12610657946741227 -0.05740397100183697 0.36748833227892685 0.1498775724372025 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 1.173984503142341 1.173984503142341 1.173984503142341 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 1.173984503142341 1.173984503142341 1.173984503142341 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 1.173984503142341 1.173984503142341 1.173984503142341 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 1.173984503142341 1.173984503142341 1.173984503142341 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 1.173984503142341 1.173984503142341 1.173984503142341 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 1.173984503142341 1.173984503142341 1.173984503142341 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 1.173984503142341 1.173984503142341 1.173984503142341 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 1.173984503142341 1.173984503142341 1.173984503142341 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 1.173984503142341 1.173984503142341 1.173984503142341 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 1.173984503142341 1.173984503142341 1.173984503142341 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 new file mode 100644 index 0000000000..061fd9ebf9 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 @@ -0,0 +1,72 @@ +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 +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 + +set atom * mass 3.1575 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * oxdna2_lj.cgdna +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 oxdna2_lj.cgdna +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2_lj.cgdna +pair_coeff * * oxdna2/hbond seqdep oxdna2_lj.cgdna +pair_coeff 1 4 oxdna2/hbond seqdep oxdna2_lj.cgdna +pair_coeff 2 3 oxdna2/hbond seqdep oxdna2_lj.cgdna +pair_coeff * * oxdna2/xstk oxdna2_lj.cgdna +pair_coeff * * oxdna2/coaxstk oxdna2_lj.cgdna +pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2_lj.cgdna + +# 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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..7d4a187390 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 @@ -0,0 +1,1120 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + 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 = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna2.lj with DATE: 2024-04-21 +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 +Reading oxdna potential (excv) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (stk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (xstk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (coaxstk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (dh) file oxdna2.lj with DATE: 2024-04-21 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +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 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 +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +WARNING: Communication cutoff adjusted to 4.301497916929199 (src/comm.cpp:739) +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -12.4543859162177 | etot = -8.53011309372317 +Per MPI rank memory allocation (min/avg/max) = 7.467 | 7.467 | 7.467 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3525648 0.10712616 -1.134585 -6.3346859e-05 64000 +1000 ekin = 1.07575988625876 | erot = 2.91276427031684 | epot = -12.5186372505575 | etot = -8.53011309398185 +2000 ekin = 1.05292961692331 | erot = 3.00631080619825 | epot = -12.5893535174382 | etot = -8.53011309431664 +3000 ekin = 1.0404793567822 | erot = 3.09099198685794 | epot = -12.6615844383056 | etot = -8.5301130946655 +4000 ekin = 1.03797149598187 | erot = 3.16182957406825 | epot = -12.7299141650203 | etot = -8.53011309497013 +5000 ekin = 1.04436175992637 | erot = 3.21484050133169 | epot = -12.7893153564536 | etot = -8.53011309519554 +6000 ekin = 1.058261961669 | erot = 3.24734130245542 | epot = -12.8357163594551 | etot = -8.53011309533065 +7000 ekin = 1.07813397987529 | erot = 3.25800057687377 | epot = -12.8662476521273 | etot = -8.5301130953782 +8000 ekin = 1.10242233608904 | erot = 3.2467735191286 | epot = -12.8793089505567 | etot = -8.53011309533902 +9000 ekin = 1.129661928832 | erot = 3.21481512313353 | epot = -12.8745901471786 | etot = -8.53011309521308 +10000 ekin = 1.1585736522661 | erot = 3.16442800302926 | epot = -12.8531147503057 | etot = -8.53011309501037 +11000 ekin = 1.18812580536523 | erot = 3.09887248462025 | epot = -12.8171113847418 | etot = -8.53011309475631 +12000 ekin = 1.21753508254996 | erot = 3.02200194393143 | epot = -12.769650120973 | etot = -8.53011309449156 +13000 ekin = 1.2462058323433 | erot = 2.9377430603182 | epot = -12.714061986917 | etot = -8.53011309425547 +14000 ekin = 1.27363535726518 | erot = 2.84960621277607 | epot = -12.6533546641222 | etot = -8.53011309408095 +15000 ekin = 1.29932429763742 | erot = 2.76035703495641 | epot = -12.5897944265541 | etot = -8.53011309396027 +16000 ekin = 1.32272478678523 | erot = 2.6720937631297 | epot = -12.524931643808 | etot = -8.53011309389307 +17000 ekin = 1.34324184048103 | erot = 2.58606256429308 | epot = -12.4594174987189 | etot = -8.53011309394479 +18000 ekin = 1.36028413036255 | erot = 2.50244725823279 | epot = -12.3928444826193 | etot = -8.53011309402401 +19000 ekin = 1.37335728231339 | erot = 2.42064483701932 | epot = -12.3241152134301 | etot = -8.53011309409738 +20000 ekin = 1.38218242867047 | erot = 2.34004763399705 | epot = -12.2523431568014 | etot = -8.53011309413387 +21000 ekin = 1.38682228720779 | erot = 2.26037911407475 | epot = -12.177314495392 | etot = -8.5301130941095 +22000 ekin = 1.38779551760397 | erot = 2.18193012018469 | epot = -12.0998387317994 | etot = -8.53011309401076 +23000 ekin = 1.38615925697244 | erot = 2.10566093427178 | epot = -12.0219332850808 | etot = -8.53011309383658 +24000 ekin = 1.38353970337949 | erot = 2.03315888827115 | epot = -11.9468116852494 | etot = -8.53011309359879 +25000 ekin = 1.38209065002972 | erot = 1.96646602495005 | epot = -11.878669768302 | etot = -8.53011309332227 +26000 ekin = 1.38436080324083 | erot = 1.90779815728269 | epot = -11.8222720535672 | etot = -8.53011309304368 +27000 ekin = 1.39305591970662 | erot = 1.85918805302253 | epot = -11.7823570655392 | etot = -8.53011309281007 +28000 ekin = 1.41069326836991 | erot = 1.82208843481178 | epot = -11.7628947958561 | etot = -8.53011309267439 +29000 ekin = 1.43917287732209 | erot = 1.79698086203697 | epot = -11.7662668320471 | etot = -8.53011309268808 +30000 ekin = 1.47932849918245 | erot = 1.78306055931658 | epot = -11.7925021513844 | etot = -8.53011309288539 +31000 ekin = 1.53057628219298 | erot = 1.77809666847709 | epot = -11.8387860439325 | etot = -8.53011309326246 +32000 ekin = 1.59082591350721 | erot = 1.77861870572279 | epot = -11.8995577129103 | etot = -8.53011309368031 +33000 ekin = 1.65668666319888 | erot = 1.78084924850009 | epot = -11.9676490059449 | etot = -8.5301130942459 +34000 ekin = 1.72400978324414 | erot = 1.78052778818395 | epot = -12.0346506661702 | etot = -8.53011309474212 +35000 ekin = 1.7886123825629 | erot = 1.77409588873529 | epot = -12.0928213663778 | etot = -8.53011309507956 +36000 ekin = 1.84692171859354 | erot = 1.75957152442153 | epot = -12.1366063382347 | etot = -8.53011309521964 +37000 ekin = 1.89635505211536 | erot = 1.73677582238486 | epot = -12.1632439696813 | etot = -8.53011309518103 +38000 ekin = 1.93537564106391 | erot = 1.70707948670454 | epot = -12.1725682227891 | etot = -8.53011309502064 +39000 ekin = 1.96330319937479 | erot = 1.6728321302729 | epot = -12.1662484244538 | etot = -8.53011309480614 +40000 ekin = 1.98002136738555 | erot = 1.63672123005991 | epot = -12.1468556920407 | etot = -8.53011309459527 +41000 ekin = 1.98570586801292 | erot = 1.60124465405442 | epot = -12.1170636164834 | etot = -8.53011309441608 +42000 ekin = 1.98063892667626 | erot = 1.56840871961079 | epot = -12.079160740572 | etot = -8.5301130942849 +43000 ekin = 1.96512381188785 | erot = 1.53942032547732 | epot = -12.0346572315593 | etot = -8.53011309419408 +44000 ekin = 1.93948381096135 | erot = 1.51506739642158 | epot = -11.984664301514 | etot = -8.53011309413104 +45000 ekin = 1.90411789628636 | erot = 1.49583019895571 | epot = -11.930061189321 | etot = -8.5301130940789 +46000 ekin = 1.85959054249402 | erot = 1.48193663738997 | epot = -11.8716402739046 | etot = -8.53011309402065 +47000 ekin = 1.80673127931967 | erot = 1.47351008731115 | epot = -11.8103544605731 | etot = -8.53011309394226 +48000 ekin = 1.74672194665333 | erot = 1.47069179369331 | epot = -11.7475268341802 | etot = -8.53011309383356 +49000 ekin = 1.681153790432 | erot = 1.47372603796066 | epot = -11.6849929220833 | etot = -8.53011309369066 +50000 ekin = 1.61204360764113 | erot = 1.48300481815587 | epot = -11.6251615193115 | etot = -8.53011309351451 +51000 ekin = 1.54180688827886 | erot = 1.49907572686268 | epot = -11.5709957084487 | etot = -8.53011309330713 +52000 ekin = 1.47319223880804 | erot = 1.52262764796927 | epot = -11.5259329798625 | etot = -8.53011309308518 +53000 ekin = 1.40918336186017 | erot = 1.55438319093874 | epot = -11.4936796456586 | etot = -8.53011309285965 +54000 ekin = 1.35286923285663 | erot = 1.59499333649053 | epot = -11.4779756619988 | etot = -8.53011309265166 +55000 ekin = 1.3072761010404 | erot = 1.64486884964686 | epot = -11.4822580431747 | etot = -8.53011309248741 +56000 ekin = 1.2751604136272 | erot = 1.70395929448973 | epot = -11.509232800514 | etot = -8.53011309239707 +57000 ekin = 1.25877821290722 | erot = 1.77153045261034 | epot = -11.5604217579235 | etot = -8.53011309240593 +58000 ekin = 1.25966981557396 | erot = 1.84600740239507 | epot = -11.6357903104947 | etot = -8.53011309252566 +59000 ekin = 1.27850991703401 | erot = 1.92494493442932 | epot = -11.7335679442149 | etot = -8.53011309275159 +60000 ekin = 1.31505846517354 | erot = 2.00506933713746 | epot = -11.8502408954026 | etot = -8.53011309309164 +61000 ekin = 1.36820967857684 | erot = 2.08251311350662 | epot = -11.9808358855456 | etot = -8.53011309346211 +62000 ekin = 1.43610935375693 | erot = 2.15340897405314 | epot = -12.1196314216668 | etot = -8.5301130938567 +63000 ekin = 1.51630533152245 | erot = 2.2141008432564 | epot = -12.2605192690214 | etot = -8.53011309424256 +64000 ekin = 1.60588594281051 | erot = 2.26150680600727 | epot = -12.3975058434118 | etot = -8.53011309459399 +65000 ekin = 1.70157559823965 | erot = 2.29343173619353 | epot = -12.5251204293296 | etot = -8.53011309489646 +66000 ekin = 1.79977612979946 | erot = 2.3087594351045 | epot = -12.6386486600531 | etot = -8.53011309514917 +67000 ekin = 1.89656896474264 | erot = 2.30747600160479 | epot = -12.7341580617102 | etot = -8.53011309536274 +68000 ekin = 1.98772340358698 | erot = 2.29052837543627 | epot = -12.8083648745724 | etot = -8.53011309554913 +69000 ekin = 2.06877558194363 | erot = 2.25958722526848 | epot = -12.8584759029224 | etot = -8.53011309571026 +70000 ekin = 2.13523440531619 | erot = 2.21681911735293 | epot = -12.8821666185007 | etot = -8.53011309583153 +71000 ekin = 2.18292944014516 | erot = 2.16475080910303 | epot = -12.8777933451316 | etot = -8.53011309588342 +72000 ekin = 2.20845503567845 | erot = 2.10623867450836 | epot = -12.8448068060206 | etot = -8.53011309583374 +73000 ekin = 2.20961374982505 | erot = 2.04448327477864 | epot = -12.784210120232 | etot = -8.53011309562831 +74000 ekin = 2.18583088959709 | erot = 1.98307376954797 | epot = -12.6990177544748 | etot = -8.53011309532969 +75000 ekin = 2.13819357127786 | erot = 1.92577296068263 | epot = -12.5940796268929 | etot = -8.53011309493236 +76000 ekin = 2.06931387379192 | erot = 1.87621391736368 | epot = -12.4756408856272 | etot = -8.53011309447156 +77000 ekin = 1.9831459935215 | erot = 1.83766509006144 | epot = -12.3509241775703 | etot = -8.53011309398734 +78000 ekin = 1.88464003549136 | erot = 1.81276644965514 | epot = -12.2275195786651 | etot = -8.53011309351862 +79000 ekin = 1.77934330540969 | erot = 1.80331865972863 | epot = -12.1127750582401 | etot = -8.53011309310181 +80000 ekin = 1.67297594037631 | erot = 1.81012474896281 | epot = -12.0132137821111 | etot = -8.530113092772 +81000 ekin = 1.57099416873045 | erot = 1.8328690442996 | epot = -11.9339763055923 | etot = -8.53011309256227 +82000 ekin = 1.47816348110906 | erot = 1.87002999045995 | epot = -11.8783065640684 | etot = -8.53011309249942 +83000 ekin = 1.398187784623 | erot = 1.91885160298036 | epot = -11.8471524801993 | etot = -8.5301130925959 +84000 ekin = 1.3334581452956 | erot = 1.97542175599055 | epot = -11.8389929941294 | etot = -8.53011309284326 +85000 ekin = 1.28497532516075 | erot = 2.0349061774483 | epot = -11.8499945958141 | etot = -8.530113093205 +86000 ekin = 1.25246025395582 | erot = 2.09197660059406 | epot = -11.8745499481781 | etot = -8.53011309362821 +87000 ekin = 1.23461285408012 | erot = 2.14137296784411 | epot = -11.9060989159744 | etot = -8.53011309405018 +88000 ekin = 1.22943812073932 | erot = 2.17852719424197 | epot = -11.9380784093963 | etot = -8.53011309441497 +89000 ekin = 1.23455364871357 | erot = 2.20012041252108 | epot = -11.9647871559195 | etot = -8.53011309468488 +90000 ekin = 1.247425805765 | erot = 2.20445455177206 | epot = -11.9819934523813 | etot = -8.53011309484426 +91000 ekin = 1.265533830847 | erot = 2.19157144961211 | epot = -11.9872183753549 | etot = -8.53011309489578 +92000 ekin = 1.28623000858103 | erot = 2.16295140457794 | epot = -11.9792945080807 | etot = -8.53011309492174 +93000 ekin = 1.30692364344383 | erot = 2.12123926047786 | epot = -11.9582759987369 | etot = -8.5301130948152 +94000 ekin = 1.32581527393273 | erot = 2.07018243043928 | epot = -11.9261107990066 | etot = -8.53011309463457 +95000 ekin = 1.34182901778834 | erot = 2.01402433128801 | epot = -11.8859664434698 | etot = -8.53011309439347 +96000 ekin = 1.35474622264798 | erot = 1.95709566330722 | epot = -11.8419549800687 | etot = -8.53011309411347 +97000 ekin = 1.36518588247822 | erot = 1.90343342927418 | epot = -11.7987324055815 | etot = -8.53011309382905 +98000 ekin = 1.37438024241765 | erot = 1.85642234303645 | epot = -11.7609156790417 | etot = -8.53011309358764 +99000 ekin = 1.38375494732475 | erot = 1.81846000225616 | epot = -11.7323280430252 | etot = -8.53011309344426 +100000 ekin = 1.39439154293898 | erot = 1.79066261133391 | epot = -11.715167247719 | etot = -8.53011309344614 +101000 ekin = 1.40650610053404 | erot = 1.77268374626497 | epot = -11.7093029404209 | etot = -8.53011309362194 +102000 ekin = 1.41909865539682 | erot = 1.76268825953969 | epot = -11.7119000089018 | etot = -8.53011309396524 +103000 ekin = 1.42990225853186 | erot = 1.75756086568116 | epot = -11.7175762186402 | etot = -8.53011309442723 +104000 ekin = 1.43568960458615 | erot = 1.75339758186002 | epot = -11.7192002813656 | etot = -8.53011309491945 +105000 ekin = 1.43290883108516 | erot = 1.74626770102832 | epot = -11.7092896274385 | etot = -8.530113095325 +106000 ekin = 1.41854295074815 | erot = 1.73316545657386 | epot = -11.6818215028412 | etot = -8.53011309551917 +107000 ekin = 1.39103174229079 | erot = 1.71299001598405 | epot = -11.6341348536725 | etot = -8.53011309539768 +108000 ekin = 1.35105252774001 | erot = 1.68731521419139 | epot = -11.5684808368427 | etot = -8.53011309491129 +109000 ekin = 1.30192293440573 | erot = 1.66066055824567 | epot = -11.4926965867505 | etot = -8.53011309409914 +110000 ekin = 1.24955692632171 | erot = 1.64004235665915 | epot = -11.4197123754604 | etot = -8.53011309247958 +111000 ekin = 1.20373683101899 | erot = 1.634056606309 | epot = -11.367906529011 | etot = -8.53011309168306 +112000 ekin = 1.17136800050139 | erot = 1.64951573593171 | epot = -11.3509968276174 | etot = -8.53011309118433 +113000 ekin = 1.1564373725265 | erot = 1.69002000568969 | epot = -11.3765704693516 | etot = -8.53011309113541 +114000 ekin = 1.1601666491979 | erot = 1.75506593403395 | epot = -11.4453456747906 | etot = -8.53011309155874 +115000 ekin = 1.18078581898495 | erot = 1.83995213492442 | epot = -11.5508510462439 | etot = -8.53011309233455 +116000 ekin = 1.21421955357384 | erot = 1.93685465219997 | epot = -11.6811872990251 | etot = -8.53011309325133 +117000 ekin = 1.25536144135748 | erot = 2.03668558524402 | epot = -11.8221601206889 | etot = -8.53011309408735 +118000 ekin = 1.29940451384013 | erot = 2.13109010342768 | epot = -11.9606077119492 | etot = -8.5301130946814 +119000 ekin = 1.342774776846 | erot = 2.21397393951699 | epot = -12.0868618113322 | etot = -8.53011309496919 +120000 ekin = 1.38347061820549 | erot = 2.28221236483861 | epot = -12.195796078024 | etot = -8.53011309497985 +121000 ekin = 1.42087086651048 | erot = 2.33551129662523 | epot = -12.2864952579391 | etot = -8.53011309480344 +122000 ekin = 1.4552263897788 | erot = 2.3756429290616 | epot = -12.3609824133927 | etot = -8.53011309455232 +123000 ekin = 1.4870758266584 | erot = 2.40539124222141 | epot = -12.4225801632077 | etot = -8.53011309432789 +124000 ekin = 1.51676676843718 | erot = 2.42751903858622 | epot = -12.4743989012248 | etot = -8.5301130942014 +125000 ekin = 1.54417459772326 | erot = 2.44396324559694 | epot = -12.5182509375273 | etot = -8.53011309420714 +126000 ekin = 1.56863810035605 | erot = 2.4553511272518 | epot = -12.5541023219522 | etot = -8.53011309434435 +127000 ekin = 1.58908101361901 | erot = 2.4608536627413 | epot = -12.5800477709425 | etot = -8.53011309458218 +128000 ekin = 1.6042708388842 | erot = 2.45836168530056 | epot = -12.5927456190491 | etot = -8.53011309486435 +129000 ekin = 1.61315658291869 | erot = 2.44495811201806 | epot = -12.5882277900549 | etot = -8.53011309511816 +130000 ekin = 1.61521763497857 | erot = 2.4176285931953 | epot = -12.5629593234409 | etot = -8.53011309526708 +131000 ekin = 1.61074673258805 | erot = 2.37408565093652 | epot = -12.5149454787753 | etot = -8.53011309525076 +132000 ekin = 1.60099281445321 | erot = 2.31350559905906 | epot = -12.4446115085553 | etot = -8.53011309504302 +133000 ekin = 1.58811839137735 | erot = 2.23695676757674 | epot = -12.3551882536157 | etot = -8.53011309466161 +134000 ekin = 1.57497837856358 | erot = 2.1473790715212 | epot = -12.252470544281 | etot = -8.53011309419617 +135000 ekin = 1.56467799512159 | erot = 2.04902291672221 | epot = -12.1438140054843 | etot = -8.53011309364047 +136000 ekin = 1.56033306064837 | erot = 1.94701578012998 | epot = -12.0374619338905 | etot = -8.53011309311218 +137000 ekin = 1.56479379508625 | erot = 1.84660873227816 | epot = -11.9415156200312 | etot = -8.53011309266677 +138000 ekin = 1.58030314703432 | erot = 1.75245153796743 | epot = -11.8628677773359 | etot = -8.53011309233418 +139000 ekin = 1.60833080358451 | erot = 1.6682660913931 | epot = -11.8067099870999 | etot = -8.53011309212233 +140000 ekin = 1.64949521723192 | erot = 1.59676588041006 | epot = -11.7763741896652 | etot = -8.53011309202317 +141000 ekin = 1.70355355174859 | erot = 1.53975804779895 | epot = -11.7734246915232 | etot = -8.53011309197561 +142000 ekin = 1.76943720118442 | erot = 1.49859523121387 | epot = -11.7981455244592 | etot = -8.5301130920609 +143000 ekin = 1.84530405880862 | erot = 1.47384945852753 | epot = -11.8492666095588 | etot = -8.53011309222263 +144000 ekin = 1.92861465369001 | erot = 1.46549379274654 | epot = -11.9242215388116 | etot = -8.53011309237502 +145000 ekin = 2.01648600784352 | erot = 1.47353305209478 | epot = -12.0201321527194 | etot = -8.5301130927811 +146000 ekin = 2.10458212275704 | erot = 1.49637875129038 | epot = -12.1310739673154 | etot = -8.53011309326793 +147000 ekin = 2.18785677137349 | erot = 1.5314591984994 | epot = -12.2494290636989 | etot = -8.53011309382603 +148000 ekin = 2.26104758516561 | erot = 1.57543986096036 | epot = -12.3666005405508 | etot = -8.53011309442483 +149000 ekin = 2.31910091716379 | erot = 1.62430319702598 | epot = -12.4735172091961 | etot = -8.5301130950063 +150000 ekin = 2.35773821658445 | erot = 1.67365853244669 | epot = -12.5615098445252 | etot = -8.53011309549403 +151000 ekin = 2.37405078100302 | erot = 1.7192672632974 | epot = -12.6234311401175 | etot = -8.53011309581711 +152000 ekin = 2.36692545461634 | erot = 1.75764773901451 | epot = -12.6546862895679 | etot = -8.53011309593708 +153000 ekin = 2.33712749183089 | erot = 1.78656744402825 | epot = -12.6538080317178 | etot = -8.53011309585864 +154000 ekin = 2.28703010669271 | erot = 1.80529001826454 | epot = -12.6224332205718 | etot = -8.53011309561459 +155000 ekin = 2.22017210957738 | erot = 1.81456905274742 | epot = -12.5648542575675 | etot = -8.53011309524267 +156000 ekin = 2.1408721665017 | erot = 1.81646017186521 | epot = -12.4874454331416 | etot = -8.53011309477465 +157000 ekin = 2.05398632051146 | erot = 1.81400844427825 | epot = -12.3981078590399 | etot = -8.53011309425016 +158000 ekin = 1.96465269026301 | erot = 1.81075171604371 | epot = -12.305517500103 | etot = -8.53011309379623 +159000 ekin = 1.87738211880319 | erot = 1.80975809034341 | epot = -12.2172533025062 | etot = -8.53011309335963 +160000 ekin = 1.79637755657175 | erot = 1.81368342474274 | epot = -12.1401740743796 | etot = -8.53011309306516 +161000 ekin = 1.72479660822492 | erot = 1.82417298786657 | epot = -12.0790826890673 | etot = -8.53011309297584 +162000 ekin = 1.66403255347616 | erot = 1.84141406703866 | epot = -12.0355597136254 | etot = -8.53011309311057 +163000 ekin = 1.61344211817627 | erot = 1.86416684407897 | epot = -12.0077220556812 | etot = -8.53011309342599 +164000 ekin = 1.57053136480639 | erot = 1.89024538669855 | epot = -11.990889845331 | etot = -8.53011309382611 +165000 ekin = 1.53158684055262 | erot = 1.91735211282816 | epot = -11.9790520475667 | etot = -8.53011309418588 +166000 ekin = 1.49257533008373 | erot = 1.94405290672945 | epot = -11.9667413312082 | etot = -8.53011309439505 +167000 ekin = 1.45004739614814 | erot = 1.9705428218327 | epot = -11.9507033123727 | etot = -8.53011309439191 +168000 ekin = 1.40180339426578 | erot = 1.99893184094575 | epot = -11.9308483293895 | etot = -8.53011309417795 +169000 ekin = 1.34719230179007 | erot = 2.03295603374789 | epot = -11.9102614293485 | etot = -8.53011309381054 +170000 ekin = 1.28704969495272 | erot = 2.07721655562314 | epot = -11.8943793439504 | etot = -8.53011309337457 +171000 ekin = 1.22340120606629 | erot = 2.13620458401901 | epot = -11.8897188830155 | etot = -8.53011309293021 +172000 ekin = 1.15916399135854 | erot = 2.21333149138595 | epot = -11.9026085753701 | etot = -8.5301130926256 +173000 ekin = 1.09731722457336 | erot = 2.31014635554186 | epot = -11.9375766725986 | etot = -8.53011309248333 +174000 ekin = 1.04063961884127 | erot = 2.42581098119803 | epot = -11.9965636925781 | etot = -8.53011309253885 +175000 ekin = 0.991434959332988 | erot = 2.55687374585407 | epot = -12.0784217979906 | etot = -8.53011309280354 +176000 ekin = 0.951286219743537 | erot = 2.69734247997581 | epot = -12.1787417929831 | etot = -8.53011309326378 +177000 ekin = 0.920906931255968 | erot = 2.83907560795418 | epot = -12.2900956330861 | etot = -8.530113093876 +178000 ekin = 0.900110889875814 | erot = 2.97251922257665 | epot = -12.4027432070179 | etot = -8.53011309456542 +179000 ekin = 0.887921283965376 | erot = 3.08778217993959 | epot = -12.5058165591358 | etot = -8.53011309523079 +180000 ekin = 0.882819894460815 | erot = 3.17595008457009 | epot = -12.5888830747921 | etot = -8.53011309576116 +181000 ekin = 0.883094662246449 | erot = 3.23041576817405 | epot = -12.6436235264849 | etot = -8.53011309606437 +182000 ekin = 0.887197266497044 | erot = 3.24791323274169 | epot = -12.6652235953324 | etot = -8.53011309609369 +183000 ekin = 0.894005517566804 | erot = 3.22896613968051 | epot = -12.6530847531087 | etot = -8.53011309586139 +184000 ekin = 0.902922567053578 | erot = 3.17763362003998 | epot = -12.610669282523 | etot = -8.53011309542945 +185000 ekin = 0.913819897430199 | erot = 3.10068233612809 | epot = -12.5446153284403 | etot = -8.53011309488204 +186000 ekin = 0.926892274386944 | erot = 3.00648382594885 | epot = -12.4634891947413 | etot = -8.53011309440549 +187000 ekin = 0.942359343467903 | erot = 2.90341264008055 | epot = -12.3758850774298 | etot = -8.53011309388138 +188000 ekin = 0.960415128419174 | erot = 2.7995023321508 | epot = -12.2900305539847 | etot = -8.53011309341473 +189000 ekin = 0.981336580896324 | erot = 2.702219690544 | epot = -12.2136693644689 | etot = -8.53011309302854 +190000 ekin = 1.00543372733298 | erot = 2.61771835557185 | epot = -12.1532651756636 | etot = -8.53011309275873 +191000 ekin = 1.03305642669588 | erot = 2.55042331784814 | epot = -12.1135928371337 | etot = -8.53011309258972 +192000 ekin = 1.06458819978575 | erot = 2.502951492612 | epot = -12.0976527849401 | etot = -8.53011309254235 +193000 ekin = 1.10043008600686 | erot = 2.4759146106301 | epot = -12.1064577892569 | etot = -8.53011309261996 +194000 ekin = 1.14095348227996 | erot = 2.46790659075146 | epot = -12.1389731658498 | etot = -8.53011309281836 +195000 ekin = 1.18642396462085 | erot = 2.47566002440274 | epot = -12.1921970821463 | etot = -8.53011309312271 +196000 ekin = 1.2369145605392 | erot = 2.49438862695288 | epot = -12.2614162809965 | etot = -8.53011309350438 +197000 ekin = 1.29223924615382 | erot = 2.51832160491041 | epot = -12.3406739449846 | etot = -8.53011309392038 +198000 ekin = 1.35193471466299 | erot = 2.54139178285267 | epot = -12.4234395918359 | etot = -8.53011309432024 +199000 ekin = 1.41529957065347 | erot = 2.55798242673134 | epot = -12.5033950920399 | etot = -8.53011309465512 +200000 ekin = 1.481473900578 | erot = 2.56359779441153 | epot = -12.5751847898788 | etot = -8.53011309488927 +201000 ekin = 1.54952685169028 | erot = 2.55533485734996 | epot = -12.6349748040457 | etot = -8.53011309500544 +202000 ekin = 1.61852368373095 | erot = 2.53209551772288 | epot = -12.6807322964589 | etot = -8.53011309500508 +203000 ekin = 1.68755981245379 | erot = 2.49462961612359 | epot = -12.7123025234438 | etot = -8.53011309486638 +204000 ekin = 1.75576103234987 | erot = 2.44539440890692 | epot = -12.7312685359473 | etot = -8.53011309469053 +205000 ekin = 1.82226727517107 | erot = 2.38780081716033 | epot = -12.7401811867913 | etot = -8.53011309445995 +206000 ekin = 1.88619984147264 | erot = 2.32611076719096 | epot = -12.7424237028677 | etot = -8.53011309420411 +207000 ekin = 1.94660231588624 | erot = 2.26504166017975 | epot = -12.7417570700272 | etot = -8.5301130939612 +208000 ekin = 2.00235042264584 | erot = 2.20925458967812 | epot = -12.7417181061045 | etot = -8.5301130937805 +209000 ekin = 2.05203134834761 | erot = 2.16271925047937 | epot = -12.7448636925487 | etot = -8.53011309372176 +210000 ekin = 2.09381524344858 | erot = 2.12796343491006 | epot = -12.7518917722037 | etot = -8.53011309384504 +211000 ekin = 2.12537929046187 | erot = 2.10530160183663 | epot = -12.760793986487 | etot = -8.53011309418849 +212000 ekin = 2.14398845109537 | erot = 2.09226506761566 | epot = -12.7663666134465 | etot = -8.53011309473546 +213000 ekin = 2.14685083920782 | erot = 2.08357075606551 | epot = -12.7605346906603 | etot = -8.530113095387 +214000 ekin = 2.1317793355869 | erot = 2.07198437940519 | epot = -12.7338768105377 | etot = -8.53011309554561 +215000 ekin = 2.09740576159844 | erot = 2.05243678649467 | epot = -12.6799556440651 | etot = -8.53011309597196 +216000 ekin = 2.04414786569907 | erot = 2.01980811255998 | epot = -12.5940690742957 | etot = -8.53011309603668 +217000 ekin = 1.97496281847612 | erot = 1.97035714827555 | epot = -12.4754330625051 | etot = -8.53011309575345 +218000 ekin = 1.8948373238438 | erot = 1.90369037051482 | epot = -12.3286407894934 | etot = -8.53011309513472 +219000 ekin = 1.81041467830664 | erot = 1.82278463149711 | epot = -12.1633124040823 | etot = -8.5301130942786 +220000 ekin = 1.72938454080915 | erot = 1.73330150874472 | epot = -11.9927991427904 | etot = -8.53011309323654 +221000 ekin = 1.65959820381305 | erot = 1.64273176790434 | epot = -11.8324430640329 | etot = -8.53011309231554 +222000 ekin = 1.60845034453789 | erot = 1.55815968235264 | epot = -11.6967231184019 | etot = -8.53011309151133 +223000 ekin = 1.58228239188915 | erot = 1.48580466478771 | epot = -11.5982001475875 | etot = -8.53011309091067 +224000 ekin = 1.5856976551694 | erot = 1.43046423809878 | epot = -11.5462749838454 | etot = -8.5301130905772 +225000 ekin = 1.62100953317662 | erot = 1.39504063224572 | epot = -11.5461632559814 | etot = -8.53011309055906 +226000 ekin = 1.68783126437479 | erot = 1.38020176396467 | epot = -11.5981461192339 | etot = -8.53011309089441 +227000 ekin = 1.78271150290518 | erot = 1.38413372943446 | epot = -11.6969583246211 | etot = -8.53011309228148 +228000 ekin = 1.89495289262362 | erot = 1.40258789217287 | epot = -11.8276538782981 | etot = -8.53011309350161 +229000 ekin = 2.01170607721849 | erot = 1.42820655801896 | epot = -11.9700257301876 | etot = -8.53011309495016 +230000 ekin = 2.11989887159659 | erot = 1.4523540971715 | epot = -12.1023660650346 | etot = -8.53011309626653 +231000 ekin = 2.20759782077804 | erot = 1.46730876356808 | epot = -12.2050196815073 | etot = -8.53011309716122 +232000 ekin = 2.26562589153242 | erot = 1.46886009000392 | epot = -12.2645990789947 | etot = -8.53011309745836 +233000 ekin = 2.28822506975746 | erot = 1.45787535434379 | epot = -12.2762135212095 | etot = -8.53011309710823 +234000 ekin = 2.27464524977865 | erot = 1.43990370669335 | epot = -12.2446620527941 | etot = -8.53011309632208 +235000 ekin = 2.22825507530892 | erot = 1.42328017859116 | epot = -12.1816483492739 | etot = -8.53011309537382 +236000 ekin = 2.15494106311511 | erot = 1.41661045699289 | epot = -12.1016646145796 | etot = -8.53011309447159 +237000 ekin = 2.06197124561426 | erot = 1.42677729192205 | epot = -12.0188616312522 | etot = -8.53011309371585 +238000 ekin = 1.95733575736116 | erot = 1.45790014382963 | epot = -11.9453489943268 | etot = -8.53011309313597 +239000 ekin = 1.84937348817275 | erot = 1.51100787616932 | epot = -11.8904944570919 | etot = -8.53011309274985 +240000 ekin = 1.74634948667573 | erot = 1.58401675949076 | epot = -11.8604793387578 | etot = -8.53011309259134 +241000 ekin = 1.65579840431705 | erot = 1.67182932722843 | epot = -11.8577408242433 | etot = -8.53011309269777 +242000 ekin = 1.58370704114946 | erot = 1.76665328809221 | epot = -11.8804734223153 | etot = -8.53011309307363 +243000 ekin = 1.53379082409438 | erot = 1.85876363932185 | epot = -11.9226675570786 | etot = -8.53011309366237 +244000 ekin = 1.50713311675996 | erot = 1.93781479613261 | epot = -11.9750610072396 | etot = -8.53011309434702 +245000 ekin = 1.50232523408853 | erot = 1.99453085491372 | epot = -12.0269691839801 | etot = -8.53011309497784 +246000 ekin = 1.51606904510282 | erot = 2.02239007086936 | epot = -12.0685722113878 | etot = -8.53011309541565 +247000 ekin = 1.54406668998835 | erot = 2.01887471172768 | epot = -12.0930544972697 | etot = -8.53011309555362 +248000 ekin = 1.58197270416977 | erot = 1.9860852549186 | epot = -12.0981710544434 | etot = -8.53011309535498 +249000 ekin = 1.62609171467958 | erot = 1.93029875238694 | epot = -12.0865035619571 | etot = -8.53011309489059 +250000 ekin = 1.67387536281809 | erot = 1.86081409573892 | epot = -12.0648025528069 | etot = -8.53011309424987 +251000 ekin = 1.72391096985858 | erot = 1.78844826295717 | epot = -12.0424723264225 | etot = -8.5301130936067 +252000 ekin = 1.7753819071169 | erot = 1.7236719123789 | epot = -12.0291669125776 | etot = -8.53011309308178 +253000 ekin = 1.82754829280947 | erot = 1.67492092834063 | epot = -12.0325823139111 | etot = -8.53011309276105 +254000 ekin = 1.87961881561723 | erot = 1.64770020961713 | epot = -12.0574321179074 | etot = -8.53011309267301 +255000 ekin = 1.93045785731808 | erot = 1.64434942869014 | epot = -12.1049203788171 | etot = -8.5301130928089 +256000 ekin = 1.97849877464051 | erot = 1.66421751998761 | epot = -12.1728293877676 | etot = -8.53011309313951 +257000 ekin = 2.0217566179138 | erot = 1.70407398948232 | epot = -12.2559437010212 | etot = -8.53011309362509 +258000 ekin = 2.05791961396887 | erot = 1.75862748975153 | epot = -12.3466601979401 | etot = -8.53011309421969 +259000 ekin = 2.08450645969242 | erot = 1.82109836581008 | epot = -12.4357179203749 | etot = -8.53011309487241 +260000 ekin = 2.09907285067837 | erot = 1.88382726111915 | epot = -12.5130132073275 | etot = -8.53011309552994 +261000 ekin = 2.09944572596161 | erot = 1.93893768787249 | epot = -12.5684965099611 | etot = -8.53011309612699 +262000 ekin = 2.08396569038711 | erot = 1.97908462797729 | epot = -12.5931634149734 | etot = -8.53011309660901 +263000 ekin = 2.05172676882021 | erot = 1.9982090888738 | epot = -12.580048954553 | etot = -8.53011309685898 +264000 ekin = 2.00296719649569 | erot = 1.9928343917862 | epot = -12.5259146850348 | etot = -8.53011309675296 +265000 ekin = 1.93948872899132 | erot = 1.96339266268781 | epot = -12.4329944878833 | etot = -8.53011309620415 +266000 ekin = 1.86494390143915 | erot = 1.91505343003299 | epot = -12.3101104266354 | etot = -8.53011309516322 +267000 ekin = 1.78505719746833 | erot = 1.85721593585793 | epot = -12.1723862273132 | etot = -8.53011309398698 +268000 ekin = 1.70605852586669 | erot = 1.80175587067256 | epot = -12.0379274893394 | etot = -8.53011309280011 +269000 ekin = 1.63387234043008 | erot = 1.76055577812986 | epot = -11.9245412104251 | etot = -8.53011309186521 +270000 ekin = 1.57342106955824 | erot = 1.74281009478432 | epot = -11.8463442556698 | etot = -8.53011309132727 +271000 ekin = 1.52797485202415 | erot = 1.75341085935497 | epot = -11.8114988026157 | etot = -8.53011309123661 +272000 ekin = 1.49894876525735 | erot = 1.79234603399532 | epot = -11.8214078908094 | etot = -8.53011309155678 +273000 ekin = 1.48604758198122 | erot = 1.85507402496715 | epot = -11.8712346991386 | etot = -8.5301130921902 +274000 ekin = 1.48766345157073 | erot = 1.93349346053598 | epot = -11.9512700051694 | etot = -8.53011309306265 +275000 ekin = 1.50135017863795 | erot = 2.01723774122155 | epot = -12.0487010137587 | etot = -8.5301130938992 +276000 ekin = 1.52425343307295 | erot = 2.09653669779255 | epot = -12.1509032254467 | etot = -8.53011309458124 +277000 ekin = 1.55417046599777 | erot = 2.16339336358524 | epot = -12.2476769246678 | etot = -8.53011309508482 +278000 ekin = 1.58883002210858 | erot = 2.21269572879347 | epot = -12.3316388462086 | etot = -8.53011309530658 +279000 ekin = 1.62657848626996 | erot = 2.24273575291771 | epot = -12.3994273344821 | etot = -8.53011309529447 +280000 ekin = 1.6662646237581 | erot = 2.25488508621539 | epot = -12.4512628051112 | etot = -8.53011309513769 +281000 ekin = 1.70666329888322 | erot = 2.2528781375611 | epot = -12.4896545313672 | etot = -8.5301130949229 +282000 ekin = 1.74606224489442 | erot = 2.24193390477342 | epot = -12.5181092443714 | etot = -8.53011309470351 +283000 ekin = 1.78229604375783 | erot = 2.22773335199481 | epot = -12.5401424902721 | etot = -8.53011309451947 +284000 ekin = 1.81303392681889 | erot = 2.21528431693992 | epot = -12.5584313381479 | etot = -8.53011309438912 +285000 ekin = 1.83626784551359 | erot = 2.20859920573473 | epot = -12.5749801456019 | etot = -8.53011309435358 +286000 ekin = 1.85056798130881 | erot = 2.20962029353652 | epot = -12.5903013692877 | etot = -8.53011309444239 +287000 ekin = 1.8550635304434 | erot = 2.21784540833844 | epot = -12.6030220334124 | etot = -8.53011309463059 +288000 ekin = 1.8494233981353 | erot = 2.23075201933167 | epot = -12.6102885123078 | etot = -8.53011309484083 +289000 ekin = 1.8339088801736 | erot = 2.24488012942888 | epot = -12.6089021045818 | etot = -8.53011309497935 +290000 ekin = 1.80943255390652 | erot = 2.2572237152992 | epot = -12.5967693641603 | etot = -8.53011309495454 +291000 ekin = 1.77754353319109 | erot = 2.26619423186307 | epot = -12.57385085985 | etot = -8.53011309479584 +292000 ekin = 1.74029196122666 | erot = 2.27170357096951 | epot = -12.5421086267524 | etot = -8.5301130945562 +293000 ekin = 1.6999754354036 | erot = 2.27474290666544 | epot = -12.5048314363832 | etot = -8.53011309431417 +294000 ekin = 1.65879913990678 | erot = 2.27646633894027 | epot = -12.4653785730009 | etot = -8.53011309415386 +295000 ekin = 1.61857194087987 | erot = 2.27728965532028 | epot = -12.4259746903009 | etot = -8.53011309410079 +296000 ekin = 1.58063856927617 | erot = 2.27661684716244 | epot = -12.387368510527 | etot = -8.5301130940884 +297000 ekin = 1.54603085638124 | erot = 2.27331893745141 | epot = -12.3494628879054 | etot = -8.53011309407273 +298000 ekin = 1.51552933019762 | erot = 2.26654381109844 | epot = -12.3121862352837 | etot = -8.53011309398763 +299000 ekin = 1.48978666564629 | erot = 2.25633296635495 | epot = -12.2762327258636 | etot = -8.53011309386239 +300000 ekin = 1.46918272389791 | erot = 2.24345468614642 | epot = -12.242750503802 | etot = -8.53011309375768 +301000 ekin = 1.45354278560875 | erot = 2.22882911340882 | epot = -12.2124849927865 | etot = -8.5301130937689 +302000 ekin = 1.44183301629794 | erot = 2.21276714678519 | epot = -12.1847132569687 | etot = -8.53011309388561 +303000 ekin = 1.43225770121122 | erot = 2.19458092752688 | epot = -12.1569517228355 | etot = -8.53011309409737 +304000 ekin = 1.42259637356991 | erot = 2.17276750288897 | epot = -12.1254769707815 | etot = -8.53011309432262 +305000 ekin = 1.41064586326832 | erot = 2.14566468388069 | epot = -12.0864236416132 | etot = -8.5301130944642 +306000 ekin = 1.39473877107246 | erot = 2.11230934515816 | epot = -12.0371612106968 | etot = -8.53011309446616 +307000 ekin = 1.3740115615447 | erot = 2.07305527676066 | epot = -11.9771799326147 | etot = -8.53011309430936 +308000 ekin = 1.3485247052802 | erot = 2.02957445559338 | epot = -11.9082122549388 | etot = -8.53011309406522 +309000 ekin = 1.31899505489831 | erot = 1.9842726911903 | epot = -11.8333808399303 | etot = -8.53011309384171 +310000 ekin = 1.28628826657229 | erot = 1.93930156456122 | epot = -11.7557029248838 | etot = -8.53011309375026 +311000 ekin = 1.25093726244378 | erot = 1.89525998935024 | epot = -11.6763103458619 | etot = -8.53011309406784 +312000 ekin = 1.21290642809376 | erot = 1.84947048977035 | epot = -11.5924900122399 | etot = -8.53011309437575 +313000 ekin = 1.1714184611298 | erot = 1.79876682021561 | epot = -11.5002983761237 | etot = -8.53011309477825 +314000 ekin = 1.07288272942862 | erot = 1.70848696881406 | epot = -11.311482847552 | etot = -8.5301131493093 +315000 ekin = 0.929305233250754 | erot = 1.46737286493929 | epot = -10.9267911417344 | etot = -8.53011304354439 +316000 ekin = 1.3343895371699 | erot = 1.37623199915563 | epot = -11.2407347047628 | etot = -8.53011316843732 +317000 ekin = 1.400093717002 | erot = 1.31826590785373 | epot = -11.2484727303605 | etot = -8.53011310550475 +318000 ekin = 1.4311535991829 | erot = 1.25971123043266 | epot = -11.2209779347353 | etot = -8.53011310511977 +319000 ekin = 1.45754379434808 | erot = 1.20520642772615 | epot = -11.1928633267497 | etot = -8.53011310467545 +320000 ekin = 1.48149893345566 | erot = 1.15864569690776 | epot = -11.17025773465 | etot = -8.53011310428661 +321000 ekin = 1.50513128439723 | erot = 1.1235040010055 | epot = -11.1587483894097 | etot = -8.53011310400692 +322000 ekin = 1.52997806002378 | erot = 1.10223049025858 | epot = -11.1623216541776 | etot = -8.53011310389523 +323000 ekin = 1.55672107909495 | erot = 1.09578101873747 | epot = -11.182615201786 | etot = -8.53011310395358 +324000 ekin = 1.58511366200745 | erot = 1.10363080456385 | epot = -11.2188575707121 | etot = -8.53011310414085 +325000 ekin = 1.61412294527432 | erot = 1.12419697508963 | epot = -11.2684330247499 | etot = -8.5301131043859 +326000 ekin = 1.64224941760032 | erot = 1.15551879655626 | epot = -11.327881318772 | etot = -8.53011310461539 +327000 ekin = 1.66792915391916 | erot = 1.19590561828287 | epot = -11.3939478769661 | etot = -8.53011310476403 +328000 ekin = 1.68988361976014 | erot = 1.24442310373763 | epot = -11.4644198283235 | etot = -8.53011310482578 +329000 ekin = 1.70729453548122 | erot = 1.30088738083626 | epot = -11.5382950211521 | etot = -8.53011310483462 +330000 ekin = 1.71977920215653 | erot = 1.36542606219528 | epot = -11.6153183691923 | etot = -8.53011310484046 +331000 ekin = 1.7271994815718 | erot = 1.43788972641168 | epot = -11.6952023128944 | etot = -8.53011310491089 +332000 ekin = 1.72935048705178 | erot = 1.51741015576131 | epot = -11.7768737478656 | etot = -8.53011310505251 +333000 ekin = 1.72589292388536 | erot = 1.60231164706421 | epot = -11.8583176761893 | etot = -8.53011310523976 +334000 ekin = 1.71641096845526 | erot = 1.69042382797069 | epot = -11.9369479018441 | etot = -8.53011310541811 +335000 ekin = 1.70061954221322 | erot = 1.77963047985444 | epot = -12.010363127601 | etot = -8.5301131055333 +336000 ekin = 1.67861266632182 | erot = 1.86835013660108 | epot = -12.0770759084894 | etot = -8.53011310556652 +337000 ekin = 1.65104084371354 | erot = 1.95564880215523 | epot = -12.1368027514031 | etot = -8.5301131055343 +338000 ekin = 1.61919653971752 | erot = 2.04088006325108 | epot = -12.190189708458 | etot = -8.53011310548938 +339000 ekin = 1.58494018858508 | erot = 2.12306951704665 | epot = -12.238122811097 | etot = -8.53011310546525 +340000 ekin = 1.55068751498696 | erot = 2.20045691490743 | epot = -12.2812575353507 | etot = -8.53011310545628 +341000 ekin = 1.51939352315548 | erot = 2.27052960843886 | epot = -12.3200362370415 | etot = -8.53011310544716 +342000 ekin = 1.49422831422776 | erot = 2.33048372011776 | epot = -12.3548251398142 | etot = -8.53011310546866 +343000 ekin = 1.47765440209368 | erot = 2.37774277923671 | epot = -12.3855102869164 | etot = -8.53011310558606 +344000 ekin = 1.47024986717927 | erot = 2.41039440931555 | epot = -12.4107573822795 | etot = -8.53011310578464 +345000 ekin = 1.4703254442581 | erot = 2.42787360989988 | epot = -12.4283121600592 | etot = -8.53011310590122 +346000 ekin = 1.47497435411168 | erot = 2.43200037641058 | epot = -12.4370878362722 | etot = -8.53011310574992 +347000 ekin = 1.48176297397457 | erot = 2.42757307622205 | epot = -12.4394491555202 | etot = -8.53011310532358 +348000 ekin = 1.48960567691877 | erot = 2.42152466454833 | epot = -12.4412434462867 | etot = -8.53011310481961 +349000 ekin = 1.49842206767879 | erot = 2.42094801211174 | epot = -12.449483184191 | etot = -8.53011310440048 +350000 ekin = 1.50804667267444 | erot = 2.43083585672827 | epot = -12.4689956337612 | etot = -8.53011310435853 +351000 ekin = 1.51733539244436 | erot = 2.45275056185542 | epot = -12.5001990588662 | etot = -8.53011310456645 +352000 ekin = 1.52440681732 | erot = 2.48551818836661 | epot = -12.5400381105947 | etot = -8.53011310490808 +353000 ekin = 1.52713336973071 | erot = 2.52632890408686 | epot = -12.5835753790747 | etot = -8.53011310525712 +354000 ekin = 1.52372188533753 | erot = 2.57191593401478 | epot = -12.6257509248866 | etot = -8.53011310553432 +355000 ekin = 1.51309115687089 | erot = 2.61929569219585 | epot = -12.6624999548058 | etot = -8.53011310573909 +356000 ekin = 1.49483332847629 | erot = 2.66580549560282 | epot = -12.690751930001 | etot = -8.53011310592193 +357000 ekin = 1.46901113664047 | erot = 2.70863650615431 | epot = -12.7077607489362 | etot = -8.5301131061414 +358000 ekin = 1.43592917031781 | erot = 2.74427787084649 | epot = -12.7103201475722 | etot = -8.53011310640789 +359000 ekin = 1.39610164165407 | erot = 2.76842107185796 | epot = -12.6946358201685 | etot = -8.5301131066565 +360000 ekin = 1.3504767265446 | erot = 2.77663698694861 | epot = -12.6572268202645 | etot = -8.53011310677133 +361000 ekin = 1.30076611042313 | erot = 2.76564868782872 | epot = -12.5965279049014 | etot = -8.53011310664958 +362000 ekin = 1.24961928501762 | erot = 2.73457480734076 | epot = -12.5143071986249 | etot = -8.53011310626656 +363000 ekin = 1.20045386452402 | erot = 2.68545051258155 | epot = -12.4160174827976 | etot = -8.530113105692 +364000 ekin = 1.157102610977 | erot = 2.62295556817078 | epot = -12.3101712839486 | etot = -8.53011310480086 +365000 ekin = 1.12337541340606 | erot = 2.55368748907328 | epot = -12.2071760067613 | etot = -8.53011310428193 +366000 ekin = 1.10127753424493 | erot = 2.48317695958238 | epot = -12.1145675977517 | etot = -8.53011310392434 +367000 ekin = 1.09158671746534 | erot = 2.41562896418526 | epot = -12.0373287854038 | etot = -8.53011310375322 +368000 ekin = 1.09395460107056 | erot = 2.35367302017297 | epot = -11.9777407249947 | etot = -8.53011310375121 +369000 ekin = 1.10707029824331 | erot = 2.29842564871272 | epot = -11.9356090508305 | etot = -8.53011310387444 +370000 ekin = 1.12891021359741 | erot = 2.24980412691876 | epot = -11.9088274446063 | etot = -8.53011310409015 +371000 ekin = 1.15702393729329 | erot = 2.20683986953329 | epot = -11.8939769111755 | etot = -8.53011310434893 +372000 ekin = 1.1888151292629 | erot = 2.16808122068957 | epot = -11.8870094545637 | etot = -8.53011310461122 +373000 ekin = 1.22180472347242 | erot = 2.13193560462625 | epot = -11.8838534329408 | etot = -8.5301131048421 +374000 ekin = 1.25386446213045 | erot = 2.0969644455036 | epot = -11.8809420126469 | etot = -8.53011310501288 +375000 ekin = 1.2834073568592 | erot = 2.06212828826987 | epot = -11.8756487502314 | etot = -8.53011310510234 +376000 ekin = 1.30952081504534 | erot = 2.02696442652639 | epot = -11.8665983466716 | etot = -8.53011310509989 +377000 ekin = 1.33202999726286 | erot = 1.99167753887158 | epot = -11.8538206411415 | etot = -8.53011310500704 +378000 ekin = 1.35148382625458 | erot = 1.95712256046334 | epot = -11.8387194915564 | etot = -8.5301131048385 +379000 ekin = 1.369064102421 | erot = 1.92466782261762 | epot = -11.82384502966 | etot = -8.53011310462137 +380000 ekin = 1.38611586816741 | erot = 1.89583861081395 | epot = -11.8120675838441 | etot = -8.53011310486269 +381000 ekin = 1.40217385032451 | erot = 1.87134526426162 | epot = -11.803632219315 | etot = -8.53011310472886 +382000 ekin = 1.41800173053399 | erot = 1.85196748545548 | epot = -11.8000823206103 | etot = -8.53011310462078 +383000 ekin = 1.43471626247799 | erot = 1.83825951701721 | epot = -11.8030888840428 | etot = -8.53011310454761 +384000 ekin = 1.45338249836178 | erot = 1.8303714900458 | epot = -11.8138670929096 | etot = -8.53011310450204 +385000 ekin = 1.47500130812885 | erot = 1.82815692745039 | epot = -11.8332713400434 | etot = -8.53011310446414 +386000 ekin = 1.50055250094717 | erot = 1.83139934862293 | epot = -11.8620649539819 | etot = -8.5301131044118 +387000 ekin = 1.53104646326555 | erot = 1.84005108459159 | epot = -11.9012106521924 | etot = -8.53011310433528 +388000 ekin = 1.56751609348179 | erot = 1.85434854378498 | epot = -11.9519777415169 | etot = -8.53011310425013 +389000 ekin = 1.61088446669801 | erot = 1.87469764895861 | epot = -12.0156952198589 | etot = -8.53011310420226 +390000 ekin = 1.66167288139125 | erot = 1.90128526220805 | epot = -12.0930712478648 | etot = -8.53011310426552 +391000 ekin = 1.71956364223298 | erot = 1.93346596746207 | epot = -12.1831427142166 | etot = -8.5301131045216 +392000 ekin = 1.78290672529176 | erot = 1.96909292130231 | epot = -12.2821127516394 | etot = -8.53011310504532 +393000 ekin = 1.84827871010929 | erot = 2.00406071425718 | epot = -12.3824525302018 | etot = -8.53011310583528 +394000 ekin = 1.91039848955051 | erot = 2.03249756432607 | epot = -12.4730091606569 | etot = -8.53011310678034 +395000 ekin = 1.9626508412109 | erot = 2.04794740083118 | epot = -12.540711349686 | etot = -8.53011310764391 +396000 ekin = 1.99833003479206 | erot = 2.0454869435874 | epot = -12.5739300865153 | etot = -8.53011310813587 +397000 ekin = 2.0123250581197 | erot = 2.02401360401976 | epot = -12.5664517701983 | etot = -8.53011310805884 +398000 ekin = 2.00252306207336 | erot = 1.98743944257818 | epot = -12.5200756120851 | etot = -8.53011310743354 +399000 ekin = 1.9701718559996 | erot = 1.94392108511941 | epot = -12.4442060476114 | etot = -8.5301131064924 +400000 ekin = 1.91900875366626 | erot = 1.90345223754713 | epot = -12.3525740967566 | etot = -8.53011310554319 +401000 ekin = 1.85370867757513 | erot = 1.87511245492143 | epot = -12.2589342373134 | etot = -8.53011310481684 +402000 ekin = 1.77849786328493 | erot = 1.86519132439144 | epot = -12.1738022920808 | etot = -8.53011310440448 +403000 ekin = 1.69647765085585 | erot = 1.87662651194791 | epot = -12.1032172670431 | etot = -8.53011310423931 +404000 ekin = 1.60979304525873 | erot = 1.90948179463012 | epot = -12.0493879441535 | etot = -8.53011310426464 +405000 ekin = 1.52031831980354 | erot = 1.96148591335594 | epot = -12.0119173375337 | etot = -8.53011310437419 +406000 ekin = 1.43052069774053 | erot = 2.02884810423333 | epot = -11.9894819063522 | etot = -8.53011310437832 +407000 ekin = 1.34451311631117 | erot = 2.10762662358732 | epot = -11.9822528435709 | etot = -8.53011310367242 +408000 ekin = 1.27105659597624 | erot = 2.19486129527893 | epot = -11.9960309945651 | etot = -8.53011310330992 +409000 ekin = 1.13887966167889 | erot = 2.29455518643042 | epot = -11.9635479631131 | etot = -8.5301131150038 +410000 ekin = 1.06340398971496 | erot = 2.43839727639424 | epot = -12.0319143782641 | etot = -8.53011311215495 +411000 ekin = 1.12994363439163 | erot = 2.56530077013229 | epot = -12.2253575154564 | etot = -8.53011311093251 +412000 ekin = 1.18303314251565 | erot = 2.647961367565 | epot = -12.3611076219087 | etot = -8.53011311182804 +413000 ekin = 1.26155297788366 | erot = 2.71721639006694 | epot = -12.5088824809558 | etot = -8.5301131130052 +414000 ekin = 1.3509234915351 | erot = 2.76712696986896 | epot = -12.6481635756115 | etot = -8.53011311420743 +415000 ekin = 1.43876511602364 | erot = 2.79254621486906 | epot = -12.7614244458774 | etot = -8.53011311498468 +416000 ekin = 1.51568555880255 | erot = 2.79087249527984 | epot = -12.8366711691915 | etot = -8.53011311510912 +417000 ekin = 1.5774627292708 | erot = 2.76317937782424 | epot = -12.8707552217669 | etot = -8.53011311467188 +418000 ekin = 1.62492964319337 | erot = 2.71407200335297 | epot = -12.8691147604605 | etot = -8.53011311391414 +419000 ekin = 1.66144511720312 | erot = 2.6494832898614 | epot = -12.8410415202834 | etot = -8.53011311321891 +420000 ekin = 1.69059185762612 | erot = 2.57483616462589 | epot = -12.7955411349095 | etot = -8.53011311265746 +421000 ekin = 1.71537831168895 | erot = 2.4944848692942 | epot = -12.7399762932607 | etot = -8.53011311227753 +422000 ekin = 1.73777830628493 | erot = 2.41134366235769 | epot = -12.6792350807076 | etot = -8.53011311206497 +423000 ekin = 1.75875042276785 | erot = 2.32696083577665 | epot = -12.6158243705244 | etot = -8.5301131119799 +424000 ekin = 1.77846413727746 | erot = 2.24181259776204 | epot = -12.5503898470151 | etot = -8.53011311197561 +425000 ekin = 1.79665710139619 | erot = 2.15579348528976 | epot = -12.4825636984917 | etot = -8.53011311180572 +426000 ekin = 1.81317574252429 | erot = 2.0690861526654 | epot = -12.4123750070692 | etot = -8.53011311187953 +427000 ekin = 1.82711019090163 | erot = 1.98123134137931 | epot = -12.3384546442035 | etot = -8.53011311192255 +428000 ekin = 1.83751691854821 | erot = 1.89199984736734 | epot = -12.2596298778276 | etot = -8.53011311191205 +429000 ekin = 1.84368310695259 | erot = 1.80177215302921 | epot = -12.1755683718219 | etot = -8.53011311184013 +430000 ekin = 1.84519909790049 | erot = 1.71159843544078 | epot = -12.0869106450535 | etot = -8.53011311171223 +431000 ekin = 1.8419824729196 | erot = 1.62310758133309 | epot = -11.9952031657953 | etot = -8.53011311154265 +432000 ekin = 1.83426509469808 | erot = 1.5384228551188 | epot = -11.9028010611701 | etot = -8.53011311135323 +433000 ekin = 1.82255993369577 | erot = 1.46009341020983 | epot = -11.8127664550844 | etot = -8.53011311117885 +434000 ekin = 1.8075108581923 | erot = 1.39007773702003 | epot = -11.7277017062243 | etot = -8.53011311101194 +435000 ekin = 1.78989394282613 | erot = 1.32998390314055 | epot = -11.6499909568369 | etot = -8.53011311087023 +436000 ekin = 1.77056724604991 | erot = 1.28100064172276 | epot = -11.5816809985409 | etot = -8.53011311076826 +437000 ekin = 1.75036829512574 | erot = 1.24377047064084 | epot = -11.5242518764822 | etot = -8.53011311071567 +438000 ekin = 1.73003454471314 | erot = 1.21832954508395 | epot = -11.4784772005229 | etot = -8.53011311072585 +439000 ekin = 1.71009916119256 | erot = 1.20407719866515 | epot = -11.444289470637 | etot = -8.53011311077925 +440000 ekin = 1.6909660003284 | erot = 1.19975997138874 | epot = -11.4208390825869 | etot = -8.53011311086975 +441000 ekin = 1.67263636924185 | erot = 1.20336882729014 | epot = -11.4061183077393 | etot = -8.5301131112073 +442000 ekin = 1.65454003555858 | erot = 1.21209014500598 | epot = -11.3967432919143 | etot = -8.5301131113497 +443000 ekin = 1.63689233562187 | erot = 1.22351444913945 | epot = -11.3905198962988 | etot = -8.5301131115375 +444000 ekin = 1.61963083195094 | erot = 1.23489712396683 | epot = -11.3846410676151 | etot = -8.53011311169732 +445000 ekin = 1.60286309976439 | erot = 1.24366705310612 | epot = -11.3766432646847 | etot = -8.53011311181423 +446000 ekin = 1.58694903183935 | erot = 1.24767642065071 | epot = -11.3647385643679 | etot = -8.53011311187784 +447000 ekin = 1.57243059659248 | erot = 1.24537195304132 | epot = -11.3479156615357 | etot = -8.53011311190193 +448000 ekin = 1.56000091269129 | erot = 1.23594098261454 | epot = -11.3260550071527 | etot = -8.53011311184687 +449000 ekin = 1.55055832679574 | erot = 1.21941073242635 | epot = -11.3000821709566 | etot = -8.53011311173451 +450000 ekin = 1.54505171747098 | erot = 1.19665850060397 | epot = -11.2718233296474 | etot = -8.53011311157245 +451000 ekin = 1.54440025802266 | erot = 1.16936613900744 | epot = -11.2438795084035 | etot = -8.53011311137341 +452000 ekin = 1.54941604020834 | erot = 1.13989972058507 | epot = -11.2194288719472 | etot = -8.5301131111538 +453000 ekin = 1.56073218733759 | erot = 1.11111895993854 | epot = -11.2019642583116 | etot = -8.5301131110355 +454000 ekin = 1.57840116510927 | erot = 1.08594835310017 | epot = -11.1944626290754 | etot = -8.53011311086592 +455000 ekin = 1.601995726954 | erot = 1.06716100526496 | epot = -11.1992698429482 | etot = -8.53011311072925 +456000 ekin = 1.63102931523391 | erot = 1.05734777204784 | epot = -11.2184901979328 | etot = -8.53011311065108 +457000 ekin = 1.66465491829929 | erot = 1.05859720823486 | epot = -11.25336523717 | etot = -8.53011311063581 +458000 ekin = 1.70170935167593 | erot = 1.07231891092448 | epot = -11.3041413732864 | etot = -8.53011311068599 +459000 ekin = 1.7407794029015 | erot = 1.09914653783994 | epot = -11.3700390515413 | etot = -8.53011311079982 +460000 ekin = 1.78028759701322 | erot = 1.13890397190042 | epot = -11.4493046798752 | etot = -8.5301131109616 +461000 ekin = 1.81860197242949 | erot = 1.19067102876365 | epot = -11.539386112353 | etot = -8.53011311115989 +462000 ekin = 1.85415391005744 | erot = 1.25289584358374 | epot = -11.6371628650211 | etot = -8.53011311137988 +463000 ekin = 1.88554792944948 | erot = 1.3235024717984 | epot = -11.739163512856 | etot = -8.53011311160815 +464000 ekin = 1.91164681845144 | erot = 1.40002350523732 | epot = -11.8417834355221 | etot = -8.5301131118333 +465000 ekin = 1.93162421638187 | erot = 1.47973907161313 | epot = -11.9414764000402 | etot = -8.5301131120452 +466000 ekin = 1.94498500126989 | erot = 1.55982523463937 | epot = -12.0349233481435 | etot = -8.53011311223423 +467000 ekin = 1.95156193454112 | erot = 1.63751691044159 | epot = -12.1191919573735 | etot = -8.53011311239078 +468000 ekin = 1.95150012931985 | erot = 1.71026532451092 | epot = -12.1918785663379 | etot = -8.53011311250716 +469000 ekin = 1.94523738406744 | erot = 1.7759064103245 | epot = -12.2512569069617 | etot = -8.53011311256974 +470000 ekin = 1.93348412613007 | erot = 1.83286583557099 | epot = -12.2964630742777 | etot = -8.53011311257661 +471000 ekin = 1.91719298127392 | erot = 1.88021093656515 | epot = -12.3275170303717 | etot = -8.53011311253268 +472000 ekin = 1.89750254537298 | erot = 1.91763317251143 | epot = -12.3452488303327 | etot = -8.53011311244833 +473000 ekin = 1.87564239828497 | erot = 1.94536290421053 | epot = -12.3511184148396 | etot = -8.53011311234412 +474000 ekin = 1.85280042951765 | erot = 1.96399915053207 | epot = -12.3469126922909 | etot = -8.53011311224115 +475000 ekin = 1.82997212692377 | erot = 1.9743433684352 | epot = -12.3344286075125 | etot = -8.53011311215353 +476000 ekin = 1.80782991664007 | erot = 1.97731520040876 | epot = -12.3152582291305 | etot = -8.53011311208166 +477000 ekin = 1.78665653477381 | erot = 1.97399991971349 | epot = -12.2907695664986 | etot = -8.53011311201126 +478000 ekin = 1.76636958091236 | erot = 1.9658140143465 | epot = -12.2622967071795 | etot = -8.5301131119206 +479000 ekin = 1.74662905134933 | erot = 1.95469632259907 | epot = -12.2314384857418 | etot = -8.53011311179338 +480000 ekin = 1.72698437878123 | erot = 1.9431887679411 | epot = -12.2002862583526 | etot = -8.53011311163024 +481000 ekin = 1.70700474377422 | erot = 1.93430214046924 | epot = -12.1714199956951 | etot = -8.53011311145166 +482000 ekin = 1.68635525356891 | erot = 1.93116021406649 | epot = -12.147628578926 | etot = -8.53011311129063 +483000 ekin = 1.66481678021135 | erot = 1.93652118160286 | epot = -12.1314510729945 | etot = -8.53011311118025 +484000 ekin = 1.6422770599304 | erot = 1.95232513145262 | epot = -12.124715302525 | etot = -8.53011311114202 +485000 ekin = 1.61901562080308 | erot = 1.97931073968796 | epot = -12.1284394716016 | etot = -8.53011311111052 +486000 ekin = 1.59577228279584 | erot = 2.01691499832701 | epot = -12.1428003923466 | etot = -8.53011311122377 +487000 ekin = 1.5726976073156 | erot = 2.06349128121944 | epot = -12.166302000014 | etot = -8.53011311147895 +488000 ekin = 1.54979615320385 | erot = 2.11629853285763 | epot = -12.1962077977342 | etot = -8.53011311167275 +489000 ekin = 1.52793571893382 | erot = 2.17194986392789 | epot = -12.2299986947139 | etot = -8.53011311185218 +490000 ekin = 1.50872304470115 | erot = 2.22662776559679 | epot = -12.2654639222932 | etot = -8.53011311199526 +491000 ekin = 1.49451121745785 | erot = 2.27632252256503 | epot = -12.3009468521215 | etot = -8.53011311209864 +492000 ekin = 1.48823109411415 | erot = 2.31702824482111 | epot = -12.3353724511176 | etot = -8.53011311218238 +493000 ekin = 1.49518318209271 | erot = 2.34597345237406 | epot = -12.3712697461198 | etot = -8.53011311165304 +494000 ekin = 1.51845501165919 | erot = 2.36107283299034 | epot = -12.4096409568443 | etot = -8.53011311219474 +495000 ekin = 1.55341225536929 | erot = 2.35806327093555 | epot = -12.4415886369949 | etot = -8.53011311069005 +496000 ekin = 1.60682048122344 | erot = 2.3340672304928 | epot = -12.4710008246549 | etot = -8.53011311293862 +497000 ekin = 1.66595753312185 | erot = 2.29001283524384 | epot = -12.4860834812982 | etot = -8.53011311293247 +498000 ekin = 1.73079985976382 | erot = 2.22455469203371 | epot = -12.4854676647411 | etot = -8.53011311294352 +499000 ekin = 1.79938231063312 | erot = 2.13975923972669 | epot = -12.4692546631917 | etot = -8.53011311283187 +500000 ekin = 1.86459078890622 | erot = 2.04085817004223 | epot = -12.4355620715728 | etot = -8.53011311262434 +501000 ekin = 1.92273434830708 | erot = 1.93494769033077 | epot = -12.3877951508818 | etot = -8.53011311224398 +502000 ekin = 1.97166638935067 | erot = 1.83018302876625 | epot = -12.3319625299275 | etot = -8.53011311181053 +503000 ekin = 2.01030983363916 | erot = 1.73409537515224 | epot = -12.2745183201332 | etot = -8.53011311134178 +504000 ekin = 2.03852387656583 | erot = 1.65386645969169 | epot = -12.2225034472042 | etot = -8.53011311094666 +505000 ekin = 2.05672143890249 | erot = 1.5951695431987 | epot = -12.182004092794 | etot = -8.53011311069283 +506000 ekin = 2.06541322369564 | erot = 1.56133329124062 | epot = -12.1568596255599 | etot = -8.53011311062362 +507000 ekin = 2.06489683747097 | erot = 1.55298683202232 | epot = -12.1479967802499 | etot = -8.53011311075663 +508000 ekin = 2.05510409508288 | erot = 1.56796083678997 | epot = -12.1531780429542 | etot = -8.53011311108135 +509000 ekin = 2.03562755335735 | erot = 1.6014641311663 | epot = -12.1672047960773 | etot = -8.53011311155361 +510000 ekin = 2.0059290836208 | erot = 1.64659845424943 | epot = -12.1826406499626 | etot = -8.53011311209234 +511000 ekin = 1.9656968001201 | erot = 1.69527026509278 | epot = -12.1910801777999 | etot = -8.53011311258698 +512000 ekin = 1.91525552531113 | erot = 1.73945419950567 | epot = -12.1848228377404 | etot = -8.53011311292356 +513000 ekin = 1.85587746893783 | erot = 1.77257277562009 | epot = -12.1585633575815 | etot = -8.53011311302363 +514000 ekin = 1.78983987134752 | erot = 1.79060149181183 | epot = -12.1105544760337 | etot = -8.53011311287438 +515000 ekin = 1.72017129591416 | erot = 1.7925412010645 | epot = -12.0428256095076 | etot = -8.53011311252899 +516000 ekin = 1.65040042950193 | erot = 1.78043480915809 | epot = -11.9609483505948 | etot = -8.53011311193474 +517000 ekin = 1.58404068014581 | erot = 1.75852731252286 | epot = -11.8726811041263 | etot = -8.5301131114576 +518000 ekin = 1.52414481737364 | erot = 1.73170053428691 | epot = -11.7859584626124 | etot = -8.53011311095184 +519000 ekin = 1.47366796925332 | erot = 1.70507688462324 | epot = -11.7088579644956 | etot = -8.53011311061909 +520000 ekin = 1.4336537817973 | erot = 1.68280907302141 | epot = -11.646575965153 | etot = -8.53011311033426 +521000 ekin = 1.40489785043721 | erot = 1.66827026613384 | epot = -11.6032812266553 | etot = -8.53011311008428 +522000 ekin = 1.38811259815573 | erot = 1.66372628764844 | epot = -11.5819519960241 | etot = -8.53011311021994 +523000 ekin = 1.38336778490129 | erot = 1.66945534863268 | epot = -11.58293624363 | etot = -8.53011311009606 +524000 ekin = 1.3913126502459 | erot = 1.68543796397887 | epot = -11.6068637243454 | etot = -8.53011311012059 +525000 ekin = 1.41205700478391 | erot = 1.71025646512276 | epot = -11.6524265802486 | etot = -8.53011311034194 +526000 ekin = 1.44455820368128 | erot = 1.7408487288601 | epot = -11.7155200433033 | etot = -8.5301131107619 +527000 ekin = 1.48642955052829 | erot = 1.77280714509435 | epot = -11.7893498069414 | etot = -8.53011311131872 +528000 ekin = 1.53418163870907 | erot = 1.80110112523955 | epot = -11.8653958758444 | etot = -8.53011311189574 +529000 ekin = 1.58386362601825 | erot = 1.82112172078186 | epot = -11.9350984591552 | etot = -8.53011311235511 +530000 ekin = 1.63189696415521 | erot = 1.82978202390416 | epot = -11.9917921006438 | etot = -8.53011311258448 +531000 ekin = 1.67581590193207 | erot = 1.82633306141048 | epot = -12.0322620756507 | etot = -8.5301131123082 +532000 ekin = 1.7158553823674 | erot = 1.81520910325175 | epot = -12.0611775977952 | etot = -8.53011311217609 +533000 ekin = 1.75284097660823 | erot = 1.80146596914443 | epot = -12.0844200576741 | etot = -8.53011311192148 +534000 ekin = 1.78745390743537 | erot = 1.78869315999008 | epot = -12.1062601790962 | etot = -8.53011311167072 +535000 ekin = 1.8206503812731 | erot = 1.780275917528 | epot = -12.1310394103256 | etot = -8.53011311152449 +536000 ekin = 1.85299611868859 | erot = 1.77858522848976 | epot = -12.1616944587211 | etot = -8.53011311154276 +537000 ekin = 1.88407496145215 | erot = 1.78428087125629 | epot = -12.1984689444103 | etot = -8.53011311170191 +538000 ekin = 1.91279454454533 | erot = 1.79686892929592 | epot = -12.2397765856266 | etot = -8.53011311178537 +539000 ekin = 1.93839394839969 | erot = 1.81622314390843 | epot = -12.2847302042266 | etot = -8.53011311191852 +540000 ekin = 1.95998962534144 | erot = 1.84168603209833 | epot = -12.3317887694832 | etot = -8.53011311204347 +541000 ekin = 1.97685104517888 | erot = 1.87234426277005 | epot = -12.3793084201202 | etot = -8.53011311217123 +542000 ekin = 1.98798216003479 | erot = 1.90711972835206 | epot = -12.4252150005513 | etot = -8.53011311216449 +543000 ekin = 1.99396475052983 | erot = 1.945576946181 | epot = -12.4696548087713 | etot = -8.53011311206048 +544000 ekin = 1.99659195334791 | erot = 1.98768793524451 | epot = -12.5143930004874 | etot = -8.53011311189503 +545000 ekin = 1.99841939299606 | erot = 2.03351546468472 | epot = -12.5620479694138 | etot = -8.53011311173304 +546000 ekin = 2.00223379008667 | erot = 2.0827823942969 | epot = -12.6151292960316 | etot = -8.53011311164803 +547000 ekin = 2.01043375036019 | erot = 2.13441666463564 | epot = -12.674963526692 | etot = -8.53011311169613 +548000 ekin = 2.02454142532241 | erot = 2.18636947292415 | epot = -12.7410240101592 | etot = -8.53011311191265 +549000 ekin = 2.04472650265224 | erot = 2.23524716352228 | epot = -12.8100867784561 | etot = -8.53011311228159 +550000 ekin = 2.06971706084028 | erot = 2.27669143349774 | epot = -12.8765216070943 | etot = -8.53011311275624 +551000 ekin = 2.09694987343594 | erot = 2.30602592213473 | epot = -12.9330889088326 | etot = -8.53011311326193 +552000 ekin = 2.12288123765233 | erot = 2.31896388909698 | epot = -12.9719582404551 | etot = -8.53011311370584 +553000 ekin = 2.14351313995335 | erot = 2.31240753793649 | epot = -12.9860337918829 | etot = -8.53011311399303 +554000 ekin = 2.15523965907907 | erot = 2.28547313898653 | epot = -12.9708259121304 | etot = -8.53011311406476 +555000 ekin = 2.15534485410926 | erot = 2.23961985935181 | epot = -12.9250778273599 | etot = -8.53011311389882 +556000 ekin = 2.14242415869296 | erot = 2.17853141058428 | epot = -12.8510686828015 | etot = -8.53011311352426 +557000 ekin = 2.11652525560435 | erot = 2.1075590112211 | epot = -12.7541973798358 | etot = -8.5301131130104 +558000 ekin = 2.07899262360117 | erot = 2.03287016333855 | epot = -12.6419758993834 | etot = -8.53011311244369 +559000 ekin = 2.0320952570691 | erot = 1.96055588826784 | epot = -12.5227642572393 | etot = -8.53011311190237 +560000 ekin = 1.97856970493128 | erot = 1.89593544894334 | epot = -12.4046182653067 | etot = -8.5301131114321 +561000 ekin = 1.92120586059015 | erot = 1.84318662679526 | epot = -12.2945055984573 | etot = -8.53011311107193 +562000 ekin = 1.86248053377607 | erot = 1.8052511136239 | epot = -12.1978447582136 | etot = -8.53011311081363 +563000 ekin = 1.8044056602921 | erot = 1.78397358726299 | epot = -12.1184923582038 | etot = -8.53011311064866 +564000 ekin = 1.74859757239431 | erot = 1.78025486278411 | epot = -12.0589655457279 | etot = -8.53011311054952 +565000 ekin = 1.69697420506686 | erot = 1.79398971152769 | epot = -12.0210770271779 | etot = -8.53011311058339 +566000 ekin = 1.64969612949606 | erot = 1.82405026339996 | epot = -12.0038595036661 | etot = -8.53011311077008 +567000 ekin = 1.60592346389133 | erot = 1.86815174766649 | epot = -12.0041883226168 | etot = -8.53011311105901 +568000 ekin = 1.56447342355334 | erot = 1.9229510651846 | epot = -12.017537600017 | etot = -8.5301131112791 +569000 ekin = 1.5249189399058 | erot = 1.9848167243289 | epot = -12.0398487760181 | etot = -8.53011311178338 +570000 ekin = 1.48563885354617 | erot = 2.04789795967133 | epot = -12.0636499255003 | etot = -8.5301131122828 +571000 ekin = 1.44514780819869 | erot = 2.10567642130785 | epot = -12.0809373422384 | etot = -8.53011311273184 +572000 ekin = 1.40265340711305 | erot = 2.15189441844554 | epot = -12.0846609385934 | etot = -8.53011311303485 +573000 ekin = 1.35831475977169 | erot = 2.18135236040309 | epot = -12.0697802333439 | etot = -8.53011311316915 +574000 ekin = 1.31325665398762 | erot = 2.19054857027398 | epot = -12.033918337377 | etot = -8.53011311311536 +575000 ekin = 1.26941751353478 | erot = 2.17808969341531 | epot = -11.9776203199914 | etot = -8.53011311304127 +576000 ekin = 1.22896606046744 | erot = 2.14379444928284 | epot = -11.9028736225321 | etot = -8.53011311278182 +577000 ekin = 1.19393185424958 | erot = 2.08947552578937 | epot = -11.8135204923717 | etot = -8.53011311233275 +578000 ekin = 1.16652110218135 | erot = 2.01971345754357 | epot = -11.7163476715595 | etot = -8.53011311183457 +579000 ekin = 1.14855907858584 | erot = 1.94028096237537 | epot = -11.6189531523163 | etot = -8.53011311135512 +580000 ekin = 1.14121418715426 | erot = 1.85735567591632 | epot = -11.5286829740285 | etot = -8.53011311095796 +581000 ekin = 1.14478819464611 | erot = 1.7767355740351 | epot = -11.4516368793735 | etot = -8.53011311069233 +582000 ekin = 1.15860725310189 | erot = 1.70317164276779 | epot = -11.391892006456 | etot = -8.53011311058632 +583000 ekin = 1.18104542316811 | erot = 1.63989823949237 | epot = -11.3510567733034 | etot = -8.53011311064297 +584000 ekin = 1.20969611011887 | erot = 1.58840206182665 | epot = -11.3282112827866 | etot = -8.53011311084111 +585000 ekin = 1.24168069892305 | erot = 1.54843600705948 | epot = -11.3202298171212 | etot = -8.53011311113868 +586000 ekin = 1.2740546840078 | erot = 1.51825728966861 | epot = -11.3224250851562 | etot = -8.53011311147982 +587000 ekin = 1.30424737194179 | erot = 1.49504623591216 | epot = -11.3294067196582 | etot = -8.53011311180426 +588000 ekin = 1.33045790147862 | erot = 1.47543949669554 | epot = -11.336010510232 | etot = -8.53011311205788 +589000 ekin = 1.35193228855922 | erot = 1.45609131903564 | epot = -11.3381367197977 | etot = -8.53011311220281 +590000 ekin = 1.3690637353216 | erot = 1.43416814795309 | epot = -11.3333449954988 | etot = -8.53011311222415 +591000 ekin = 1.38329049901086 | erot = 1.40769463798183 | epot = -11.3210982491251 | etot = -8.53011311213237 +592000 ekin = 1.39680526625229 | erot = 1.37570509646357 | epot = -11.3026234746754 | etot = -8.5301131119595 +593000 ekin = 1.41212834900077 | erot = 1.33820418780231 | epot = -11.2804456485532 | etot = -8.53011311175016 +594000 ekin = 1.43162615781853 | erot = 1.295986417953 | epot = -11.2577256873211 | etot = -8.53011311154953 +595000 ekin = 1.45706677221744 | erot = 1.250391132337 | epot = -11.2375710159481 | etot = -8.53011311139362 +596000 ekin = 1.48935058064689 | erot = 1.20330184638379 | epot = -11.222765538265 | etot = -8.53011311123432 +597000 ekin = 1.52837107420579 | erot = 1.15683058607483 | epot = -11.2153147714789 | etot = -8.53011311119825 +598000 ekin = 1.57294993725724 | erot = 1.11287817711154 | epot = -11.2159412255862 | etot = -8.53011311121744 +599000 ekin = 1.62105272044028 | erot = 1.07333264838417 | epot = -11.2244984800962 | etot = -8.5301131112717 +600000 ekin = 1.67007785978927 | erot = 1.04007259181371 | epot = -11.2402635629414 | etot = -8.53011311133838 +601000 ekin = 1.71718069772665 | erot = 1.01497757077084 | epot = -11.2622713798937 | etot = -8.53011311139617 +602000 ekin = 1.75956754279021 | erot = 0.999928377461801 | epot = -11.2896090316898 | etot = -8.53011311143777 +603000 ekin = 1.79477210700253 | erot = 0.996719273887856 | epot = -11.3216044923427 | etot = -8.53011311145232 +604000 ekin = 1.82082157915211 | erot = 1.00697983034402 | epot = -11.3579145210094 | etot = -8.53011311151329 +605000 ekin = 1.83582223390645 | erot = 1.03147611611005 | epot = -11.3974114615043 | etot = -8.53011311148779 +606000 ekin = 1.8387140851627 | erot = 1.07115549980537 | epot = -11.4399826962261 | etot = -8.53011311125804 +607000 ekin = 1.83011347633669 | erot = 1.1264712109122 | epot = -11.4866977985761 | etot = -8.53011311132725 +608000 ekin = 1.8102394194917 | erot = 1.19707781561461 | epot = -11.537430346509 | etot = -8.53011311140273 +609000 ekin = 1.77867265022502 | erot = 1.28228554239947 | epot = -11.5910713041089 | etot = -8.53011311148444 +610000 ekin = 1.73547793526514 | erot = 1.38091511477527 | epot = -11.6465061616037 | etot = -8.53011311156333 +611000 ekin = 1.68128247270891 | erot = 1.49134780299442 | epot = -11.7027433873263 | etot = -8.53011311162298 +612000 ekin = 1.61741095621708 | erot = 1.6116145640346 | epot = -11.7591386318972 | etot = -8.53011311164548 +613000 ekin = 1.54603198036209 | erot = 1.73948721912068 | epot = -11.8156323111033 | etot = -8.53011311162058 +614000 ekin = 1.47024512206905 | erot = 1.87249022213823 | epot = -11.8728484558906 | etot = -8.53011311168336 +615000 ekin = 1.39417329366749 | erot = 2.00621352658744 | epot = -11.9304999319624 | etot = -8.53011311170745 +616000 ekin = 1.32190082987795 | erot = 2.13583847737815 | epot = -11.9878524190141 | etot = -8.53011311175805 +617000 ekin = 1.25724259788341 | erot = 2.25683214183279 | epot = -12.044187851591 | etot = -8.53011311187476 +618000 ekin = 1.20346368463748 | erot = 2.36421640891362 | epot = -12.0977932056388 | etot = -8.53011311208765 +619000 ekin = 1.1627837357839 | erot = 2.45267600796726 | epot = -12.1455728561444 | etot = -8.53011311239321 +620000 ekin = 1.13605929310698 | erot = 2.51695592467634 | epot = -12.1831283305324 | etot = -8.53011311274907 +621000 ekin = 1.12273498783652 | erot = 2.5525832487945 | epot = -12.2054313497004 | etot = -8.53011311306935 +622000 ekin = 1.12111468633955 | erot = 2.55686207164847 | epot = -12.2080898712351 | etot = -8.53011311324703 +623000 ekin = 1.12887388452668 | erot = 2.52989511158575 | epot = -12.1888821093023 | etot = -8.53011311318982 +624000 ekin = 1.14366711341982 | erot = 2.47526890170086 | epot = -12.1490491279779 | etot = -8.53011311285719 +625000 ekin = 1.16365333268032 | erot = 2.40007033438084 | epot = -12.0938367793385 | etot = -8.53011311227731 +626000 ekin = 1.1877796889279 | erot = 2.31409540899866 | epot = -12.0319882094815 | etot = -8.53011311155492 +627000 ekin = 1.21575247625636 | erot = 2.22841508882912 | epot = -11.974280675903 | etot = -8.53011311081753 +628000 ekin = 1.24777701345755 | erot = 2.15375689269322 | epot = -11.9316470163397 | etot = -8.53011311018898 +629000 ekin = 1.28416743273269 | erot = 2.0990785591541 | epot = -11.9133591016497 | etot = -8.53011310976295 +630000 ekin = 1.3249536049168 | erot = 2.07058701615878 | epot = -11.9256537306725 | etot = -8.53011310959688 +631000 ekin = 1.36955506517704 | erot = 2.07123416093218 | epot = -11.970902335822 | etot = -8.53011310971283 +632000 ekin = 1.41660411980783 | erot = 2.10067869858403 | epot = -12.0473959281541 | etot = -8.53011310976226 +633000 ekin = 1.46471660335937 | erot = 2.15728920673495 | epot = -12.1521189203372 | etot = -8.53011311024285 +634000 ekin = 1.5116423330738 | erot = 2.23677755842588 | epot = -12.2785330023927 | etot = -8.53011311089301 +635000 ekin = 1.55431486763673 | erot = 2.33246650108445 | epot = -12.4168944816116 | etot = -8.5301131128904 +636000 ekin = 1.58749795609299 | erot = 2.43289415005748 | epot = -12.5505052200571 | etot = -8.53011311390666 +637000 ekin = 1.60559044461902 | erot = 2.52510908162173 | epot = -12.6608126409174 | etot = -8.53011311467662 +638000 ekin = 1.60593314361717 | erot = 2.60108258773675 | epot = -12.7371288464172 | etot = -8.53011311506329 +639000 ekin = 1.58800768940635 | erot = 2.65612694656144 | epot = -12.7742477510045 | etot = -8.53011311503675 +640000 ekin = 1.55357432529172 | erot = 2.68914087075659 | epot = -12.7728283107672 | etot = -8.53011311471885 +641000 ekin = 1.50594258808403 | erot = 2.70186118673875 | epot = -12.7379168890284 | etot = -8.53011311420558 +642000 ekin = 1.44931462465822 | erot = 2.69765625484959 | epot = -12.6770839931722 | etot = -8.53011311366437 +643000 ekin = 1.38808387569846 | erot = 2.68019687245753 | epot = -12.5983938613571 | etot = -8.53011311320107 +644000 ekin = 1.32616709544766 | erot = 2.65251028990018 | epot = -12.5087904982142 | etot = -8.53011311286636 +645000 ekin = 1.26675082971288 | erot = 2.61647581101856 | epot = -12.4133397533931 | etot = -8.53011311266169 +646000 ekin = 1.21233854698239 | erot = 2.57274112824624 | epot = -12.3151927877793 | etot = -8.53011311255063 +647000 ekin = 1.16530705824513 | erot = 2.5217462541534 | epot = -12.2171664245162 | etot = -8.53011311211771 +648000 ekin = 1.12796239477798 | erot = 2.46431327603398 | epot = -12.122388782996 | etot = -8.53011311218402 +649000 ekin = 1.10135546654543 | erot = 2.39865320679758 | epot = -12.0301217854793 | etot = -8.53011311213631 +650000 ekin = 1.08691260033709 | erot = 2.32393477717278 | epot = -11.9409604894842 | etot = -8.53011311197434 +651000 ekin = 1.08628079617831 | erot = 2.24073961887863 | epot = -11.8571335268109 | etot = -8.53011311175398 +652000 ekin = 1.10075131990634 | erot = 2.15085977532613 | epot = -11.7817242067922 | etot = -8.53011311155974 +653000 ekin = 1.13059734565321 | erot = 2.05677047633761 | epot = -11.7174809334498 | etot = -8.53011311145893 +654000 ekin = 1.17466906494936 | erot = 1.96105944317186 | epot = -11.6658416195893 | etot = -8.53011311146811 +655000 ekin = 1.23047347721873 | erot = 1.86606271801435 | epot = -11.6266493067841 | etot = -8.53011311155106 +656000 ekin = 1.29470000779083 | erot = 1.77378178161793 | epot = -11.5985949010557 | etot = -8.53011311164694 +657000 ekin = 1.36393161431824 | erot = 1.68598333612987 | epot = -11.5800280621529 | etot = -8.53011311170483 +658000 ekin = 1.46427470176043 | erot = 1.51772157409014 | epot = -11.5121093881302 | etot = -8.53011311227959 +659000 ekin = 1.64802750939022 | erot = 1.39327336689376 | epot = -11.5714140171067 | etot = -8.53011314082273 +660000 ekin = 1.73185850257778 | erot = 1.3295411594665 | epot = -11.5915127822407 | etot = -8.53011312019639 +661000 ekin = 1.80627684680885 | erot = 1.27623279768931 | epot = -11.6126227646866 | etot = -8.53011312018847 +662000 ekin = 1.87475382732446 | erot = 1.23350073992408 | epot = -11.6383676874432 | etot = -8.53011312019471 +663000 ekin = 1.93633534016178 | erot = 1.20171441189947 | epot = -11.6681628722886 | etot = -8.53011312022732 +664000 ekin = 1.99014964301494 | erot = 1.18083533498295 | epot = -11.7010980982892 | etot = -8.53011312029132 +665000 ekin = 2.03529479420636 | erot = 1.17046521671664 | epot = -11.735873131308 | etot = -8.53011312038497 +666000 ekin = 2.07079068067167 | erot = 1.16992318050101 | epot = -11.7708269816743 | etot = -8.5301131205016 +667000 ekin = 2.09559163008676 | erot = 1.17833553455765 | epot = -11.8040402852757 | etot = -8.53011312063128 +668000 ekin = 2.10864748671423 | erot = 1.19472204260171 | epot = -11.8334826500796 | etot = -8.53011312076368 +669000 ekin = 2.10899520333026 | erot = 1.21806343010007 | epot = -11.8571717543206 | etot = -8.53011312089023 +670000 ekin = 2.09586141354525 | erot = 1.24733872817407 | epot = -11.8733132627235 | etot = -8.53011312100421 +671000 ekin = 2.068762787098 | erot = 1.28153124625685 | epot = -11.8804071544553 | etot = -8.5301131211004 +672000 ekin = 2.02760595017448 | erot = 1.31961745604762 | epot = -11.8773365273931 | etot = -8.53011312117098 +673000 ekin = 1.97280574595705 | erot = 1.36056605412237 | epot = -11.8634849212816 | etot = -8.53011312120221 +674000 ekin = 1.90544539354424 | erot = 1.40337348376535 | epot = -11.8389319984827 | etot = -8.53011312117309 +675000 ekin = 1.82748035868504 | erot = 1.44714139190344 | epot = -11.8047348716492 | etot = -8.53011312106071 +676000 ekin = 1.74193854032682 | erot = 1.49116973847738 | epot = -11.7632213996555 | etot = -8.53011312085132 +677000 ekin = 1.65301515488034 | erot = 1.53501856941755 | epot = -11.7181468448497 | etot = -8.53011312055176 +678000 ekin = 1.56597364723852 | erot = 1.57850581645581 | epot = -11.6745925833963 | etot = -8.53011311970194 +679000 ekin = 1.48964066739842 | erot = 1.62216732403127 | epot = -11.6419211112302 | etot = -8.53011311980047 +680000 ekin = 1.41474111992769 | erot = 1.66316827970068 | epot = -11.608022522731 | etot = -8.53011312310264 +681000 ekin = 1.3875618080501 | erot = 1.70006441987859 | epot = -11.6177393496769 | etot = -8.5301131217482 +682000 ekin = 1.41176839058057 | erot = 1.74149456084064 | epot = -11.6833760730977 | etot = -8.53011312167646 +683000 ekin = 1.4347859017671 | erot = 1.78362921084864 | epot = -11.74852823407 | etot = -8.53011312145429 +684000 ekin = 1.47724360907987 | erot = 1.82441599450683 | epot = -11.8317727257632 | etot = -8.53011312217646 +685000 ekin = 1.53305607829933 | erot = 1.86370343685203 | epot = -11.9268726374703 | etot = -8.53011312231898 +686000 ekin = 1.5999920369516 | erot = 1.90117320867556 | epot = -12.0312783681521 | etot = -8.53011312252495 +687000 ekin = 1.67585532676896 | erot = 1.93616514336694 | epot = -12.1421335928676 | etot = -8.5301131227317 +688000 ekin = 1.75824359228939 | erot = 1.96747116978299 | epot = -12.2558278850929 | etot = -8.53011312302057 +689000 ekin = 1.84428806109397 | erot = 1.99331990889021 | epot = -12.3677210933648 | etot = -8.53011312338067 +690000 ekin = 1.93038830487381 | erot = 2.01163201954795 | epot = -12.4721334481824 | etot = -8.53011312376062 +691000 ekin = 2.0124388124024 | erot = 2.02053622466786 | epot = -12.563088161158 | etot = -8.53011312408775 +692000 ekin = 2.08628029307014 | erot = 2.01896054467736 | epot = -12.6353539620466 | etot = -8.53011312429905 +693000 ekin = 2.14819565616757 | erot = 2.00704872931776 | epot = -12.6853575098526 | etot = -8.53011312436728 +694000 ekin = 2.19527915053926 | erot = 1.98620471483403 | epot = -12.7115969896827 | etot = -8.53011312430943 +695000 ekin = 2.22558662019519 | erot = 1.95872876712409 | epot = -12.7144285114953 | etot = -8.530113124176 +696000 ekin = 2.23807939046259 | erot = 1.92719459917365 | epot = -12.6953871136599 | etot = -8.53011312402367 +697000 ekin = 2.23245491258998 | erot = 1.89382427549971 | epot = -12.6563923119818 | etot = -8.5301131238921 +698000 ekin = 2.20898166045956 | erot = 1.86009447102955 | epot = -12.5991892552733 | etot = -8.53011312378417 +699000 ekin = 2.16842192915358 | erot = 1.82670876840176 | epot = -12.5252438212486 | etot = -8.53011312369329 +700000 ekin = 2.11206718079843 | erot = 1.79377149364874 | epot = -12.4359517980247 | etot = -8.53011312357757 +701000 ekin = 2.04183510230187 | erot = 1.76109647800014 | epot = -12.3330447037309 | etot = -8.53011312342893 +702000 ekin = 1.9603063691051 | erot = 1.72840134027956 | epot = -12.2188208326314 | etot = -8.53011312324677 +703000 ekin = 1.87071986578067 | erot = 1.69529695521636 | epot = -12.0961299440382 | etot = -8.53011312304119 +704000 ekin = 1.77689930890354 | erot = 1.6611057765389 | epot = -11.9681182082896 | etot = -8.53011312284715 +705000 ekin = 1.68305722563765 | erot = 1.62461573119795 | epot = -11.8377860795182 | etot = -8.53011312268258 +706000 ekin = 1.59370733728767 | erot = 1.58419230640585 | epot = -11.7080127662152 | etot = -8.53011312252172 +707000 ekin = 1.51408760177217 | erot = 1.53852435757229 | epot = -11.5827250817791 | etot = -8.53011312243462 +708000 ekin = 1.44811612149855 | erot = 1.48556130217597 | epot = -11.4637905459337 | etot = -8.53011312225917 +709000 ekin = 1.39918507090357 | erot = 1.42450216552995 | epot = -11.3538003584163 | etot = -8.53011312198281 +710000 ekin = 1.37013904497866 | erot = 1.35650265895892 | epot = -11.2567548255768 | etot = -8.53011312163919 +711000 ekin = 1.36293784710523 | erot = 1.28452294871087 | epot = -11.177573917118 | etot = -8.53011312130192 +712000 ekin = 1.37810571334542 | erot = 1.21275926767383 | epot = -11.1209781019579 | etot = -8.53011312093868 +713000 ekin = 1.41539111506379 | erot = 1.1462528512795 | epot = -11.0917570870382 | etot = -8.53011312069488 +714000 ekin = 1.47330237310361 | erot = 1.09011154668932 | epot = -11.0935270405084 | etot = -8.53011312071543 +715000 ekin = 1.54871417396785 | erot = 1.04700633005665 | epot = -11.1258336248984 | etot = -8.53011312087386 +716000 ekin = 1.63763638283809 | erot = 1.01816315230752 | epot = -11.1859126562794 | etot = -8.53011312113384 +717000 ekin = 1.73566547228712 | erot = 1.00365944746308 | epot = -11.2694380412112 | etot = -8.53011312146104 +718000 ekin = 1.83830978287828 | erot = 1.00261452540746 | epot = -11.3710374301145 | etot = -8.53011312182876 +719000 ekin = 1.94121801685678 | erot = 1.01337618099033 | epot = -11.4847073200663 | etot = -8.53011312221914 +720000 ekin = 2.04031989970054 | erot = 1.0336756329226 | epot = -11.6041086552424 | etot = -8.5301131226193 +721000 ekin = 2.13191426653948 | erot = 1.06076519451606 | epot = -11.7227925840712 | etot = -8.53011312301563 +722000 ekin = 2.21272563482337 | erot = 1.09108188128853 | epot = -11.8339206397588 | etot = -8.53011312364686 +723000 ekin = 2.27980497539282 | erot = 1.1198830983019 | epot = -11.929801197718 | etot = -8.53011312402331 +724000 ekin = 2.33074458889845 | erot = 1.14401404987369 | epot = -12.0048717630048 | etot = -8.53011312423261 +725000 ekin = 2.36404026188179 | erot = 1.16137515755472 | epot = -12.0555285437419 | etot = -8.53011312430541 +726000 ekin = 2.37921817082242 | erot = 1.17112079793551 | epot = -12.0804520929896 | etot = -8.53011312423162 +727000 ekin = 2.37683377543408 | erot = 1.17363131590977 | epot = -12.0805782153631 | etot = -8.53011312401923 +728000 ekin = 2.35838505905363 | erot = 1.17045679634039 | epot = -12.0589549790964 | etot = -8.53011312370242 +729000 ekin = 2.3261061343185 | erot = 1.16404528412633 | epot = -12.0202645417651 | etot = -8.53011312332028 +730000 ekin = 2.28270056427543 | erot = 1.15738479164455 | epot = -11.9701984788421 | etot = -8.53011312292208 +731000 ekin = 2.23120367718931 | erot = 1.15355872123357 | epot = -11.9148755209223 | etot = -8.53011312249944 +732000 ekin = 2.17470227949417 | erot = 1.15522777871211 | epot = -11.8600431804118 | etot = -8.53011312220553 +733000 ekin = 2.11571523134037 | erot = 1.16431239937572 | epot = -11.8101407526813 | etot = -8.53011312196517 +734000 ekin = 2.05656428236166 | erot = 1.18217764585344 | epot = -11.7688550500047 | etot = -8.53011312178957 +735000 ekin = 1.99938712968247 | erot = 1.20940907181726 | epot = -11.7389093231742 | etot = -8.53011312167449 +736000 ekin = 1.94615450234839 | erot = 1.24582378057203 | epot = -11.7220914045337 | etot = -8.53011312161325 +737000 ekin = 1.89868408609312 | erot = 1.2905472824522 | epot = -11.7193444901454 | etot = -8.53011312160005 +738000 ekin = 1.8586330040137 | erot = 1.3421107223096 | epot = -11.7308568479547 | etot = -8.53011312163138 +739000 ekin = 1.82745784098469 | erot = 1.39854613747351 | epot = -11.7561171001662 | etot = -8.53011312170797 +740000 ekin = 1.80633906931732 | erot = 1.45733644211442 | epot = -11.7937886333266 | etot = -8.53011312189481 +741000 ekin = 1.79607780004651 | erot = 1.51536575546308 | epot = -11.8415566775877 | etot = -8.53011312207814 +742000 ekin = 1.79696493223211 | erot = 1.56951628226472 | epot = -11.8965943368768 | etot = -8.53011312237996 +743000 ekin = 1.80846594325561 | erot = 1.6163304464024 | epot = -11.9549095123419 | etot = -8.53011312268386 +744000 ekin = 1.82931777589884 | erot = 1.65249323454789 | epot = -12.0119241334618 | etot = -8.53011312301508 +745000 ekin = 1.85761408802979 | erot = 1.67511504714017 | epot = -12.0628422585089 | etot = -8.53011312333896 +746000 ekin = 1.89090050882387 | erot = 1.68206656301284 | epot = -12.1030801954477 | etot = -8.530113123611 +747000 ekin = 1.92640401789238 | erot = 1.67240004233478 | epot = -12.1289171840141 | etot = -8.53011312378691 +748000 ekin = 1.96133145904701 | erot = 1.64668719346329 | epot = -12.1381317763454 | etot = -8.5301131238351 +749000 ekin = 1.9931847828739 | erot = 1.60714989956533 | epot = -12.1304478061854 | etot = -8.53011312374616 +750000 ekin = 2.0200355789032 | erot = 1.55750382538372 | epot = -12.107652527823 | etot = -8.53011312353607 +751000 ekin = 2.04071538033916 | erot = 1.50252212963145 | epot = -12.0733506332106 | etot = -8.53011312324001 +752000 ekin = 2.05490285137441 | erot = 1.4474147433058 | epot = -12.0324307175831 | etot = -8.53011312290288 +753000 ekin = 2.06311311777681 | erot = 1.39717761208881 | epot = -11.9904038524287 | etot = -8.53011312256307 +754000 ekin = 2.06660147050372 | erot = 1.35603065032696 | epot = -11.9527452431002 | etot = -8.5301131222695 +755000 ekin = 2.06719659825846 | erot = 1.32693138051867 | epot = -11.9242411008192 | etot = -8.53011312204203 +756000 ekin = 2.0671036998156 | erot = 1.3113988140042 | epot = -11.9086156357185 | etot = -8.53011312189868 +757000 ekin = 2.06866724415208 | erot = 1.3094625281623 | epot = -11.9082428938087 | etot = -8.53011312149428 +758000 ekin = 2.07499396292543 | erot = 1.32035089931502 | epot = -11.925457983815 | etot = -8.5301131215746 +759000 ekin = 2.08841045515532 | erot = 1.34191093708327 | epot = -11.96043451401 | etot = -8.53011312177144 +760000 ekin = 2.10963645109489 | erot = 1.37032699691538 | epot = -12.0100765700779 | etot = -8.53011312206764 +761000 ekin = 2.13857799102783 | erot = 1.40109303382923 | epot = -12.0697841472857 | etot = -8.53011312242866 +762000 ekin = 2.17432662718611 | erot = 1.42956057102255 | epot = -12.1340003210162 | etot = -8.53011312280759 +763000 ekin = 2.2153033445177 | erot = 1.45159579145362 | epot = -12.1970122591095 | etot = -8.53011312313819 +764000 ekin = 2.25988007753059 | erot = 1.46444731772141 | epot = -12.2544405178094 | etot = -8.53011312255735 +765000 ekin = 2.30943589560724 | erot = 1.46853530580971 | epot = -12.3080843239992 | etot = -8.5301131225823 +766000 ekin = 2.36332281187347 | erot = 1.46534946813803 | epot = -12.3587854024957 | etot = -8.53011312248424 +767000 ekin = 2.42035196934608 | erot = 1.45783003509466 | epot = -12.4082951267389 | etot = -8.53011312229817 +768000 ekin = 2.47581566548054 | erot = 1.44854904096221 | epot = -12.4544778288911 | etot = -8.5301131224483 +769000 ekin = 2.5236329914572 | erot = 1.44004118153085 | epot = -12.4937872952374 | etot = -8.53011312224932 +770000 ekin = 2.56270533135524 | erot = 1.43704014071487 | epot = -12.5298585941748 | etot = -8.5301131221047 +771000 ekin = 2.59209730116264 | erot = 1.44343459837348 | epot = -12.5656450216346 | etot = -8.53011312209843 +772000 ekin = 2.61072906203368 | erot = 1.46130008818214 | epot = -12.6021422725227 | etot = -8.53011312230689 +773000 ekin = 2.61709469190311 | erot = 1.49008956149496 | epot = -12.6372973761744 | etot = -8.53011312277635 +774000 ekin = 2.6090964566865 | erot = 1.5261853113214 | epot = -12.6653948914977 | etot = -8.53011312348982 +775000 ekin = 2.58418075699894 | erot = 1.56310881844526 | epot = -12.6774026997542 | etot = -8.53011312430998 +776000 ekin = 2.54009174823719 | erot = 1.59267184116488 | epot = -12.6628767144435 | etot = -8.53011312504144 +777000 ekin = 2.47580451030859 | erot = 1.60710708459036 | epot = -12.6130247202843 | etot = -8.53011312538531 +778000 ekin = 2.39287500139183 | erot = 1.60165568863609 | epot = -12.5246438151509 | etot = -8.53011312512302 +779000 ekin = 2.29635110870132 | erot = 1.57655114307824 | epot = -12.4030153760378 | etot = -8.53011312425821 +780000 ekin = 2.19432865476922 | erot = 1.53718068405292 | epot = -12.2616224618999 | etot = -8.5301131230778 +781000 ekin = 2.09599445127249 | erot = 1.49202506838098 | epot = -12.1181326417003 | etot = -8.53011312204685 +782000 ekin = 2.01067959044775 | erot = 1.44954049914492 | epot = -11.9903332112136 | etot = -8.53011312162094 +783000 ekin = 1.94134953218635 | erot = 1.4142221223979 | epot = -11.8856847763454 | etot = -8.53011312176118 +784000 ekin = 1.88557673990069 | erot = 1.38612068275655 | epot = -11.8018105449661 | etot = -8.53011312230882 +785000 ekin = 1.8382125158826 | erot = 1.36190678416234 | epot = -11.7302324230318 | etot = -8.53011312298688 +786000 ekin = 1.79361791903349 | erot = 1.33665294680265 | epot = -11.6603839893739 | etot = -8.53011312353779 +787000 ekin = 1.74765651997725 | erot = 1.30572681397029 | epot = -11.5834964577365 | etot = -8.53011312378899 +788000 ekin = 1.69893980453935 | erot = 1.26627175391768 | epot = -11.4953246821149 | etot = -8.53011312365785 +789000 ekin = 1.64926102871369 | erot = 1.21811104686223 | epot = -11.3974851988071 | etot = -8.53011312323117 +790000 ekin = 1.60278391128869 | erot = 1.16409864378586 | epot = -11.2969956774873 | etot = -8.53011312241278 +791000 ekin = 1.56615980927194 | erot = 1.10959117745814 | epot = -11.2058641081802 | etot = -8.53011312145014 +792000 ekin = 1.54703734324897 | erot = 1.06142547772204 | epot = -11.1385759415279 | etot = -8.53011312055688 +793000 ekin = 1.55198521112706 | erot = 1.02650367069295 | epot = -11.1086020017646 | etot = -8.53011311994463 +794000 ekin = 1.58477896414495 | erot = 1.01030347984837 | epot = -11.1251955637503 | etot = -8.53011311975694 +795000 ekin = 1.64530503793607 | erot = 1.0157995055352 | epot = -11.1912176634937 | etot = -8.5301131200224 +796000 ekin = 1.72945610306449 | erot = 1.04308507626302 | epot = -11.3026542999848 | etot = -8.5301131206573 +797000 ekin = 1.83001099514718 | erot = 1.08968689108651 | epot = -11.4498110077441 | etot = -8.53011312151045 +798000 ekin = 1.93812374531269 | erot = 1.15131252104657 | epot = -11.6195493887796 | etot = -8.53011312242032 +799000 ekin = 2.04497054169321 | erot = 1.22278827268487 | epot = -11.7978719376079 | etot = -8.53011312322978 +800000 ekin = 2.14336798474912 | erot = 1.29926771175094 | epot = -11.9727488204676 | etot = -8.53011312396754 +801000 ekin = 2.22727301807807 | erot = 1.3753304782639 | epot = -12.132716620907 | etot = -8.53011312456501 +802000 ekin = 2.29233025372734 | erot = 1.44569167636572 | epot = -12.2681350550915 | etot = -8.5301131249984 +803000 ekin = 2.33601370069085 | erot = 1.50574813524509 | epot = -12.3718749611944 | etot = -8.53011312525848 +804000 ekin = 2.35746789192217 | erot = 1.55190067907921 | epot = -12.4394816963513 | etot = -8.53011312534996 +805000 ekin = 2.35725821081217 | erot = 1.58176758445585 | epot = -12.4691389205546 | etot = -8.53011312528653 +806000 ekin = 2.33708958181609 | erot = 1.59429980420554 | epot = -12.4615025111052 | etot = -8.53011312508358 +807000 ekin = 2.29933748330709 | erot = 1.58976408842292 | epot = -12.419214696614 | etot = -8.53011312488397 +808000 ekin = 2.24664197364469 | erot = 1.56989950315772 | epot = -12.3466546012196 | etot = -8.53011312441723 +809000 ekin = 2.1825349798202 | erot = 1.53842514359652 | epot = -12.251073247252 | etot = -8.5301131238353 +810000 ekin = 2.11065804207626 | erot = 1.50058136870816 | epot = -12.1413525344378 | etot = -8.53011312365334 +811000 ekin = 2.03314489473095 | erot = 1.46124027742313 | epot = -12.0244982952517 | etot = -8.53011312309758 +812000 ekin = 1.95235452668761 | erot = 1.42640454804181 | epot = -11.9088721972944 | etot = -8.53011312256503 +813000 ekin = 1.87042476526586 | erot = 1.40255580938068 | epot = -11.8030936967653 | etot = -8.53011312211877 +814000 ekin = 1.78881788399123 | erot = 1.39558114783999 | epot = -11.7145121536357 | etot = -8.53011312180448 +815000 ekin = 1.70830262134368 | erot = 1.41006409307363 | epot = -11.6484798360531 | etot = -8.53011312163576 +816000 ekin = 1.62913132400075 | erot = 1.44882680729612 | epot = -11.6080712528942 | etot = -8.53011312159728 +817000 ekin = 1.55135581922303 | erot = 1.51275412295674 | epot = -11.5942230638405 | etot = -8.5301131216607 +818000 ekin = 1.47515646825021 | erot = 1.6008108113837 | epot = -11.6060804014367 | etot = -8.5301131218028 +819000 ekin = 1.4010559904149 | erot = 1.71014259913742 | epot = -11.641311711565 | etot = -8.53011312201267 +820000 ekin = 1.32995993550542 | erot = 1.83623765525366 | epot = -11.6963107130399 | etot = -8.53011312228078 +821000 ekin = 1.26306525352047 | erot = 1.97322574609999 | epot = -11.766404122207 | etot = -8.5301131225865 +822000 ekin = 1.20173310116911 | erot = 2.11438661281973 | epot = -11.8462328368839 | etot = -8.53011312289509 +823000 ekin = 1.14740078104335 | erot = 2.25282523513454 | epot = -11.9303391393447 | etot = -8.53011312316681 +824000 ekin = 1.10154739191156 | erot = 2.38216838200903 | epot = -12.013828897289 | etot = -8.53011312336843 +825000 ekin = 1.06568617705408 | erot = 2.49713206508732 | epot = -12.0929313656228 | etot = -8.53011312348143 +826000 ekin = 1.04135225335478 | erot = 2.59387442827314 | epot = -12.1653398051303 | etot = -8.53011312350241 +827000 ekin = 1.0300690753039 | erot = 2.67011598052409 | epot = -12.2302981792697 | etot = -8.53011312344172 +828000 ekin = 1.03328978432075 | erot = 2.72505389606421 | epot = -12.2884568037043 | etot = -8.53011312331935 +829000 ekin = 1.05231294056933 | erot = 2.75912544456951 | epot = -12.3415515083008 | etot = -8.53011312316197 +830000 ekin = 1.08816877276041 | erot = 2.7736892067289 | epot = -12.3919711024882 | etot = -8.53011312299886 +831000 ekin = 1.14147021989246 | erot = 2.77068822984812 | epot = -12.4422715726009 | etot = -8.53011312286037 +832000 ekin = 1.21222920790235 | erot = 2.75233425304545 | epot = -12.4946765837238 | etot = -8.53011312277601 +833000 ekin = 1.29965444893424 | erot = 2.72082561150635 | epot = -12.5505931832145 | etot = -8.53011312277386 +834000 ekin = 1.40196412281876 | erot = 2.67809188941165 | epot = -12.610169135109 | etot = -8.53011312287861 +835000 ekin = 1.51625524420434 | erot = 2.6255598705884 | epot = -12.6719282378992 | etot = -8.53011312310646 +836000 ekin = 1.63847039446473 | erot = 2.56396340709026 | epot = -12.7325469250142 | etot = -8.53011312345919 +837000 ekin = 1.76350003260508 | erot = 2.49326751329086 | epot = -12.7868806698075 | etot = -8.53011312391161 +838000 ekin = 1.88545581841659 | erot = 2.41282706135739 | epot = -12.8283960041697 | etot = -8.53011312439575 +839000 ekin = 1.99811239252423 | erot = 2.32192717675838 | epot = -12.8501526941075 | etot = -8.53011312482491 +840000 ekin = 2.09569613381754 | erot = 2.22044440711267 | epot = -12.8462536659934 | etot = -8.53011312506321 +841000 ekin = 2.17372526458142 | erot = 2.10989077519493 | epot = -12.8137291647737 | etot = -8.53011312499732 +842000 ekin = 2.22978701489745 | erot = 1.99424893653508 | epot = -12.7541490760042 | etot = -8.53011312457168 +843000 ekin = 2.26403143579391 | erot = 1.88022583110555 | epot = -12.674370390718 | etot = -8.53011312381855 +844000 ekin = 2.27916623050959 | erot = 1.77673401952997 | epot = -12.5860133728978 | etot = -8.5301131228582 +845000 ekin = 2.27988872464566 | erot = 1.69367250750107 | epot = -12.5036743540144 | etot = -8.5301131218677 +846000 ekin = 2.27183600928308 | erot = 1.64035007883682 | epot = -12.4422992091634 | etot = -8.53011312104352 +847000 ekin = 2.26027572817844 | erot = 1.6239672341206 | epot = -12.4143560828269 | etot = -8.53011312052791 +848000 ekin = 2.24926761303696 | erot = 1.64823314902357 | epot = -12.4276138824767 | etot = -8.53011312041621 +849000 ekin = 2.2409304996373 | erot = 1.7127191869587 | epot = -12.4837628073227 | etot = -8.53011312072673 +850000 ekin = 2.23528630972878 | erot = 1.81271493779141 | epot = -12.5781143689312 | etot = -8.53011312141102 +851000 ekin = 2.23059418781143 | erot = 1.93958610382867 | epot = -12.7002934140097 | etot = -8.53011312236962 +852000 ekin = 2.22400796081198 | erot = 2.08159933081266 | epot = -12.8357204149898 | etot = -8.53011312336517 +853000 ekin = 2.21277994498023 | erot = 2.22526716129808 | epot = -12.9681602307806 | etot = -8.53011312450228 +854000 ekin = 2.19416370961739 | erot = 2.35673636874866 | epot = -13.0810132038027 | etot = -8.53011312543664 +855000 ekin = 2.16598116515109 | erot = 2.46372761528164 | epot = -13.159821906468 | etot = -8.53011312603531 +856000 ekin = 2.12753272380137 | erot = 2.53738513635797 | epot = -13.1950309863878 | etot = -8.53011312622846 +857000 ekin = 2.07957021480506 | erot = 2.5733641191515 | epot = -13.1830474599809 | etot = -8.53011312602436 +858000 ekin = 2.02398845904357 | erot = 2.57205351926334 | epot = -13.1261551038021 | etot = -8.53011312549514 +859000 ekin = 1.96347606560471 | erot = 2.538301329127 | epot = -13.0318905195264 | etot = -8.53011312479471 +860000 ekin = 1.90079123527623 | erot = 2.47952673186276 | epot = -12.9104310912327 | etot = -8.53011312409367 +861000 ekin = 1.83808336626078 | erot = 2.40350575738459 | epot = -12.771702247107 | etot = -8.53011312346161 +862000 ekin = 1.7769226964898 | erot = 2.31773605221603 | epot = -12.6247718716715 | etot = -8.53011312296563 +863000 ekin = 1.71824491583962 | erot = 2.22850238053643 | epot = -12.4768604189972 | etot = -8.53011312262119 +864000 ekin = 1.66247784195644 | erot = 2.14047748401912 | epot = -12.3330684483814 | etot = -8.53011312240586 +865000 ekin = 1.60977147001189 | erot = 2.05677487411754 | epot = -12.1966594664085 | etot = -8.53011312227909 +866000 ekin = 1.5602354279003 | erot = 1.97927297432111 | epot = -12.0696215244206 | etot = -8.53011312219923 +867000 ekin = 1.5141162515596 | erot = 1.90904243445895 | epot = -11.95327180815 | etot = -8.53011312213141 +868000 ekin = 1.47188909913906 | erot = 1.84677021416781 | epot = -11.8487724353568 | etot = -8.53011312204993 +869000 ekin = 1.43450342551766 | erot = 1.79302433223088 | epot = -11.7576408796875 | etot = -8.53011312193895 +870000 ekin = 1.40309125560257 | erot = 1.74850970124891 | epot = -11.6817140786662 | etot = -8.53011312181474 +871000 ekin = 1.37958721284379 | erot = 1.71440263903883 | epot = -11.6241029734475 | etot = -8.53011312156489 +872000 ekin = 1.36659086815741 | erot = 1.69146102325433 | epot = -11.5881650131034 | etot = -8.53011312169162 +873000 ekin = 1.36373253533302 | erot = 1.68047336436782 | epot = -11.5743190213543 | etot = -8.53011312165341 +874000 ekin = 1.37056306917168 | erot = 1.68272728098881 | epot = -11.5834034718139 | etot = -8.53011312165341 +875000 ekin = 1.3864192230475 | erot = 1.69919412002808 | epot = -11.6157264647898 | etot = -8.53011312171422 +876000 ekin = 1.41041928725535 | erot = 1.73002723125778 | epot = -11.6705596403935 | etot = -8.53011312188036 +877000 ekin = 1.44135762457885 | erot = 1.77412255949985 | epot = -11.7455933061831 | etot = -8.53011312210442 +878000 ekin = 1.47769632418173 | erot = 1.82989689230891 | epot = -11.8377063388571 | etot = -8.53011312236644 +879000 ekin = 1.51786971939981 | erot = 1.89513519880948 | epot = -11.9431180408527 | etot = -8.53011312264339 +880000 ekin = 1.56043024313837 | erot = 1.96714021039869 | epot = -12.0576835764586 | etot = -8.53011312292149 +881000 ekin = 1.60413749600546 | erot = 2.04284304208084 | epot = -12.1770936612861 | etot = -8.53011312319976 +882000 ekin = 1.64798530769034 | erot = 2.11880523098331 | epot = -12.2969036621876 | etot = -8.53011312351396 +883000 ekin = 1.69122698488457 | erot = 2.19098801160399 | epot = -12.4123281203044 | etot = -8.53011312381588 +884000 ekin = 1.73324713426401 | erot = 2.25513555685009 | epot = -12.518495815234 | etot = -8.5301131241199 +885000 ekin = 1.77353313459879 | erot = 2.30696174268605 | epot = -12.6106080016839 | etot = -8.53011312439907 +886000 ekin = 1.81168812334986 | erot = 2.34253084485012 | epot = -12.6843320928115 | etot = -8.53011312461151 +887000 ekin = 1.84747843477679 | erot = 2.35884841151242 | epot = -12.7364399709989 | etot = -8.53011312470974 +888000 ekin = 1.8809005510878 | erot = 2.35429714156542 | epot = -12.765310817859 | etot = -8.53011312520577 +889000 ekin = 1.91199067528862 | erot = 2.32652877039544 | epot = -12.768632570677 | etot = -8.53011312499295 +890000 ekin = 1.94125303800117 | erot = 2.27732909895155 | epot = -12.748695261539 | etot = -8.53011312458633 +891000 ekin = 1.96982663207205 | erot = 2.21178980997174 | epot = -12.7117295661083 | etot = -8.53011312406448 +892000 ekin = 1.99917310247387 | erot = 2.13642241819792 | epot = -12.6657086442081 | etot = -8.53011312353632 +893000 ekin = 2.03065310417621 | erot = 2.05798315745513 | epot = -12.6187493847446 | etot = -8.53011312311324 +894000 ekin = 2.06504907974643 | erot = 1.98231723802894 | epot = -12.5774794406568 | etot = -8.53011312288139 +895000 ekin = 2.1021701839369 | erot = 1.91347939811021 | epot = -12.5457627049308 | etot = -8.53011312288371 +896000 ekin = 2.14066929405318 | erot = 1.85328312216171 | epot = -12.5240655391746 | etot = -8.53011312295969 +897000 ekin = 2.178881820565 | erot = 1.80140384588356 | epot = -12.5103987897421 | etot = -8.53011312329356 +898000 ekin = 2.21472564822659 | erot = 1.75594910479886 | epot = -12.5007878767186 | etot = -8.53011312369316 +899000 ekin = 2.24569847682448 | erot = 1.71401610886598 | epot = -12.4898277097489 | etot = -8.53011312405846 +900000 ekin = 2.26993925536076 | erot = 1.67248576848322 | epot = -12.4725381481436 | etot = -8.53011312429966 +901000 ekin = 2.28606210285319 | erot = 1.62859738727852 | epot = -12.4447726152915 | etot = -8.53011312515978 +902000 ekin = 2.29042230831636 | erot = 1.5793253202287 | epot = -12.3998607538073 | etot = -8.53011312526226 +903000 ekin = 2.28273813410943 | erot = 1.52313711845165 | epot = -12.3359883777638 | etot = -8.53011312520276 +904000 ekin = 2.26413659223501 | erot = 1.45995102717232 | epot = -12.2542007444324 | etot = -8.53011312502506 +905000 ekin = 2.23616199953194 | erot = 1.3908814816503 | epot = -12.1571566059684 | etot = -8.53011312478611 +906000 ekin = 2.20025203977182 | erot = 1.31795883319974 | epot = -12.0483239975002 | etot = -8.53011312452868 +907000 ekin = 2.15741247689603 | erot = 1.2438599330396 | epot = -11.9313855341998 | etot = -8.53011312426417 +908000 ekin = 2.10821372462424 | erot = 1.1717580431236 | epot = -11.8100848916697 | etot = -8.53011312392188 +909000 ekin = 2.0533959765881 | erot = 1.1052361371856 | epot = -11.6887452373732 | etot = -8.53011312359954 +910000 ekin = 1.9943738863817 | erot = 1.04840591874189 | epot = -11.5728929279094 | etot = -8.53011312278585 +911000 ekin = 1.93472408693351 | erot = 1.00596121880683 | epot = -11.4707984281725 | etot = -8.5301131224322 +912000 ekin = 1.87571848813277 | erot = 0.981792282316895 | epot = -11.3876238925624 | etot = -8.53011312211272 +913000 ekin = 1.81824273788001 | erot = 0.979441553334138 | epot = -11.3277974130229 | etot = -8.53011312180879 +914000 ekin = 1.76344481711691 | erot = 1.00191943330251 | epot = -11.2954773719654 | etot = -8.53011312154602 +915000 ekin = 1.7126576881857 | erot = 1.05137542112642 | epot = -11.2941462307085 | etot = -8.53011312139635 +916000 ekin = 1.66711519083649 | erot = 1.12858220203734 | epot = -11.3258105142236 | etot = -8.53011312134976 +917000 ekin = 1.62763655706369 | erot = 1.23302216364502 | epot = -11.3907718421526 | etot = -8.53011312144387 +918000 ekin = 1.59455865390118 | erot = 1.36258552106968 | epot = -11.4872572966706 | etot = -8.53011312169973 +919000 ekin = 1.56762589341053 | erot = 1.51336619450293 | epot = -11.6111052100433 | etot = -8.53011312212986 +920000 ekin = 1.5459315744459 | erot = 1.67955640230889 | epot = -11.7556010994845 | etot = -8.5301131227297 +921000 ekin = 1.52794851746671 | erot = 1.85350715088319 | epot = -11.9115687918171 | etot = -8.53011312346721 +922000 ekin = 1.51169520995972 | erot = 2.02606206722181 | epot = -12.067870401454 | etot = -8.5301131242725 +923000 ekin = 1.4950738423225 | erot = 2.18724898577061 | epot = -12.2124359531328 | etot = -8.53011312503965 +924000 ekin = 1.47635971360147 | erot = 2.3273137721574 | epot = -12.3337866114077 | etot = -8.53011312564884 +925000 ekin = 1.45471560014799 | erot = 2.43791688064627 | epot = -12.4227456067991 | etot = -8.53011312600481 +926000 ekin = 1.43051136688473 | erot = 2.51317740630618 | epot = -12.473801899265 | etot = -8.5301131260741 +927000 ekin = 1.40525402734709 | erot = 2.5502684120006 | epot = -12.4856355652394 | etot = -8.53011312589176 +928000 ekin = 1.38111941156276 | erot = 2.54946754684865 | epot = -12.4607000839444 | etot = -8.53011312553295 +929000 ekin = 1.3599258527227 | erot = 2.51283593008147 | epot = -12.4028749085046 | etot = -8.53011312570039 +930000 ekin = 1.34158304398879 | erot = 2.44241099548171 | epot = -12.3141071645525 | etot = -8.53011312508201 +931000 ekin = 1.32656952525849 | erot = 2.34647203270355 | epot = -12.2031546823254 | etot = -8.53011312436339 +932000 ekin = 1.31543664435648 | erot = 2.23535488464011 | epot = -12.0809046526125 | etot = -8.53011312361596 +933000 ekin = 1.30881286163193 | erot = 2.11983848401906 | epot = -11.95876446856 | etot = -8.53011312290906 +934000 ekin = 1.30745813481004 | erot = 2.01001812957095 | epot = -11.847589386687 | etot = -8.53011312230597 +935000 ekin = 1.31220098075813 | erot = 1.9144462159354 | epot = -11.7567603185262 | etot = -8.53011312183264 +936000 ekin = 1.32391210171741 | erot = 1.83958727483052 | epot = -11.6936124980695 | etot = -8.53011312152155 +937000 ekin = 1.34332477770944 | erot = 1.78957436751403 | epot = -11.6630122666068 | etot = -8.53011312138337 +938000 ekin = 1.37084792782475 | erot = 1.76617827878338 | epot = -11.6671393280291 | etot = -8.53011312142099 +939000 ekin = 1.40642931156935 | erot = 1.76890798114243 | epot = -11.7054504143274 | etot = -8.53011312161567 +940000 ekin = 1.44952186396214 | erot = 1.79522267831962 | epot = -11.7748576642577 | etot = -8.53011312197589 +941000 ekin = 1.49902948237103 | erot = 1.84063576443025 | epot = -11.8697783692815 | etot = -8.53011312248019 +942000 ekin = 1.55333690858857 | erot = 1.89898447953926 | epot = -11.9824345112207 | etot = -8.53011312309283 +943000 ekin = 1.61046155751663 | erot = 1.96285592643144 | epot = -12.1034306077032 | etot = -8.53011312375517 +944000 ekin = 1.66830779522798 | erot = 2.02424654682829 | epot = -12.2226674664441 | etot = -8.53011312438782 +945000 ekin = 1.72497649037036 | erot = 2.07544351226215 | epot = -12.3305331275389 | etot = -8.53011312490634 +946000 ekin = 1.77904739723341 | erot = 2.10999554440733 | epot = -12.4191560668842 | etot = -8.53011312524345 +947000 ekin = 1.82974878179447 | erot = 2.1235525324349 | epot = -12.4834144395953 | etot = -8.53011312536594 +948000 ekin = 1.87696379691168 | erot = 2.11435368830262 | epot = -12.5214306113984 | etot = -8.53011312618414 +949000 ekin = 1.91868968736917 | erot = 2.08113041335485 | epot = -12.5299332268206 | etot = -8.5301131260966 +950000 ekin = 1.9525004135901 | erot = 2.02444704715869 | epot = -12.5070605866164 | etot = -8.5301131258676 +951000 ekin = 1.97786377860527 | erot = 1.94836556912359 | epot = -12.4563424732691 | etot = -8.53011312554024 +952000 ekin = 1.9944032290504 | erot = 1.85836147892453 | epot = -12.3828778331274 | etot = -8.53011312515246 +953000 ekin = 2.00183985525881 | erot = 1.76077654422277 | epot = -12.2927295242209 | etot = -8.53011312473928 +954000 ekin = 1.99994520547877 | erot = 1.66230521855966 | epot = -12.1923635483737 | etot = -8.53011312433531 +955000 ekin = 1.98848781981187 | erot = 1.56949886940344 | epot = -12.0880998131888 | etot = -8.53011312397347 +956000 ekin = 1.96719248394502 | erot = 1.48830066036356 | epot = -11.9856062679853 | etot = -8.53011312367672 +957000 ekin = 1.93576585488627 | erot = 1.42368152914648 | epot = -11.8895605074794 | etot = -8.53011312344665 +958000 ekin = 1.89410745234003 | erot = 1.37950780385348 | epot = -11.8037283792177 | etot = -8.53011312302418 +959000 ekin = 1.84388200430519 | erot = 1.35926323940579 | epot = -11.7332583666525 | etot = -8.53011312294155 +960000 ekin = 1.78600307796804 | erot = 1.36453982266578 | epot = -11.6806560234787 | etot = -8.5301131228449 +961000 ekin = 1.72147601474392 | erot = 1.39572572980377 | epot = -11.6473148672821 | etot = -8.53011312273439 +962000 ekin = 1.65221748522298 | erot = 1.4524380059047 | epot = -11.634768613771 | etot = -8.53011312264331 +963000 ekin = 1.58085937428924 | erot = 1.53327574296057 | epot = -11.6442482398661 | etot = -8.5301131226163 +964000 ekin = 1.51040322860342 | erot = 1.63556392925408 | epot = -11.6760802805373 | etot = -8.53011312267978 +965000 ekin = 1.44386585375724 | erot = 1.75533146867227 | epot = -11.7293104452584 | etot = -8.53011312282892 +966000 ekin = 1.38401833471973 | erot = 1.88762696925973 | epot = -11.8017584270141 | etot = -8.53011312303459 +967000 ekin = 1.33323855953349 | erot = 2.02706397428321 | epot = -11.8904156570798 | etot = -8.53011312326314 +968000 ekin = 1.29343485248817 | erot = 2.16835538295901 | epot = -11.9919033589444 | etot = -8.5301131234972 +969000 ekin = 1.26598521106734 | erot = 2.30662029880419 | epot = -12.1027186336141 | etot = -8.53011312374257 +970000 ekin = 1.25166332225621 | erot = 2.43738938129169 | epot = -12.2191658275689 | etot = -8.53011312402102 +971000 ekin = 1.25055917700305 | erot = 2.55639826953469 | epot = -12.3370705708916 | etot = -8.53011312435386 +972000 ekin = 1.26202503907091 | erot = 2.65935818610938 | epot = -12.4514963499266 | etot = -8.53011312474633 +973000 ekin = 1.28468152304165 | erot = 2.7419011912667 | epot = -12.5566958394848 | etot = -8.53011312517645 +974000 ekin = 1.31650940090302 | erot = 2.79983470555576 | epot = -12.64645723205 | etot = -8.5301131255912 +975000 ekin = 1.35503678006273 | erot = 2.82973569321423 | epot = -12.7148855991916 | etot = -8.53011312591465 +976000 ekin = 1.39761106498719 | erot = 2.82978989838473 | epot = -12.757514089437 | etot = -8.53011312606513 +977000 ekin = 1.44171682389421 | erot = 2.80065378127379 | epot = -12.7724837311485 | etot = -8.53011312598046 +978000 ekin = 1.48527676990002 | erot = 2.74603610444877 | epot = -12.7614259999919 | etot = -8.53011312564306 +979000 ekin = 1.52686311961727 | erot = 2.67272089285715 | epot = -12.7296971376689 | etot = -8.53011312519452 +980000 ekin = 1.56541539899103 | erot = 2.58979180874379 | epot = -12.6853203322416 | etot = -8.53011312450682 +981000 ekin = 1.60047076755278 | erot = 2.50776375788484 | epot = -12.6383476492396 | etot = -8.53011312380203 +982000 ekin = 1.63230110544612 | erot = 2.4371358709238 | epot = -12.5995500991041 | etot = -8.53011312273413 +983000 ekin = 1.66203103419979 | erot = 2.38850313754454 | epot = -12.5806472942433 | etot = -8.53011312249895 +984000 ekin = 1.68995499845883 | erot = 2.36799213713314 | epot = -12.5880602580152 | etot = -8.53011312242327 +985000 ekin = 1.71562347305687 | erot = 2.37731939437886 | epot = -12.6230559899602 | etot = -8.5301131225245 +986000 ekin = 1.73850018165221 | erot = 2.41550202449183 | epot = -12.6841153289477 | etot = -8.53011312280364 +987000 ekin = 1.75791457125372 | erot = 2.47889412323631 | epot = -12.7669218177375 | etot = -8.53011312324744 +988000 ekin = 1.77306329674351 | erot = 2.56140924190709 | epot = -12.8645856624799 | etot = -8.53011312382927 +989000 ekin = 1.78306912448162 | erot = 2.65491288897562 | epot = -12.9680951379619 | etot = -8.53011312450465 +990000 ekin = 1.78711020292118 | erot = 2.74980403799705 | epot = -13.0670273661277 | etot = -8.53011312520947 +991000 ekin = 1.78462774609367 | erot = 2.83581968224401 | epot = -13.1505605541974 | etot = -8.53011312585969 +992000 ekin = 1.77558737009051 | erot = 2.9030532797661 | epot = -13.2087537762222 | etot = -8.53011312636561 +993000 ekin = 1.76071115996797 | erot = 2.94306881053661 | epot = -13.2338930971609 | etot = -8.53011312665633 +994000 ekin = 1.74155803531838 | erot = 2.94987789379559 | epot = -13.2215490558191 | etot = -8.53011312670518 +995000 ekin = 1.7203663536266 | erot = 2.92053034159358 | epot = -13.171009821755 | etot = -8.53011312653484 +996000 ekin = 1.69928711841057 | erot = 2.85461248857379 | epot = -13.0840127336349 | etot = -8.53011312665052 +997000 ekin = 1.67961730933121 | erot = 2.75367224451106 | epot = -12.963402680013 | etot = -8.53011312617073 +998000 ekin = 1.66320821768275 | erot = 2.62336921200245 | epot = -12.8166905552899 | etot = -8.53011312560465 +999000 ekin = 1.65140969902045 | erot = 2.47137959793784 | epot = -12.652902421993 | etot = -8.5301131250347 +1000000 ekin = 1.64474900328077 | erot = 2.30633529340389 | epot = -12.481197421207 | etot = -8.53011312452231 + 1000000 0.12183326 -1.2831408 0.035021017 -1.0836448 3.258552e-05 64000 +Loop time of 11.8041 on 1 procs for 1000000 steps with 10 atoms + +Performance: 73194.863 tau/day, 84716.277 timesteps/s, 847.163 katom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.445 | 9.445 | 9.445 | 0.0 | 80.01 +Bond | 0.46517 | 0.46517 | 0.46517 | 0.0 | 3.94 +Neigh | 0.006341 | 0.006341 | 0.006341 | 0.0 | 0.05 +Comm | 0.2823 | 0.2823 | 0.2823 | 0.0 | 2.39 +Output | 0.12112 | 0.12112 | 0.12112 | 0.0 | 1.03 +Modify | 1.1786 | 1.1786 | 1.1786 | 0.0 | 9.98 +Other | | 0.3055 | | | 2.59 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..17a927bae2 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 @@ -0,0 +1,1120 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + 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 = 0.008 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna2.lj with DATE: 2024-04-21 +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 +Reading oxdna potential (excv) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (stk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (xstk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (coaxstk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (dh) file oxdna2.lj with DATE: 2024-04-21 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +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 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 +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +WARNING: Communication cutoff adjusted to 4.301497916929199 (src/comm.cpp:739) +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -12.4543859162177 | etot = -8.5301130937232 +Per MPI rank memory allocation (min/avg/max) = 7.451 | 7.452 | 7.453 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3525648 0.10712616 -1.134585 -6.3346859e-05 64000 +1000 ekin = 1.07575988625876 | erot = 2.91276427031684 | epot = -12.5186372505574 | etot = -8.53011309398184 +2000 ekin = 1.05292961692331 | erot = 3.00631080619826 | epot = -12.5893535174382 | etot = -8.53011309431666 +3000 ekin = 1.0404793567822 | erot = 3.09099198685795 | epot = -12.6615844383057 | etot = -8.53011309466551 +4000 ekin = 1.03797149598187 | erot = 3.16182957406827 | epot = -12.7299141650203 | etot = -8.53011309497019 +5000 ekin = 1.04436175992636 | erot = 3.21484050133171 | epot = -12.7893153564538 | etot = -8.53011309519572 +6000 ekin = 1.05826196166896 | erot = 3.24734130245545 | epot = -12.8357163594552 | etot = -8.53011309533081 +7000 ekin = 1.07813397987524 | erot = 3.25800057687381 | epot = -12.8662476521274 | etot = -8.53011309537834 +8000 ekin = 1.10242233608897 | erot = 3.24677351912865 | epot = -12.8793089505568 | etot = -8.53011309533922 +9000 ekin = 1.12966192883192 | erot = 3.21481512313357 | epot = -12.8745901471787 | etot = -8.53011309521326 +10000 ekin = 1.15857365226601 | erot = 3.16442800302929 | epot = -12.8531147503058 | etot = -8.53011309501054 +11000 ekin = 1.18812580536513 | erot = 3.09887248462026 | epot = -12.8171113847419 | etot = -8.53011309475649 +12000 ekin = 1.21753508254985 | erot = 3.02200194393141 | epot = -12.7696501209729 | etot = -8.53011309449164 +13000 ekin = 1.24620583234319 | erot = 2.93774306031816 | epot = -12.7140619869169 | etot = -8.53011309425555 +14000 ekin = 1.27363535726507 | erot = 2.84960621277601 | epot = -12.6533546641221 | etot = -8.53011309408098 +15000 ekin = 1.29932429763731 | erot = 2.76035703495632 | epot = -12.5897944265539 | etot = -8.53011309396028 +16000 ekin = 1.32272478678513 | erot = 2.67209376312961 | epot = -12.5249316438079 | etot = -8.53011309389312 +17000 ekin = 1.34324184048093 | erot = 2.58606256429299 | epot = -12.4594174987188 | etot = -8.53011309394488 +18000 ekin = 1.36028413036245 | erot = 2.5024472582327 | epot = -12.3928444826192 | etot = -8.53011309402405 +19000 ekin = 1.3733572823133 | erot = 2.42064483701924 | epot = -12.32411521343 | etot = -8.53011309409746 +20000 ekin = 1.38218242867039 | erot = 2.34004763399698 | epot = -12.2523431568013 | etot = -8.53011309413396 +21000 ekin = 1.38682228720772 | erot = 2.26037911407471 | epot = -12.177314495392 | etot = -8.53011309410961 +22000 ekin = 1.38779551760391 | erot = 2.18193012018468 | epot = -12.0998387317995 | etot = -8.53011309401088 +23000 ekin = 1.38615925697238 | erot = 2.10566093427181 | epot = -12.021933285081 | etot = -8.53011309383678 +24000 ekin = 1.38353970337944 | erot = 2.03315888827121 | epot = -11.9468116852497 | etot = -8.530113093599 +25000 ekin = 1.38209065002968 | erot = 1.96646602495015 | epot = -11.8786697683023 | etot = -8.53011309332244 +26000 ekin = 1.38436080324078 | erot = 1.90779815728283 | epot = -11.8222720535675 | etot = -8.53011309304391 +27000 ekin = 1.39305591970655 | erot = 1.8591880530227 | epot = -11.7823570655396 | etot = -8.53011309281036 +28000 ekin = 1.41069326836982 | erot = 1.82208843481197 | epot = -11.7628947958564 | etot = -8.53011309267462 +29000 ekin = 1.43917287732197 | erot = 1.79698086203717 | epot = -11.7662668320475 | etot = -8.53011309268833 +30000 ekin = 1.47932849918231 | erot = 1.78306055931677 | epot = -11.7925021513846 | etot = -8.53011309288555 +31000 ekin = 1.53057628219279 | erot = 1.77809666847726 | epot = -11.8387860439327 | etot = -8.53011309326269 +32000 ekin = 1.59082591350698 | erot = 1.77861870572293 | epot = -11.8995577129104 | etot = -8.53011309368051 +33000 ekin = 1.65668666319862 | erot = 1.78084924850019 | epot = -11.967649005945 | etot = -8.53011309424617 +34000 ekin = 1.72400978324383 | erot = 1.78052778818401 | epot = -12.0346506661702 | etot = -8.53011309474232 +35000 ekin = 1.78861238256258 | erot = 1.77409588873529 | epot = -12.0928213663776 | etot = -8.53011309507968 +36000 ekin = 1.84692171859322 | erot = 1.75957152442149 | epot = -12.1366063382344 | etot = -8.53011309521972 +37000 ekin = 1.89635505211505 | erot = 1.73677582238477 | epot = -12.1632439696809 | etot = -8.53011309518106 +38000 ekin = 1.93537564106362 | erot = 1.70707948670443 | epot = -12.1725682227887 | etot = -8.53011309502064 +39000 ekin = 1.96330319937453 | erot = 1.67283213027277 | epot = -12.1662484244534 | etot = -8.53011309480613 +40000 ekin = 1.98002136738534 | erot = 1.63672123005977 | epot = -12.1468556920403 | etot = -8.53011309459515 +41000 ekin = 1.98570586801275 | erot = 1.60124465405429 | epot = -12.117063616483 | etot = -8.53011309441591 +42000 ekin = 1.98063892667616 | erot = 1.56840871961068 | epot = -12.0791607405716 | etot = -8.53011309428474 +43000 ekin = 1.9651238118878 | erot = 1.53942032547724 | epot = -12.0346572315589 | etot = -8.53011309419391 +44000 ekin = 1.93948381096139 | erot = 1.51506739642153 | epot = -11.9846643015137 | etot = -8.53011309413079 +45000 ekin = 1.90411789628647 | erot = 1.49583019895569 | epot = -11.9300611893209 | etot = -8.53011309407871 +46000 ekin = 1.85959054249419 | erot = 1.48193663738999 | epot = -11.8716402739047 | etot = -8.53011309402051 +47000 ekin = 1.80673127931988 | erot = 1.47351008731121 | epot = -11.8103544605731 | etot = -8.53011309394205 +48000 ekin = 1.74672194665358 | erot = 1.47069179369341 | epot = -11.7475268341804 | etot = -8.53011309383339 +49000 ekin = 1.6811537904323 | erot = 1.47372603796079 | epot = -11.6849929220836 | etot = -8.53011309369055 +50000 ekin = 1.61204360764145 | erot = 1.48300481815601 | epot = -11.6251615193119 | etot = -8.5301130935144 +51000 ekin = 1.54180688827919 | erot = 1.49907572686282 | epot = -11.5709957084491 | etot = -8.53011309330705 +52000 ekin = 1.47319223880838 | erot = 1.52262764796941 | epot = -11.525932979863 | etot = -8.53011309308517 +53000 ekin = 1.40918336186051 | erot = 1.55438319093886 | epot = -11.4936796456592 | etot = -8.53011309285979 +54000 ekin = 1.35286923285696 | erot = 1.59499333649063 | epot = -11.4779756619993 | etot = -8.5301130926517 +55000 ekin = 1.30727610104069 | erot = 1.64486884964692 | epot = -11.4822580431751 | etot = -8.53011309248744 +56000 ekin = 1.27516041362746 | erot = 1.70395929448975 | epot = -11.5092328005143 | etot = -8.53011309239705 +57000 ekin = 1.25877821290744 | erot = 1.7715304526103 | epot = -11.5604217579236 | etot = -8.53011309240586 +58000 ekin = 1.25966981557414 | erot = 1.84600740239498 | epot = -11.6357903104947 | etot = -8.53011309252561 +59000 ekin = 1.27850991703415 | erot = 1.92494493442919 | epot = -11.733567944215 | etot = -8.53011309275162 +60000 ekin = 1.31505846517362 | erot = 2.00506933713728 | epot = -11.8502408954026 | etot = -8.53011309309171 +61000 ekin = 1.36820967857689 | erot = 2.08251311350642 | epot = -11.9808358855455 | etot = -8.53011309346224 +62000 ekin = 1.43610935375694 | erot = 2.15340897405292 | epot = -12.1196314216667 | etot = -8.53011309385685 +63000 ekin = 1.51630533152243 | erot = 2.21410084325619 | epot = -12.2605192690213 | etot = -8.5301130942427 +64000 ekin = 1.60588594281046 | erot = 2.26150680600709 | epot = -12.3975058434117 | etot = -8.53011309459412 +65000 ekin = 1.70157559823958 | erot = 2.2934317361934 | epot = -12.5251204293295 | etot = -8.53011309489655 +66000 ekin = 1.79977612979936 | erot = 2.30875943510443 | epot = -12.638648660053 | etot = -8.53011309514926 +67000 ekin = 1.8965689647425 | erot = 2.30747600160478 | epot = -12.7341580617101 | etot = -8.53011309536285 +68000 ekin = 1.98772340358679 | erot = 2.29052837543634 | epot = -12.8083648745723 | etot = -8.53011309554919 +69000 ekin = 2.06877558194337 | erot = 2.25958722526862 | epot = -12.8584759029223 | etot = -8.53011309571028 +70000 ekin = 2.13523440531587 | erot = 2.21681911735311 | epot = -12.8821666185006 | etot = -8.5301130958316 +71000 ekin = 2.18292944014475 | erot = 2.16475080910326 | epot = -12.8777933451315 | etot = -8.53011309588345 +72000 ekin = 2.20845503567797 | erot = 2.10623867450861 | epot = -12.8448068060203 | etot = -8.53011309583374 +73000 ekin = 2.20961374982451 | erot = 2.04448327477891 | epot = -12.7842101202317 | etot = -8.53011309562828 +74000 ekin = 2.18583088959651 | erot = 1.98307376954826 | epot = -12.6990177544744 | etot = -8.53011309532966 +75000 ekin = 2.13819357127726 | erot = 1.92577296068293 | epot = -12.5940796268925 | etot = -8.5301130949323 +76000 ekin = 2.06931387379133 | erot = 1.87621391736399 | epot = -12.4756408856268 | etot = -8.53011309447153 +77000 ekin = 1.98314599352095 | erot = 1.83766509006174 | epot = -12.3509241775701 | etot = -8.53011309398736 +78000 ekin = 1.8846400354909 | erot = 1.81276644965543 | epot = -12.227519578665 | etot = -8.53011309351871 +79000 ekin = 1.77934330540936 | erot = 1.80331865972891 | epot = -12.1127750582402 | etot = -8.53011309310191 +80000 ekin = 1.67297594037611 | erot = 1.81012474896306 | epot = -12.0132137821112 | etot = -8.530113092772 +81000 ekin = 1.57099416873038 | erot = 1.83286904429981 | epot = -11.9339763055925 | etot = -8.53011309256232 +82000 ekin = 1.47816348110911 | erot = 1.87002999046013 | epot = -11.8783065640687 | etot = -8.53011309249949 +83000 ekin = 1.39818778462314 | erot = 1.91885160298051 | epot = -11.8471524801997 | etot = -8.53011309259605 +84000 ekin = 1.33345814529582 | erot = 1.97542175599065 | epot = -11.8389929941299 | etot = -8.53011309284345 +85000 ekin = 1.28497532516104 | erot = 2.03490617744834 | epot = -11.8499945958147 | etot = -8.53011309320533 +86000 ekin = 1.25246025395615 | erot = 2.09197660059405 | epot = -11.8745499481787 | etot = -8.53011309362848 +87000 ekin = 1.23461285408046 | erot = 2.14137296784406 | epot = -11.9060989159749 | etot = -8.53011309405039 +88000 ekin = 1.22943812073966 | erot = 2.17852719424188 | epot = -11.9380784093967 | etot = -8.53011309441514 +89000 ekin = 1.23455364871389 | erot = 2.20012041252095 | epot = -11.9647871559198 | etot = -8.53011309468496 +90000 ekin = 1.2474258057653 | erot = 2.20445455177191 | epot = -11.9819934523816 | etot = -8.53011309484435 +91000 ekin = 1.26553383084727 | erot = 2.19157144961194 | epot = -11.9872183753551 | etot = -8.53011309489588 +92000 ekin = 1.28623000858128 | erot = 2.16295140457774 | epot = -11.9792945080808 | etot = -8.53011309492179 +93000 ekin = 1.30692364344404 | erot = 2.12123926047763 | epot = -11.9582759987369 | etot = -8.53011309481527 +94000 ekin = 1.32581527393291 | erot = 2.07018243043902 | epot = -11.9261107990066 | etot = -8.53011309463468 +95000 ekin = 1.34182901778851 | erot = 2.01402433128774 | epot = -11.8859664434698 | etot = -8.53011309439352 +96000 ekin = 1.35474622264815 | erot = 1.95709566330696 | epot = -11.8419549800687 | etot = -8.5301130941136 +97000 ekin = 1.3651858824784 | erot = 1.90343342927394 | epot = -11.7987324055814 | etot = -8.53011309382907 +98000 ekin = 1.37438024241784 | erot = 1.85642234303625 | epot = -11.7609156790417 | etot = -8.53011309358765 +99000 ekin = 1.38375494732497 | erot = 1.818460002256 | epot = -11.7323280430253 | etot = -8.53011309344429 +100000 ekin = 1.39439154293922 | erot = 1.7906626113338 | epot = -11.7151672477191 | etot = -8.53011309344611 +101000 ekin = 1.4065061005343 | erot = 1.77268374626491 | epot = -11.7093029404211 | etot = -8.53011309362191 +102000 ekin = 1.41909865539709 | erot = 1.76268825953967 | epot = -11.7119000089019 | etot = -8.53011309396517 +103000 ekin = 1.42990225853212 | erot = 1.75756086568118 | epot = -11.7175762186405 | etot = -8.53011309442716 +104000 ekin = 1.43568960458639 | erot = 1.75339758186005 | epot = -11.7192002813658 | etot = -8.53011309491935 +105000 ekin = 1.43290883108536 | erot = 1.74626770102834 | epot = -11.7092896274386 | etot = -8.5301130953249 +106000 ekin = 1.41854295074829 | erot = 1.73316545657385 | epot = -11.6818215028411 | etot = -8.53011309551901 +107000 ekin = 1.39103174229088 | erot = 1.71299001598399 | epot = -11.6341348536724 | etot = -8.53011309539752 +108000 ekin = 1.35105252774005 | erot = 1.68731521419128 | epot = -11.5684808368424 | etot = -8.5301130949111 +109000 ekin = 1.30192293440572 | erot = 1.6606605582455 | epot = -11.4926965867502 | etot = -8.53011309409895 +110000 ekin = 1.24955692632168 | erot = 1.64004235665893 | epot = -11.41971237546 | etot = -8.5301130924794 +111000 ekin = 1.20373683101898 | erot = 1.63405660630875 | epot = -11.3679065290106 | etot = -8.53011309168286 +112000 ekin = 1.17136800050142 | erot = 1.64951573593143 | epot = -11.3509968276171 | etot = -8.53011309118424 +113000 ekin = 1.15643737252659 | erot = 1.6900200056894 | epot = -11.3765704693513 | etot = -8.53011309113527 +114000 ekin = 1.16016664919805 | erot = 1.75506593403365 | epot = -11.4453456747902 | etot = -8.53011309155847 +115000 ekin = 1.18078581898516 | erot = 1.83995213492409 | epot = -11.5508510462435 | etot = -8.53011309233425 +116000 ekin = 1.21421955357408 | erot = 1.93685465219959 | epot = -11.6811872990248 | etot = -8.53011309325109 +117000 ekin = 1.25536144135774 | erot = 2.03668558524356 | epot = -11.8221601206883 | etot = -8.53011309408699 +118000 ekin = 1.29940451384038 | erot = 2.13109010342711 | epot = -11.9606077119486 | etot = -8.53011309468107 +119000 ekin = 1.34277477684622 | erot = 2.2139739395163 | epot = -12.0868618113314 | etot = -8.53011309496886 +120000 ekin = 1.38347061820567 | erot = 2.28221236483783 | epot = -12.195796078023 | etot = -8.53011309497945 +121000 ekin = 1.42087086651062 | erot = 2.33551129662439 | epot = -12.286495257938 | etot = -8.53011309480299 +122000 ekin = 1.45522638977893 | erot = 2.37564292906074 | epot = -12.3609824133916 | etot = -8.53011309455193 +123000 ekin = 1.48707582665851 | erot = 2.40539124222057 | epot = -12.4225801632066 | etot = -8.53011309432755 +124000 ekin = 1.51676676843729 | erot = 2.42751903858547 | epot = -12.4743989012238 | etot = -8.53011309420102 +125000 ekin = 1.5441745977234 | erot = 2.44396324559633 | epot = -12.5182509375264 | etot = -8.53011309420666 +126000 ekin = 1.56863810035623 | erot = 2.45535112725137 | epot = -12.5541023219514 | etot = -8.53011309434382 +127000 ekin = 1.58908101361922 | erot = 2.4608536627411 | epot = -12.580047770942 | etot = -8.53011309458164 +128000 ekin = 1.60427083888446 | erot = 2.4583616853006 | epot = -12.592745619049 | etot = -8.5301130948639 +129000 ekin = 1.61315658291899 | erot = 2.44495811201836 | epot = -12.5882277900551 | etot = -8.53011309511771 +130000 ekin = 1.61521763497892 | erot = 2.41762859319586 | epot = -12.5629593234414 | etot = -8.53011309526658 +131000 ekin = 1.61074673258845 | erot = 2.37408565093732 | epot = -12.514945478776 | etot = -8.53011309525019 +132000 ekin = 1.60099281445362 | erot = 2.31350559906005 | epot = -12.4446115085561 | etot = -8.53011309504247 +133000 ekin = 1.58811839137776 | erot = 2.23695676757785 | epot = -12.3551882536167 | etot = -8.5301130946611 +134000 ekin = 1.57497837856398 | erot = 2.14737907152235 | epot = -12.2524705442819 | etot = -8.53011309419559 +135000 ekin = 1.56467799512196 | erot = 2.04902291672334 | epot = -12.1438140054853 | etot = -8.53011309363996 +136000 ekin = 1.5603330606487 | erot = 1.94701578013103 | epot = -12.0374619338914 | etot = -8.53011309311163 +137000 ekin = 1.56479379508655 | erot = 1.84660873227908 | epot = -11.9415156200319 | etot = -8.53011309266624 +138000 ekin = 1.58030314703457 | erot = 1.75245153796817 | epot = -11.8628677773364 | etot = -8.53011309233368 +139000 ekin = 1.60833080358471 | erot = 1.66826609139363 | epot = -11.8067099871002 | etot = -8.53011309212189 +140000 ekin = 1.64949521723208 | erot = 1.59676588041037 | epot = -11.7763741896652 | etot = -8.53011309202271 +141000 ekin = 1.70355355174871 | erot = 1.53975804779902 | epot = -11.773424691523 | etot = -8.53011309197523 +142000 ekin = 1.76943720118451 | erot = 1.49859523121373 | epot = -11.7981455244588 | etot = -8.53011309206051 +143000 ekin = 1.84530405880869 | erot = 1.4738494585272 | epot = -11.8492666095581 | etot = -8.53011309222225 +144000 ekin = 1.92861465369007 | erot = 1.46549379274605 | epot = -11.9242215388109 | etot = -8.53011309237475 +145000 ekin = 2.01648600784357 | erot = 1.47353305209417 | epot = -12.0201321527186 | etot = -8.53011309278083 +146000 ekin = 2.1045821227571 | erot = 1.49637875128969 | epot = -12.1310739673145 | etot = -8.53011309326768 +147000 ekin = 2.18785677137355 | erot = 1.53145919849867 | epot = -12.2494290636981 | etot = -8.53011309382584 +148000 ekin = 2.26104758516568 | erot = 1.57543986095963 | epot = -12.3666005405499 | etot = -8.53011309442461 +149000 ekin = 2.31910091716388 | erot = 1.62430319702527 | epot = -12.4735172091952 | etot = -8.53011309500607 +150000 ekin = 2.35773821658458 | erot = 1.67365853244602 | epot = -12.5615098445244 | etot = -8.53011309549382 +151000 ekin = 2.37405078100319 | erot = 1.71926726329679 | epot = -12.6234311401169 | etot = -8.53011309581693 +152000 ekin = 2.36692545461656 | erot = 1.75764773901397 | epot = -12.6546862895674 | etot = -8.5301130959369 +153000 ekin = 2.33712749183116 | erot = 1.78656744402779 | epot = -12.6538080317174 | etot = -8.53011309585849 +154000 ekin = 2.28703010669305 | erot = 1.80529001826418 | epot = -12.6224332205717 | etot = -8.5301130956145 +155000 ekin = 2.2201721095778 | erot = 1.81456905274717 | epot = -12.5648542575676 | etot = -8.53011309524261 +156000 ekin = 2.14087216650219 | erot = 1.8164601718651 | epot = -12.4874454331419 | etot = -8.53011309477457 +157000 ekin = 2.05398632051204 | erot = 1.81400844427827 | epot = -12.3981078590404 | etot = -8.53011309425007 +158000 ekin = 1.96465269026368 | erot = 1.81075171604387 | epot = -12.3055175001036 | etot = -8.53011309379607 +159000 ekin = 1.87738211880393 | erot = 1.8097580903437 | epot = -12.2172533025071 | etot = -8.53011309335947 +160000 ekin = 1.79637755657255 | erot = 1.81368342474314 | epot = -12.1401740743807 | etot = -8.53011309306501 +161000 ekin = 1.72479660822577 | erot = 1.82417298786708 | epot = -12.0790826890685 | etot = -8.53011309297568 +162000 ekin = 1.66403255347704 | erot = 1.84141406703924 | epot = -12.0355597136267 | etot = -8.53011309311038 +163000 ekin = 1.61344211817714 | erot = 1.86416684407958 | epot = -12.0077220556825 | etot = -8.53011309342581 +164000 ekin = 1.57053136480723 | erot = 1.89024538669912 | epot = -11.9908898453323 | etot = -8.53011309382591 +165000 ekin = 1.53158684055339 | erot = 1.91735211282864 | epot = -11.9790520475678 | etot = -8.53011309418574 +166000 ekin = 1.49257533008441 | erot = 1.94405290672982 | epot = -11.9667413312092 | etot = -8.53011309439499 +167000 ekin = 1.4500473961487 | erot = 1.97054282183292 | epot = -11.9507033123734 | etot = -8.53011309439173 +168000 ekin = 1.40180339426623 | erot = 1.99893184094582 | epot = -11.9308483293898 | etot = -8.53011309417774 +169000 ekin = 1.34719230179042 | erot = 2.03295603374783 | epot = -11.9102614293486 | etot = -8.53011309381032 +170000 ekin = 1.28704969495297 | erot = 2.07721655562297 | epot = -11.8943793439503 | etot = -8.53011309337434 +171000 ekin = 1.22340120606645 | erot = 2.13620458401877 | epot = -11.8897188830152 | etot = -8.53011309293002 +172000 ekin = 1.15916399135863 | erot = 2.21333149138569 | epot = -11.9026085753698 | etot = -8.53011309262547 +173000 ekin = 1.09731722457339 | erot = 2.31014635554163 | epot = -11.9375766725982 | etot = -8.5301130924832 +174000 ekin = 1.04063961884125 | erot = 2.42581098119786 | epot = -11.9965636925778 | etot = -8.53011309253868 +175000 ekin = 0.991434959332931 | erot = 2.556873745854 | epot = -12.0784217979903 | etot = -8.53011309280332 +176000 ekin = 0.951286219743454 | erot = 2.69734247997586 | epot = -12.1787417929829 | etot = -8.53011309326361 +177000 ekin = 0.920906931255869 | erot = 2.83907560795435 | epot = -12.290095633086 | etot = -8.53011309387581 +178000 ekin = 0.900110889875705 | erot = 2.97251922257693 | epot = -12.4027432070177 | etot = -8.53011309456511 +179000 ekin = 0.887921283965262 | erot = 3.08778217993997 | epot = -12.5058165591357 | etot = -8.53011309523047 +180000 ekin = 0.882819894460704 | erot = 3.17595008457056 | epot = -12.5888830747921 | etot = -8.53011309576086 +181000 ekin = 0.883094662246339 | erot = 3.23041576817458 | epot = -12.643623526485 | etot = -8.53011309606404 +182000 ekin = 0.887197266496938 | erot = 3.24791323274223 | epot = -12.6652235953326 | etot = -8.5301130960934 +183000 ekin = 0.894005517566709 | erot = 3.22896613968099 | epot = -12.6530847531088 | etot = -8.53011309586114 +184000 ekin = 0.902922567053486 | erot = 3.17763362004039 | epot = -12.6106692825231 | etot = -8.53011309542923 +185000 ekin = 0.913819897430119 | erot = 3.10068233612839 | epot = -12.5446153284403 | etot = -8.53011309488181 +186000 ekin = 0.926892274386875 | erot = 3.00648382594899 | epot = -12.4634891947411 | etot = -8.53011309440524 +187000 ekin = 0.942359343467852 | erot = 2.90341264008053 | epot = -12.3758850774295 | etot = -8.53011309388114 +188000 ekin = 0.960415128419152 | erot = 2.79950233215061 | epot = -12.2900305539843 | etot = -8.53011309341452 +189000 ekin = 0.981336580896334 | erot = 2.70221969054365 | epot = -12.2136693644683 | etot = -8.53011309302835 +190000 ekin = 1.00543372733302 | erot = 2.61771835557138 | epot = -12.153265175663 | etot = -8.53011309275858 +191000 ekin = 1.03305642669596 | erot = 2.55042331784757 | epot = -12.113592837133 | etot = -8.53011309258951 +192000 ekin = 1.06458819978588 | erot = 2.50295149261136 | epot = -12.0976527849393 | etot = -8.53011309254206 +193000 ekin = 1.10043008600705 | erot = 2.47591461062942 | epot = -12.1064577892561 | etot = -8.53011309261967 +194000 ekin = 1.14095348228018 | erot = 2.46790659075077 | epot = -12.1389731658491 | etot = -8.53011309281815 +195000 ekin = 1.18642396462111 | erot = 2.47566002440206 | epot = -12.1921970821457 | etot = -8.53011309312254 +196000 ekin = 1.23691456053948 | erot = 2.49438862695221 | epot = -12.2614162809959 | etot = -8.53011309350423 +197000 ekin = 1.29223924615411 | erot = 2.51832160490974 | epot = -12.3406739449842 | etot = -8.53011309392031 +198000 ekin = 1.3519347146633 | erot = 2.54139178285202 | epot = -12.4234395918354 | etot = -8.53011309432009 +199000 ekin = 1.41529957065379 | erot = 2.55798242673069 | epot = -12.5033950920395 | etot = -8.530113094655 +200000 ekin = 1.48147390057833 | erot = 2.56359779441088 | epot = -12.5751847898783 | etot = -8.53011309488911 +201000 ekin = 1.54952685169063 | erot = 2.55533485734931 | epot = -12.6349748040453 | etot = -8.53011309500533 +202000 ekin = 1.61852368373135 | erot = 2.53209551772225 | epot = -12.6807322964585 | etot = -8.53011309500488 +203000 ekin = 1.68755981245424 | erot = 2.49462961612296 | epot = -12.7123025234434 | etot = -8.53011309486622 +204000 ekin = 1.75576103235039 | erot = 2.44539440890628 | epot = -12.731268535947 | etot = -8.53011309469034 +205000 ekin = 1.82226727517167 | erot = 2.3878008171597 | epot = -12.7401811867911 | etot = -8.53011309445972 +206000 ekin = 1.88619984147331 | erot = 2.32611076719035 | epot = -12.7424237028676 | etot = -8.53011309420394 +207000 ekin = 1.94660231588698 | erot = 2.26504166017917 | epot = -12.7417570700271 | etot = -8.53011309396097 +208000 ekin = 2.00235042264665 | erot = 2.20925458967758 | epot = -12.7417181061045 | etot = -8.53011309378024 +209000 ekin = 2.0520313483485 | erot = 2.16271925047888 | epot = -12.7448636925489 | etot = -8.53011309372154 +210000 ekin = 2.09381524344954 | erot = 2.12796343490961 | epot = -12.751891772204 | etot = -8.53011309384484 +211000 ekin = 2.12537929046287 | erot = 2.10530160183622 | epot = -12.7607939864875 | etot = -8.53011309418839 +212000 ekin = 2.1439884510964 | erot = 2.0922650676153 | epot = -12.766366613447 | etot = -8.53011309473533 +213000 ekin = 2.14685083920888 | erot = 2.08357075606521 | epot = -12.760534690661 | etot = -8.53011309538686 +214000 ekin = 2.13177933558798 | erot = 2.07198437940492 | epot = -12.7338768105384 | etot = -8.53011309554549 +215000 ekin = 2.09740576159951 | erot = 2.0524367864944 | epot = -12.6799556440657 | etot = -8.5301130959718 +216000 ekin = 2.04414786570014 | erot = 2.0198081125597 | epot = -12.5940690742963 | etot = -8.5301130960365 +217000 ekin = 1.97496281847719 | erot = 1.97035714827525 | epot = -12.4754330625057 | etot = -8.53011309575328 +218000 ekin = 1.89483732384485 | erot = 1.9036903705145 | epot = -12.3286407894939 | etot = -8.53011309513458 +219000 ekin = 1.81041467830767 | erot = 1.82278463149675 | epot = -12.1633124040828 | etot = -8.53011309427844 +220000 ekin = 1.72938454081015 | erot = 1.73330150874432 | epot = -11.9927991427908 | etot = -8.53011309323634 +221000 ekin = 1.65959820381403 | erot = 1.64273176790391 | epot = -11.8324430640332 | etot = -8.53011309231531 +222000 ekin = 1.60845034453884 | erot = 1.55815968235219 | epot = -11.6967231184021 | etot = -8.5301130915111 +223000 ekin = 1.58228239189008 | erot = 1.48580466478726 | epot = -11.5982001475877 | etot = -8.53011309091036 +224000 ekin = 1.58569765517033 | erot = 1.43046423809837 | epot = -11.5462749838456 | etot = -8.5301130905769 +225000 ekin = 1.62100953317755 | erot = 1.39504063224538 | epot = -11.5461632559818 | etot = -8.53011309055883 +226000 ekin = 1.68783126437574 | erot = 1.38020176396443 | epot = -11.5981461192342 | etot = -8.530113090894 +227000 ekin = 1.78271150290612 | erot = 1.38413372943434 | epot = -11.6969583246216 | etot = -8.53011309228119 +228000 ekin = 1.89495289262447 | erot = 1.40258789217286 | epot = -11.8276538782986 | etot = -8.53011309350131 +229000 ekin = 2.01170607721918 | erot = 1.42820655801903 | epot = -11.9700257301881 | etot = -8.53011309494986 +230000 ekin = 2.11989887159711 | erot = 1.45235409717163 | epot = -12.102366065035 | etot = -8.53011309626622 +231000 ekin = 2.20759782077834 | erot = 1.46730876356824 | epot = -12.2050196815075 | etot = -8.53011309716089 +232000 ekin = 2.26562589153249 | erot = 1.46886009000409 | epot = -12.2645990789946 | etot = -8.53011309745806 +233000 ekin = 2.2882250697573 | erot = 1.45787535434396 | epot = -12.2762135212093 | etot = -8.53011309710803 +234000 ekin = 2.2746452497783 | erot = 1.43990370669354 | epot = -12.2446620527937 | etot = -8.5301130963219 +235000 ekin = 2.22825507530842 | erot = 1.42328017859139 | epot = -12.1816483492734 | etot = -8.53011309537358 +236000 ekin = 2.15494106311448 | erot = 1.41661045699318 | epot = -12.1016646145791 | etot = -8.53011309447141 +237000 ekin = 2.06197124561353 | erot = 1.4267772919224 | epot = -12.0188616312515 | etot = -8.53011309371556 +238000 ekin = 1.95733575736037 | erot = 1.45790014383004 | epot = -11.9453489943261 | etot = -8.53011309313565 +239000 ekin = 1.84937348817194 | erot = 1.51100787616977 | epot = -11.8904944570913 | etot = -8.53011309274963 +240000 ekin = 1.74634948667495 | erot = 1.58401675949126 | epot = -11.8604793387574 | etot = -8.53011309259121 +241000 ekin = 1.65579840431634 | erot = 1.67182932722897 | epot = -11.857740824243 | etot = -8.53011309269764 +242000 ekin = 1.58370704114883 | erot = 1.76665328809278 | epot = -11.8804734223152 | etot = -8.53011309307357 +243000 ekin = 1.53379082409385 | erot = 1.85876363932242 | epot = -11.9226675570786 | etot = -8.53011309366233 +244000 ekin = 1.50713311675952 | erot = 1.93781479613316 | epot = -11.9750610072397 | etot = -8.53011309434701 +245000 ekin = 1.50232523408817 | erot = 1.9945308549142 | epot = -12.0269691839801 | etot = -8.53011309497775 +246000 ekin = 1.51606904510254 | erot = 2.02239007086975 | epot = -12.0685722113879 | etot = -8.53011309541558 +247000 ekin = 1.54406668998812 | erot = 2.01887471172796 | epot = -12.0930544972696 | etot = -8.53011309555354 +248000 ekin = 1.58197270416959 | erot = 1.98608525491879 | epot = -12.0981710544433 | etot = -8.53011309535488 +249000 ekin = 1.62609171467947 | erot = 1.93029875238705 | epot = -12.086503561957 | etot = -8.5301130948905 +250000 ekin = 1.67387536281804 | erot = 1.86081409573898 | epot = -12.0648025528068 | etot = -8.53011309424979 +251000 ekin = 1.7239109698586 | erot = 1.78844826295721 | epot = -12.0424723264224 | etot = -8.53011309360662 +252000 ekin = 1.775381907117 | erot = 1.72367191237892 | epot = -12.0291669125776 | etot = -8.53011309308168 +253000 ekin = 1.82754829280966 | erot = 1.67492092834061 | epot = -12.0325823139112 | etot = -8.5301130927609 +254000 ekin = 1.87961881561752 | erot = 1.64770020961706 | epot = -12.0574321179075 | etot = -8.53011309267291 +255000 ekin = 1.93045785731848 | erot = 1.64434942868997 | epot = -12.1049203788172 | etot = -8.53011309280879 +256000 ekin = 1.97849877464101 | erot = 1.66421751998728 | epot = -12.1728293877678 | etot = -8.53011309313946 +257000 ekin = 2.02175661791442 | erot = 1.70407398948181 | epot = -12.2559437010213 | etot = -8.53011309362504 +258000 ekin = 2.05791961396963 | erot = 1.75862748975079 | epot = -12.34666019794 | etot = -8.53011309421958 +259000 ekin = 2.08450645969332 | erot = 1.82109836580911 | epot = -12.4357179203747 | etot = -8.5301130948723 +260000 ekin = 2.0990728506794 | erot = 1.88382726111794 | epot = -12.5130132073272 | etot = -8.53011309552988 +261000 ekin = 2.09944572596275 | erot = 1.93893768787103 | epot = -12.5684965099607 | etot = -8.53011309612693 +262000 ekin = 2.08396569038833 | erot = 1.9790846279756 | epot = -12.5931634149729 | etot = -8.53011309660893 +263000 ekin = 2.05172676882149 | erot = 1.99820908887188 | epot = -12.5800489545523 | etot = -8.53011309685892 +264000 ekin = 2.00296719649698 | erot = 1.99283439178409 | epot = -12.5259146850339 | etot = -8.53011309675287 +265000 ekin = 1.93948872899256 | erot = 1.96339266268558 | epot = -12.4329944878823 | etot = -8.53011309620413 +266000 ekin = 1.8649439014403 | erot = 1.91505343003071 | epot = -12.3101104266342 | etot = -8.53011309516323 +267000 ekin = 1.78505719746936 | erot = 1.85721593585567 | epot = -12.1723862273119 | etot = -8.53011309398687 +268000 ekin = 1.70605852586759 | erot = 1.80175587067043 | epot = -12.0379274893381 | etot = -8.53011309280003 +269000 ekin = 1.63387234043083 | erot = 1.76055577812795 | epot = -11.924541210424 | etot = -8.53011309186518 +270000 ekin = 1.57342106955886 | erot = 1.7428100947827 | epot = -11.8463442556687 | etot = -8.53011309132713 +271000 ekin = 1.52797485202463 | erot = 1.7534108593537 | epot = -11.8114988026148 | etot = -8.53011309123648 +272000 ekin = 1.49894876525771 | erot = 1.79234603399444 | epot = -11.8214078908088 | etot = -8.53011309155661 +273000 ekin = 1.48604758198147 | erot = 1.85507402496668 | epot = -11.8712346991381 | etot = -8.53011309218999 +274000 ekin = 1.48766345157087 | erot = 1.93349346053591 | epot = -11.9512700051693 | etot = -8.53011309306249 +275000 ekin = 1.50135017863801 | erot = 2.01723774122183 | epot = -12.0487010137588 | etot = -8.53011309389898 +276000 ekin = 1.52425343307294 | erot = 2.09653669779313 | epot = -12.1509032254471 | etot = -8.530113094581 +277000 ekin = 1.55417046599772 | erot = 2.16339336358605 | epot = -12.2476769246684 | etot = -8.53011309508459 +278000 ekin = 1.58883002210849 | erot = 2.21269572879442 | epot = -12.3316388462093 | etot = -8.53011309530637 +279000 ekin = 1.62657848626988 | erot = 2.2427357529187 | epot = -12.3994273344828 | etot = -8.53011309529425 +280000 ekin = 1.66626462375805 | erot = 2.25488508621636 | epot = -12.4512628051118 | etot = -8.53011309513739 +281000 ekin = 1.70666329888323 | erot = 2.25287813756201 | epot = -12.4896545313678 | etot = -8.53011309492257 +282000 ekin = 1.74606224489453 | erot = 2.24193390477425 | epot = -12.5181092443719 | etot = -8.5301130947031 +283000 ekin = 1.78229604375805 | erot = 2.22773335199554 | epot = -12.5401424902727 | etot = -8.53011309451915 +284000 ekin = 1.81303392681924 | erot = 2.21528431694055 | epot = -12.5584313381487 | etot = -8.53011309438886 +285000 ekin = 1.83626784551407 | erot = 2.20859920573524 | epot = -12.5749801456027 | etot = -8.53011309435334 +286000 ekin = 1.8505679813094 | erot = 2.20962029353691 | epot = -12.5903013692885 | etot = -8.53011309444215 +287000 ekin = 1.85506353044408 | erot = 2.21784540833872 | epot = -12.6030220334131 | etot = -8.53011309463028 +288000 ekin = 1.84942339813604 | erot = 2.23075201933183 | epot = -12.6102885123084 | etot = -8.53011309484051 +289000 ekin = 1.83390888017438 | erot = 2.24488012942893 | epot = -12.6089021045823 | etot = -8.53011309497904 +290000 ekin = 1.80943255390731 | erot = 2.25722371529918 | epot = -12.5967693641607 | etot = -8.53011309495422 +291000 ekin = 1.77754353319189 | erot = 2.26619423186302 | epot = -12.5738508598504 | etot = -8.53011309479552 +292000 ekin = 1.74029196122747 | erot = 2.27170357096947 | epot = -12.5421086267528 | etot = -8.53011309455589 +293000 ekin = 1.69997543540441 | erot = 2.27474290666544 | epot = -12.5048314363837 | etot = -8.53011309431389 +294000 ekin = 1.65879913990757 | erot = 2.27646633894028 | epot = -12.4653785730015 | etot = -8.53011309415364 +295000 ekin = 1.61857194088063 | erot = 2.2772896553203 | epot = -12.4259746903014 | etot = -8.5301130941005 +296000 ekin = 1.58063856927687 | erot = 2.27661684716242 | epot = -12.3873685105274 | etot = -8.53011309408813 +297000 ekin = 1.54603085638188 | erot = 2.27331893745131 | epot = -12.3494628879057 | etot = -8.53011309407249 +298000 ekin = 1.51552933019819 | erot = 2.26654381109825 | epot = -12.3121862352838 | etot = -8.53011309398736 +299000 ekin = 1.4897866656468 | erot = 2.25633296635467 | epot = -12.2762327258637 | etot = -8.53011309386228 +300000 ekin = 1.46918272389837 | erot = 2.24345468614606 | epot = -12.242750503802 | etot = -8.53011309375758 +301000 ekin = 1.45354278560917 | erot = 2.22882911340837 | epot = -12.2124849927863 | etot = -8.53011309376879 +302000 ekin = 1.44183301629828 | erot = 2.21276714678466 | epot = -12.1847132569685 | etot = -8.53011309388556 +303000 ekin = 1.43225770121149 | erot = 2.1945809275263 | epot = -12.1569517228351 | etot = -8.53011309409729 +304000 ekin = 1.42259637357009 | erot = 2.17276750288833 | epot = -12.1254769707811 | etot = -8.53011309432264 +305000 ekin = 1.41064586326838 | erot = 2.14566468387999 | epot = -12.0864236416126 | etot = -8.53011309446427 +306000 ekin = 1.39473877107242 | erot = 2.11230934515746 | epot = -12.0371612106961 | etot = -8.53011309446626 +307000 ekin = 1.37401156154455 | erot = 2.07305527676002 | epot = -11.977179932614 | etot = -8.53011309430942 +308000 ekin = 1.34852470527996 | erot = 2.02957445559285 | epot = -11.908212254938 | etot = -8.53011309406523 +309000 ekin = 1.31899505489798 | erot = 1.98427269118996 | epot = -11.8333808399297 | etot = -8.53011309384175 +310000 ekin = 1.2862882665719 | erot = 1.93930156456111 | epot = -11.7557029248833 | etot = -8.53011309375026 +311000 ekin = 1.25093726244332 | erot = 1.89525998935032 | epot = -11.6763103458614 | etot = -8.5301130940678 +312000 ekin = 1.21290642809322 | erot = 1.84947048977057 | epot = -11.5924900122396 | etot = -8.53011309437579 +313000 ekin = 1.17141846112916 | erot = 1.79876682021589 | epot = -11.5002983761234 | etot = -8.5301130947783 +314000 ekin = 1.07288272942441 | erot = 1.70848696881221 | epot = -11.311482847546 | etot = -8.5301131493094 +315000 ekin = 0.929305233254205 | erot = 1.46737286493799 | epot = -10.9267911417366 | etot = -8.53011304354436 +316000 ekin = 1.33438953717469 | erot = 1.37623199915606 | epot = -11.2407347047679 | etot = -8.53011316843718 +317000 ekin = 1.40009371700333 | erot = 1.31826590785411 | epot = -11.2484727303621 | etot = -8.53011310550466 +318000 ekin = 1.43115359918425 | erot = 1.25971123043315 | epot = -11.2209779347371 | etot = -8.5301131051197 +319000 ekin = 1.45754379434943 | erot = 1.20520642772675 | epot = -11.1928633267516 | etot = -8.5301131046754 +320000 ekin = 1.48149893345698 | erot = 1.15864569690845 | epot = -11.170257734652 | etot = -8.53011310428657 +321000 ekin = 1.5051312843985 | erot = 1.12350400100625 | epot = -11.1587483894116 | etot = -8.53011310400684 +322000 ekin = 1.52997806002497 | erot = 1.10223049025935 | epot = -11.1623216541795 | etot = -8.5301131038952 +323000 ekin = 1.55672107909604 | erot = 1.09578101873819 | epot = -11.1826152017877 | etot = -8.53011310395352 +324000 ekin = 1.5851136620084 | erot = 1.10363080456445 | epot = -11.2188575707136 | etot = -8.53011310414072 +325000 ekin = 1.61412294527511 | erot = 1.12419697509005 | epot = -11.268433024751 | etot = -8.5301131043858 +326000 ekin = 1.64224941760094 | erot = 1.15551879655647 | epot = -11.3278813187727 | etot = -8.53011310461526 +327000 ekin = 1.66792915391961 | erot = 1.19590561828286 | epot = -11.3939478769664 | etot = -8.53011310476391 +328000 ekin = 1.68988361976044 | erot = 1.24442310373742 | epot = -11.4644198283235 | etot = -8.53011310482566 +329000 ekin = 1.70729453548138 | erot = 1.30088738083589 | epot = -11.5382950211518 | etot = -8.53011310483453 +330000 ekin = 1.71977920215656 | erot = 1.36542606219482 | epot = -11.6153183691918 | etot = -8.5301131048404 +331000 ekin = 1.72719948157173 | erot = 1.43788972641118 | epot = -11.6952023128938 | etot = -8.53011310491092 +332000 ekin = 1.72935048705161 | erot = 1.51741015576086 | epot = -11.7768737478651 | etot = -8.53011310505263 +333000 ekin = 1.72589292388511 | erot = 1.60231164706384 | epot = -11.8583176761888 | etot = -8.53011310523986 +334000 ekin = 1.71641096845493 | erot = 1.69042382797046 | epot = -11.9369479018436 | etot = -8.53011310541824 +335000 ekin = 1.70061954221282 | erot = 1.7796304798544 | epot = -12.0103631276007 | etot = -8.53011310553347 +336000 ekin = 1.67861266632134 | erot = 1.86835013660124 | epot = -12.0770759084893 | etot = -8.53011310556669 +337000 ekin = 1.65104084371297 | erot = 1.95564880215561 | epot = -12.136802751403 | etot = -8.53011310553446 +338000 ekin = 1.61919653971688 | erot = 2.04088006325167 | epot = -12.1901897084582 | etot = -8.53011310548962 +339000 ekin = 1.58494018858436 | erot = 2.12306951704741 | epot = -12.2381228110973 | etot = -8.53011310546556 +340000 ekin = 1.55068751498618 | erot = 2.2004569149083 | epot = -12.2812575353511 | etot = -8.53011310545662 +341000 ekin = 1.51939352315465 | erot = 2.27052960843975 | epot = -12.320036237042 | etot = -8.53011310544755 +342000 ekin = 1.4942283142269 | erot = 2.33048372011859 | epot = -12.3548251398146 | etot = -8.53011310546907 +343000 ekin = 1.47765440209276 | erot = 2.37774277923742 | epot = -12.3855102869167 | etot = -8.53011310558656 +344000 ekin = 1.47024986717826 | erot = 2.41039440931609 | epot = -12.4107573822795 | etot = -8.53011310578515 +345000 ekin = 1.47032544425693 | erot = 2.42787360990024 | epot = -12.4283121600589 | etot = -8.53011310590172 +346000 ekin = 1.47497435411031 | erot = 2.43200037641079 | epot = -12.4370878362715 | etot = -8.53011310575041 +347000 ekin = 1.48176297397304 | erot = 2.42757307622222 | epot = -12.4394491555193 | etot = -8.53011310532408 +348000 ekin = 1.48960567691712 | erot = 2.42152466454856 | epot = -12.4412434462858 | etot = -8.53011310482014 +349000 ekin = 1.49842206767709 | erot = 2.4209480121121 | epot = -12.4494831841902 | etot = -8.53011310440098 +350000 ekin = 1.50804667267274 | erot = 2.43083585672876 | epot = -12.4689956337606 | etot = -8.53011310435906 +351000 ekin = 1.5173353924427 | erot = 2.45275056185602 | epot = -12.5001990588657 | etot = -8.53011310456693 +352000 ekin = 1.52440681731839 | erot = 2.48551818836727 | epot = -12.5400381105944 | etot = -8.5301131049087 +353000 ekin = 1.52713336972915 | erot = 2.52632890408748 | epot = -12.5835753790744 | etot = -8.53011310525773 +354000 ekin = 1.523721885336 | erot = 2.57191593401525 | epot = -12.6257509248862 | etot = -8.530113105535 +355000 ekin = 1.51309115686939 | erot = 2.61929569219605 | epot = -12.6624999548052 | etot = -8.53011310573978 +356000 ekin = 1.4948333284748 | erot = 2.66580549560263 | epot = -12.6907519300001 | etot = -8.53011310592265 +357000 ekin = 1.46901113663898 | erot = 2.70863650615366 | epot = -12.7077607489347 | etot = -8.53011310614211 +358000 ekin = 1.43592917031632 | erot = 2.74427787084531 | epot = -12.7103201475703 | etot = -8.53011310640863 +359000 ekin = 1.39610164165262 | erot = 2.76842107185624 | epot = -12.6946358201661 | etot = -8.53011310665726 +360000 ekin = 1.35047672654323 | erot = 2.77663698694642 | epot = -12.6572268202617 | etot = -8.53011310677201 +361000 ekin = 1.3007661104219 | erot = 2.76564868782621 | epot = -12.5965279048983 | etot = -8.53011310665023 +362000 ekin = 1.24961928501658 | erot = 2.73457480733808 | epot = -12.5143071986218 | etot = -8.53011310626714 +363000 ekin = 1.20045386452323 | erot = 2.68545051257892 | epot = -12.4160174827948 | etot = -8.53011310569261 +364000 ekin = 1.1571026109765 | erot = 2.62295556816838 | epot = -12.3101712839462 | etot = -8.53011310480137 +365000 ekin = 1.12337541340586 | erot = 2.55368748907124 | epot = -12.2071760067595 | etot = -8.53011310428242 +366000 ekin = 1.10127753424505 | erot = 2.48317695958081 | epot = -12.1145675977507 | etot = -8.53011310392482 +367000 ekin = 1.09158671746577 | erot = 2.41562896418422 | epot = -12.0373287854036 | etot = -8.53011310375364 +368000 ekin = 1.09395460107129 | erot = 2.3536730201725 | epot = -11.9777407249954 | etot = -8.53011310375157 +369000 ekin = 1.1070702982443 | erot = 2.29842564871278 | epot = -11.9356090508318 | etot = -8.53011310387475 +370000 ekin = 1.12891021359863 | erot = 2.24980412691932 | epot = -11.9088274446084 | etot = -8.5301131040904 +371000 ekin = 1.15702393729471 | erot = 2.20683986953429 | epot = -11.8939769111781 | etot = -8.53011310434907 +372000 ekin = 1.18881512926452 | erot = 2.16808122069092 | epot = -11.8870094545668 | etot = -8.53011310461133 +373000 ekin = 1.22180472347423 | erot = 2.13193560462788 | epot = -11.8838534329442 | etot = -8.53011310484212 +374000 ekin = 1.25386446213246 | erot = 2.09696444550541 | epot = -11.8809420126508 | etot = -8.53011310501295 +375000 ekin = 1.28340735686141 | erot = 2.06212828827176 | epot = -11.8756487502356 | etot = -8.53011310510241 +376000 ekin = 1.30952081504778 | erot = 2.02696442652824 | epot = -11.866598346676 | etot = -8.53011310509994 +377000 ekin = 1.33202999726555 | erot = 1.99167753887332 | epot = -11.8538206411461 | etot = -8.53011310500719 +378000 ekin = 1.35148382625757 | erot = 1.95712256046493 | epot = -11.8387194915612 | etot = -8.53011310483868 +379000 ekin = 1.36906410242434 | erot = 1.92466782261904 | epot = -11.8238450296649 | etot = -8.53011310462152 +380000 ekin = 1.38611586817106 | erot = 1.89583861081519 | epot = -11.8120675838491 | etot = -8.53011310486282 +381000 ekin = 1.40217385032836 | erot = 1.87134526426269 | epot = -11.80363221932 | etot = -8.53011310472898 +382000 ekin = 1.41800173053803 | erot = 1.85196748545645 | epot = -11.8000823206153 | etot = -8.53011310462087 +383000 ekin = 1.43471626248222 | erot = 1.83825951701816 | epot = -11.8030888840481 | etot = -8.53011310454774 +384000 ekin = 1.45338249836618 | erot = 1.83037149004682 | epot = -11.8138670929151 | etot = -8.53011310450216 +385000 ekin = 1.4750013081334 | erot = 1.82815692745157 | epot = -11.8332713400492 | etot = -8.53011310446425 +386000 ekin = 1.50055250095182 | erot = 1.83139934862436 | epot = -11.8620649539881 | etot = -8.53011310441195 +387000 ekin = 1.53104646327023 | erot = 1.84005108459331 | epot = -11.9012106521991 | etot = -8.53011310433554 +388000 ekin = 1.56751609348646 | erot = 1.85434854378703 | epot = -11.9519777415238 | etot = -8.53011310425033 +389000 ekin = 1.61088446670257 | erot = 1.87469764896096 | epot = -12.0156952198659 | etot = -8.53011310420239 +390000 ekin = 1.66167288139561 | erot = 1.90128526221067 | epot = -12.0930712478719 | etot = -8.53011310426566 +391000 ekin = 1.71956364223701 | erot = 1.93346596746484 | epot = -12.1831427142236 | etot = -8.53011310452177 +392000 ekin = 1.78290672529534 | erot = 1.96909292130509 | epot = -12.282112751646 | etot = -8.53011310504553 +393000 ekin = 1.84827871011224 | erot = 2.00406071425975 | epot = -12.3824525302076 | etot = -8.53011310583559 +394000 ekin = 1.91039848955262 | erot = 2.03249756432822 | epot = -12.4730091606615 | etot = -8.53011310678065 +395000 ekin = 1.962650841212 | erot = 2.04794740083273 | epot = -12.5407113496889 | etot = -8.53011310764422 +396000 ekin = 1.99833003479199 | erot = 2.04548694358824 | epot = -12.5739300865163 | etot = -8.53011310813611 +397000 ekin = 2.01232505811841 | erot = 2.02401360401992 | epot = -12.5664517701974 | etot = -8.5301131080591 +398000 ekin = 2.0025230620709 | erot = 1.98743944257781 | epot = -12.5200756120825 | etot = -8.53011310743375 +399000 ekin = 1.97017185599611 | erot = 1.94392108511877 | epot = -12.4442060476074 | etot = -8.53011310649254 +400000 ekin = 1.91900875366194 | erot = 1.90345223754646 | epot = -12.3525740967518 | etot = -8.53011310554345 +401000 ekin = 1.85370867757018 | erot = 1.87511245492095 | epot = -12.2589342373083 | etot = -8.53011310481718 +402000 ekin = 1.77849786327956 | erot = 1.86519132439128 | epot = -12.1738022920757 | etot = -8.53011310440484 +403000 ekin = 1.69647765085025 | erot = 1.87662651194813 | epot = -12.103217267038 | etot = -8.5301131042396 +404000 ekin = 1.60979304525306 | erot = 1.90948179463073 | epot = -12.0493879441487 | etot = -8.5301131042649 +405000 ekin = 1.52031831979797 | erot = 1.96148591335689 | epot = -12.0119173375293 | etot = -8.53011310437441 +406000 ekin = 1.43052069773525 | erot = 2.02884810423451 | epot = -11.9894819063482 | etot = -8.53011310437844 +407000 ekin = 1.34451311630643 | erot = 2.1076266235887 | epot = -11.9822528435678 | etot = -8.53011310367264 +408000 ekin = 1.27105659597284 | erot = 2.1948612952805 | epot = -11.9960309945634 | etot = -8.5301131033101 +409000 ekin = 1.1388796616568 | erot = 2.29455518643573 | epot = -11.963547963097 | etot = -8.53011311500446 +410000 ekin = 1.06340398972402 | erot = 2.43839727640636 | epot = -12.0319143782863 | etot = -8.53011311215586 +411000 ekin = 1.12994363439476 | erot = 2.56530077013481 | epot = -12.2253575154631 | etot = -8.53011311093354 +412000 ekin = 1.18303314251998 | erot = 2.64796136756708 | epot = -12.3611076219161 | etot = -8.53011311182907 +413000 ekin = 1.26155297788784 | erot = 2.71721639006832 | epot = -12.5088824809625 | etot = -8.53011311300633 +414000 ekin = 1.35092349153842 | erot = 2.76712696986951 | epot = -12.6481635756166 | etot = -8.53011311420862 +415000 ekin = 1.43876511602559 | erot = 2.79254621486869 | epot = -12.7614244458802 | etot = -8.53011311498593 +416000 ekin = 1.51568555880285 | erot = 2.79087249527856 | epot = -12.8366711691918 | etot = -8.53011311511038 +417000 ekin = 1.57746272926947 | erot = 2.76317937782222 | epot = -12.8707552217649 | etot = -8.53011311467321 +418000 ekin = 1.62492964319063 | erot = 2.71407200335048 | epot = -12.8691147604566 | etot = -8.53011311391544 +419000 ekin = 1.66144511719922 | erot = 2.64948328985865 | epot = -12.8410415202781 | etot = -8.53011311322023 +420000 ekin = 1.69059185762129 | erot = 2.57483616462309 | epot = -12.7955411349031 | etot = -8.53011311265877 +421000 ekin = 1.7153783116834 | erot = 2.49448486929148 | epot = -12.7399762932537 | etot = -8.53011311227883 +422000 ekin = 1.73777830627883 | erot = 2.41134366235516 | epot = -12.6792350807003 | etot = -8.53011311206633 +423000 ekin = 1.7587504227613 | erot = 2.32696083577434 | epot = -12.6158243705169 | etot = -8.53011311198125 +424000 ekin = 1.77846413727057 | erot = 2.24181259775995 | epot = -12.5503898470075 | etot = -8.53011311197693 +425000 ekin = 1.79665710138905 | erot = 2.15579348528792 | epot = -12.482563698484 | etot = -8.53011311180703 +426000 ekin = 1.81317574251695 | erot = 2.0690861526638 | epot = -12.4123750070616 | etot = -8.53011311188084 +427000 ekin = 1.82711019089416 | erot = 1.98123134137793 | epot = -12.3384546441959 | etot = -8.53011311192384 +428000 ekin = 1.83751691854066 | erot = 1.89199984736615 | epot = -12.2596298778201 | etot = -8.53011311191326 +429000 ekin = 1.84368310694498 | erot = 1.8017721530282 | epot = -12.1755683718145 | etot = -8.53011311184129 +430000 ekin = 1.84519909789286 | erot = 1.71159843543995 | epot = -12.0869106450462 | etot = -8.53011311171339 +431000 ekin = 1.84198247291198 | erot = 1.62310758133244 | epot = -11.9952031657882 | etot = -8.53011311154377 +432000 ekin = 1.83426509469049 | erot = 1.53842285511833 | epot = -11.9028010611632 | etot = -8.53011311135434 +433000 ekin = 1.82255993368825 | erot = 1.46009341020954 | epot = -11.8127664550778 | etot = -8.53011311117997 +434000 ekin = 1.80751085818488 | erot = 1.39007773701991 | epot = -11.7277017062178 | etot = -8.53011311101305 +435000 ekin = 1.78989394281882 | erot = 1.32998390314058 | epot = -11.6499909568307 | etot = -8.53011311087133 +436000 ekin = 1.77056724604275 | erot = 1.28100064172295 | epot = -11.581680998535 | etot = -8.53011311076935 +437000 ekin = 1.75036829511875 | erot = 1.24377047064117 | epot = -11.5242518764766 | etot = -8.53011311071664 +438000 ekin = 1.73003454470636 | erot = 1.21832954508443 | epot = -11.4784772005177 | etot = -8.53011311072691 +439000 ekin = 1.71009916118602 | erot = 1.20407719866578 | epot = -11.4442894706321 | etot = -8.53011311078034 +440000 ekin = 1.69096600032215 | erot = 1.1997599713895 | epot = -11.4208390825825 | etot = -8.53011311087082 +441000 ekin = 1.67263636923596 | erot = 1.20336882729106 | epot = -11.4061183077354 | etot = -8.53011311120842 +442000 ekin = 1.65454003555309 | erot = 1.21209014500703 | epot = -11.396743291911 | etot = -8.53011311135084 +443000 ekin = 1.63689233561682 | erot = 1.22351444914061 | epot = -11.3905198962961 | etot = -8.53011311153863 +444000 ekin = 1.61963083194638 | erot = 1.23489712396808 | epot = -11.3846410676129 | etot = -8.53011311169845 +445000 ekin = 1.60286309976038 | erot = 1.24366705310744 | epot = -11.3766432646832 | etot = -8.53011311181542 +446000 ekin = 1.58694903183592 | erot = 1.24767642065206 | epot = -11.364738564367 | etot = -8.530113111879 +447000 ekin = 1.57243059658971 | erot = 1.24537195304266 | epot = -11.3479156615355 | etot = -8.53011311190312 +448000 ekin = 1.56000091268923 | erot = 1.23594098261579 | epot = -11.3260550071531 | etot = -8.53011311184805 +449000 ekin = 1.55055832679442 | erot = 1.21941073242742 | epot = -11.3000821709575 | etot = -8.53011311173565 +450000 ekin = 1.54505171747041 | erot = 1.19665850060475 | epot = -11.2718233296487 | etot = -8.53011311157355 +451000 ekin = 1.54440025802286 | erot = 1.16936613900785 | epot = -11.2438795084052 | etot = -8.53011311137454 +452000 ekin = 1.54941604020931 | erot = 1.13989972058501 | epot = -11.2194288719492 | etot = -8.5301131111549 +453000 ekin = 1.56073218733935 | erot = 1.11111895993793 | epot = -11.2019642583138 | etot = -8.53011311103654 +454000 ekin = 1.57840116511174 | erot = 1.08594835309889 | epot = -11.1944626290776 | etot = -8.53011311086696 +455000 ekin = 1.60199572695718 | erot = 1.067161005263 | epot = -11.1992698429505 | etot = -8.5301131107303 +456000 ekin = 1.63102931523779 | erot = 1.0573477720452 | epot = -11.2184901979352 | etot = -8.53011311065218 +457000 ekin = 1.66465491830386 | erot = 1.05859720823158 | epot = -11.2533652371723 | etot = -8.53011311063683 +458000 ekin = 1.70170935168118 | erot = 1.07231891092067 | epot = -11.3041413732889 | etot = -8.53011311068709 +459000 ekin = 1.74077940290741 | erot = 1.0991465378357 | epot = -11.370039051544 | etot = -8.53011311080086 +460000 ekin = 1.78028759701974 | erot = 1.13890397189591 | epot = -11.4493046798783 | etot = -8.53011311096265 +461000 ekin = 1.81860197243655 | erot = 1.190671028759 | epot = -11.5393861123564 | etot = -8.53011311116083 +462000 ekin = 1.85415391006496 | erot = 1.25289584357914 | epot = -11.6371628650249 | etot = -8.53011311138083 +463000 ekin = 1.88554792945735 | erot = 1.32350247179401 | epot = -11.7391635128605 | etot = -8.53011311160914 +464000 ekin = 1.91164681845957 | erot = 1.40002350523331 | epot = -11.8417834355271 | etot = -8.53011311183422 +465000 ekin = 1.93162421639016 | erot = 1.47973907160968 | epot = -11.941476400046 | etot = -8.53011311204611 +466000 ekin = 1.94498500127825 | erot = 1.55982523463663 | epot = -12.0349233481501 | etot = -8.53011311223519 +467000 ekin = 1.95156193454946 | erot = 1.63751691043975 | epot = -12.1191919573808 | etot = -8.53011311239157 +468000 ekin = 1.95150012932807 | erot = 1.71026532451013 | epot = -12.1918785663461 | etot = -8.53011311250794 +469000 ekin = 1.94523738407549 | erot = 1.77590641032492 | epot = -12.2512569069708 | etot = -8.53011311257044 +470000 ekin = 1.93348412613791 | erot = 1.83286583557274 | epot = -12.296463074288 | etot = -8.53011311257733 +471000 ekin = 1.91719298128153 | erot = 1.88021093656836 | epot = -12.3275170303833 | etot = -8.53011311253336 +472000 ekin = 1.89750254538035 | erot = 1.91763317251617 | epot = -12.3452488303456 | etot = -8.53011311244905 +473000 ekin = 1.87564239829209 | erot = 1.94536290421679 | epot = -12.3511184148537 | etot = -8.53011311234486 +474000 ekin = 1.85280042952451 | erot = 1.96399915053982 | epot = -12.3469126923062 | etot = -8.53011311224187 +475000 ekin = 1.82997212693037 | erot = 1.97434336844431 | epot = -12.334428607529 | etot = -8.53011311215432 +476000 ekin = 1.80782991664635 | erot = 1.97731520041903 | epot = -12.3152582291479 | etot = -8.53011311208248 +477000 ekin = 1.78665653477972 | erot = 1.97399991972465 | epot = -12.2907695665165 | etot = -8.53011311201214 +478000 ekin = 1.76636958091782 | erot = 1.96581401435826 | epot = -12.2622967071976 | etot = -8.53011311192151 +479000 ekin = 1.74662905135426 | erot = 1.95469632261111 | epot = -12.2314384857597 | etot = -8.5301131117943 +480000 ekin = 1.7269843787855 | erot = 1.94318876795314 | epot = -12.2002862583696 | etot = -8.53011311163097 +481000 ekin = 1.70700474377776 | erot = 1.93430214048104 | epot = -12.1714199957112 | etot = -8.53011311145243 +482000 ekin = 1.68635525357164 | erot = 1.93116021407784 | epot = -12.1476285789408 | etot = -8.53011311129136 +483000 ekin = 1.66481678021318 | erot = 1.9365211816136 | epot = -12.1314510730077 | etot = -8.53011311118095 +484000 ekin = 1.6422770599313 | erot = 1.95232513146263 | epot = -12.1247153025367 | etot = -8.53011311114272 +485000 ekin = 1.619015620803 | erot = 1.97931073969716 | epot = -12.1284394716114 | etot = -8.53011311111128 +486000 ekin = 1.59577228279478 | erot = 2.01691499833533 | epot = -12.1428003923546 | etot = -8.53011311122449 +487000 ekin = 1.57269760731357 | erot = 2.06349128122684 | epot = -12.16630200002 | etot = -8.53011311147963 +488000 ekin = 1.54979615320087 | erot = 2.11629853286408 | epot = -12.1962077977383 | etot = -8.53011311167333 +489000 ekin = 1.52793571892999 | erot = 2.17194986393337 | epot = -12.2299986947161 | etot = -8.5301131118527 +490000 ekin = 1.50872304469661 | erot = 2.22662776560131 | epot = -12.2654639222937 | etot = -8.53011311199583 +491000 ekin = 1.49451121745273 | erot = 2.27632252256859 | epot = -12.3009468521205 | etot = -8.53011311209918 +492000 ekin = 1.48823109410857 | erot = 2.31702824482369 | epot = -12.3353724511152 | etot = -8.53011311218297 +493000 ekin = 1.4951831820869 | erot = 2.34597345237573 | epot = -12.3712697461163 | etot = -8.53011311165363 +494000 ekin = 1.51845501165305 | erot = 2.36107283299099 | epot = -12.4096409568393 | etot = -8.53011311219529 +495000 ekin = 1.55341225536275 | erot = 2.35806327093511 | epot = -12.4415886369885 | etot = -8.5301131106906 +496000 ekin = 1.60682048121588 | erot = 2.33406723049124 | epot = -12.4710008246463 | etot = -8.5301131129392 +497000 ekin = 1.66595753311319 | erot = 2.29001283524094 | epot = -12.4860834812872 | etot = -8.5301131129331 +498000 ekin = 1.73079985975399 | erot = 2.22455469202947 | epot = -12.4854676647277 | etot = -8.53011311294429 +499000 ekin = 1.79938231062206 | erot = 2.13975923972116 | epot = -12.4692546631759 | etot = -8.53011311283265 +500000 ekin = 1.864590788894 | erot = 2.04085817003559 | epot = -12.4355620715547 | etot = -8.53011311262514 +501000 ekin = 1.92273434829387 | erot = 1.93494769032325 | epot = -12.3877951508618 | etot = -8.53011311224467 +502000 ekin = 1.97166638933671 | erot = 1.83018302875813 | epot = -12.3319625299061 | etot = -8.53011311181124 +503000 ekin = 2.01030983362468 | erot = 1.73409537514378 | epot = -12.274518320111 | etot = -8.53011311134249 +504000 ekin = 2.03852387655111 | erot = 1.65386645968326 | epot = -12.2225034471818 | etot = -8.53011311094747 +505000 ekin = 2.0567214388878 | erot = 1.59516954319063 | epot = -12.1820040927721 | etot = -8.53011311069366 +506000 ekin = 2.0654132236812 | erot = 1.56133329123323 | epot = -12.1568596255387 | etot = -8.53011311062431 +507000 ekin = 2.06489683745696 | erot = 1.5529868320159 | epot = -12.1479967802301 | etot = -8.53011311075727 +508000 ekin = 2.05510409506943 | erot = 1.56796083678471 | epot = -12.1531780429361 | etot = -8.53011311108195 +509000 ekin = 2.03562755334453 | erot = 1.60146413116227 | epot = -12.167204796061 | etot = -8.5301131115542 +510000 ekin = 2.00592908360857 | erot = 1.64659845424657 | epot = -12.1826406499481 | etot = -8.53011311209294 +511000 ekin = 1.96569680010841 | erot = 1.69527026509092 | epot = -12.1910801777868 | etot = -8.53011311258751 +512000 ekin = 1.91525552529987 | erot = 1.73945419950455 | epot = -12.1848228377285 | etot = -8.53011311292405 +513000 ekin = 1.85587746892691 | erot = 1.77257277561938 | epot = -12.1585633575704 | etot = -8.53011311302411 +514000 ekin = 1.78983987133691 | erot = 1.79060149181125 | epot = -12.110554476023 | etot = -8.53011311287486 +515000 ekin = 1.7201712959039 | erot = 1.79254120106384 | epot = -12.0428256094973 | etot = -8.53011311252956 +516000 ekin = 1.65040042949212 | erot = 1.7804348091573 | epot = -11.9609483505847 | etot = -8.53011311193526 +517000 ekin = 1.5840406801366 | erot = 1.75852731252202 | epot = -11.8726811041166 | etot = -8.53011311145803 +518000 ekin = 1.52414481736526 | erot = 1.73170053428619 | epot = -11.7859584626037 | etot = -8.53011311095221 +519000 ekin = 1.4736679692459 | erot = 1.70507688462286 | epot = -11.7088579644883 | etot = -8.5301131106195 +520000 ekin = 1.43365378179093 | erot = 1.68280907302155 | epot = -11.6465759651473 | etot = -8.53011311033478 +521000 ekin = 1.40489785043186 | erot = 1.66827026613465 | epot = -11.6032812266512 | etot = -8.53011311008469 +522000 ekin = 1.38811259815129 | erot = 1.66372628765001 | epot = -11.5819519960218 | etot = -8.53011311022052 +523000 ekin = 1.38336778489754 | erot = 1.66945534863506 | epot = -11.5829362436293 | etot = -8.53011311009666 +524000 ekin = 1.3913126502426 | erot = 1.68543796398208 | epot = -11.6068637243459 | etot = -8.53011311012124 +525000 ekin = 1.41205700478085 | erot = 1.71025646512686 | epot = -11.6524265802503 | etot = -8.53011311034254 +526000 ekin = 1.44455820367828 | erot = 1.74084872886512 | epot = -11.715520043306 | etot = -8.53011311076257 +527000 ekin = 1.48642955052526 | erot = 1.77280714510033 | epot = -11.7893498069451 | etot = -8.53011311131948 +528000 ekin = 1.53418163870598 | erot = 1.80110112524649 | epot = -11.8653958758489 | etot = -8.53011311189648 +529000 ekin = 1.58386362601508 | erot = 1.82112172078969 | epot = -11.9350984591607 | etot = -8.53011311235592 +530000 ekin = 1.63189696415197 | erot = 1.82978202391273 | epot = -11.9917921006499 | etot = -8.53011311258521 +531000 ekin = 1.67581590192871 | erot = 1.82633306141955 | epot = -12.0322620756572 | etot = -8.53011311230891 +532000 ekin = 1.71585538236368 | erot = 1.8152091032606 | epot = -12.0611775978011 | etot = -8.53011311217683 +533000 ekin = 1.75284097660429 | erot = 1.80146596915312 | epot = -12.0844200576796 | etot = -8.53011311192222 +534000 ekin = 1.78745390743137 | erot = 1.7886931599987 | epot = -12.1062601791015 | etot = -8.53011311167139 +535000 ekin = 1.82065038126921 | erot = 1.7802759175367 | epot = -12.1310394103311 | etot = -8.53011311152523 +536000 ekin = 1.85299611868502 | erot = 1.77858522849865 | epot = -12.1616944587272 | etot = -8.53011311154351 +537000 ekin = 1.88407496144919 | erot = 1.7842808712656 | epot = -12.1984689444174 | etot = -8.53011311170263 +538000 ekin = 1.91279454454315 | erot = 1.79686892930563 | epot = -12.2397765856348 | etot = -8.53011311178604 +539000 ekin = 1.93839394839843 | erot = 1.81622314391844 | epot = -12.284730204236 | etot = -8.53011311191909 +540000 ekin = 1.95998962534122 | erot = 1.84168603210851 | epot = -12.3317887694937 | etot = -8.53011311204393 +541000 ekin = 1.97685104517971 | erot = 1.8723442627802 | epot = -12.3793084201316 | etot = -8.53011311217171 +542000 ekin = 1.98798216003657 | erot = 1.90711972836194 | epot = -12.4252150005635 | etot = -8.53011311216495 +543000 ekin = 1.99396475053246 | erot = 1.94557694619036 | epot = -12.4696548087837 | etot = -8.53011311206087 +544000 ekin = 1.99659195335123 | erot = 1.98768793525312 | epot = -12.5143930004997 | etot = -8.53011311189537 +545000 ekin = 1.99841939299989 | erot = 2.03351546469238 | epot = -12.5620479694254 | etot = -8.53011311173315 +546000 ekin = 2.00223379009079 | erot = 2.08278239430349 | epot = -12.6151292960425 | etot = -8.53011311164824 +547000 ekin = 2.01043375036443 | erot = 2.13441666464114 | epot = -12.6749635267018 | etot = -8.53011311169627 +548000 ekin = 2.0245414253266 | erot = 2.18636947292862 | epot = -12.7410240101681 | etot = -8.5301131119129 +549000 ekin = 2.04472650265624 | erot = 2.23524716352582 | epot = -12.8100867784639 | etot = -8.53011311228183 +550000 ekin = 2.06971706084401 | erot = 2.27669143350054 | epot = -12.876521607101 | etot = -8.53011311275642 +551000 ekin = 2.09694987343936 | erot = 2.30602592213695 | epot = -12.9330889088384 | etot = -8.53011311326205 +552000 ekin = 2.1228812376554 | erot = 2.31896388909875 | epot = -12.9719582404603 | etot = -8.53011311370618 +553000 ekin = 2.14351313995611 | erot = 2.31240753793797 | epot = -12.9860337918876 | etot = -8.53011311399348 +554000 ekin = 2.15523965908159 | erot = 2.28547313898784 | epot = -12.9708259121345 | etot = -8.53011311406508 +555000 ekin = 2.15534485411163 | erot = 2.23961985935309 | epot = -12.9250778273638 | etot = -8.53011311389909 +556000 ekin = 2.14242415869529 | erot = 2.17853141058563 | epot = -12.8510686828054 | etot = -8.53011311352449 +557000 ekin = 2.11652525560679 | erot = 2.10755901122257 | epot = -12.75419737984 | etot = -8.5301131130106 +558000 ekin = 2.07899262360386 | erot = 2.03287016334017 | epot = -12.6419758993878 | etot = -8.53011311244374 +559000 ekin = 2.03209525707211 | erot = 1.96055588826955 | epot = -12.5227642572441 | etot = -8.53011311190243 +560000 ekin = 1.97856970493465 | erot = 1.89593544894508 | epot = -12.4046182653117 | etot = -8.53011311143199 +561000 ekin = 1.92120586059386 | erot = 1.84318662679696 | epot = -12.2945055984625 | etot = -8.53011311107173 +562000 ekin = 1.86248053378004 | erot = 1.80525111362544 | epot = -12.197844758219 | etot = -8.53011311081349 +563000 ekin = 1.80440566029618 | erot = 1.78397358726431 | epot = -12.1184923582089 | etot = -8.53011311064843 +564000 ekin = 1.74859757239829 | erot = 1.78025486278517 | epot = -12.0589655457327 | etot = -8.53011311054927 +565000 ekin = 1.69697420507052 | erot = 1.79398971152847 | epot = -12.0210770271823 | etot = -8.53011311058327 +566000 ekin = 1.64969612949923 | erot = 1.8240502634005 | epot = -12.0038595036696 | etot = -8.53011311076992 +567000 ekin = 1.60592346389383 | erot = 1.86815174766682 | epot = -12.0041883226195 | etot = -8.53011311105886 +568000 ekin = 1.56447342355498 | erot = 1.92295106518469 | epot = -12.0175376000187 | etot = -8.53011311127902 +569000 ekin = 1.5249189399064 | erot = 1.98481672432871 | epot = -12.0398487760184 | etot = -8.53011311178333 +570000 ekin = 1.48563885354576 | erot = 2.0478979596709 | epot = -12.0636499254993 | etot = -8.53011311228265 +571000 ekin = 1.44514780819736 | erot = 2.10567642130719 | epot = -12.0809373422362 | etot = -8.53011311273169 +572000 ekin = 1.40265340711092 | erot = 2.15189441844465 | epot = -12.0846609385903 | etot = -8.53011311303474 +573000 ekin = 1.35831475976892 | erot = 2.18135236040197 | epot = -12.0697802333399 | etot = -8.53011311316902 +574000 ekin = 1.31325665398436 | erot = 2.19054857027259 | epot = -12.0339183373723 | etot = -8.53011311311537 +575000 ekin = 1.26941751353119 | erot = 2.17808969341363 | epot = -11.9776203199862 | etot = -8.53011311304134 +576000 ekin = 1.22896606046371 | erot = 2.14379444928078 | epot = -11.9028736225264 | etot = -8.53011311278191 +577000 ekin = 1.1939318542458 | erot = 2.08947552578693 | epot = -11.8135204923656 | etot = -8.53011311233291 +578000 ekin = 1.16652110217761 | erot = 2.01971345754074 | epot = -11.7163476715532 | etot = -8.53011311183482 +579000 ekin = 1.1485590785822 | erot = 1.94028096237221 | epot = -11.6189531523097 | etot = -8.53011311135534 +580000 ekin = 1.14121418715078 | erot = 1.85735567591289 | epot = -11.5286829740217 | etot = -8.53011311095804 +581000 ekin = 1.14478819464287 | erot = 1.77673557403154 | epot = -11.4516368793669 | etot = -8.53011311069244 +582000 ekin = 1.15860725309894 | erot = 1.70317164276424 | epot = -11.3918920064496 | etot = -8.5301131105864 +583000 ekin = 1.18104542316549 | erot = 1.63989823948895 | epot = -11.3510567732975 | etot = -8.53011311064311 +584000 ekin = 1.20969611011658 | erot = 1.58840206182349 | epot = -11.3282112827813 | etot = -8.53011311084127 +585000 ekin = 1.24168069892109 | erot = 1.54843600705662 | epot = -11.3202298171165 | etot = -8.53011311113879 +586000 ekin = 1.27405468400613 | erot = 1.51825728966608 | epot = -11.3224250851521 | etot = -8.53011311147993 +587000 ekin = 1.30424737194037 | erot = 1.49504623590991 | epot = -11.3294067196548 | etot = -8.53011311180455 +588000 ekin = 1.33045790147737 | erot = 1.47543949669353 | epot = -11.3360105102291 | etot = -8.53011311205818 +589000 ekin = 1.35193228855807 | erot = 1.45609131903373 | epot = -11.338136719795 | etot = -8.53011311220317 +590000 ekin = 1.36906373532047 | erot = 1.43416814795119 | epot = -11.3333449954962 | etot = -8.53011311222451 +591000 ekin = 1.38329049900968 | erot = 1.40769463797985 | epot = -11.3210982491223 | etot = -8.53011311213273 +592000 ekin = 1.396805266251 | erot = 1.37570509646141 | epot = -11.3026234746724 | etot = -8.53011311195998 +593000 ekin = 1.41212834899936 | erot = 1.33820418779995 | epot = -11.2804456485499 | etot = -8.53011311175062 +594000 ekin = 1.43162615781701 | erot = 1.29598641795047 | epot = -11.2577256873175 | etot = -8.53011311155 +595000 ekin = 1.45706677221587 | erot = 1.25039113233439 | epot = -11.2375710159443 | etot = -8.53011311139409 +596000 ekin = 1.48935058064536 | erot = 1.20330184638127 | epot = -11.2227655382613 | etot = -8.53011311123466 +597000 ekin = 1.52837107420443 | erot = 1.15683058607257 | epot = -11.2153147714756 | etot = -8.53011311119857 +598000 ekin = 1.57294993725619 | erot = 1.11287817710978 | epot = -11.2159412255837 | etot = -8.53011311121776 +599000 ekin = 1.62105272043967 | erot = 1.07333264838314 | epot = -11.2244984800949 | etot = -8.53011311127213 +600000 ekin = 1.67007785978922 | erot = 1.04007259181364 | epot = -11.2402635629416 | etot = -8.53011311133876 +601000 ekin = 1.71718069772722 | erot = 1.0149775707719 | epot = -11.2622713798956 | etot = -8.53011311139647 +602000 ekin = 1.75956754279139 | erot = 0.99992837746411 | epot = -11.2896090316937 | etot = -8.53011311143815 +603000 ekin = 1.79477210700428 | erot = 0.996719273891467 | epot = -11.3216044923485 | etot = -8.53011311145271 +604000 ekin = 1.82082157915429 | erot = 1.00697983034891 | epot = -11.3579145210169 | etot = -8.5301131115137 +605000 ekin = 1.83582223390883 | erot = 1.03147611611613 | epot = -11.3974114615132 | etot = -8.53011311148824 +606000 ekin = 1.83871408516499 | erot = 1.07115549981242 | epot = -11.439982696236 | etot = -8.5301131112586 +607000 ekin = 1.83011347633852 | erot = 1.12647121092001 | epot = -11.4866977985863 | etot = -8.53011311132778 +608000 ekin = 1.81023941949276 | erot = 1.19707781562292 | epot = -11.537430346519 | etot = -8.53011311140329 +609000 ekin = 1.77867265022505 | erot = 1.28228554240803 | epot = -11.5910713041181 | etot = -8.53011311148498 +610000 ekin = 1.73547793526389 | erot = 1.38091511478385 | epot = -11.6465061616115 | etot = -8.53011311156377 +611000 ekin = 1.68128247270621 | erot = 1.49134780300283 | epot = -11.7027433873325 | etot = -8.53011311162347 +612000 ekin = 1.61741095621286 | erot = 1.61161456404272 | epot = -11.7591386319015 | etot = -8.53011311164596 +613000 ekin = 1.54603198035631 | erot = 1.73948721912843 | epot = -11.8156323111056 | etot = -8.53011311162087 +614000 ekin = 1.47024512206181 | erot = 1.8724902221456 | epot = -11.872848455891 | etot = -8.53011311168358 +615000 ekin = 1.39417329365892 | erot = 2.00621352659441 | epot = -11.9304999319609 | etot = -8.53011311170756 +616000 ekin = 1.32190082986828 | erot = 2.13583847738475 | epot = -11.9878524190112 | etot = -8.53011311175813 +617000 ekin = 1.25724259787289 | erot = 2.25683214183905 | epot = -12.0441878515868 | etot = -8.53011311187485 +618000 ekin = 1.20346368462638 | erot = 2.36421640891954 | epot = -12.0977932056336 | etot = -8.53011311208768 +619000 ekin = 1.1627837357725 | erot = 2.45267600797282 | epot = -12.1455728561386 | etot = -8.53011311239324 +620000 ekin = 1.13605929309554 | erot = 2.51695592468145 | epot = -12.183128330526 | etot = -8.53011311274904 +621000 ekin = 1.12273498782525 | erot = 2.55258324879902 | epot = -12.2054313496935 | etot = -8.53011311306925 +622000 ekin = 1.12111468632864 | erot = 2.55686207165221 | epot = -12.2080898712278 | etot = -8.53011311324693 +623000 ekin = 1.12887388451623 | erot = 2.5298951115885 | epot = -12.1888821092945 | etot = -8.53011311318977 +624000 ekin = 1.14366711340987 | erot = 2.47526890170239 | epot = -12.1490491279694 | etot = -8.53011311285711 +625000 ekin = 1.1636533326709 | erot = 2.40007033438096 | epot = -12.093836779329 | etot = -8.53011311227714 +626000 ekin = 1.18777968891899 | erot = 2.31409540899725 | epot = -12.0319882094711 | etot = -8.53011311155485 +627000 ekin = 1.21575247624791 | erot = 2.22841508882612 | epot = -11.9742806758914 | etot = -8.53011311081738 +628000 ekin = 1.2477770134495 | erot = 2.15375689268861 | epot = -11.931647016327 | etot = -8.53011311018884 +629000 ekin = 1.28416743272501 | erot = 2.09907855914796 | epot = -11.9133591016357 | etot = -8.53011310976274 +630000 ekin = 1.32495360490945 | erot = 2.07058701615122 | epot = -11.9256537306572 | etot = -8.53011310959653 +631000 ekin = 1.36955506517005 | erot = 2.07123416092344 | epot = -11.9709023358059 | etot = -8.53011310971242 +632000 ekin = 1.4166041198013 | erot = 2.10067869857442 | epot = -12.0473959281377 | etot = -8.530113109762 +633000 ekin = 1.46471660335347 | erot = 2.15728920672483 | epot = -12.1521189203209 | etot = -8.53011311024257 +634000 ekin = 1.51164233306884 | erot = 2.2367775584158 | epot = -12.2785330023773 | etot = -8.53011311089267 +635000 ekin = 1.55431486763314 | erot = 2.33246650107505 | epot = -12.4168944815982 | etot = -8.53011311289006 +636000 ekin = 1.58749795609154 | erot = 2.4328941500499 | epot = -12.5505052200478 | etot = -8.53011311390632 +637000 ekin = 1.60559044462006 | erot = 2.52510908161638 | epot = -12.6608126409127 | etot = -8.53011311467626 +638000 ekin = 1.60593314362082 | erot = 2.60108258773354 | epot = -12.7371288464172 | etot = -8.53011311506288 +639000 ekin = 1.58800768941235 | erot = 2.6561269465598 | epot = -12.7742477510085 | etot = -8.53011311503639 +640000 ekin = 1.55357432529951 | erot = 2.68914087075556 | epot = -12.7728283107735 | etot = -8.53011311471843 +641000 ekin = 1.50594258809282 | erot = 2.70186118673738 | epot = -12.7379168890354 | etot = -8.53011311420525 +642000 ekin = 1.4493146246673 | erot = 2.69765625484718 | epot = -12.6770839931786 | etot = -8.53011311366408 +643000 ekin = 1.38808387570727 | erot = 2.68019687245386 | epot = -12.5983938613618 | etot = -8.53011311320068 +644000 ekin = 1.32616709545583 | erot = 2.65251028989558 | epot = -12.5087904982175 | etot = -8.53011311286604 +645000 ekin = 1.26675082972023 | erot = 2.61647581101387 | epot = -12.4133397533956 | etot = -8.53011311266147 +646000 ekin = 1.21233854698878 | erot = 2.5727411282426 | epot = -12.3151927877818 | etot = -8.53011311255044 +647000 ekin = 1.16530705825035 | erot = 2.52174625415196 | epot = -12.2171664245199 | etot = -8.53011311211762 +648000 ekin = 1.12796239478171 | erot = 2.46431327603586 | epot = -12.1223887830015 | etot = -8.53011311218397 +649000 ekin = 1.10135546654711 | erot = 2.39865320680352 | epot = -12.0301217854869 | etot = -8.53011311213631 +650000 ekin = 1.08691260033598 | erot = 2.32393477718293 | epot = -11.9409604894932 | etot = -8.5301131119743 +651000 ekin = 1.08628079617365 | erot = 2.24073961889261 | epot = -11.8571335268201 | etot = -8.53011311175385 +652000 ekin = 1.10075131989762 | erot = 2.15085977534316 | epot = -11.7817242068004 | etot = -8.53011311155963 +653000 ekin = 1.13059734564037 | erot = 2.05677047635677 | epot = -11.717480933456 | etot = -8.53011311145884 +654000 ekin = 1.17466906493285 | erot = 1.96105944319222 | epot = -11.6658416195931 | etot = -8.53011311146804 +655000 ekin = 1.23047347719944 | erot = 1.86606271803509 | epot = -11.6266493067855 | etot = -8.53011311155101 +656000 ekin = 1.29470000776986 | erot = 1.77378178163835 | epot = -11.5985949010552 | etot = -8.53011311164695 +657000 ekin = 1.36393161429671 | erot = 1.68598333614943 | epot = -11.5800280621511 | etot = -8.53011311170499 +658000 ekin = 1.46427470172726 | erot = 1.5177215741261 | epot = -11.5121093881332 | etot = -8.53011311227979 +659000 ekin = 1.64802750935634 | erot = 1.39327336691684 | epot = -11.5714140170961 | etot = -8.53011314082295 +660000 ekin = 1.73185850255149 | erot = 1.32954115948652 | epot = -11.5915127822348 | etot = -8.53011312019675 +661000 ekin = 1.80627684678466 | erot = 1.27623279770698 | epot = -11.6126227646805 | etot = -8.53011312018888 +662000 ekin = 1.87475382730263 | erot = 1.23350073993935 | epot = -11.6383676874372 | etot = -8.53011312019518 +663000 ekin = 1.93633534014241 | erot = 1.2017144119124 | epot = -11.6681628722826 | etot = -8.53011312022775 +664000 ekin = 1.99014964299795 | erot = 1.18083533499367 | epot = -11.7010980982835 | etot = -8.53011312029191 +665000 ekin = 2.03529479419155 | erot = 1.17046521672532 | epot = -11.7358731313024 | etot = -8.53011312038551 +666000 ekin = 2.07079068065876 | erot = 1.16992318050786 | epot = -11.7708269816687 | etot = -8.53011312050209 +667000 ekin = 2.09559163007541 | erot = 1.1783355345629 | epot = -11.8040402852701 | etot = -8.53011312063184 +668000 ekin = 2.10864748670405 | erot = 1.19472204260561 | epot = -11.8334826500739 | etot = -8.53011312076428 +669000 ekin = 2.10899520332087 | erot = 1.21806343010287 | epot = -11.8571717543145 | etot = -8.53011312089073 +670000 ekin = 2.09586141353625 | erot = 1.24733872817599 | epot = -11.8733132627168 | etot = -8.5301131210046 +671000 ekin = 2.06876278708906 | erot = 1.28153124625808 | epot = -11.880407154448 | etot = -8.53011312110084 +672000 ekin = 2.0276059501653 | erot = 1.3196174560483 | epot = -11.8773365273852 | etot = -8.53011312117159 +673000 ekin = 1.97280574594745 | erot = 1.36056605412265 | epot = -11.8634849212729 | etot = -8.53011312120279 +674000 ekin = 1.90544539353419 | erot = 1.40337348376535 | epot = -11.8389319984731 | etot = -8.53011312117355 +675000 ekin = 1.82748035867474 | erot = 1.44714139190333 | epot = -11.8047348716393 | etot = -8.53011312106128 +676000 ekin = 1.74193854031676 | erot = 1.49116973847737 | epot = -11.7632213996459 | etot = -8.53011312085182 +677000 ekin = 1.65301515487123 | erot = 1.53501856941789 | epot = -11.7181468448415 | etot = -8.53011312055241 +678000 ekin = 1.56597364723133 | erot = 1.57850581645678 | epot = -11.6745925833905 | etot = -8.5301131197024 +679000 ekin = 1.48964066739432 | erot = 1.62216732403317 | epot = -11.6419211112285 | etot = -8.53011311980098 +680000 ekin = 1.4147411199256 | erot = 1.66316827970309 | epot = -11.6080225227317 | etot = -8.53011312310305 +681000 ekin = 1.3875618080588 | erot = 1.70006441988288 | epot = -11.6177393496906 | etot = -8.53011312174889 +682000 ekin = 1.41176839058291 | erot = 1.74149456084656 | epot = -11.6833760731068 | etot = -8.53011312167729 +683000 ekin = 1.43478590176895 | erot = 1.78362921085527 | epot = -11.7485282340794 | etot = -8.53011312145515 +684000 ekin = 1.47724360908045 | erot = 1.82441599451412 | epot = -11.8317727257719 | etot = -8.53011312217729 +685000 ekin = 1.53305607829824 | erot = 1.86370343685993 | epot = -11.926872637478 | etot = -8.53011312231985 +686000 ekin = 1.59999203694875 | erot = 1.9011732086841 | epot = -12.0312783681585 | etot = -8.53011312252567 +687000 ekin = 1.67585532676464 | erot = 1.93616514337617 | epot = -12.1421335928733 | etot = -8.53011312273246 +688000 ekin = 1.75824359228375 | erot = 1.96747116979292 | epot = -12.2558278850981 | etot = -8.53011312302143 +689000 ekin = 1.84428806108725 | erot = 1.99331990890081 | epot = -12.3677210933695 | etot = -8.53011312338147 +690000 ekin = 1.93038830486633 | erot = 2.01163201955911 | epot = -12.4721334481869 | etot = -8.53011312376144 +691000 ekin = 2.0124388123945 | erot = 2.02053622467935 | epot = -12.5630881611624 | etot = -8.53011312408858 +692000 ekin = 2.08628029306208 | erot = 2.01896054468879 | epot = -12.6353539620508 | etot = -8.53011312429993 +693000 ekin = 2.14819565615959 | erot = 2.00704872932862 | epot = -12.6853575098564 | etot = -8.53011312436814 +694000 ekin = 2.19527915053153 | erot = 1.98620471484385 | epot = -12.7115969896857 | etot = -8.5301131243103 +695000 ekin = 2.22558662018778 | erot = 1.95872876713241 | epot = -12.7144285114969 | etot = -8.53011312417675 +696000 ekin = 2.23807939045553 | erot = 1.92719459918016 | epot = -12.6953871136602 | etot = -8.53011312402447 +697000 ekin = 2.23245491258329 | erot = 1.89382427550433 | epot = -12.6563923119805 | etot = -8.5301131238929 +698000 ekin = 2.2089816604532 | erot = 1.8600944710324 | epot = -12.5991892552706 | etot = -8.53011312378496 +699000 ekin = 2.16842192914749 | erot = 1.82670876840315 | epot = -12.5252438212447 | etot = -8.53011312369402 +700000 ekin = 2.1120671807926 | erot = 1.79377149364922 | epot = -12.4359517980202 | etot = -8.53011312357841 +701000 ekin = 2.04183510229625 | erot = 1.76109647800035 | epot = -12.3330447037266 | etot = -8.53011312342996 +702000 ekin = 1.96030636909966 | erot = 1.72840134028024 | epot = -12.2188208326276 | etot = -8.5301131232477 +703000 ekin = 1.87071986577536 | erot = 1.6952969552183 | epot = -12.0961299440358 | etot = -8.53011312304212 +704000 ekin = 1.77689930889829 | erot = 1.66110577654282 | epot = -11.9681182082892 | etot = -8.53011312284807 +705000 ekin = 1.68305722563238 | erot = 1.62461573120443 | epot = -11.8377860795203 | etot = -8.53011312268345 +706000 ekin = 1.59370733728226 | erot = 1.58419230641528 | epot = -11.7080127662202 | etot = -8.5301131225227 +707000 ekin = 1.51408760176651 | erot = 1.53852435758473 | epot = -11.5827250817869 | etot = -8.53011312243563 +708000 ekin = 1.44811612149248 | erot = 1.48556130219114 | epot = -11.4637905459439 | etot = -8.53011312226029 +709000 ekin = 1.39918507089688 | erot = 1.42450216554722 | epot = -11.3538003584281 | etot = -8.53011312198401 +710000 ekin = 1.37013904497115 | erot = 1.35650265897742 | epot = -11.256754825589 | etot = -8.53011312164041 +711000 ekin = 1.36293784709674 | erot = 1.28452294872962 | epot = -11.1775739171295 | etot = -8.53011312130316 +712000 ekin = 1.37810571333588 | erot = 1.2127592676919 | epot = -11.1209781019676 | etot = -8.53011312093986 +713000 ekin = 1.41539111505309 | erot = 1.14625285129577 | epot = -11.0917570870448 | etot = -8.53011312069598 +714000 ekin = 1.47330237309178 | erot = 1.09011154670301 | epot = -11.0935270405112 | etot = -8.53011312071644 +715000 ekin = 1.54871417395516 | erot = 1.04700633006755 | epot = -11.1258336248975 | etot = -8.5301131208748 +716000 ekin = 1.63763638282486 | erot = 1.01816315231564 | epot = -11.1859126562753 | etot = -8.53011312113476 +717000 ekin = 1.73566547227376 | erot = 1.00365944746866 | epot = -11.2694380412044 | etot = -8.53011312146196 +718000 ekin = 1.83830978286523 | erot = 1.00261452541088 | epot = -11.3710374301057 | etot = -8.53011312182958 +719000 ekin = 1.94121801684452 | erot = 1.0133761809921 | epot = -11.4847073200566 | etot = -8.53011312221999 +720000 ekin = 2.04031989968954 | erot = 1.03367563292332 | epot = -11.604108655233 | etot = -8.53011312262012 +721000 ekin = 2.13191426653015 | erot = 1.06076519451637 | epot = -11.722792584063 | etot = -8.53011312301647 +722000 ekin = 2.21272563481609 | erot = 1.09108188128938 | epot = -11.8339206397532 | etot = -8.53011312364771 +723000 ekin = 2.2798049753879 | erot = 1.11988309830396 | epot = -11.929801197716 | etot = -8.53011312402416 +724000 ekin = 2.3307445888961 | erot = 1.14401404987743 | epot = -12.0048717630069 | etot = -8.5301131242334 +725000 ekin = 2.36404026188201 | erot = 1.16137515756009 | epot = -12.0555285437483 | etot = -8.53011312430622 +726000 ekin = 2.37921817082508 | erot = 1.17112079794218 | epot = -12.0804520929998 | etot = -8.53011312423249 +727000 ekin = 2.37683377543891 | erot = 1.17363131591717 | epot = -12.0805782153761 | etot = -8.53011312402005 +728000 ekin = 2.35838505906028 | erot = 1.17045679634781 | epot = -12.0589549791114 | etot = -8.53011312370335 +729000 ekin = 2.32610613432665 | erot = 1.16404528413303 | epot = -12.0202645417809 | etot = -8.53011312332125 +730000 ekin = 2.28270056428477 | erot = 1.15738479164984 | epot = -11.9701984788577 | etot = -8.53011312292305 +731000 ekin = 2.23120367719957 | erot = 1.15355872123693 | epot = -11.9148755209369 | etot = -8.53011312250044 +732000 ekin = 2.17470227950519 | erot = 1.15522777871328 | epot = -11.860043180425 | etot = -8.53011312220656 +733000 ekin = 2.11571523135208 | erot = 1.16431239937464 | epot = -11.8101407526929 | etot = -8.5301131219662 +734000 ekin = 2.05656428237398 | erot = 1.18217764585023 | epot = -11.7688550500147 | etot = -8.53011312179045 +735000 ekin = 1.99938712969537 | erot = 1.20940907181223 | epot = -11.738909323183 | etot = -8.5301131216754 +736000 ekin = 1.94615450236175 | erot = 1.24582378056569 | epot = -11.7220914045417 | etot = -8.53011312161425 +737000 ekin = 1.89868408610683 | erot = 1.29054728244519 | epot = -11.7193444901531 | etot = -8.53011312160107 +738000 ekin = 1.85863300402756 | erot = 1.34211072230266 | epot = -11.7308568479626 | etot = -8.53011312163242 +739000 ekin = 1.82745784099844 | erot = 1.39854613746744 | epot = -11.7561171001749 | etot = -8.53011312170898 +740000 ekin = 1.80633906933064 | erot = 1.45733644211004 | epot = -11.7937886333365 | etot = -8.53011312189581 +741000 ekin = 1.79607780005903 | erot = 1.51536575546117 | epot = -11.8415566775994 | etot = -8.53011312207919 +742000 ekin = 1.79696493224339 | erot = 1.56951628226599 | epot = -11.8965943368904 | etot = -8.53011312238097 +743000 ekin = 1.80846594326523 | erot = 1.61633044640747 | epot = -11.9549095123576 | etot = -8.53011312268487 +744000 ekin = 1.82931777590634 | erot = 1.6524932345571 | epot = -12.0119241334793 | etot = -8.53011312301591 +745000 ekin = 1.85761408803469 | erot = 1.67511504715363 | epot = -12.0628422585281 | etot = -8.53011312333981 +746000 ekin = 1.89090050882572 | erot = 1.68206656303043 | epot = -12.103080195468 | etot = -8.5301131236118 +747000 ekin = 1.9264040178908 | erot = 1.67240004235613 | epot = -12.1289171840346 | etot = -8.53011312378763 +748000 ekin = 1.9613314590417 | erot = 1.64668719348782 | epot = -12.1381317763653 | etot = -8.53011312383578 +749000 ekin = 1.99318478286464 | erot = 1.60714989959232 | epot = -12.1304478062039 | etot = -8.53011312374693 +750000 ekin = 2.02003557888993 | erot = 1.55750382541237 | epot = -12.1076525278393 | etot = -8.53011312353702 +751000 ekin = 2.04071538032199 | erot = 1.50252212966086 | epot = -12.0733506332239 | etot = -8.53011312324101 +752000 ekin = 2.05490285135359 | erot = 1.44741474333511 | epot = -12.0324307175925 | etot = -8.53011312290377 +753000 ekin = 2.06311311775271 | erot = 1.3971776121172 | epot = -11.9904038524337 | etot = -8.53011312256377 +754000 ekin = 2.06660147047687 | erot = 1.35603065035366 | epot = -11.9527452431008 | etot = -8.5301131222703 +755000 ekin = 2.06719659822953 | erot = 1.32693138054303 | epot = -11.9242411008154 | etot = -8.53011312204286 +756000 ekin = 2.06710369978537 | erot = 1.31139881402575 | epot = -11.9086156357105 | etot = -8.53011312189937 +757000 ekin = 2.06866724412146 | erot = 1.30946252818078 | epot = -11.9082428937971 | etot = -8.53011312149487 +758000 ekin = 2.07499396289555 | erot = 1.32035089933049 | epot = -11.925457983801 | etot = -8.53011312157492 +759000 ekin = 2.08841045512732 | erot = 1.34191093709598 | epot = -11.9604345139953 | etot = -8.53011312177199 +760000 ekin = 2.10963645106986 | erot = 1.37032699692581 | epot = -12.010076570064 | etot = -8.53011312206832 +761000 ekin = 2.13857799100674 | erot = 1.40109303383798 | epot = -12.0697841472741 | etot = -8.53011312242933 +762000 ekin = 2.17432662716976 | erot = 1.42956057103018 | epot = -12.1340003210081 | etot = -8.5301131228082 +763000 ekin = 2.21530334450661 | erot = 1.45159579146069 | epot = -12.1970122591061 | etot = -8.5301131231388 +764000 ekin = 2.25988007752543 | erot = 1.46444731772858 | epot = -12.254440517812 | etot = -8.53011312255798 +765000 ekin = 2.30943589560879 | erot = 1.46853530581777 | epot = -12.3080843240095 | etot = -8.53011312258293 +766000 ekin = 2.3633228118817 | erot = 1.46534946814755 | epot = -12.3587854025141 | etot = -8.53011312248485 +767000 ekin = 2.42035196936083 | erot = 1.45783003510621 | epot = -12.4082951267659 | etot = -8.53011312229886 +768000 ekin = 2.47581566549893 | erot = 1.44854904097506 | epot = -12.4544778289231 | etot = -8.5301131224491 +769000 ekin = 2.52363299147821 | erot = 1.44004118154502 | epot = -12.4937872952733 | etot = -8.53011312225009 +770000 ekin = 2.5627053313779 | erot = 1.43704014073028 | epot = -12.5298585942135 | etot = -8.53011312210536 +771000 ekin = 2.59209730118586 | erot = 1.44343459838975 | epot = -12.5656450216748 | etot = -8.53011312209923 +772000 ekin = 2.61072906205615 | erot = 1.46130008819838 | epot = -12.6021422725622 | etot = -8.5301131223077 +773000 ekin = 2.61709469192326 | erot = 1.49008956150967 | epot = -12.6372973762101 | etot = -8.53011312277716 +774000 ekin = 2.60909645670254 | erot = 1.5261853113325 | epot = -12.6653948915257 | etot = -8.53011312349066 +775000 ekin = 2.584180757009 | erot = 1.56310881845028 | epot = -12.6774026997703 | etot = -8.53011312431102 +776000 ekin = 2.54009174823966 | erot = 1.59267184116151 | epot = -12.6628767144439 | etot = -8.53011312504277 +777000 ekin = 2.47580451030283 | erot = 1.60710708457714 | epot = -12.6130247202665 | etot = -8.53011312538657 +778000 ekin = 2.39287500137842 | erot = 1.60165568861311 | epot = -12.5246438151158 | etot = -8.53011312512425 +779000 ekin = 2.29635110868226 | erot = 1.5765511430474 | epot = -12.4030153759893 | etot = -8.53011312425959 +780000 ekin = 2.19432865474743 | erot = 1.53718068401753 | epot = -12.2616224618442 | etot = -8.53011312307929 +781000 ekin = 2.09599445125154 | erot = 1.49202506834476 | epot = -12.1181326416448 | etot = -8.53011312204848 +782000 ekin = 2.01067959043123 | erot = 1.44954049911078 | epot = -11.9903332111645 | etot = -8.53011312162245 +783000 ekin = 1.94134953217387 | erot = 1.41422212236663 | epot = -11.8856847763031 | etot = -8.53011312176256 +784000 ekin = 1.88557673989061 | erot = 1.38612068272764 | epot = -11.8018105449286 | etot = -8.53011312231031 +785000 ekin = 1.83821251587275 | erot = 1.36190678413453 | epot = -11.7302324229957 | etot = -8.53011312298836 +786000 ekin = 1.79361791902195 | erot = 1.3366529467747 | epot = -11.6603839893359 | etot = -8.53011312353925 +787000 ekin = 1.74765651996289 | erot = 1.30572681394152 | epot = -11.5834964576949 | etot = -8.53011312379047 +788000 ekin = 1.69893980452203 | erot = 1.26627175388825 | epot = -11.4953246820696 | etot = -8.53011312365928 +789000 ekin = 1.64926102869428 | erot = 1.21811104683314 | epot = -11.3974851987599 | etot = -8.53011312323247 +790000 ekin = 1.60278391126891 | erot = 1.16409864375872 | epot = -11.2969956774418 | etot = -8.53011312241422 +791000 ekin = 1.56615980925356 | erot = 1.10959117743484 | epot = -11.20586410814 | etot = -8.5301131214516 +792000 ekin = 1.54703734323363 | erot = 1.0614254777043 | epot = -11.1385759414963 | etot = -8.53011312055839 +793000 ekin = 1.55198521111592 | erot = 1.02650367068198 | epot = -11.1086020017441 | etot = -8.5301131199462 +794000 ekin = 1.58477896413844 | erot = 1.01030347984465 | epot = -11.1251955637415 | etot = -8.53011311975843 +795000 ekin = 1.64530503793388 | erot = 1.01579950553846 | epot = -11.1912176634959 | etot = -8.53011312002353 +796000 ekin = 1.72945610306576 | erot = 1.04308507627236 | epot = -11.3026542999965 | etot = -8.5301131206584 +797000 ekin = 1.8300109951507 | erot = 1.08968689110058 | epot = -11.4498110077628 | etot = -8.53011312151148 +798000 ekin = 1.93812374531718 | erot = 1.15131252106377 | epot = -11.6195493888024 | etot = -8.53011312242143 +799000 ekin = 2.04497054169758 | erot = 1.22278827270361 | epot = -11.797871937632 | etot = -8.53011312323085 +800000 ekin = 2.14336798475252 | erot = 1.29926771176965 | epot = -11.9727488204909 | etot = -8.5301131239687 +801000 ekin = 2.22727301807979 | erot = 1.37533047828101 | epot = -12.1327166209271 | etot = -8.5301131245663 +802000 ekin = 2.29233025372697 | erot = 1.44569167637999 | epot = -12.2681350551068 | etot = -8.53011312499983 +803000 ekin = 2.33601370068831 | erot = 1.50574813525576 | epot = -12.371874961204 | etot = -8.53011312525998 +804000 ekin = 2.35746789191767 | erot = 1.55190067908611 | epot = -12.4394816963551 | etot = -8.53011312535132 +805000 ekin = 2.35725821080623 | erot = 1.58176758445941 | epot = -12.4691389205536 | etot = -8.53011312528795 +806000 ekin = 2.33708958180946 | erot = 1.59429980420671 | epot = -12.4615025111012 | etot = -8.53011312508503 +807000 ekin = 2.29933748330018 | erot = 1.58976408842282 | epot = -12.4192146966084 | etot = -8.53011312488541 +808000 ekin = 2.24664197363816 | erot = 1.56989950315781 | epot = -12.3466546012147 | etot = -8.53011312441874 +809000 ekin = 2.18253497981478 | erot = 1.53842514359824 | epot = -12.2510732472497 | etot = -8.53011312383664 +810000 ekin = 2.11065804207247 | erot = 1.50058136871252 | epot = -12.1413525344396 | etot = -8.53011312365459 +811000 ekin = 2.03314489472902 | erot = 1.46124027743061 | epot = -12.0244982952586 | etot = -8.53011312309894 +812000 ekin = 1.95235452668751 | erot = 1.42640454805233 | epot = -11.9088721973062 | etot = -8.53011312256636 +813000 ekin = 1.87042476526723 | erot = 1.40255580939367 | epot = -11.8030936967812 | etot = -8.53011312212027 +814000 ekin = 1.78881788399355 | erot = 1.39558114785454 | epot = -11.7145121536541 | etot = -8.53011312180602 +815000 ekin = 1.70830262134635 | erot = 1.4100640930887 | epot = -11.6484798360723 | etot = -8.53011312163725 +816000 ekin = 1.62913132400324 | erot = 1.44882680731072 | epot = -11.6080712529127 | etot = -8.53011312159876 +817000 ekin = 1.55135581922497 | erot = 1.51275412297016 | epot = -11.5942230638573 | etot = -8.5301131216622 +818000 ekin = 1.47515646825142 | erot = 1.6008108113956 | epot = -11.6060804014516 | etot = -8.53011312180456 +819000 ekin = 1.40105599041545 | erot = 1.71014259914793 | epot = -11.6413117115776 | etot = -8.53011312201426 +820000 ekin = 1.32995993550557 | erot = 1.83623765526334 | epot = -11.6963107130513 | etot = -8.53011312228234 +821000 ekin = 1.2630652535206 | erot = 1.97322574610967 | epot = -11.7664041222185 | etot = -8.53011312258819 +822000 ekin = 1.20173310116966 | erot = 2.11438661283038 | epot = -11.8462328368969 | etot = -8.53011312289682 +823000 ekin = 1.14740078104478 | erot = 2.25282523514708 | epot = -11.9303391393603 | etot = -8.53011312316844 +824000 ekin = 1.10154739191426 | erot = 2.38216838202414 | epot = -12.0138288973085 | etot = -8.53011312337014 +825000 ekin = 1.06568617705835 | erot = 2.49713206510535 | epot = -12.092931365647 | etot = -8.53011312348325 +826000 ekin = 1.04135225336083 | erot = 2.59387442829393 | epot = -12.1653398051589 | etot = -8.53011312350415 +827000 ekin = 1.03006907531184 | erot = 2.67011598054695 | epot = -12.2302981793023 | etot = -8.53011312344346 +828000 ekin = 1.03328978433061 | erot = 2.7250538960879 | epot = -12.2884568037396 | etot = -8.5301131233211 +829000 ekin = 1.05231294058107 | erot = 2.75912544459229 | epot = -12.341551508337 | etot = -8.53011312316364 +830000 ekin = 1.08816877277396 | erot = 2.7736892067486 | epot = -12.3919711025229 | etot = -8.53011312300031 +831000 ekin = 1.14147021990776 | erot = 2.77068822986241 | epot = -12.4422715726318 | etot = -8.53011312286164 +832000 ekin = 1.21222920791932 | erot = 2.75233425305209 | epot = -12.4946765837488 | etot = -8.53011312277737 +833000 ekin = 1.29965444895282 | erot = 2.72082561150348 | epot = -12.5505931832315 | etot = -8.53011312277522 +834000 ekin = 1.40196412283888 | erot = 2.67809188939794 | epot = -12.6101691351166 | etot = -8.53011312287981 +835000 ekin = 1.51625524422594 | erot = 2.62555987056327 | epot = -12.6719282378969 | etot = -8.53011312310766 +836000 ekin = 1.63847039448776 | erot = 2.56396340705378 | epot = -12.7325469250018 | etot = -8.53011312346027 +837000 ekin = 1.76350003262958 | erot = 2.49326751324379 | epot = -12.7868806697862 | etot = -8.53011312391279 +838000 ekin = 1.88545581844262 | erot = 2.4128270613012 | epot = -12.8283960041408 | etot = -8.53011312439698 +839000 ekin = 1.99811239255192 | erot = 2.32192717669508 | epot = -12.8501526940733 | etot = -8.53011312482625 +840000 ekin = 2.09569613384735 | erot = 2.22044440704456 | epot = -12.8462536659563 | etot = -8.53011312506442 +841000 ekin = 2.173725264614 | erot = 2.10989077512463 | epot = -12.8137291647372 | etot = -8.53011312499862 +842000 ekin = 2.22978701493361 | erot = 1.99424893646548 | epot = -12.7541490759721 | etot = -8.53011312457298 +843000 ekin = 2.26403143583444 | erot = 1.88022583103963 | epot = -12.6743703906942 | etot = -8.53011312382014 +844000 ekin = 2.27916623055503 | erot = 1.77673401947053 | epot = -12.5860133728853 | etot = -8.53011312285977 +845000 ekin = 2.27988872469615 | erot = 1.69367250745041 | epot = -12.5036743540158 | etot = -8.53011312186927 +846000 ekin = 2.27183600933847 | erot = 1.64035007879627 | epot = -12.4422992091798 | etot = -8.5301131210451 +847000 ekin = 2.26027572823778 | erot = 1.62396723409051 | epot = -12.4143560828578 | etot = -8.53011312052946 +848000 ekin = 2.24926761309835 | erot = 1.64823314900325 | epot = -12.4276138825195 | etot = -8.53011312041792 +849000 ekin = 2.24093049969823 | erot = 1.71271918694617 | epot = -12.4837628073727 | etot = -8.5301131207283 +850000 ekin = 2.2352863097863 | erot = 1.81271493778336 | epot = -12.5781143689823 | etot = -8.53011312141266 +851000 ekin = 2.23059418786245 | erot = 1.9395861038207 | epot = -12.7002934140546 | etot = -8.53011312237144 +852000 ekin = 2.22400796085368 | erot = 2.08159933079985 | epot = -12.8357204150204 | etot = -8.53011312336684 +853000 ekin = 2.21277994501012 | erot = 2.22526716127566 | epot = -12.9681602307897 | etot = -8.53011312450391 +854000 ekin = 2.19416370963483 | erot = 2.35673636871339 | epot = -13.0810132037864 | etot = -8.53011312543816 +855000 ekin = 2.16598116515685 | erot = 2.46372761523239 | epot = -13.1598219064261 | etot = -8.53011312603689 +856000 ekin = 2.12753272379751 | erot = 2.53738513629609 | epot = -13.1950309863236 | etot = -8.53011312623 +857000 ekin = 2.07957021479449 | erot = 2.57336411908054 | epot = -13.1830474599009 | etot = -8.53011312602585 +858000 ekin = 2.02398845902938 | erot = 2.57205351918814 | epot = -13.1261551037142 | etot = -8.53011312549671 +859000 ekin = 1.96347606559006 | erot = 2.53830132905375 | epot = -13.0318905194401 | etot = -8.5301131247963 +860000 ekin = 1.90079123526298 | erot = 2.47952673179557 | epot = -12.9104310911536 | etot = -8.53011312409506 +861000 ekin = 1.83808336624989 | erot = 2.40350575732642 | epot = -12.7717022470392 | etot = -8.53011312346292 +862000 ekin = 1.77692269648157 | erot = 2.31773605216886 | epot = -12.6247718716174 | etot = -8.53011312296695 +863000 ekin = 1.71824491583397 | erot = 2.22850238050143 | epot = -12.476860418958 | etot = -8.53011312262258 +864000 ekin = 1.66247784195313 | erot = 2.1404774839969 | epot = -12.3330684483573 | etot = -8.53011312240726 +865000 ekin = 1.60977147001079 | erot = 2.05677487410831 | epot = -12.1966594663994 | etot = -8.53011312228031 +866000 ekin = 1.56023542790143 | erot = 1.97927297432476 | epot = -12.0696215244265 | etot = -8.53011312220029 +867000 ekin = 1.51411625156317 | erot = 1.90904243447512 | epot = -11.9532718081708 | etot = -8.5301131221325 +868000 ekin = 1.47188909914546 | erot = 1.84677021419571 | epot = -11.8487724353921 | etot = -8.5301131220509 +869000 ekin = 1.43450342552722 | erot = 1.79302433226931 | epot = -11.7576408797363 | etot = -8.53011312193975 +870000 ekin = 1.40309125561533 | erot = 1.74850970129618 | epot = -11.681714078727 | etot = -8.53011312181552 +871000 ekin = 1.37958721285951 | erot = 1.7144026390927 | epot = -11.6241029735179 | etot = -8.53011312156574 +872000 ekin = 1.36659086817592 | erot = 1.6914610233121 | epot = -11.5881650131805 | etot = -8.53011312169251 +873000 ekin = 1.36373253535392 | erot = 1.68047336442592 | epot = -11.5743190214342 | etot = -8.53011312165436 +874000 ekin = 1.37056306919445 | erot = 1.68272728104334 | epot = -11.5834034718922 | etot = -8.53011312165442 +875000 ekin = 1.38641922307153 | erot = 1.69919412007513 | epot = -11.6157264648621 | etot = -8.53011312171546 +876000 ekin = 1.41041928728016 | erot = 1.7300272312922 | epot = -11.6705596404538 | etot = -8.53011312188148 +877000 ekin = 1.44135762460335 | erot = 1.77412255951791 | epot = -11.7455933062268 | etot = -8.53011312210553 +878000 ekin = 1.47769632420485 | erot = 1.8298968923088 | epot = -11.8377063388812 | etot = -8.53011312236755 +879000 ekin = 1.51786971942077 | erot = 1.89513519879109 | epot = -11.9431180408563 | etot = -8.53011312264443 +880000 ekin = 1.56043024315676 | erot = 1.96714021036355 | epot = -12.057683576443 | etot = -8.53011312292266 +881000 ekin = 1.60413749602127 | erot = 2.04284304203179 | epot = -12.1770936612538 | etot = -8.53011312320076 +882000 ekin = 1.64798530770388 | erot = 2.11880523092398 | epot = -12.2969036621429 | etot = -8.53011312351505 +883000 ekin = 1.69122698489641 | erot = 2.1909880115382 | epot = -12.4123281202516 | etot = -8.53011312381701 +884000 ekin = 1.73324713427492 | erot = 2.2551355567814 | epot = -12.5184958151774 | etot = -8.53011312412103 +885000 ekin = 1.77353313460965 | erot = 2.30696174261745 | epot = -12.6106080016274 | etot = -8.53011312440027 +886000 ekin = 1.81168812336169 | erot = 2.34253084478391 | epot = -12.6843320927583 | etot = -8.53011312461273 +887000 ekin = 1.84747843479067 | erot = 2.35884841145035 | epot = -12.7364399709521 | etot = -8.53011312471107 +888000 ekin = 1.88090055110488 | erot = 2.35429714150869 | epot = -12.7653108178208 | etot = -8.5301131252072 +889000 ekin = 1.91199067531012 | erot = 2.32652877034522 | epot = -12.7686325706498 | etot = -8.53011312499449 +890000 ekin = 1.94125303802836 | erot = 2.27732909890954 | epot = -12.7486952615258 | etot = -8.53011312458792 +891000 ekin = 1.96982663210601 | erot = 2.21178980993948 | epot = -12.7117295661116 | etot = -8.53011312406609 +892000 ekin = 1.99917310251531 | erot = 2.13642241817651 | epot = -12.6657086442298 | etot = -8.53011312353799 +893000 ekin = 2.03065310422525 | erot = 2.05798315744505 | epot = -12.6187493847851 | etot = -8.53011312311476 +894000 ekin = 2.06504907980253 | erot = 1.98231723802983 | epot = -12.5774794407153 | etot = -8.53011312288296 +895000 ekin = 2.10217018399877 | erot = 1.91347939812078 | epot = -12.5457627050049 | etot = -8.5301131228854 +896000 ekin = 2.14066929411878 | erot = 1.85328312217968 | epot = -12.5240655392598 | etot = -8.53011312296133 +897000 ekin = 2.17888182063151 | erot = 1.80140384590578 | epot = -12.5103987898324 | etot = -8.5301131232951 +898000 ekin = 2.21472564829072 | erot = 1.7559491048214 | epot = -12.500787876807 | etot = -8.53011312369491 +899000 ekin = 2.24569847688266 | erot = 1.71401610888441 | epot = -12.4898277098273 | etot = -8.53011312406028 +900000 ekin = 2.26993925540951 | erot = 1.67248576849309 | epot = -12.4725381482042 | etot = -8.53011312430161 +901000 ekin = 2.28606210288977 | erot = 1.62859738727612 | epot = -12.4447726153278 | etot = -8.53011312516187 +902000 ekin = 2.29042230833931 | erot = 1.57932532021181 | epot = -12.3998607538154 | etot = -8.53011312526431 +903000 ekin = 2.28273813411885 | erot = 1.52313711842009 | epot = -12.3359883777437 | etot = -8.53011312520473 +904000 ekin = 2.26413659223255 | erot = 1.45995102712811 | epot = -12.2542007443878 | etot = -8.53011312502713 +905000 ekin = 2.23616199952034 | erot = 1.39088148159727 | epot = -12.1571566059059 | etot = -8.5301131247883 +906000 ekin = 2.20025203975427 | erot = 1.31795883314273 | epot = -12.048323997428 | etot = -8.53011312453098 +907000 ekin = 2.15741247687551 | erot = 1.24385993298354 | epot = -11.9313855341255 | etot = -8.53011312426642 +908000 ekin = 2.10821372460307 | erot = 1.17175804307284 | epot = -11.8100848916 | etot = -8.5301131239241 +909000 ekin = 2.05339597656793 | erot = 1.10523613714342 | epot = -11.6887452373131 | etot = -8.53011312360174 +910000 ekin = 1.99437388636401 | erot = 1.04840591871054 | epot = -11.5728929278626 | etot = -8.53011312278807 +911000 ekin = 1.93472408691892 | erot = 1.00596121878728 | epot = -11.4707984281407 | etot = -8.53011312243452 +912000 ekin = 1.87571848812107 | erot = 0.981792282309055 | epot = -11.3876238925452 | etot = -8.53011312211502 +913000 ekin = 1.81824273787103 | erot = 0.979441553337294 | epot = -11.3277974130193 | etot = -8.53011312181098 +914000 ekin = 1.76344481711065 | erot = 1.00191943331552 | epot = -11.2954773719745 | etot = -8.53011312154833 +915000 ekin = 1.71265768818243 | erot = 1.05137542114792 | epot = -11.2941462307294 | etot = -8.53011312139905 +916000 ekin = 1.66711519083679 | erot = 1.12858220206574 | epot = -11.325810514255 | etot = -8.53011312135242 +917000 ekin = 1.62763655706833 | erot = 1.23302216367853 | epot = -11.3907718421935 | etot = -8.53011312144669 +918000 ekin = 1.59455865391094 | erot = 1.36258552110633 | epot = -11.4872572967196 | etot = -8.53011312170233 +919000 ekin = 1.56762589342604 | erot = 1.51336619454063 | epot = -11.6111052100989 | etot = -8.5301131221322 +920000 ekin = 1.54593157446753 | erot = 1.67955640234537 | epot = -11.7556010995449 | etot = -8.53011312273205 +921000 ekin = 1.52794851749444 | erot = 1.85350715091608 | epot = -11.9115687918801 | etot = -8.5301131234696 +922000 ekin = 1.51169520999303 | erot = 2.02606206724868 | epot = -12.0678704015167 | etot = -8.53011312427499 +923000 ekin = 1.49507384236035 | erot = 2.18724898578918 | epot = -12.2124359531917 | etot = -8.53011312504216 +924000 ekin = 1.47635971364226 | erot = 2.3273137721656 | epot = -12.3337866114592 | etot = -8.53011312565137 +925000 ekin = 1.4547156001897 | erot = 2.43791688064256 | epot = -12.4227456068396 | etot = -8.53011312600731 +926000 ekin = 1.43051136692512 | erot = 2.51317740628974 | epot = -12.4738018992913 | etot = -8.53011312607646 +927000 ekin = 1.40525402738398 | erot = 2.55026841197154 | epot = -12.4856355652497 | etot = -8.53011312589415 +928000 ekin = 1.38111941159435 | erot = 2.54946754680809 | epot = -12.4607000839378 | etot = -8.53011312553534 +929000 ekin = 1.35992585274761 | erot = 2.51283593003105 | epot = -12.4028749084815 | etot = -8.53011312570288 +930000 ekin = 1.34158304400649 | erot = 2.44241099542427 | epot = -12.3141071645153 | etot = -8.53011312508453 +931000 ekin = 1.32656952526936 | erot = 2.34647203264279 | epot = -12.203154682278 | etot = -8.53011312436587 +932000 ekin = 1.31543664436151 | erot = 2.23535488457966 | epot = -12.0809046525596 | etot = -8.5301131236184 +933000 ekin = 1.30881286163248 | erot = 2.11983848396202 | epot = -11.9587644685058 | etot = -8.53011312291131 +934000 ekin = 1.30745813480763 | erot = 2.01001812951955 | epot = -11.8475893866352 | etot = -8.53011312230804 +935000 ekin = 1.31220098075424 | erot = 1.91444621589099 | epot = -11.7567603184798 | etot = -8.53011312183458 +936000 ekin = 1.32391210171335 | erot = 1.83958727479365 | epot = -11.6936124980305 | etot = -8.53011312152353 +937000 ekin = 1.34332477770633 | erot = 1.7895743674847 | epot = -11.6630122665762 | etot = -8.53011312138513 +938000 ekin = 1.37084792782356 | erot = 1.76617827876127 | epot = -11.6671393280075 | etot = -8.53011312142264 +939000 ekin = 1.40642931157091 | erot = 1.76890798112712 | epot = -11.7054504143154 | etot = -8.53011312161738 +940000 ekin = 1.44952186396718 | erot = 1.79522267831072 | epot = -11.7748576642556 | etot = -8.53011312197768 +941000 ekin = 1.49902948238017 | erot = 1.84063576442742 | epot = -11.8697783692894 | etot = -8.53011312248181 +942000 ekin = 1.55333690860234 | erot = 1.89898447954219 | epot = -11.9824345112389 | etot = -8.53011312309434 +943000 ekin = 1.61046155753537 | erot = 1.96285592643975 | epot = -12.1034306077316 | etot = -8.53011312375651 +944000 ekin = 1.66830779525176 | erot = 2.02424654684136 | epot = -12.2226674664823 | etot = -8.53011312438917 +945000 ekin = 1.72497649039889 | erot = 2.07544351227897 | epot = -12.3305331275858 | etot = -8.53011312490793 +946000 ekin = 1.77904739726597 | erot = 2.10999554442641 | epot = -12.4191560669373 | etot = -8.53011312524495 +947000 ekin = 1.82974878182985 | erot = 2.12355253245418 | epot = -12.4834144396516 | etot = -8.53011312536752 +948000 ekin = 1.87696379694816 | erot = 2.11435368831943 | epot = -12.5214306114532 | etot = -8.53011312618566 +949000 ekin = 1.91868968740517 | erot = 2.08113041336664 | epot = -12.52993322687 | etot = -8.53011312609818 +950000 ekin = 1.95250041362345 | erot = 2.02444704716244 | epot = -12.5070605866549 | etot = -8.53011312586905 +951000 ekin = 1.9778637786337 | erot = 1.94836556911643 | epot = -12.4563424732917 | etot = -8.53011312554161 +952000 ekin = 1.99440322907185 | erot = 1.85836147890427 | epot = -12.38287783313 | etot = -8.53011312515385 +953000 ekin = 2.00183985527172 | erot = 1.76077654418835 | epot = -12.2927295242009 | etot = -8.5301131247408 +954000 ekin = 1.99994520548227 | erot = 1.66230521851151 | epot = -12.1923635483307 | etot = -8.53011312433688 +955000 ekin = 1.98848781980585 | erot = 1.56949886934363 | epot = -12.0880998131247 | etot = -8.53011312397522 +956000 ekin = 1.96719248393008 | erot = 1.4883006602956 | epot = -11.9856062679043 | etot = -8.53011312367857 +957000 ekin = 1.93576585486353 | erot = 1.42368152907481 | epot = -11.8895605073869 | etot = -8.53011312344858 +958000 ekin = 1.89410745231055 | erot = 1.37950780378272 | epot = -11.8037283791194 | etot = -8.53011312302612 +959000 ekin = 1.84388200426958 | erot = 1.35926323934016 | epot = -11.7332583665532 | etot = -8.53011312294347 +960000 ekin = 1.7860030779281 | erot = 1.36453982260963 | epot = -11.6806560233844 | etot = -8.5301131228467 +961000 ekin = 1.72147601470138 | erot = 1.39572572976078 | epot = -11.6473148671986 | etot = -8.53011312273643 +962000 ekin = 1.65221748517946 | erot = 1.45243800587786 | epot = -11.6347686137028 | etot = -8.53011312264547 +963000 ekin = 1.5808593742463 | erot = 1.53327574295208 | epot = -11.6442482398169 | etot = -8.53011312261852 +964000 ekin = 1.51040322856247 | erot = 1.6355639292653 | epot = -11.6760802805099 | etot = -8.5301131226821 +965000 ekin = 1.4438658537195 | erot = 1.75533146870353 | epot = -11.7293104452544 | etot = -8.53011312283137 +966000 ekin = 1.38401833468609 | erot = 1.88762696931008 | epot = -11.8017584270335 | etot = -8.5301131230373 +967000 ekin = 1.33323855950443 | erot = 2.0270639743502 | epot = -11.8904156571205 | etot = -8.53011312326589 +968000 ekin = 1.29343485246359 | erot = 2.16835538303868 | epot = -11.9919033590023 | etot = -8.53011312350007 +969000 ekin = 1.26598521104654 | erot = 2.30662029889123 | epot = -12.1027186336833 | etot = -8.53011312374556 +970000 ekin = 1.25166332223789 | erot = 2.4373893813798 | epot = -12.2191658276418 | etot = -8.53011312402409 +971000 ekin = 1.25055917698537 | erot = 2.55639826961706 | epot = -12.3370705709594 | etot = -8.53011312435701 +972000 ekin = 1.2620250390517 | erot = 2.6593581861793 | epot = -12.4514963499806 | etot = -8.53011312474964 +973000 ekin = 1.2846815230187 | erot = 2.74190119131833 | epot = -12.5566958395169 | etot = -8.53011312517987 +974000 ekin = 1.31650940087453 | erot = 2.79983470558498 | epot = -12.6464572320542 | etot = -8.53011312559467 +975000 ekin = 1.35503678002767 | erot = 2.82973569321932 | epot = -12.7148855991652 | etot = -8.53011312591824 +976000 ekin = 1.39761106494576 | erot = 2.8297898983668 | epot = -12.7575140893814 | etot = -8.5301131260688 +977000 ekin = 1.44171682384798 | erot = 2.80065378123681 | epot = -12.772483731069 | etot = -8.53011312598422 +978000 ekin = 1.48527676985186 | erot = 2.74603610439897 | epot = -12.7614259998977 | etot = -8.53011312564688 +979000 ekin = 1.52686311957103 | erot = 2.6727208928021 | epot = -12.7296971375713 | etot = -8.53011312519821 +980000 ekin = 1.56541539895159 | erot = 2.58979180869151 | epot = -12.6853203321536 | etot = -8.53011312451051 +981000 ekin = 1.60047076752442 | erot = 2.50776375784216 | epot = -12.6383476491722 | etot = -8.53011312380564 +982000 ekin = 1.63230110543246 | erot = 2.43713587089594 | epot = -12.5995500990661 | etot = -8.53011312273768 +983000 ekin = 1.66203103420328 | erot = 2.38850313753443 | epot = -12.5806472942403 | etot = -8.53011312250262 +984000 ekin = 1.68995499848083 | erot = 2.36799213714196 | epot = -12.5880602580497 | etot = -8.53011312242695 +985000 ekin = 1.71562347309754 | erot = 2.37731939440605 | epot = -12.6230559900315 | etot = -8.53011312252794 +986000 ekin = 1.73850018171065 | erot = 2.41550202453549 | epot = -12.6841153290532 | etot = -8.53011312280707 +987000 ekin = 1.75791457132817 | erot = 2.47889412329359 | epot = -12.7669218178726 | etot = -8.53011312325089 +988000 ekin = 1.77306329683152 | erot = 2.56140924197459 | epot = -12.8645856626387 | etot = -8.53011312383259 +989000 ekin = 1.78306912458022 | erot = 2.65491288904962 | epot = -12.9680951381379 | etot = -8.53011312450809 +990000 ekin = 1.7871102030269 | erot = 2.74980403807363 | epot = -13.0670273663133 | etot = -8.53011312521283 +991000 ekin = 1.78462774620252 | erot = 2.83581968231897 | epot = -13.1505605543846 | etot = -8.53011312586315 +992000 ekin = 1.77558737019808 | erot = 2.903053279835 | epot = -13.2087537764021 | etot = -8.53011312636903 +993000 ekin = 1.7607111600695 | erot = 2.94306881059492 | epot = -13.2338930973241 | etot = -8.53011312665972 +994000 ekin = 1.74155803540902 | erot = 2.94987789383902 | epot = -13.2215490559567 | etot = -8.53011312670862 +995000 ekin = 1.7203663537019 | erot = 2.92053034161859 | epot = -13.1710098218588 | etot = -8.53011312653833 +996000 ekin = 1.69928711846718 | erot = 2.85461248857855 | epot = -13.0840127336996 | etot = -8.5301131266539 +997000 ekin = 1.67961730936722 | erot = 2.75367224449579 | epot = -12.9634026800371 | etot = -8.53011312617413 +998000 ekin = 1.66320821769785 | erot = 2.62336921196973 | epot = -12.8166905552758 | etot = -8.53011312560823 +999000 ekin = 1.65140969901601 | erot = 2.47137959789259 | epot = -12.6529024219469 | etot = -8.53011312503827 +1000000 ekin = 1.64474900325961 | erot = 2.3063352933529 | epot = -12.4811974211383 | etot = -8.53011312452577 + 1000000 0.12183326 -1.2831408 0.035021017 -1.0836448 3.258552e-05 64000 +Loop time of 11.3718 on 4 procs for 1000000 steps with 10 atoms + +Performance: 75977.257 tau/day, 87936.641 timesteps/s, 879.366 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.222 | 4.604 | 6.7099 | 60.2 | 40.49 +Bond | 0.14199 | 0.20499 | 0.26671 | 11.1 | 1.80 +Neigh | 0.004255 | 0.0043152 | 0.004356 | 0.1 | 0.04 +Comm | 2.4232 | 4.8228 | 6.2203 | 65.4 | 42.41 +Output | 0.055097 | 0.058013 | 0.063725 | 1.4 | 0.51 +Modify | 0.41435 | 0.49065 | 0.58017 | 10.8 | 4.31 +Other | | 1.187 | | | 10.44 + +Nlocal: 2.5 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 18 max 3 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/oxdna2_lj.cgdna b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/oxdna2_lj.cgdna new file mode 120000 index 0000000000..7df48263bc --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/oxdna2_lj.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxdna2_lj.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/data.duplex4.4type b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/data.duplex4.4type similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/data.duplex4.4type rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/data.duplex4.4type diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/data.duplex4.8type b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/data.duplex4.8type similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/data.duplex4.8type rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/data.duplex4.8type diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/generate_unique.py similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/generate_unique.py diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/in.duplex4.4type similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/in.duplex4.4type diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/in.duplex4.8type similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/in.duplex4.8type diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/data.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/data.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/data.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/in.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/in.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/in.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/data.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/data.duplex2 new file mode 100644 index 0000000000..8c985708ca --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file via write_data, version 27 May 2021 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-20 20 xlo xhi +-20 20 ylo yhi +-20 20 zlo zhi + +Masses + +1 3.1575 +2 3.1575 +3 3.1575 +4 3.1575 + +Atoms # hybrid + +1 1 -0.6133472972454725 -0.657478171669766 0.36065226351201896 1 1 3.7269849963023267 0 0 0 +2 2 -0.45262764247356363 -1.0030650534345913 0.7258693379233347 1 1 3.7269849963023267 0 0 0 +3 3 -0.0988342108522641 -1.239775807128057 1.069462285786363 1 1 3.7269849963023267 0 0 0 +4 4 0.2937771854299732 -1.2579750924899842 1.4258916086606965 1 1 3.7269849963023267 0 0 0 +5 1 0.6286896795685137 -1.0183343395119744 1.7689346339672825 1 1 3.7269849963023267 0 0 0 +6 2 0.7901522619067926 -0.6766341805565266 2.1540160705495754 1 1 3.7269849963023267 0 0 0 +7 3 0.7115777184886863 -0.40195579325143455 2.569568683291525 1 1 3.7269849963023267 0 0 0 +8 4 0.46973310377005234 -0.30251697967107033 3.0668007117519216 1 1 3.7269849963023267 0 0 0 +9 1 0.4056113349449848 -1.443775499211898 3.0590726503341124 2 1 3.7269849963023267 0 0 0 +10 2 -0.032028429059287516 -1.2947520971164723 2.7201071151392187 2 1 3.7269849963023267 0 0 0 +11 3 -0.31613855112314065 -0.908414175906161 2.4125207871782006 2 1 3.7269849963023267 0 0 0 +12 4 -0.38939391251821 -0.4866605488242819 2.006177777000426 2 1 3.7269849963023267 0 0 0 +13 1 -0.06232643040853296 -0.07155965522127403 1.5593206052730733 3 1 3.7269849963023267 0 0 0 +14 2 0.17884090390913376 -0.05516721349427172 1.021273149730912 3 1 3.7269849963023267 0 0 0 +15 3 0.4513439961906 -0.23795607383274572 0.5957328539615993 3 1 3.7269849963023267 0 0 0 +16 4 0.5077649359807965 -0.5565625134533538 0.1655875784458841 3 1 3.7269849963023267 0 0 0 + +Velocities + +1 0.05386890022865587 0.02262922525602673 0.24882291144736746 0.1772010258006941 -0.29588531700001014 -0.2624137503614725 +2 -0.03995003075629463 0.26969511063701984 -0.18986454548195664 -0.030614539375968176 -0.11769518931480599 0.040074702426473215 +3 -0.20784535295201376 -0.13628722357673043 -0.06062477950201746 -0.03676034584820381 -0.06308707793373186 -0.14798601576087625 +4 -0.23969824181316998 -0.5624721730878831 0.032474422905036715 -0.16523645965016515 0.2860623077030974 0.33543519753105877 +5 -0.16114897356828353 -0.22889697470760145 -0.13553324962649563 0.07151030852881342 -0.09415592891043179 0.13422881539312292 +6 -0.04701706588477693 0.19216715585110036 0.14588242791297215 0.09218622989776322 -0.5640128930702024 0.09287105657777776 +7 0.05098438305112513 -0.038459555522009595 -0.14244196285749675 0.3479046835475834 0.4244922695910593 -0.13582882604358357 +8 0.37827971348411926 -0.04953992506010833 0.1626392045834847 0.0442887659636129 0.07868414126013584 -0.12713600444325032 +9 0.04912038408665491 0.041260647318716696 0.012223856334495234 0.03282916621721876 -0.00012670547095256 0.155978785417696 +10 0.1939216183073483 0.11075235485381942 -0.0405050516019971 -0.17008135001813812 -0.4563093565840761 -0.30318513627039506 +11 -0.351360733920646 -0.18822419067535692 0.36147938199051305 -0.3708221604627426 -0.49108381825941216 0.09435948331955418 +12 -0.1188642917357977 0.22355282456551884 0.009265586122144348 -0.28230100188858365 0.10276485660828892 0.10175233476780697 +13 -0.1446616296238799 -0.11552059909787235 0.1331477187595642 -0.25498721890374343 0.2754663721641154 0.05806416868630132 +14 0.051547120035862544 -0.36611026510775635 -0.06630782880801242 -0.11999847173316518 0.0684476892288605 0.2161595932308759 +15 -0.20214244962091388 0.23341226933559608 0.008133374252278069 -0.17013911124135248 0.01870292260510287 -0.2682954134361106 +16 -0.19202131162868008 -0.08105295741355378 -0.0469350810885074 0.017332107652647588 -0.32876588862807693 0.1085334141225924 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 1.173984503142341 1.173984503142341 1.173984503142341 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 1.173984503142341 1.173984503142341 1.173984503142341 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 1.173984503142341 1.173984503142341 1.173984503142341 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 1.173984503142341 1.173984503142341 1.173984503142341 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 1.173984503142341 1.173984503142341 1.173984503142341 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 1.173984503142341 1.173984503142341 1.173984503142341 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 1.173984503142341 1.173984503142341 1.173984503142341 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 1.173984503142341 1.173984503142341 1.173984503142341 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 1.173984503142341 1.173984503142341 1.173984503142341 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 1.173984503142341 1.173984503142341 1.173984503142341 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 1.173984503142341 1.173984503142341 1.173984503142341 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 1.173984503142341 1.173984503142341 1.173984503142341 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 1.173984503142341 1.173984503142341 1.173984503142341 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 1.173984503142341 1.173984503142341 1.173984503142341 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 1.173984503142341 1.173984503142341 1.173984503142341 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 1.173984503142341 1.173984503142341 1.173984503142341 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 new file mode 100644 index 0000000000..de2d1e462d --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 @@ -0,0 +1,73 @@ +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 +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 + +set atom * mass 3.1575 + +group all type 1 4 + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * oxrna2_lj.cgdna +special_bonds lj 0 1 1 + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv oxrna2_lj.cgdna +pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2_lj.cgdna +pair_coeff * * oxrna2/hbond seqdep oxrna2_lj.cgdna +pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_lj.cgdna +pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_lj.cgdna +pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_lj.cgdna +pair_coeff * * oxrna2/xstk oxrna2_lj.cgdna +pair_coeff * * oxrna2/coaxstk oxrna2_lj.cgdna +pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2_lj.cgdna + +# 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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 new file mode 100644 index 0000000000..dc66a95ea7 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 @@ -0,0 +1,1121 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + 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 = 0.005 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Reading oxdna potential (fene) file oxrna2.lj with DATE: 2024-04-19 +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 +Reading oxdna potential (excv) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (stk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (xstk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (coaxstk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (dh) file oxrna2.lj with DATE: 2024-04-19 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +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 +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +WARNING: Communication cutoff adjusted to 4.301497916929199 (src/comm.cpp:739) +0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -11.1349465280231 | etot = -5.62847186873665 +Per MPI rank memory allocation (min/avg/max) = 7.592 | 7.592 | 7.592 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 = -11.5432098726294 | etot = -5.6284718677294 +8000 ekin = 3.23400863287747 | erot = 2.78938863934855 | epot = -11.651869139893 | etot = -5.62847186766701 +9000 ekin = 3.34625998930262 | erot = 2.80019523753782 | epot = -11.7749270943235 | etot = -5.62847186748302 +10000 ekin = 3.47220350616338 | erot = 2.8146462281528 | epot = -11.9153216015116 | etot = -5.6284718671954 +11000 ekin = 3.61341090096022 | erot = 2.83541090219848 | epot = -12.0772936703878 | etot = -5.62847186722913 +12000 ekin = 3.76971728921065 | erot = 2.8651661044909 | epot = -12.2633552607298 | etot = -5.62847186702827 +13000 ekin = 3.9410557771447 | erot = 2.90597306806357 | epot = -12.4755007121565 | etot = -5.6284718669482 +14000 ekin = 4.1273074489676 | erot = 2.95952862137382 | epot = -12.7153079373022 | etot = -5.6284718669608 +15000 ekin = 4.32776706381553 | erot = 3.02701108512254 | epot = -12.9832500158853 | etot = -5.62847186694726 +16000 ekin = 4.54139695680688 | erot = 3.10924468066181 | epot = -13.2791135046205 | etot = -5.6284718671518 +17000 ekin = 4.76575661763827 | erot = 3.20604355373096 | epot = -13.6002720389201 | etot = -5.62847186755087 +18000 ekin = 4.99700491214688 | erot = 3.31611869568271 | epot = -13.9415954758898 | etot = -5.62847186806023 +19000 ekin = 5.23048108112193 | erot = 3.43700077146765 | epot = -14.2959537213472 | etot = -5.62847186875764 +20000 ekin = 5.46074742513059 | erot = 3.56463156086408 | epot = -14.6538508556014 | etot = -5.6284718696067 +21000 ekin = 5.68087058007136 | erot = 3.6925677668172 | epot = -15.0019102179231 | etot = -5.62847187103453 +22000 ekin = 5.88327619983878 | erot = 3.81252322503561 | epot = -15.3242712967755 | etot = -5.62847187190114 +23000 ekin = 6.06249979951991 | erot = 3.91720950057676 | epot = -15.6081811728147 | etot = -5.62847187271807 +24000 ekin = 6.21449712377435 | erot = 4.00104081543186 | epot = -15.8440098121105 | etot = -5.62847187290428 +25000 ekin = 6.33853277809253 | erot = 4.06184542619887 | epot = -16.0288500769829 | etot = -5.62847187269146 +26000 ekin = 6.43627737187009 | erot = 4.10076278430849 | epot = -16.1655120283939 | etot = -5.62847187221528 +27000 ekin = 6.51092447972025 | erot = 4.12134483746815 | epot = -16.2607411888241 | etot = -5.62847187163574 +28000 ekin = 6.56622100976682 | erot = 4.12827111510821 | epot = -16.3229639959506 | etot = -5.62847187107561 +29000 ekin = 6.60587340002393 | erot = 4.12622173833904 | epot = -16.3605670089492 | etot = -5.62847187058621 +30000 ekin = 6.63335580501828 | erot = 4.11921545444656 | epot = -16.3810431296794 | etot = -5.62847187021455 +31000 ekin = 6.65211888589272 | erot = 4.10999678317533 | epot = -16.3905875389834 | etot = -5.62847186991536 +32000 ekin = 6.66584763664876 | erot = 4.10024297795102 | epot = -16.3945624842072 | etot = -5.62847186960746 +33000 ekin = 6.67923227191032 | erot = 4.09129207413366 | epot = -16.398996215263 | etot = -5.62847186921904 +34000 ekin = 6.69756137216835 | erot = 4.08414768607663 | epot = -16.4101809271347 | etot = -5.62847186888967 +35000 ekin = 6.72589628312086 | erot = 4.07950228497946 | epot = -16.4338704366878 | etot = -5.62847186858743 +36000 ekin = 6.76908557113719 | erot = 4.07778615492108 | epot = -16.4753435944362 | etot = -5.62847186837788 +37000 ekin = 6.83097506213408 | erot = 4.07899014040663 | epot = -16.5384370708783 | etot = -5.62847186833763 +38000 ekin = 6.91354703253176 | erot = 4.08242106390417 | epot = -16.6244399649597 | etot = -5.62847186852377 +39000 ekin = 7.01626065739838 | erot = 4.08652171942787 | epot = -16.7312542457772 | etot = -5.62847186895094 +40000 ekin = 7.13573792258334 | erot = 4.08884404540009 | epot = -16.8530538375759 | etot = -5.62847186959249 +41000 ekin = 7.26614194134518 | erot = 4.08627042537775 | epot = -16.9808842370344 | etot = -5.62847187031148 +42000 ekin = 7.40051154120591 | erot = 4.07546023443116 | epot = -17.1044436466278 | etot = -5.62847187099075 +43000 ekin = 7.53157437143692 | erot = 4.05344655359659 | epot = -17.2134927965851 | etot = -5.62847187155156 +44000 ekin = 7.65268317567645 | erot = 4.01819177227258 | epot = -17.2993468198235 | etot = -5.62847187187444 +45000 ekin = 7.75845343306887 | erot = 3.96898510895803 | epot = -17.3559104142067 | etot = -5.62847187217978 +46000 ekin = 7.84504377034638 | erot = 3.90454903064828 | epot = -17.3780646733318 | etot = -5.62847187233719 +47000 ekin = 7.91002390820626 | erot = 3.82478596555232 | epot = -17.3632817459108 | etot = -5.62847187215224 +48000 ekin = 7.95195705456501 | erot = 3.73154439390041 | epot = -17.311973320413 | etot = -5.62847187194754 +49000 ekin = 7.97001825706861 | erot = 3.6275200729508 | epot = -17.2260102016186 | etot = -5.62847187159922 +50000 ekin = 7.96375756700422 | erot = 3.51726958365139 | epot = -17.1094990215453 | etot = -5.62847187088966 +51000 ekin = 7.93280761300431 | erot = 3.40827188497864 | epot = -16.9695513688031 | etot = -5.62847187082019 +52000 ekin = 7.87656811744183 | erot = 3.30207418532557 | epot = -16.8071141735587 | etot = -5.62847187079128 +53000 ekin = 7.79531012541898 | erot = 3.19839984815428 | epot = -16.6221818441147 | etot = -5.62847187054148 +54000 ekin = 7.68952609570325 | erot = 3.09980185481829 | epot = -16.4177998208246 | etot = -5.62847187030301 +55000 ekin = 7.55966222141086 | erot = 3.00897426989539 | epot = -16.1971083614499 | etot = -5.62847187014369 +56000 ekin = 7.4059412450799 | erot = 2.92802865182258 | epot = -15.9624417669772 | etot = -5.62847187007475 +57000 ekin = 7.2281659814198 | erot = 2.85836584281787 | epot = -15.7150036943479 | etot = -5.62847187011025 +58000 ekin = 7.02573051397596 | erot = 2.80066522322027 | epot = -15.4548676074194 | etot = -5.62847187022315 +59000 ekin = 6.80455077165109 | erot = 2.75651944712021 | epot = -15.1895420860965 | etot = -5.62847186732517 +60000 ekin = 6.57760251691503 | erot = 2.72731501678723 | epot = -14.9333893991692 | etot = -5.62847186546695 +61000 ekin = 5.99884053189999 | erot = 2.65010269791689 | epot = -14.2774150331152 | etot = -5.6284718032983 +62000 ekin = 5.82217958652223 | erot = 2.65058478195176 | epot = -14.1012361774608 | etot = -5.6284718089868 +63000 ekin = 6.00993174210236 | erot = 2.71143483466413 | epot = -14.3498384845185 | etot = -5.62847190775202 +64000 ekin = 5.85096985050355 | erot = 2.7117391762473 | epot = -14.1911809366076 | etot = -5.62847190985675 +65000 ekin = 5.67959801442723 | erot = 2.70731630130169 | epot = -14.0153862253964 | etot = -5.62847190966753 +66000 ekin = 5.49812382731694 | erot = 2.69646895132519 | epot = -13.8230646880633 | etot = -5.62847190942114 +67000 ekin = 5.31011188753136 | erot = 2.67901331172419 | epot = -13.6175971082585 | etot = -5.62847190900291 +68000 ekin = 5.11964229582578 | erot = 2.65622197273437 | epot = -13.4043361770529 | etot = -5.62847190849276 +69000 ekin = 4.93067975207842 | erot = 2.63014135225731 | epot = -13.1892930124932 | etot = -5.62847190815746 +70000 ekin = 4.74697386617474 | erot = 2.60347312706344 | epot = -12.9789189008753 | etot = -5.62847190763708 +71000 ekin = 4.57222133259557 | erot = 2.57971589798969 | epot = -12.7804091377446 | etot = -5.62847190715932 +72000 ekin = 4.40959648507772 | erot = 2.56228295922529 | epot = -12.6003513510618 | etot = -5.62847190675876 +73000 ekin = 4.26170009573894 | erot = 2.55406076080147 | epot = -12.4442327629951 | etot = -5.62847190645466 +74000 ekin = 4.13052949790808 | erot = 2.557131558412 | epot = -12.3161329625868 | etot = -5.62847190626671 +75000 ekin = 4.01588192828862 | erot = 2.56608801434098 | epot = -12.2104419139899 | etot = -5.62847197136028 +76000 ekin = 3.95904625854757 | erot = 2.44184942386042 | epot = -12.0293675901712 | etot = -5.62847190776322 +77000 ekin = 4.02755960266353 | erot = 2.46007159499071 | epot = -12.116103109804 | etot = -5.62847191214981 +78000 ekin = 3.98785439943804 | erot = 2.49596945534623 | epot = -12.1122957670967 | etot = -5.62847191231245 +79000 ekin = 3.96575767721416 | erot = 2.54200842335471 | epot = -12.1362380131156 | etot = -5.62847191254671 +80000 ekin = 3.95961954869541 | erot = 2.59604589435614 | epot = -12.1841373558851 | etot = -5.62847191283359 +81000 ekin = 3.96734100032327 | erot = 2.6557706223237 | epot = -12.2515835357819 | etot = -5.62847191313495 +82000 ekin = 3.98651997822105 | erot = 2.71892569307102 | epot = -12.3339175847232 | etot = -5.62847191343116 +83000 ekin = 4.01459300302725 | erot = 2.78352190390217 | epot = -12.4265868206362 | etot = -5.62847191370674 +84000 ekin = 4.04956210608531 | erot = 2.84796629664438 | epot = -12.5260003165346 | etot = -5.62847191380496 +85000 ekin = 4.09049341026844 | erot = 2.91104365381121 | epot = -12.6300089781182 | etot = -5.62847191403855 +86000 ekin = 4.13484812560025 | erot = 2.9720116541911 | epot = -12.7353316940206 | etot = -5.62847191422921 +87000 ekin = 4.18003829184629 | erot = 3.03078479878308 | epot = -12.8392950049956 | etot = -5.62847191436619 +88000 ekin = 4.22360704724714 | erot = 3.08796574000345 | epot = -12.9400447017004 | etot = -5.62847191444985 +89000 ekin = 4.26326024607304 | erot = 3.14481288279509 | epot = -13.0365450433362 | etot = -5.62847191446803 +90000 ekin = 4.29588111790597 | erot = 3.20341713777037 | epot = -13.1277701703303 | etot = -5.62847191465392 +91000 ekin = 4.31697784577794 | erot = 3.26736040230181 | epot = -13.212810162646 | etot = -5.62847191456621 +92000 ekin = 4.32507837347559 | erot = 3.33931601944585 | epot = -13.2928663075904 | etot = -5.62847191466898 +93000 ekin = 4.31872212432177 | erot = 3.42036541916803 | epot = -13.3675594581782 | etot = -5.62847191468837 +94000 ekin = 4.29660005793274 | erot = 3.5120569475443 | epot = -13.4371289201543 | etot = -5.62847191467728 +95000 ekin = 4.25789021838825 | erot = 3.6160647566687 | epot = -13.5024268896673 | etot = -5.62847191461038 +96000 ekin = 4.20253661926483 | erot = 3.73412422729693 | epot = -13.5651327610316 | etot = -5.62847191446987 +97000 ekin = 4.13146529060001 | erot = 3.8680303743933 | epot = -13.6279675793422 | etot = -5.6284719143489 +98000 ekin = 4.04669071975339 | erot = 4.01885670334765 | epot = -13.6940193371957 | etot = -5.62847191409463 +99000 ekin = 3.95128630061884 | erot = 4.187728400135 | epot = -13.767486614563 | etot = -5.62847191380918 +100000 ekin = 3.84921784883049 | erot = 4.37558821791318 | epot = -13.8532779802878 | etot = -5.62847191354417 +101000 ekin = 3.74501223923277 | erot = 4.58258429231828 | epot = -13.956068444915 | etot = -5.62847191336391 +102000 ekin = 3.64330024870546 | erot = 4.80764134110159 | epot = -14.0794135031378 | etot = -5.62847191333073 +103000 ekin = 3.54831662006249 | erot = 5.04811575607592 | epot = -14.2249042896179 | etot = -5.62847191347951 +104000 ekin = 3.46349772064904 | erot = 5.29960820358542 | epot = -14.3915778382041 | etot = -5.62847191396964 +105000 ekin = 3.39136254536235 | erot = 5.55507704360083 | epot = -14.5749115034255 | etot = -5.62847191446236 +106000 ekin = 3.33356403744374 | erot = 5.8071875932503 | epot = -14.7692235454844 | etot = -5.62847191479038 +107000 ekin = 3.29209861353668 | erot = 6.0490668738685 | epot = -14.9696374027459 | etot = -5.6284719153407 +108000 ekin = 3.26748487341083 | erot = 6.27418243659812 | epot = -15.1701392258635 | etot = -5.62847191585455 +109000 ekin = 3.25930506886586 | erot = 6.4758541724443 | epot = -15.3636311580698 | etot = -5.62847191675962 +110000 ekin = 3.2656827282909 | erot = 6.64602097208043 | epot = -15.5401756176992 | etot = -5.62847191732783 +111000 ekin = 3.2852005917262 | erot = 6.77857539600456 | epot = -15.6922479055275 | etot = -5.62847191779676 +112000 ekin = 3.31659315707444 | erot = 6.86862760564094 | epot = -15.8136926809258 | etot = -5.62847191821046 +113000 ekin = 3.35860144230948 | erot = 6.91335224014968 | epot = -15.9004256006584 | etot = -5.6284719181992 +114000 ekin = 3.41073468124698 | erot = 6.91406610981346 | epot = -15.9532727088349 | etot = -5.62847191777451 +115000 ekin = 3.47381531534301 | erot = 6.87643065686537 | epot = -15.9787178894085 | etot = -5.62847191720015 +116000 ekin = 3.54886437558797 | erot = 6.80711139529244 | epot = -15.984447687959 | etot = -5.62847191707857 +117000 ekin = 3.63467409204973 | erot = 6.71320827683705 | epot = -15.9763542854639 | etot = -5.62847191657716 +118000 ekin = 3.72815555523582 | erot = 6.60276001485677 | epot = -15.9593874864274 | etot = -5.62847191633482 +119000 ekin = 3.82420980363939 | erot = 6.48288858478363 | epot = -15.93557030497 | etot = -5.62847191654703 +120000 ekin = 3.91797748357234 | erot = 6.35662792089918 | epot = -15.9030773212286 | etot = -5.62847191675707 +121000 ekin = 4.00591742044046 | erot = 6.22468993027114 | epot = -15.8590792676436 | etot = -5.62847191693197 +122000 ekin = 4.08550270322376 | erot = 6.08676575288909 | epot = -15.8007403736375 | etot = -5.62847191752465 +123000 ekin = 4.15433540908381 | erot = 5.94071572290349 | epot = -15.7235230494649 | etot = -5.62847191747758 +124000 ekin = 4.21272085203604 | erot = 5.7859073386943 | epot = -15.6271001078555 | etot = -5.62847191712512 +125000 ekin = 4.26325970413184 | erot = 5.62467373686559 | epot = -15.5164053575236 | etot = -5.62847191652619 +126000 ekin = 4.30880597980507 | erot = 5.46113290467094 | epot = -15.3984108007453 | etot = -5.62847191626933 +127000 ekin = 4.35136313111025 | erot = 5.29960307371332 | epot = -15.2794381205815 | etot = -5.62847191575791 +128000 ekin = 4.39391383900502 | erot = 5.14386269106641 | epot = -15.1662484454475 | etot = -5.62847191537605 +129000 ekin = 4.43858036063656 | erot = 4.99693296064706 | epot = -15.0639852363967 | etot = -5.6284719151131 +130000 ekin = 4.48619887382537 | erot = 4.86092637377905 | epot = -14.9755971627249 | etot = -5.62847191512053 +131000 ekin = 4.53629967746117 | erot = 4.7355227995548 | epot = -14.9002943921708 | etot = -5.62847191515479 +132000 ekin = 4.58794392436765 | erot = 4.62012473201898 | epot = -14.8365405715617 | etot = -5.62847191517503 +133000 ekin = 4.63977927970876 | erot = 4.51475331813975 | epot = -14.7830045130172 | etot = -5.62847191516872 +134000 ekin = 4.69096227444651 | erot = 4.41936571520131 | epot = -14.738799904783 | etot = -5.62847191513517 +135000 ekin = 4.74083332632072 | erot = 4.33399770983653 | epot = -14.7033029512384 | etot = -5.6284719150812 +136000 ekin = 4.78901374177403 | erot = 4.25873574864823 | epot = -14.6762214054338 | etot = -5.62847191501159 +137000 ekin = 4.8351903396627 | erot = 4.19345584709314 | epot = -14.6571181018645 | etot = -5.62847191510868 +138000 ekin = 4.87857190019245 | erot = 4.13759960010499 | epot = -14.6446434153654 | etot = -5.628471915068 +139000 ekin = 4.9193390426862 | erot = 4.09041841408156 | epot = -14.6382293717812 | etot = -5.62847191501339 +140000 ekin = 4.9580213261069 | erot = 4.05108530565772 | epot = -14.6375785467333 | etot = -5.62847191496867 +141000 ekin = 4.99519923255321 | erot = 4.01864210163627 | epot = -14.6423132491267 | etot = -5.62847191493722 +142000 ekin = 5.03134031865355 | erot = 3.99210960072451 | epot = -14.6519218343064 | etot = -5.62847191492836 +143000 ekin = 5.06663282814573 | erot = 3.97056100872237 | epot = -14.6656657518146 | etot = -5.62847191494651 +144000 ekin = 5.10088003253933 | erot = 3.9531838593664 | epot = -14.6825358068963 | etot = -5.6284719149906 +145000 ekin = 5.13347728619374 | erot = 3.93933318432643 | epot = -14.7012823855751 | etot = -5.62847191505492 +146000 ekin = 5.16346418936991 | erot = 3.92856945833561 | epot = -14.7205055628364 | etot = -5.62847191513091 +147000 ekin = 5.18962884502066 | erot = 3.92067778970094 | epot = -14.7387785499312 | etot = -5.62847191520956 +148000 ekin = 5.21063630104988 | erot = 3.91566839447772 | epot = -14.7547766108102 | etot = -5.62847191528256 +149000 ekin = 5.22515818277256 | erot = 3.91376203384928 | epot = -14.7673921319648 | etot = -5.628471915343 +150000 ekin = 5.23199081771384 | erot = 3.91536756918841 | epot = -14.7758303022869 | etot = -5.62847191538467 +151000 ekin = 5.23025857434836 | erot = 3.92102977399535 | epot = -14.7797602637291 | etot = -5.62847191538541 +152000 ekin = 5.21970456277572 | erot = 3.93136599417286 | epot = -14.7795424723185 | etot = -5.62847191536996 +153000 ekin = 5.20020715643885 | erot = 3.94729684642981 | epot = -14.775975918157 | etot = -5.62847191528831 +154000 ekin = 5.17219962280842 | erot = 3.96989664945391 | epot = -14.7705681875095 | etot = -5.6284719152472 +155000 ekin = 5.13597939415144 | erot = 4.00025654377857 | epot = -14.7647078530824 | etot = -5.62847191515234 +156000 ekin = 5.09227456538744 | erot = 4.03969792967839 | epot = -14.7604444100923 | etot = -5.62847191502649 +157000 ekin = 5.04214374655757 | erot = 4.08965648366349 | epot = -14.7602721451213 | etot = -5.62847191490026 +158000 ekin = 4.98664076893659 | erot = 4.15175637520604 | epot = -14.7668690589132 | etot = -5.62847191477057 +159000 ekin = 4.92656708226313 | erot = 4.22693785976679 | epot = -14.7819768568009 | etot = -5.62847191477094 +160000 ekin = 4.86235166664928 | erot = 4.31524574981736 | epot = -14.8060693313523 | etot = -5.62847191488569 +161000 ekin = 4.79340744408358 | erot = 4.41634192155675 | epot = -14.8382212806371 | etot = -5.62847191499678 +162000 ekin = 4.71931679137137 | erot = 4.52911647420282 | epot = -14.8769051807422 | etot = -5.62847191516803 +163000 ekin = 4.6396517883786 | erot = 4.65170333188703 | epot = -14.919827035611 | etot = -5.62847191534539 +164000 ekin = 4.55406399624263 | erot = 4.7816630174031 | epot = -14.964198929296 | etot = -5.62847191565023 +165000 ekin = 4.46213996067388 | erot = 4.91530272158869 | epot = -15.0059145982043 | etot = -5.62847191594171 +166000 ekin = 4.36388109534803 | erot = 5.04805357548557 | epot = -15.0404065870402 | etot = -5.62847191620659 +167000 ekin = 4.25995046842371 | erot = 5.1751106852223 | epot = -15.0635330700689 | etot = -5.62847191642292 +168000 ekin = 4.15154354282065 | erot = 5.29182746831876 | epot = -15.0718429277117 | etot = -5.62847191657225 +169000 ekin = 4.04026084727433 | erot = 5.39411747728063 | epot = -15.0628502412096 | etot = -5.62847191665469 +170000 ekin = 3.9279772383829 | erot = 5.47890367159884 | epot = -15.0353528265938 | etot = -5.62847191661206 +171000 ekin = 3.81680551395789 | erot = 5.5446021996112 | epot = -14.989879630019 | etot = -5.62847191644987 +172000 ekin = 3.70912194360857 | erot = 5.59119877272674 | epot = -14.928792632495 | etot = -5.62847191615971 +173000 ekin = 3.60767008609973 | erot = 5.62020496676 | epot = -14.8563469686163 | etot = -5.62847191575655 +174000 ekin = 3.51593123142691 | erot = 5.63484613588081 | epot = -14.7792492818561 | etot = -5.62847191454834 +175000 ekin = 3.43946966413885 | erot = 5.64148825119104 | epot = -14.7094298295818 | etot = -5.62847191425188 +176000 ekin = 3.38149964340037 | erot = 5.64304584979616 | epot = -14.6530174072225 | etot = -5.62847191402599 +177000 ekin = 3.34426304280352 | erot = 5.64075589500562 | epot = -14.6134908517397 | etot = -5.62847191393054 +178000 ekin = 3.32907821318153 | erot = 5.6342917192535 | epot = -14.5918418466211 | etot = -5.62847191418611 +179000 ekin = 3.33553286829373 | erot = 5.62088708741521 | epot = -14.5848918700478 | etot = -5.62847191433888 +180000 ekin = 3.36333384277269 | erot = 5.59827011329204 | epot = -14.5900758706831 | etot = -5.62847191461841 +181000 ekin = 3.4111832274471 | erot = 5.5636994923285 | epot = -14.6033546347483 | etot = -5.62847191497266 +182000 ekin = 3.47666657813938 | erot = 5.51442909119382 | epot = -14.6195675846752 | etot = -5.62847191534198 +183000 ekin = 3.5564662729713 | erot = 5.44847615754742 | epot = -14.6334143461254 | etot = -5.62847191560665 +184000 ekin = 3.64671110623906 | erot = 5.36528131962488 | epot = -14.6404643416901 | etot = -5.62847191582612 +185000 ekin = 3.7429424385425 | erot = 5.26596644090105 | epot = -14.6373807953573 | etot = -5.62847191591374 +186000 ekin = 3.84064021177422 | erot = 5.15359326678908 | epot = -14.6227053944198 | etot = -5.62847191585649 +187000 ekin = 3.93563840595015 | erot = 5.03296537332406 | epot = -14.5970756949479 | etot = -5.6284719156737 +188000 ekin = 4.024443084093 | erot = 4.91004205202575 | epot = -14.56295705154 | etot = -5.62847191542127 +189000 ekin = 4.1043748157031 | erot = 4.7910115792593 | epot = -14.5238583101449 | etot = -5.62847191518247 +190000 ekin = 4.1734883261999 | erot = 4.68117061833012 | epot = -14.4831308595833 | etot = -5.62847191505332 +191000 ekin = 4.23028845394438 | erot = 4.58386192798764 | epot = -14.4426222970223 | etot = -5.62847191509028 +192000 ekin = 4.27358054060648 | erot = 4.49984530057482 | epot = -14.401897756479 | etot = -5.62847191529769 +193000 ekin = 4.24592911993921 | erot = 4.46741799187519 | epot = -14.3418190226908 | etot = -5.62847191087637 +194000 ekin = 4.19994174150923 | erot = 4.47173701960612 | epot = -14.3001506793666 | etot = -5.62847191825126 +195000 ekin = 4.19981139522172 | erot = 4.4036551359031 | epot = -14.2319384423484 | etot = -5.62847191122363 +196000 ekin = 4.18831859749936 | erot = 4.32821378408509 | epot = -14.1450042928944 | etot = -5.62847191130993 +197000 ekin = 4.16445522600476 | erot = 4.24686919663338 | epot = -14.0397963337818 | etot = -5.62847191114364 +198000 ekin = 4.13074920372937 | erot = 4.15919636754533 | epot = -13.9184174820229 | etot = -5.62847191074818 +199000 ekin = 4.09062074736166 | erot = 4.06700829109793 | epot = -13.7861009486901 | etot = -5.62847191023052 +200000 ekin = 4.04792338687192 | erot = 3.97356549445309 | epot = -13.649960790969 | etot = -5.628471909644 +201000 ekin = 4.0066824491976 | erot = 3.88277215508942 | epot = -13.5179265133893 | etot = -5.62847190910232 +202000 ekin = 3.97063392471701 | erot = 3.79828207702051 | epot = -13.3973879104091 | etot = -5.6284719086716 +203000 ekin = 3.94283665189344 | erot = 3.72290259923721 | epot = -13.2942111595165 | etot = -5.62847190838587 +204000 ekin = 3.92540743372103 | erot = 3.65835216262312 | epot = -13.2122315045943 | etot = -5.62847190825014 +205000 ekin = 3.91946432177235 | erot = 3.60562062220839 | epot = -13.1535568521694 | etot = -5.62847190818865 +206000 ekin = 3.92515912499344 | erot = 3.56510062726484 | epot = -13.1187316605127 | etot = -5.62847190825447 +207000 ekin = 3.94166066189477 | erot = 3.53643554884964 | epot = -13.1065681191255 | etot = -5.62847190838107 +208000 ekin = 3.96741904659518 | erot = 3.5190928531884 | epot = -13.114983808319 | etot = -5.62847190853542 +209000 ekin = 3.99456273872549 | erot = 3.50083315850336 | epot = -13.1238678065883 | etot = -5.6284719093595 +210000 ekin = 4.04796401860086 | erot = 3.49168954890742 | epot = -13.168125481534 | etot = -5.62847191402569 +211000 ekin = 4.09773342715845 | erot = 3.4930481201277 | epot = -13.2192534546312 | etot = -5.6284719073451 +212000 ekin = 4.14205596974194 | erot = 3.50221111647712 | epot = -13.272738993685 | etot = -5.62847190746594 +213000 ekin = 4.18461227969058 | erot = 3.51992604962276 | epot = -13.3330102373193 | etot = -5.62847190800596 +214000 ekin = 4.22291801220809 | erot = 3.54318058637816 | epot = -13.3945705067352 | etot = -5.62847190814894 +215000 ekin = 4.2563906994383 | erot = 3.570186348328 | epot = -13.4550489560022 | etot = -5.62847190823593 +216000 ekin = 4.2851705613054 | erot = 3.59920416165248 | epot = -13.5128466312758 | etot = -5.62847190831795 +217000 ekin = 4.30951457891106 | erot = 3.62862634730446 | epot = -13.5666128346039 | etot = -5.6284719083884 +218000 ekin = 4.33022749097326 | erot = 3.6563911824752 | epot = -13.6150905819273 | etot = -5.62847190847882 +219000 ekin = 4.34822739188537 | erot = 3.68015661121711 | epot = -13.6568559116855 | etot = -5.62847190858298 +220000 ekin = 4.36437280258125 | erot = 3.69755509928731 | epot = -13.6903998105138 | etot = -5.62847190864523 +221000 ekin = 4.37954317243207 | erot = 3.70660976824576 | epot = -13.7146248493696 | etot = -5.62847190869182 +222000 ekin = 4.39451292716876 | erot = 3.70596363375701 | epot = -13.7289484695945 | etot = -5.62847190866875 +223000 ekin = 4.41008213188782 | erot = 3.69513355487823 | epot = -13.7336875953401 | etot = -5.62847190857404 +224000 ekin = 4.42678943726031 | erot = 3.67466536393953 | epot = -13.7299267097399 | etot = -5.62847190854008 +225000 ekin = 4.44460701700765 | erot = 3.64600909388441 | epot = -13.7190880192614 | etot = -5.6284719083693 +226000 ekin = 4.47380092381616 | erot = 3.58830814099361 | epot = -13.69058097804 | etot = -5.62847191323027 +227000 ekin = 4.56056009802499 | erot = 3.47269306832995 | epot = -13.6617250773531 | etot = -5.62847191099815 +228000 ekin = 4.61083327531008 | erot = 3.40803816011441 | epot = -13.6473433475484 | etot = -5.62847191212392 +229000 ekin = 4.63150013167911 | erot = 3.35898149000892 | epot = -13.6189535337052 | etot = -5.62847191201718 +230000 ekin = 4.65431068143946 | erot = 3.31343017818568 | epot = -13.5962127716265 | etot = -5.62847191200139 +231000 ekin = 4.67934821404752 | erot = 3.27332737527216 | epot = -13.5811475014857 | etot = -5.62847191216602 +232000 ekin = 4.70592354946218 | erot = 3.23944506667555 | epot = -13.5738405284598 | etot = -5.62847191232205 +233000 ekin = 4.73271416122442 | erot = 3.21144788525773 | epot = -13.5726339590415 | etot = -5.62847191255935 +234000 ekin = 4.75943444984945 | erot = 3.19078729233504 | epot = -13.5786936545765 | etot = -5.62847191239206 +235000 ekin = 4.78642241817988 | erot = 3.18021193976644 | epot = -13.5951062703926 | etot = -5.62847191244628 +236000 ekin = 4.81315037988122 | erot = 3.1801732533471 | epot = -13.6217955456949 | etot = -5.62847191246663 +237000 ekin = 4.83923297185456 | erot = 3.19145400453184 | epot = -13.6591588888775 | etot = -5.62847191249107 +238000 ekin = 4.86487585931703 | erot = 3.21481908800045 | epot = -13.7081668597312 | etot = -5.6284719124137 +239000 ekin = 4.8906393171484 | erot = 3.25114955281718 | epot = -13.7702607826794 | etot = -5.6284719127138 +240000 ekin = 4.91656145052454 | erot = 3.29901781218542 | epot = -13.8440511754868 | etot = -5.62847191277685 +241000 ekin = 4.94245255089272 | erot = 3.35699698381213 | epot = -13.9279214477077 | etot = -5.62847191300285 +242000 ekin = 4.9676738034608 | erot = 3.42365009425621 | epot = -14.0197958109172 | etot = -5.62847191320015 +243000 ekin = 5.00573446223301 | erot = 3.47030260471464 | epot = -14.1045089792072 | etot = -5.6284719122595 +244000 ekin = 5.06987350319691 | erot = 3.50985787352737 | epot = -14.2082032932914 | etot = -5.62847191656711 +245000 ekin = 5.0840511595776 | erot = 3.57323736718629 | epot = -14.2857604930724 | etot = -5.62847196630849 +246000 ekin = 5.1386728156871 | erot = 3.53022410786619 | epot = -14.2973688418925 | etot = -5.62847191833917 +247000 ekin = 5.24446071734938 | erot = 3.63707192639368 | epot = -14.5100045566448 | etot = -5.62847191290176 +248000 ekin = 5.23528120841874 | erot = 3.74023330973652 | epot = -14.6039864311631 | etot = -5.62847191300786 +249000 ekin = 5.2126007843532 | erot = 3.83729795659792 | epot = -14.6783706538224 | etot = -5.62847191287131 +250000 ekin = 5.1783908125047 | erot = 3.92749000333375 | epot = -14.7343527284444 | etot = -5.62847191260599 +251000 ekin = 5.13586036334126 | erot = 4.01108345357157 | epot = -14.7754157290627 | etot = -5.62847191214983 +252000 ekin = 5.08918292106614 | erot = 4.09018694183985 | epot = -14.8078417745552 | etot = -5.62847191164922 +253000 ekin = 5.04264218495584 | erot = 4.16759058211337 | epot = -14.8387046782764 | etot = -5.62847191120718 +254000 ekin = 4.99116344079271 | erot = 4.24248912287346 | epot = -14.8621245493485 | etot = -5.62847198568235 +255000 ekin = 4.72637462800591 | erot = 4.24407837663544 | epot = -14.5989249326067 | etot = -5.62847192796535 +256000 ekin = 4.59834109997945 | erot = 4.36369782208908 | epot = -14.5905108364758 | etot = -5.62847191440726 +257000 ekin = 4.77089539877071 | erot = 4.60066315313584 | epot = -15.0000305289667 | etot = -5.62847197706018 +258000 ekin = 4.85704242990276 | erot = 4.66807324375475 | epot = -15.15358758141 | etot = -5.62847190775251 +259000 ekin = 4.89901811472448 | erot = 4.72718635920299 | epot = -15.2546763808506 | etot = -5.62847190692317 +260000 ekin = 4.94107094739493 | erot = 4.79406863685127 | epot = -15.3636114914047 | etot = -5.62847190715847 +261000 ekin = 4.98242309075064 | erot = 4.86508628580449 | epot = -15.4759812846147 | etot = -5.62847190805952 +262000 ekin = 5.01659840998678 | erot = 4.93871137847133 | epot = -15.5837816973583 | etot = -5.62847190890018 +263000 ekin = 5.0398266119465 | erot = 5.00983839411183 | epot = -15.6781369155651 | etot = -5.62847190950679 +264000 ekin = 5.04732696350029 | erot = 5.07389667598189 | epot = -15.7496955495877 | etot = -5.62847191010551 +265000 ekin = 5.03448807085276 | erot = 5.12688367712678 | epot = -15.7898436586171 | etot = -5.62847191063758 +266000 ekin = 4.99773438959841 | erot = 5.16480683531284 | epot = -15.7910131359598 | etot = -5.62847191104857 +267000 ekin = 4.93508497406515 | erot = 5.18388050749872 | epot = -15.7474373928659 | etot = -5.62847191130205 +268000 ekin = 4.84654531471177 | erot = 5.18063468558716 | epot = -15.655651911682 | etot = -5.62847191138309 +269000 ekin = 4.73423214274983 | erot = 5.15198859731787 | epot = -15.5146926513571 | etot = -5.62847191128937 +270000 ekin = 4.60224202248884 | erot = 5.0954068881696 | epot = -15.3261208188956 | etot = -5.62847190823717 +271000 ekin = 4.45636876655286 | erot = 5.00923317388324 | epot = -15.094073848202 | etot = -5.62847190776593 +272000 ekin = 4.30375505735806 | erot = 4.89315778304422 | epot = -14.8253847474981 | etot = -5.62847190709586 +273000 ekin = 4.15244061480226 | erot = 4.74862648123577 | epot = -14.5295390022984 | etot = -5.62847190626042 +274000 ekin = 4.01137482334719 | erot = 4.57896672456709 | epot = -14.2188134532273 | etot = -5.62847190531298 +275000 ekin = 3.87388872892913 | erot = 4.3895080579543 | epot = -13.8918687169958 | etot = -5.6284719301124 +276000 ekin = 3.70828148350437 | erot = 4.18975567950365 | epot = -13.5265090654718 | etot = -5.62847190246383 +277000 ekin = 3.74025187940247 | erot = 3.9889440521083 | epot = -13.3576678645683 | etot = -5.6284719330575 +278000 ekin = 3.74221760775476 | erot = 3.77038543692233 | epot = -13.141074947917 | etot = -5.62847190323991 +279000 ekin = 3.75220115766733 | erot = 3.55790331815025 | epot = -12.9385763794584 | etot = -5.62847190364078 +280000 ekin = 3.77561814014455 | erot = 3.35781654492889 | epot = -12.761906588381 | etot = -5.62847190330753 +281000 ekin = 3.81272927484615 | erot = 3.17409695196621 | epot = -12.615298129818 | etot = -5.62847190300567 +282000 ekin = 3.8650198803656 | erot = 3.00952640155287 | epot = -12.5030181842053 | etot = -5.62847190228687 +283000 ekin = 3.93628900406623 | erot = 2.86613168182149 | epot = -12.4308925881233 | etot = -5.62847190223561 +284000 ekin = 4.02702703049906 | erot = 2.74480306500276 | epot = -12.4003019978982 | etot = -5.62847190239635 +285000 ekin = 4.14139706639541 | erot = 2.64599110157975 | epot = -12.4158600691614 | etot = -5.62847190118625 +286000 ekin = 4.28525774917777 | erot = 2.5695076248925 | epot = -12.4832372763168 | etot = -5.62847190224656 +287000 ekin = 4.44987555795207 | erot = 2.51493810068279 | epot = -12.593285560952 | etot = -5.62847190231719 +288000 ekin = 4.63520922264523 | erot = 2.48100112555547 | epot = -12.7446822515429 | etot = -5.62847190334219 +289000 ekin = 4.83125797005403 | erot = 2.46527241539456 | epot = -12.9250022896833 | etot = -5.6284719042347 +290000 ekin = 5.02763799219358 | erot = 2.46542435681751 | epot = -13.1215342540964 | etot = -5.62847190508529 +291000 ekin = 5.21465468575785 | erot = 2.47913524144451 | epot = -13.3222618329661 | etot = -5.62847190576375 +292000 ekin = 5.38472348790201 | erot = 2.50416430328942 | epot = -13.5173596974294 | etot = -5.62847190623798 +293000 ekin = 5.53302487062945 | erot = 2.53823701976243 | epot = -13.6997337969532 | etot = -5.62847190656128 +294000 ekin = 5.65718701899543 | erot = 2.57877496352923 | epot = -13.8644338893352 | etot = -5.62847190681054 +295000 ekin = 5.75652780496729 | erot = 2.62269919784018 | epot = -14.0076989098362 | etot = -5.62847190702875 +296000 ekin = 5.83139499491568 | erot = 2.66652171228923 | epot = -14.1263886144125 | etot = -5.62847190720756 +297000 ekin = 5.882823563323 | erot = 2.70675614330057 | epot = -14.2180516139338 | etot = -5.62847190731017 +298000 ekin = 5.91239748765333 | erot = 2.74048494300737 | epot = -14.2813543379694 | etot = -5.62847190730872 +299000 ekin = 5.92208198046601 | erot = 2.76585299302064 | epot = -14.3164068806918 | etot = -5.62847190720516 +300000 ekin = 5.9139094201893 | erot = 2.78233336188598 | epot = -14.3247146891002 | etot = -5.62847190702494 +301000 ekin = 5.8896213351144 | erot = 2.79074353675919 | epot = -14.3088367786675 | etot = -5.62847190679387 +302000 ekin = 5.85048781421133 | erot = 2.79307875791735 | epot = -14.2720384786508 | etot = -5.62847190652211 +303000 ekin = 5.79743517877185 | erot = 2.79223225552608 | epot = -14.2181393405071 | etot = -5.62847190620919 +304000 ekin = 5.73124340760708 | erot = 2.79262915089302 | epot = -14.152344464163 | etot = -5.62847190566291 +305000 ekin = 5.65258268469947 | erot = 2.79940899091141 | epot = -14.0804635809917 | etot = -5.62847190538081 +306000 ekin = 5.56254653523144 | erot = 2.81503734235102 | epot = -14.0060557827401 | etot = -5.62847190515761 +307000 ekin = 5.46251129680771 | erot = 2.8407589238596 | epot = -13.9317421257007 | etot = -5.62847190503336 +308000 ekin = 5.35391293499841 | erot = 2.87633235163905 | epot = -13.8587171916691 | etot = -5.6284719050316 +309000 ekin = 5.23805007411562 | erot = 2.91996940722861 | epot = -13.7864913863792 | etot = -5.62847190503493 +310000 ekin = 5.1161387582238 | erot = 2.96880482959449 | epot = -13.7134154931036 | etot = -5.62847190528531 +311000 ekin = 4.98925852659244 | erot = 3.01839769775032 | epot = -13.6361281298098 | etot = -5.62847190546702 +312000 ekin = 4.85867326622229 | erot = 3.06421411592692 | epot = -13.5513592877705 | etot = -5.62847190562128 +313000 ekin = 4.72585112667392 | erot = 3.10236590329129 | epot = -13.4566889356282 | etot = -5.62847190566301 +314000 ekin = 4.5929342104636 | erot = 3.13002199528236 | epot = -13.3514281113021 | etot = -5.62847190555609 +315000 ekin = 4.46270669971744 | erot = 3.14588950386823 | epot = -13.2370681089026 | etot = -5.62847190531692 +316000 ekin = 4.33845457034406 | erot = 3.15016989317518 | epot = -13.1170963685036 | etot = -5.62847190498433 +317000 ekin = 4.22370149067494 | erot = 3.14429402986633 | epot = -12.9964674251473 | etot = -5.62847190460606 +318000 ekin = 4.12188681800985 | erot = 3.13056754977697 | epot = -12.8809262720118 | etot = -5.62847190422498 +319000 ekin = 4.03607214172158 | erot = 3.11184182786797 | epot = -12.7763858734595 | etot = -5.62847190386996 +320000 ekin = 3.96873641009138 | erot = 3.09128048611575 | epot = -12.6884887997592 | etot = -5.62847190355207 +321000 ekin = 3.92167797369667 | erot = 3.07226107993859 | epot = -12.6224109569052 | etot = -5.62847190326996 +322000 ekin = 3.89600971422886 | erot = 3.05833648374322 | epot = -12.5828181009992 | etot = -5.62847190302713 +323000 ekin = 3.89216326552237 | erot = 3.05323078720034 | epot = -12.5738659555586 | etot = -5.62847190283586 +324000 ekin = 3.90971752721021 | erot = 3.06065920137141 | epot = -12.5988486315804 | etot = -5.62847190299879 +325000 ekin = 3.94474197767314 | erot = 3.08325557842132 | epot = -12.6564694593425 | etot = -5.62847190324804 +326000 ekin = 3.99225791211577 | erot = 3.12131666195312 | epot = -12.74204647784 | etot = -5.62847190377106 +327000 ekin = 4.04715751818396 | erot = 3.1727757387251 | epot = -12.8484051614822 | etot = -5.6284719045731 +328000 ekin = 4.10306827948901 | erot = 3.23289809100399 | epot = -12.9644382760934 | etot = -5.62847190560038 +329000 ekin = 4.15294077796041 | erot = 3.29460254685698 | epot = -13.0760152314909 | etot = -5.62847190667349 +330000 ekin = 4.1904608637735 | erot = 3.34957314358157 | epot = -13.1685059148568 | etot = -5.62847190750169 +331000 ekin = 4.21187936703383 | erot = 3.38989153265768 | epot = -13.2302428076589 | etot = -5.62847190796742 +332000 ekin = 4.21589857652203 | erot = 3.41075094374301 | epot = -13.2551214281195 | etot = -5.62847190785443 +333000 ekin = 4.20485265998752 | erot = 3.41174399824678 | epot = -13.2450685654283 | etot = -5.628471907194 +334000 ekin = 4.18435368274816 | erot = 3.39692225044427 | epot = -13.2097478393505 | etot = -5.62847190615809 +335000 ekin = 4.16205455860123 | erot = 3.37367623594531 | epot = -13.1642026995331 | etot = -5.62847190498657 +336000 ekin = 4.14609491419202 | erot = 3.35093309666816 | epot = -13.1254999147641 | etot = -5.62847190390388 +337000 ekin = 4.14364358929798 | erot = 3.33736964606269 | epot = -13.1094851384318 | etot = -5.6284719030711 +338000 ekin = 4.15982493121391 | erot = 3.33968220643224 | epot = -13.1279790403763 | etot = -5.62847190273014 +339000 ekin = 4.19714166714036 | erot = 3.36120406394876 | epot = -13.1868176336954 | etot = -5.62847190260627 +340000 ekin = 4.25518474379064 | erot = 3.40394456534699 | epot = -13.2876012119366 | etot = -5.628471902799 +341000 ekin = 4.33079125357956 | erot = 3.46797257818277 | epot = -13.4272357350008 | etot = -5.62847190323849 +342000 ekin = 4.41854745256192 | erot = 3.55173943759763 | epot = -13.5987587940061 | etot = -5.62847190384659 +343000 ekin = 4.5115386483586 | erot = 3.65250494550388 | epot = -13.7925154984096 | etot = -5.6284719045471 +344000 ekin = 4.60219231315277 | erot = 3.76671918647586 | epot = -13.9973834048833 | etot = -5.62847190525472 +345000 ekin = 4.68312343517509 | erot = 3.89042211424083 | epot = -14.2020174553193 | etot = -5.6284719059034 +346000 ekin = 4.74786790537578 | erot = 4.01955036383248 | epot = -14.3958901756503 | etot = -5.628471906442 +347000 ekin = 4.79150376884344 | erot = 4.15019529883455 | epot = -14.570170974473 | etot = -5.62847190679502 +348000 ekin = 4.81117855584063 | erot = 4.27877359763513 | epot = -14.718424060525 | etot = -5.6284719070492 +349000 ekin = 4.80564918858235 | erot = 4.40205662691375 | epot = -14.8361777226639 | etot = -5.6284719071678 +350000 ekin = 4.77545945328399 | erot = 4.51714564004313 | epot = -14.9210770005203 | etot = -5.62847190719314 +351000 ekin = 4.72262273321761 | erot = 4.62116010887444 | epot = -14.9722547492962 | etot = -5.62847190720411 +352000 ekin = 4.65007958814115 | erot = 4.71078593019996 | epot = -14.989337425621 | etot = -5.62847190727985 +353000 ekin = 4.56109157465486 | erot = 4.7818033558294 | epot = -14.971366837947 | etot = -5.6284719074627 +354000 ekin = 4.45876151246803 | erot = 4.8289597964644 | epot = -14.9161932166554 | etot = -5.62847190772297 +355000 ekin = 4.34584612945877 | erot = 4.84663553107962 | epot = -14.8209535684629 | etot = -5.62847190792453 +356000 ekin = 4.22495470321376 | erot = 4.83038190908079 | epot = -14.6838085201839 | etot = -5.62847190788934 +357000 ekin = 4.09903296595215 | erot = 4.77873075093123 | epot = -14.5062356243656 | etot = -5.62847190748225 +358000 ekin = 3.97178667556377 | erot = 4.69444561049166 | epot = -14.2947041927644 | etot = -5.62847190670902 +359000 ekin = 3.84767298929744 | erot = 4.58431182213364 | epot = -14.0604567171835 | etot = -5.6284719057524 +360000 ekin = 3.73136439808791 | erot = 4.4574661315761 | epot = -13.817302434422 | etot = -5.62847190475798 +361000 ekin = 3.62758093165424 | erot = 4.3237906450543 | epot = -13.5798434807399 | etot = -5.62847190403139 +362000 ekin = 3.54294892306402 | erot = 4.19358097114648 | epot = -13.3650017978878 | etot = -5.62847190367727 +363000 ekin = 3.47837311690952 | erot = 4.07207692082501 | epot = -13.1789219412918 | etot = -5.6284719035573 +364000 ekin = 3.43225009805526 | erot = 3.96193194141973 | epot = -13.0226539430622 | etot = -5.62847190358719 +365000 ekin = 3.40198388462799 | erot = 3.86460642705559 | epot = -12.8950622153685 | etot = -5.62847190368494 +366000 ekin = 3.38451833851579 | erot = 3.78104622244878 | epot = -12.7940364647457 | etot = -5.62847190378114 +367000 ekin = 3.37682483157396 | erot = 3.71218000857552 | epot = -12.7174767439907 | etot = -5.62847190384127 +368000 ekin = 3.37625204137715 | erot = 3.65912147822917 | epot = -12.6638454234593 | etot = -5.628471903853 +369000 ekin = 3.380746367259 | erot = 3.62312680344518 | epot = -12.6323450745294 | etot = -5.62847190382522 +370000 ekin = 3.3889463669779 | erot = 3.60538856637072 | epot = -12.6228068371684 | etot = -5.62847190381979 +371000 ekin = 3.40011634059004 | erot = 3.60672333637875 | epot = -12.6353115807155 | etot = -5.62847190374667 +372000 ekin = 3.41430323561842 | erot = 3.62748920223738 | epot = -12.6702643415539 | etot = -5.62847190369808 +373000 ekin = 3.43217624794534 | erot = 3.66740997408251 | epot = -12.7280581255706 | etot = -5.62847190354274 +374000 ekin = 3.45538314685052 | erot = 3.7253207076594 | epot = -12.809175758137 | etot = -5.62847190362708 +375000 ekin = 3.48458983102283 | erot = 3.79950576965501 | epot = -12.9125675044332 | etot = -5.62847190375535 +376000 ekin = 3.51994630862302 | erot = 3.88772077540614 | epot = -13.036138987954 | etot = -5.62847190392486 +377000 ekin = 3.56162263238158 | erot = 3.98718032085896 | epot = -13.1772748573335 | etot = -5.62847190409292 +378000 ekin = 3.61009229017818 | erot = 4.09470007580354 | epot = -13.3332642702852 | etot = -5.62847190430351 +379000 ekin = 3.6662193925075 | erot = 4.20668278514851 | epot = -13.5013740820978 | etot = -5.62847190444178 +380000 ekin = 3.73222313433561 | erot = 4.31893025304286 | epot = -13.6796252922566 | etot = -5.62847190487811 +381000 ekin = 3.80656943721869 | erot = 4.42661769093369 | epot = -13.8616590336024 | etot = -5.62847190544999 +382000 ekin = 3.88594558524316 | erot = 4.52459411504536 | epot = -14.0390116063713 | etot = -5.62847190608281 +383000 ekin = 3.96695089997732 | erot = 4.60747433893913 | epot = -14.2028971456399 | etot = -5.62847190672346 +384000 ekin = 4.04619645065851 | erot = 4.66967915256757 | epot = -14.3443475105221 | etot = -5.62847190729599 +385000 ekin = 4.12092029135741 | erot = 4.70599192061983 | epot = -14.4553841196463 | etot = -5.62847190766905 +386000 ekin = 4.18945537161052 | erot = 4.71237691680779 | epot = -14.5303041965239 | etot = -5.62847190810561 +387000 ekin = 4.24770733743672 | erot = 4.6853187164418 | epot = -14.5614979619324 | etot = -5.62847190805387 +388000 ekin = 4.29400518231241 | erot = 4.62433064766082 | epot = -14.5468077376836 | etot = -5.62847190771033 +389000 ekin = 4.32973751034516 | erot = 4.53230747816488 | epot = -14.490516895674 | etot = -5.62847190716399 +390000 ekin = 4.35696496431934 | erot = 4.41432356916916 | epot = -14.3997604400568 | etot = -5.62847190656826 +391000 ekin = 4.37768888460328 | erot = 4.27672755002634 | epot = -14.2828883405661 | etot = -5.62847190593644 +392000 ekin = 4.39398588700305 | erot = 4.12625191226902 | epot = -14.1487097046515 | etot = -5.62847190537946 +393000 ekin = 4.40738241117814 | erot = 3.96936593197269 | epot = -14.0052202479737 | etot = -5.62847190482285 +394000 ekin = 4.41937568155273 | erot = 3.81285278688638 | epot = -13.8607003731014 | etot = -5.62847190466234 +395000 ekin = 4.429887681643 | erot = 3.66065946576785 | epot = -13.7190190519414 | etot = -5.62847190453055 +396000 ekin = 4.43847476589413 | erot = 3.51525603215846 | epot = -13.5822027024437 | etot = -5.6284719043911 +397000 ekin = 4.44517728397444 | erot = 3.37891512777923 | epot = -13.4525643159698 | etot = -5.62847190421616 +398000 ekin = 4.45064950026545 | erot = 3.25392386318522 | epot = -13.3330452674466 | etot = -5.62847190399591 +399000 ekin = 4.45613851378025 | erot = 3.14269651880886 | epot = -13.2273069363872 | etot = -5.62847190379807 +400000 ekin = 4.46297608306431 | erot = 3.04745583064105 | epot = -13.1389038172501 | etot = -5.62847190354471 +401000 ekin = 4.47275546002442 | erot = 2.97053701409529 | epot = -13.0717643774788 | etot = -5.62847190335911 +402000 ekin = 4.48672336701788 | erot = 2.91396522578301 | epot = -13.029160496141 | etot = -5.62847190334015 +403000 ekin = 4.50482841073211 | erot = 2.87870251807445 | epot = -13.0120028324215 | etot = -5.62847190361493 +404000 ekin = 4.524843257315 | erot = 2.86379686212345 | epot = -13.0171120236897 | etot = -5.6284719042513 +405000 ekin = 4.54178669954638 | erot = 2.8653512056657 | epot = -13.0356098106887 | etot = -5.62847190547664 +406000 ekin = 4.54812186978994 | erot = 2.8756562345168 | epot = -13.0522500109031 | etot = -5.62847190659635 +407000 ekin = 4.53567765664406 | erot = 2.88781666331989 | epot = -13.0519662273854 | etot = -5.62847190742146 +408000 ekin = 4.49806839875085 | erot = 2.89717319273749 | epot = -13.0237134991376 | etot = -5.62847190764926 +409000 ekin = 4.43289041828323 | erot = 2.9029317342836 | epot = -12.9642940598422 | etot = -5.62847190727535 +410000 ekin = 4.34222243514944 | erot = 2.90784571762389 | epot = -12.8785400593187 | etot = -5.62847190654535 +411000 ekin = 4.23122328985304 | erot = 2.91632332328884 | epot = -12.7760185189366 | etot = -5.62847190579472 +412000 ekin = 4.10591302472356 | erot = 2.93234263224213 | epot = -12.6667275622006 | etot = -5.62847190523494 +413000 ekin = 3.97147909139366 | erot = 2.95826875335732 | epot = -12.5582197496564 | etot = -5.62847190490539 +414000 ekin = 3.83169645331895 | erot = 2.99487215437993 | epot = -12.4550405124416 | etot = -5.62847190474269 +415000 ekin = 3.68915556889422 | erot = 3.04191716150965 | epot = -12.3595446350688 | etot = -5.62847190466496 +416000 ekin = 3.54575553260147 | erot = 3.09878213610582 | epot = -12.2730095733191 | etot = -5.62847190461177 +417000 ekin = 3.40315271148973 | erot = 3.16484246788968 | epot = -12.1964670839311 | etot = -5.62847190455169 +418000 ekin = 3.26306253875921 | erot = 3.23960054551429 | epot = -12.1311349887461 | etot = -5.62847190447262 +419000 ekin = 3.12743539448628 | erot = 3.32265867808808 | epot = -12.0785659769468 | etot = -5.62847190437241 +420000 ekin = 2.99854685250536 | erot = 3.41362396343085 | epot = -12.0406427201918 | etot = -5.62847190425557 +421000 ekin = 2.87901712494606 | erot = 3.5119788037687 | epot = -12.0194678328506 | etot = -5.62847190413584 +422000 ekin = 2.77174596054379 | erot = 3.61690112201243 | epot = -12.0171189865972 | etot = -5.62847190404102 +423000 ekin = 2.67973794666689 | erot = 3.72700827484235 | epot = -12.0352181255237 | etot = -5.62847190401442 +424000 ekin = 2.60579870930555 | erot = 3.84002717526432 | epot = -12.074297788682 | etot = -5.62847190411217 +425000 ekin = 2.55208954529187 | erot = 3.95244167891433 | epot = -12.1330031286045 | etot = -5.62847190439832 +426000 ekin = 2.51954653046236 | erot = 4.05920212805388 | epot = -12.2072205634457 | etot = -5.62847190492948 +427000 ekin = 2.50725893892059 | erot = 4.15363681828261 | epot = -12.2893676629178 | etot = -5.62847190571456 +428000 ekin = 2.51210485176412 | erot = 4.22782399612785 | epot = -12.3684007545411 | etot = -5.62847190664909 +429000 ekin = 2.52911833234268 | erot = 4.27377369071121 | epot = -12.4313639305338 | etot = -5.62847190747988 +430000 ekin = 2.55284926702148 | erot = 4.28551618825896 | epot = -12.4668373631688 | etot = -5.6284719078884 +431000 ekin = 2.57924139421313 | erot = 4.26142412036458 | epot = -12.4691374222602 | etot = -5.62847190768247 +432000 ekin = 2.60692475468281 | erot = 4.20541068246078 | epot = -12.4408073440803 | etot = -5.62847190693669 +433000 ekin = 2.63712842984009 | erot = 4.12604912501212 | epot = -12.3916494607877 | etot = -5.62847190593547 +434000 ekin = 2.67245542243098 | erot = 4.03405948921194 | epot = -12.3349868166311 | etot = -5.62847190498821 +435000 ekin = 2.71543854641988 | erot = 3.93961255970513 | epot = -12.2835230104087 | etot = -5.62847190428369 +436000 ekin = 2.76760991343117 | erot = 3.85063248522731 | epot = -12.2467143025347 | etot = -5.62847190387622 +437000 ekin = 2.82920515673023 | erot = 3.77223859649696 | epot = -12.2299156569534 | etot = -5.62847190372624 +438000 ekin = 2.89929820059969 | erot = 3.70707509974139 | epot = -12.2348452041086 | etot = -5.62847190376755 +439000 ekin = 2.97609334156257 | erot = 3.65590372387851 | epot = -12.2604689693811 | etot = -5.62847190394 +440000 ekin = 3.0572090661351 | erot = 3.61815200782515 | epot = -12.3038329781603 | etot = -5.62847190420003 +441000 ekin = 3.13989672829312 | erot = 3.5923230239825 | epot = -12.360691656793 | etot = -5.62847190451741 +442000 ekin = 3.2211992751893 | erot = 3.57626892518592 | epot = -12.4259401052482 | etot = -5.62847190487303 +443000 ekin = 3.29807867302227 | erot = 3.56737972994689 | epot = -12.4939303082158 | etot = -5.62847190524664 +444000 ekin = 3.36753883944179 | erot = 3.56276348926254 | epot = -12.5587742343224 | etot = -5.62847190561804 +445000 ekin = 3.42676046581367 | erot = 3.55942025918075 | epot = -12.6146526309594 | etot = -5.62847190596496 +446000 ekin = 3.47324383647347 | erot = 3.55443462308445 | epot = -12.6561503658264 | etot = -5.62847190626847 +447000 ekin = 3.50497354376933 | erot = 3.54511419619531 | epot = -12.6785596464708 | etot = -5.62847190650619 +448000 ekin = 3.52056213084159 | erot = 3.5297410071025 | epot = -12.678775044464 | etot = -5.62847190651992 +449000 ekin = 3.51939696591908 | erot = 3.50705904511348 | epot = -12.6549279176377 | etot = -5.6284719066051 +450000 ekin = 3.50164536054644 | erot = 3.47565071066506 | epot = -12.605767977811 | etot = -5.62847190659949 +451000 ekin = 3.46824790708968 | erot = 3.434721512032 | epot = -12.5314413256229 | etot = -5.62847190650123 +452000 ekin = 3.42090312737986 | erot = 3.38414558730049 | epot = -12.433520620992 | etot = -5.62847190631168 +453000 ekin = 3.36201791829813 | erot = 3.32449206046166 | epot = -12.3149818847957 | etot = -5.62847190603594 +454000 ekin = 3.29463316061968 | erot = 3.2570173981978 | epot = -12.1801224645013 | etot = -5.62847190568382 +455000 ekin = 3.22233274900136 | erot = 3.18360703277462 | epot = -12.034411687045 | etot = -5.62847190526907 +456000 ekin = 3.14914248629959 | erot = 3.10666992198597 | epot = -11.884284313096 | etot = -5.62847190481048 +457000 ekin = 3.07939737174129 | erot = 3.02894564058933 | epot = -11.7368149166696 | etot = -5.62847190433899 +458000 ekin = 3.01756413268935 | erot = 2.95322108562861 | epot = -11.5992571221695 | etot = -5.62847190385151 +459000 ekin = 2.96810632524382 | erot = 2.88249754736357 | epot = -11.4790757760119 | etot = -5.62847190340455 +460000 ekin = 2.93513889003322 | erot = 2.81955267521 | epot = -11.3831634682776 | etot = -5.6284719030344 +461000 ekin = 2.92205746388576 | erot = 2.76669234907988 | epot = -11.3172217157448 | etot = -5.62847190277913 +462000 ekin = 2.93114290150317 | erot = 2.72556812595781 | epot = -11.2851829301332 | etot = -5.62847190267221 +463000 ekin = 2.96319319680066 | erot = 2.69703193761399 | epot = -11.2886970371507 | etot = -5.62847190273605 +464000 ekin = 3.01726238568611 | erot = 2.68105615130189 | epot = -11.326790439963 | etot = -5.62847190297497 +465000 ekin = 3.09058398932049 | erot = 2.67674994759099 | epot = -11.3958058402812 | etot = -5.62847190336969 +466000 ekin = 3.17872270900206 | erot = 2.68248866700377 | epot = -11.4896832798861 | etot = -5.62847190388032 +467000 ekin = 3.27594114496115 | erot = 2.69614045585657 | epot = -11.6005535052724 | etot = -5.62847190445465 +468000 ekin = 3.37571282133917 | erot = 2.7153402624028 | epot = -11.7195249887813 | etot = -5.62847190503931 +469000 ekin = 3.47128178262938 | erot = 2.73774679763355 | epot = -11.8375004858527 | etot = -5.62847190558975 +470000 ekin = 3.55617737699295 | erot = 2.76123628661555 | epot = -11.9458855696824 | etot = -5.62847190607386 +471000 ekin = 3.6246330939994 | erot = 2.78402790004091 | epot = -12.0371329005091 | etot = -5.62847190646883 +472000 ekin = 3.67190559892769 | erot = 2.80477124778906 | epot = -12.1051487534733 | etot = -5.62847190675652 +473000 ekin = 3.69451868441339 | erot = 2.82263116141129 | epot = -12.1456217527447 | etot = -5.62847190691997 +474000 ekin = 3.690457463319 | erot = 2.83737882568697 | epot = -12.1563081959514 | etot = -5.62847190694547 +475000 ekin = 3.65932116351354 | erot = 2.84946541726914 | epot = -12.1372584876075 | etot = -5.62847190682481 +476000 ekin = 3.60242486139365 | erot = 2.86004016498472 | epot = -12.0909369329381 | etot = -5.62847190655976 +477000 ekin = 3.52282746240941 | erot = 2.87088465735228 | epot = -12.0221840259233 | etot = -5.62847190616159 +478000 ekin = 3.42525452631152 | erot = 2.88424967269603 | epot = -11.9379761046733 | etot = -5.62847190566571 +479000 ekin = 3.31588349740451 | erot = 2.90254646895417 | epot = -11.8469018714746 | etot = -5.62847190511589 +480000 ekin = 3.20192949247412 | erot = 2.92801081389738 | epot = -11.7584122109498 | etot = -5.62847190457828 +481000 ekin = 3.09102106842349 | erot = 2.962275100393 | epot = -11.68176807295 | etot = -5.6284719041335 +482000 ekin = 2.99039932402913 | erot = 3.00590839367439 | epot = -11.6247796215674 | etot = -5.62847190386392 +483000 ekin = 2.90605693346212 | erot = 3.0579980296226 | epot = -11.5925268669205 | etot = -5.62847190383583 +484000 ekin = 2.84200171526081 | erot = 3.11586840861443 | epot = -11.586342027954 | etot = -5.62847190407872 +485000 ekin = 2.81072036469033 | erot = 3.03665546470463 | epot = -11.4758477219315 | etot = -5.62847189253652 +486000 ekin = 2.99172671784441 | erot = 2.89028588609549 | epot = -11.5104845146674 | etot = -5.6284719107275 +487000 ekin = 3.04661020883305 | erot = 2.89516257154732 | epot = -11.5702446860141 | etot = -5.62847190563374 +488000 ekin = 3.02813445461909 | erot = 2.91755814175032 | epot = -11.5741645019042 | etot = -5.62847190553475 +489000 ekin = 3.0291817318923 | erot = 2.94703274342082 | epot = -11.6046863809146 | etot = -5.62847190560147 +490000 ekin = 3.04920929974356 | erot = 2.98299921438345 | epot = -11.6606804199472 | etot = -5.62847190582018 +491000 ekin = 3.08564623420881 | erot = 3.02458607701207 | epot = -11.7387042173395 | etot = -5.62847190611864 +492000 ekin = 3.13426650213357 | erot = 3.07113014036676 | epot = -11.8338685489377 | etot = -5.62847190643739 +493000 ekin = 3.19024782354288 | erot = 3.12246736374614 | epot = -11.9411870939343 | etot = -5.62847190664525 +494000 ekin = 3.24418110399159 | erot = 3.17757093523865 | epot = -12.0502240477464 | etot = -5.62847200851614 +495000 ekin = 3.12930691881805 | erot = 3.12025770000067 | epot = -11.8780365336473 | etot = -5.62847191482857 +496000 ekin = 3.38154400856943 | erot = 3.12702216680609 | epot = -12.1370381395841 | etot = -5.62847196420855 +497000 ekin = 3.5379633430085 | erot = 3.2134524018408 | epot = -12.3798876660854 | etot = -5.62847192123606 +498000 ekin = 3.54725242242046 | erot = 3.31274815694437 | epot = -12.4884725006184 | etot = -5.62847192125361 +499000 ekin = 3.54686752390257 | erot = 3.42936350671392 | epot = -12.6047029519614 | etot = -5.62847192134493 +500000 ekin = 3.53611629142107 | erot = 3.5621447184912 | epot = -12.7267329314238 | etot = -5.62847192151152 +501000 ekin = 3.51474019582421 | erot = 3.7083124006301 | epot = -12.8515245182113 | etot = -5.62847192175698 +502000 ekin = 3.48291543615832 | erot = 3.86351597858801 | epot = -12.9749033367362 | etot = -5.62847192198988 +503000 ekin = 3.44167367983497 | erot = 4.02200657195978 | epot = -13.0921521741415 | etot = -5.62847192234678 +504000 ekin = 3.3916656193754 | erot = 4.17733332043199 | epot = -13.1974708625473 | etot = -5.6284719227399 +505000 ekin = 3.33344269450503 | erot = 4.32266370128013 | epot = -13.2845783189161 | etot = -5.62847192313095 +506000 ekin = 3.26726906279279 | erot = 4.45157764164499 | epot = -13.347318627836 | etot = -5.62847192339819 +507000 ekin = 3.19388361649229 | erot = 4.55898983229981 | epot = -13.3813453722761 | etot = -5.62847192348402 +508000 ekin = 3.1146272404848 | erot = 4.64207406472587 | epot = -13.3851732285439 | etot = -5.62847192333327 +509000 ekin = 3.03154551889222 | erot = 4.70083202644274 | epot = -13.3608494682894 | etot = -5.62847192295445 +510000 ekin = 2.94513058610523 | erot = 4.73730594222444 | epot = -13.3109084508144 | etot = -5.62847192248476 +511000 ekin = 2.85640718493158 | erot = 4.75516581382911 | epot = -13.2400449206807 | etot = -5.62847192192004 +512000 ekin = 2.7685448252352 | erot = 4.75962991523576 | epot = -13.1566466618343 | etot = -5.62847192136329 +513000 ekin = 2.68465921481286 | erot = 4.75599513194568 | epot = -13.0691262676556 | etot = -5.62847192089705 +514000 ekin = 2.60745568312153 | erot = 4.74870168660043 | epot = -12.9846292903035 | etot = -5.62847192058154 +515000 ekin = 2.53899080261884 | erot = 4.74082869238916 | epot = -12.908291415412 | etot = -5.62847192040399 +516000 ekin = 2.48057862894501 | erot = 4.73416754063572 | epot = -12.8432180899358 | etot = -5.62847192035506 +517000 ekin = 2.43281299018052 | erot = 4.72933651073029 | epot = -12.7906214213124 | etot = -5.62847192040158 +518000 ekin = 2.39567246198618 | erot = 4.72611868195944 | epot = -12.7502630644488 | etot = -5.6284719205032 +519000 ekin = 2.36868008075511 | erot = 4.72386163460508 | epot = -12.7210136359791 | etot = -5.6284719206189 +520000 ekin = 2.3510906803018 | erot = 4.72186744280268 | epot = -12.7014300438176 | etot = -5.62847192071307 +521000 ekin = 2.34207426122853 | erot = 4.71970227704795 | epot = -12.690248459041 | etot = -5.62847192076452 +522000 ekin = 2.3408585839593 | erot = 4.717351137329 | epot = -12.6866816420599 | etot = -5.62847192077156 +523000 ekin = 2.34541603964687 | erot = 4.65571671275286 | epot = -12.62960468288 | etot = -5.62847193048032 +524000 ekin = 2.39460269537327 | erot = 4.5440923968237 | epot = -12.5671670124743 | etot = -5.6284719202773 +525000 ekin = 2.51755565343829 | erot = 4.49060445329404 | epot = -12.6366320324554 | etot = -5.6284719257231 +526000 ekin = 2.63891940338083 | erot = 4.49670026133261 | epot = -12.7640916024971 | etot = -5.62847193778366 +527000 ekin = 2.68130557079429 | erot = 4.50503337382341 | epot = -12.81481087471 | etot = -5.62847193009234 +528000 ekin = 2.71450795012238 | erot = 4.51098798635674 | epot = -12.8539678666714 | etot = -5.62847193019227 +529000 ekin = 2.74727192396273 | erot = 4.51402301148384 | epot = -12.8897668657089 | etot = -5.6284719302623 +530000 ekin = 2.77952118316763 | erot = 4.51256666257441 | epot = -12.9205597760307 | etot = -5.62847193028861 +531000 ekin = 2.81130699781853 | erot = 4.50555264770735 | epot = -12.9453315757932 | etot = -5.62847193026728 +532000 ekin = 2.84274553230611 | erot = 4.49253106983451 | epot = -12.9637485323479 | etot = -5.62847193020728 +533000 ekin = 2.87393313772675 | erot = 4.47361780235876 | epot = -12.9760228702139 | etot = -5.62847193012842 +534000 ekin = 2.90486933810437 | erot = 4.4492884461776 | epot = -12.982629714336 | etot = -5.62847193005404 +535000 ekin = 2.93541519867713 | erot = 4.42010482065887 | epot = -12.983991949336 | etot = -5.62847192999997 +536000 ekin = 2.96529830149696 | erot = 4.38649798395868 | epot = -12.9802682154263 | etot = -5.62847192997066 +537000 ekin = 2.9941546715244 | erot = 4.34867665836289 | epot = -12.9713032598383 | etot = -5.62847192995098 +538000 ekin = 3.02158801650267 | erot = 4.30669342609435 | epot = -12.9567533725476 | etot = -5.62847192995063 +539000 ekin = 3.04722844373896 | erot = 4.26048951904726 | epot = -12.9361898927328 | etot = -5.62847192994659 +540000 ekin = 3.07077963643902 | erot = 4.21000980478417 | epot = -12.9092613711529 | etot = -5.62847192992969 +541000 ekin = 3.09204730616454 | erot = 4.15535061585166 | epot = -12.8758698519111 | etot = -5.62847192989485 +542000 ekin = 3.11094831332973 | erot = 4.09682671838095 | epot = -12.8362469615525 | etot = -5.62847192984182 +543000 ekin = 3.12750284882097 | erot = 4.03499383130383 | epot = -12.7909686098982 | etot = -5.62847192977342 +544000 ekin = 3.14181233917186 | erot = 3.9706269261982 | epot = -12.7409111950686 | etot = -5.6284719296985 +545000 ekin = 3.15402369277355 | erot = 3.9046220841584 | epot = -12.6871177065573 | etot = -5.62847192962532 +546000 ekin = 3.16427777376567 | erot = 3.8380946572635 | epot = -12.6308443605863 | etot = -5.62847192955709 +547000 ekin = 3.17263245314417 | erot = 3.7724854223622 | epot = -12.5735898050362 | etot = -5.62847192952988 +548000 ekin = 3.17905114127017 | erot = 3.70842416474136 | epot = -12.5159472355486 | etot = -5.62847192953704 +549000 ekin = 3.18335924851677 | erot = 3.646194434218 | epot = -12.4580256122719 | etot = -5.62847192953711 +550000 ekin = 3.18506506659257 | erot = 3.58603484427266 | epot = -12.3995718405164 | etot = -5.62847192965112 +551000 ekin = 3.18354118865646 | erot = 3.52751972613024 | epot = -12.3395328445766 | etot = -5.62847192978987 +552000 ekin = 3.17814056099685 | erot = 3.46973317227459 | epot = -12.2763456632029 | etot = -5.62847192993142 +553000 ekin = 3.16816249047943 | erot = 3.4118771629193 | epot = -12.2085115834413 | etot = -5.62847193004256 +554000 ekin = 3.152974640569 | erot = 3.35363386891104 | epot = -12.1350804395661 | etot = -5.62847193008603 +555000 ekin = 3.13218065543358 | erot = 3.29554931590148 | epot = -12.0562019013624 | etot = -5.62847193002736 +556000 ekin = 3.10581995744964 | erot = 3.23932890453177 | epot = -11.9736207918255 | etot = -5.62847192984405 +557000 ekin = 3.07457883900136 | erot = 3.18795403306235 | epot = -11.8910048015923 | etot = -5.62847192952859 +558000 ekin = 3.0399826265664 | erot = 3.14553707334498 | epot = -11.8139916290184 | etot = -5.62847192910703 +559000 ekin = 3.00450378989002 | erot = 3.1169371283537 | epot = -11.7499128468228 | etot = -5.62847192857912 +560000 ekin = 2.97145203627554 | erot = 3.10758181984466 | epot = -11.7075057841409 | etot = -5.62847192802067 +561000 ekin = 2.94451934107631 | erot = 3.12267269752084 | epot = -11.6956639661595 | etot = -5.62847192756238 +562000 ekin = 2.92714140963741 | erot = 3.16633554920152 | epot = -11.7219488860852 | etot = -5.62847192724623 +563000 ekin = 2.9220614763248 | erot = 3.24077054351229 | epot = -11.7913039470345 | etot = -5.62847192719737 +564000 ekin = 2.93031627661537 | erot = 3.34563410952266 | epot = -11.904422313636 | etot = -5.62847192749801 +565000 ekin = 2.95068712298472 | erot = 3.47751232959147 | epot = -12.0566713807284 | etot = -5.62847192815217 +566000 ekin = 2.97962685527569 | erot = 3.62985521352484 | epot = -12.2379539979236 | etot = -5.62847192912305 +567000 ekin = 3.01171593581948 | erot = 3.79324477334104 | epot = -12.4334326394742 | etot = -5.6284719303137 +568000 ekin = 3.04054477454128 | erot = 3.95610049169994 | epot = -12.6251171978273 | etot = -5.62847193158611 +569000 ekin = 3.05981811086283 | erot = 4.10576505731969 | epot = -12.7940551009638 | etot = -5.62847193278128 +570000 ekin = 3.06446758305144 | erot = 4.22987220708192 | epot = -12.922811723873 | etot = -5.62847193373966 +571000 ekin = 3.05159191048677 | erot = 4.31782950105469 | epot = -12.9978933458657 | etot = -5.62847193432422 +572000 ekin = 3.02108996846969 | erot = 4.36217384040604 | epot = -13.0117357433222 | etot = -5.62847193444643 +573000 ekin = 2.97589592653743 | erot = 4.35953364445579 | epot = -12.9639015050781 | etot = -5.62847193408484 +574000 ekin = 2.9217726095476 | erot = 4.31098813645812 | epot = -12.8612326793025 | etot = -5.62847193329677 +575000 ekin = 2.86675845152662 | erot = 4.22206447601689 | epot = -12.7172948575799 | etot = -5.62847193003638 +576000 ekin = 2.82238695050776 | erot = 4.11002108698041 | epot = -12.5608799670038 | etot = -5.62847192951559 +577000 ekin = 2.79586021294431 | erot = 3.98405314231564 | epot = -12.4083852843453 | etot = -5.62847192908532 +578000 ekin = 2.7906267865537 | erot = 3.84816173897867 | epot = -12.2672604543784 | etot = -5.62847192884604 +579000 ekin = 2.80727876771314 | erot = 3.70630768395844 | epot = -12.1420583805015 | etot = -5.6284719288299 +580000 ekin = 2.84308800290578 | erot = 3.56147502220943 | epot = -12.033034954412 | etot = -5.62847192929679 +581000 ekin = 2.89275945174584 | erot = 3.4167770803592 | epot = -11.9380084614761 | etot = -5.62847192937104 +582000 ekin = 2.94948274103276 | erot = 3.2785263562891 | epot = -11.8564810267625 | etot = -5.62847192944067 +583000 ekin = 3.00600312784595 | erot = 3.15339507865486 | epot = -11.7878701359251 | etot = -5.62847192942433 +584000 ekin = 3.05615870305645 | erot = 3.04800743031942 | epot = -11.7326380626758 | etot = -5.62847192929997 +585000 ekin = 3.09596263910765 | erot = 2.96828908152132 | epot = -11.6927236497189 | etot = -5.6284719290899 +586000 ekin = 3.1240729820118 | erot = 2.91878541589529 | epot = -11.6713303267329 | etot = -5.62847192882581 +587000 ekin = 3.14174614222812 | erot = 2.90225430094425 | epot = -11.6724723717087 | etot = -5.62847192853628 +588000 ekin = 3.1524003162434 | erot = 2.91960613645308 | epot = -11.7004783809564 | etot = -5.62847192825996 +589000 ekin = 3.16081808259293 | erot = 2.97006448177757 | epot = -11.7593544924097 | etot = -5.62847192803921 +590000 ekin = 3.17204827388567 | erot = 3.05134069932488 | epot = -11.8518609011252 | etot = -5.62847192791469 +591000 ekin = 3.19150299843264 | erot = 3.16015018738911 | epot = -11.9801251138133 | etot = -5.6284719279916 +592000 ekin = 3.22264872307499 | erot = 3.29204057523907 | epot = -12.1431612266306 | etot = -5.62847192831653 +593000 ekin = 3.26585695468827 | erot = 3.44092346946795 | epot = -12.3352523530142 | etot = -5.62847192885796 +594000 ekin = 3.31918005201003 | erot = 3.59965335610763 | epot = -12.5473053376812 | etot = -5.62847192956349 +595000 ekin = 3.37897127087938 | erot = 3.76045843951374 | epot = -12.7679016406818 | etot = -5.62847193028864 +596000 ekin = 3.43824068583499 | erot = 3.91359738335248 | epot = -12.9803100018114 | etot = -5.62847193262389 +597000 ekin = 3.48744876802532 | erot = 4.04782437870026 | epot = -13.1637450799831 | etot = -5.62847193325755 +598000 ekin = 3.52187002174033 | erot = 4.1569858043421 | epot = -13.3073277596942 | etot = -5.62847193361181 +599000 ekin = 3.53831455075583 | erot = 4.23767846718814 | epot = -13.4044649516274 | etot = -5.62847193368348 +600000 ekin = 3.53510970432726 | erot = 4.28920847112016 | epot = -13.452790108963 | etot = -5.62847193351559 +601000 ekin = 3.51191041819736 | erot = 4.31320178201164 | epot = -13.4535841333868 | etot = -5.62847193317776 +602000 ekin = 3.46937521147322 | erot = 4.31295152745267 | epot = -13.4107986716704 | etot = -5.62847193274446 +603000 ekin = 3.40882221241426 | erot = 4.29270411933321 | epot = -13.3299982640245 | etot = -5.62847193227706 +604000 ekin = 3.33194570981526 | erot = 4.25705245868206 | epot = -13.2174701003137 | etot = -5.62847193181633 +605000 ekin = 3.24062643786331 | erot = 4.21052248041457 | epot = -13.0796208496601 | etot = -5.62847193138225 +606000 ekin = 3.13683319323927 | erot = 4.15735875798811 | epot = -12.9226638822062 | etot = -5.62847193097882 +607000 ekin = 3.02259481107608 | erot = 4.10146703774399 | epot = -12.7525337794202 | etot = -5.62847193060012 +608000 ekin = 2.90001652258154 | erot = 4.04645475157649 | epot = -12.574943204394 | etot = -5.62847193023597 +609000 ekin = 2.77131728805922 | erot = 3.99571460781224 | epot = -12.3955038257476 | etot = -5.62847192987615 +610000 ekin = 2.63886938888048 | erot = 3.95250622990976 | epot = -12.2198475483046 | etot = -5.62847192951437 +611000 ekin = 2.50524882247892 | erot = 3.92003293777695 | epot = -12.0537536891167 | etot = -5.62847192886078 +612000 ekin = 2.37382087279007 | erot = 3.90218869853792 | epot = -11.9044814998599 | etot = -5.62847192853195 +613000 ekin = 2.24769613360656 | erot = 3.90186788749861 | epot = -11.7780359493281 | etot = -5.62847192822294 +614000 ekin = 2.12975142860572 | erot = 3.92103062115479 | epot = -11.6792539777365 | etot = -5.62847192797597 +615000 ekin = 2.02283676461716 | erot = 3.96080056830067 | epot = -11.6121092607438 | etot = -5.62847192782593 +616000 ekin = 1.92967019041878 | erot = 4.02099162186615 | epot = -11.579133740091 | etot = -5.62847192780604 +617000 ekin = 1.85273791857026 | erot = 4.09974474408036 | epot = -11.5809545905959 | etot = -5.62847192794533 +618000 ekin = 1.79420296290766 | erot = 4.19322703626905 | epot = -11.6159019274337 | etot = -5.62847192825703 +619000 ekin = 1.75583197424195 | erot = 4.29552606651499 | epot = -11.6798299694835 | etot = -5.62847192872651 +620000 ekin = 1.73895870094446 | erot = 4.39891672379093 | epot = -11.7663473540351 | etot = -5.62847192929971 +621000 ekin = 1.74449834712895 | erot = 4.49462250669986 | epot = -11.8675927837139 | etot = -5.62847192988505 +622000 ekin = 1.77300875725232 | erot = 4.57403518095986 | epot = -11.9755158685887 | etot = -5.62847193037655 +623000 ekin = 1.82476626665333 | erot = 4.63011744399526 | epot = -12.0833556413381 | etot = -5.62847193068951 +624000 ekin = 1.89980556096372 | erot = 4.65854151397894 | epot = -12.1868190057356 | etot = -5.62847193079293 +625000 ekin = 1.99788931008649 | erot = 4.65817060165253 | epot = -12.2845318424541 | etot = -5.6284719307151 +626000 ekin = 2.11841939009616 | erot = 4.63077870087959 | epot = -12.3776700214989 | etot = -5.62847193052312 +627000 ekin = 2.26034340502548 | erot = 4.58024268390528 | epot = -12.4690580192171 | etot = -5.62847193028638 +628000 ekin = 2.42211143985386 | erot = 4.51161612045591 | epot = -12.5621994903691 | etot = -5.6284719300593 +629000 ekin = 2.60047669415179 | erot = 4.43316974500275 | epot = -12.6621183685534 | etot = -5.62847192939883 +630000 ekin = 2.7503574900296 | erot = 4.3100390573783 | epot = -12.6888685131096 | etot = -5.62847196570167 +631000 ekin = 2.81471524142744 | erot = 4.11774535981825 | epot = -12.560932537004 | etot = -5.6284719357583 +632000 ekin = 2.95867552219892 | erot = 4.07926707204035 | epot = -12.6664145271043 | etot = -5.62847193286502 +633000 ekin = 3.21010693597188 | erot = 4.20581326818235 | epot = -13.0443921662251 | etot = -5.62847196207084 +634000 ekin = 3.41641131498702 | erot = 4.25928215922315 | epot = -13.3041654105749 | etot = -5.62847193636469 +635000 ekin = 3.57385274074614 | erot = 4.24018711593412 | epot = -13.4425117938152 | etot = -5.62847193713496 +636000 ekin = 3.71894531192207 | erot = 4.21896102694803 | epot = -13.5663782768412 | etot = -5.62847193797114 +637000 ekin = 3.84555962848383 | erot = 4.19009538983304 | epot = -13.6641269569835 | etot = -5.62847193866661 +638000 ekin = 3.94874232725405 | erot = 4.14881281916048 | epot = -13.72602708545 | etot = -5.62847193903547 +639000 ekin = 4.02564653203983 | erot = 4.09271382108853 | epot = -13.7468322921298 | etot = -5.62847193900142 +640000 ekin = 4.07582551371721 | erot = 4.02260436107351 | epot = -13.7269018134047 | etot = -5.628471938614 +641000 ekin = 4.10019063769985 | erot = 3.94203419554565 | epot = -13.6706967717062 | etot = -5.62847193846072 +642000 ekin = 4.09923586000013 | erot = 3.85569636498804 | epot = -13.5834041628699 | etot = -5.6284719378817 +643000 ekin = 4.07616079985079 | erot = 3.76850329621968 | epot = -13.4731360334278 | etot = -5.62847193735732 +644000 ekin = 4.03483546311363 | erot = 3.68428538400513 | epot = -13.3475927840616 | etot = -5.62847193694285 +645000 ekin = 3.97939693539872 | erot = 3.60521279235852 | epot = -13.2130816643787 | etot = -5.62847193662148 +646000 ekin = 3.91424157398736 | erot = 3.53197746505452 | epot = -13.0746909753807 | etot = -5.62847193633883 +647000 ekin = 3.84412108358933 | erot = 3.46430751165856 | epot = -12.9369005314278 | etot = -5.62847193617996 +648000 ekin = 3.77442093454335 | erot = 3.40030625090033 | epot = -12.8031991213061 | etot = -5.62847193586241 +649000 ekin = 3.71064844406707 | erot = 3.33902116852718 | epot = -12.6781415481349 | etot = -5.62847193554064 +650000 ekin = 3.65777288966146 | erot = 3.28036981753718 | epot = -12.5666146424668 | etot = -5.62847193526817 +651000 ekin = 3.61962254756271 | erot = 3.22458240428293 | epot = -12.4726768869373 | etot = -5.62847193509165 +652000 ekin = 3.5983886698494 | erot = 3.17201593039475 | epot = -12.3988765352733 | etot = -5.62847193502919 +653000 ekin = 3.59447660063664 | erot = 3.12302902486399 | epot = -12.3459775605649 | etot = -5.62847193506423 +654000 ekin = 3.60674141926213 | erot = 3.07797678372087 | epot = -12.3131901381398 | etot = -5.62847193515675 +655000 ekin = 3.63298841319899 | erot = 3.03728497083513 | epot = -12.298745319302 | etot = -5.62847193526783 +656000 ekin = 3.67052655538393 | erot = 3.00147990307841 | epot = -12.3004783938467 | etot = -5.62847193538435 +657000 ekin = 3.71734630715188 | erot = 2.97084073563873 | epot = -12.3166589781819 | etot = -5.62847193539126 +658000 ekin = 3.75778663152406 | erot = 2.94872940868083 | epot = -12.3349879989909 | etot = -5.62847195878602 +659000 ekin = 3.70128994157181 | erot = 2.99267200690746 | epot = -12.3224338842044 | etot = -5.62847193572512 +660000 ekin = 3.77980484703633 | erot = 3.05081678610233 | epot = -12.4590935972117 | etot = -5.62847196407309 +661000 ekin = 3.87674047152168 | erot = 3.0204372245258 | epot = -12.5256496414073 | etot = -5.62847194535981 +662000 ekin = 3.96189665332223 | erot = 2.97294510662936 | epot = -12.5633137062543 | etot = -5.62847194630273 +663000 ekin = 4.0323399214187 | erot = 2.90724728967078 | epot = -12.5680591574168 | etot = -5.62847194632729 +664000 ekin = 4.08703350805266 | erot = 2.8237107412405 | epot = -12.5392161951014 | etot = -5.62847194580827 +665000 ekin = 4.13016908298482 | erot = 2.72591755760377 | epot = -12.4845585856393 | etot = -5.62847194505068 +666000 ekin = 4.16485763716588 | erot = 2.62158318056137 | epot = -12.4149127617997 | etot = -5.6284719440724 +667000 ekin = 4.19388444256735 | erot = 2.52048046545659 | epot = -12.3428368513381 | etot = -5.62847194331417 +668000 ekin = 4.2197011138852 | erot = 2.43117566524618 | epot = -12.279348721894 | etot = -5.62847194276262 +669000 ekin = 4.24419480087444 | erot = 2.35970998738712 | epot = -12.2323767306649 | etot = -5.62847194240331 +670000 ekin = 4.26650932865956 | erot = 2.31009212963202 | epot = -12.205073400566 | etot = -5.6284719422744 +671000 ekin = 4.28028750606661 | erot = 2.28394068936243 | epot = -12.1927001376509 | etot = -5.62847194222186 +672000 ekin = 4.28604953841681 | erot = 2.28087700932289 | epot = -12.1953984899257 | etot = -5.62847194218603 +673000 ekin = 4.28538321009053 | erot = 2.29981058102313 | epot = -12.2136657332555 | etot = -5.62847194214187 +674000 ekin = 4.28032637914606 | erot = 2.33931519983992 | epot = -12.2481135210873 | etot = -5.62847194210128 +675000 ekin = 4.27310613172282 | erot = 2.39770546325545 | epot = -12.2992835370902 | etot = -5.62847194211198 +676000 ekin = 4.26563141872319 | erot = 2.47283047848192 | epot = -12.3669338394774 | etot = -5.62847194227226 +677000 ekin = 4.25873601051767 | erot = 2.56159475129278 | epot = -12.4488027044409 | etot = -5.62847194263047 +678000 ekin = 4.25154383433598 | erot = 2.65951246655273 | epot = -12.5395282441259 | etot = -5.62847194323716 +679000 ekin = 4.24120573486625 | erot = 2.76057514742513 | epot = -12.6302528263285 | etot = -5.62847194403713 +680000 ekin = 4.22320051199589 | erot = 2.8577068909422 | epot = -12.7093793478055 | etot = -5.62847194486737 +681000 ekin = 4.19242845467527 | erot = 2.94400272534198 | epot = -12.7649031255142 | etot = -5.6284719454969 +682000 ekin = 4.14477706350661 | erot = 3.01435956371948 | epot = -12.7876085729696 | etot = -5.62847194574355 +683000 ekin = 4.07850194590293 | erot = 3.0666968929119 | epot = -12.7736707843732 | etot = -5.62847194555838 +684000 ekin = 3.98766788586786 | erot = 3.09062770629772 | epot = -12.7067675425492 | etot = -5.62847195038364 +685000 ekin = 3.87609976038648 | erot = 3.07213118833004 | epot = -12.5767028923904 | etot = -5.6284719436739 +686000 ekin = 3.78865422808705 | erot = 3.0537998251476 | epot = -12.4709259955823 | etot = -5.62847194234768 +687000 ekin = 3.72885638141783 | erot = 3.0512831038631 | epot = -12.4086114325096 | etot = -5.62847194722862 +688000 ekin = 3.6548808547633 | erot = 3.04382149752739 | epot = -12.3271742986283 | etot = -5.62847194633765 +689000 ekin = 3.57606770161188 | erot = 3.03834252490863 | epot = -12.2428821721519 | etot = -5.62847194563136 +690000 ekin = 3.51634425581226 | erot = 3.04775260785467 | epot = -12.1925688087854 | etot = -5.62847194511852 +691000 ekin = 3.47971445769588 | erot = 3.07622358472064 | epot = -12.1844099872813 | etot = -5.62847194486478 +692000 ekin = 3.46765181287758 | erot = 3.12642449714008 | epot = -12.2225482549492 | etot = -5.62847194493155 +693000 ekin = 3.47854301587009 | erot = 3.19918358098635 | epot = -12.3061985421888 | etot = -5.62847194533241 +694000 ekin = 3.50760869836038 | erot = 3.29340441047934 | epot = -12.4294850548493 | etot = -5.62847194600957 +695000 ekin = 3.54747029199626 | erot = 3.40637947909001 | epot = -12.5823217179315 | etot = -5.62847194684524 +696000 ekin = 3.58927155200529 | erot = 3.53441505490595 | epot = -12.7521585546129 | etot = -5.6284719477017 +697000 ekin = 3.62399868557745 | erot = 3.67347767301628 | epot = -12.9259483070505 | etot = -5.62847194845679 +698000 ekin = 3.64429609790095 | erot = 3.81929275594453 | epot = -13.0920608029479 | etot = -5.62847194910241 +699000 ekin = 3.64411727683406 | erot = 3.96826912288242 | epot = -13.2408583492345 | etot = -5.62847194951805 +700000 ekin = 3.61972386507404 | erot = 4.11779628913867 | epot = -13.3659921038979 | etot = -5.62847194968518 +701000 ekin = 3.57045543159744 | erot = 4.26605645121247 | epot = -13.4649838325435 | etot = -5.62847194973359 +702000 ekin = 3.49917622974374 | erot = 4.4103702949508 | epot = -13.5380184743033 | etot = -5.62847194960877 +703000 ekin = 3.41079978170358 | erot = 4.54773448474831 | epot = -13.5870062158287 | etot = -5.62847194937682 +704000 ekin = 3.31149657270676 | erot = 4.6756046408261 | epot = -13.6155731626141 | etot = -5.62847194908128 +705000 ekin = 3.20807903060945 | erot = 4.79162132878981 | epot = -13.628172308179 | etot = -5.62847194877975 +706000 ekin = 3.10702043908999 | erot = 4.89365607492231 | epot = -13.6291484625546 | etot = -5.62847194854233 +707000 ekin = 3.01353531422026 | erot = 4.97967086403023 | epot = -13.6216781266884 | etot = -5.62847194843788 +708000 ekin = 2.93091332956849 | erot = 5.04739802040307 | epot = -13.6067832984855 | etot = -5.62847194851397 +709000 ekin = 2.86026033884964 | erot = 5.09399325374139 | epot = -13.5827255413625 | etot = -5.62847194877149 +710000 ekin = 2.80069789546349 | erot = 5.11589857272134 | epot = -13.5450684173414 | etot = -5.62847194915653 +711000 ekin = 2.74994326412216 | erot = 5.10911210204212 | epot = -13.4875273157305 | etot = -5.62847194956624 +712000 ekin = 2.7050985703084 | erot = 5.06990681725726 | epot = -13.403477337442 | etot = -5.62847194987633 +713000 ekin = 2.66343594245662 | erot = 4.9958228255835 | epot = -13.2877307180213 | etot = -5.62847194998114 +714000 ekin = 2.62297982869924 | erot = 4.8865841179905 | epot = -13.1380358965202 | etot = -5.62847194983045 +715000 ekin = 2.58275404761751 | erot = 4.74456650492436 | epot = -12.9557925019884 | etot = -5.62847194944654 +716000 ekin = 2.5426793398065 | erot = 4.57461726448396 | epot = -12.7457685531992 | etot = -5.62847194890871 +717000 ekin = 2.50334692016308 | erot = 4.38348005438083 | epot = -12.5152989225401 | etot = -5.62847194799621 +718000 ekin = 2.4686718204679 | erot = 4.18280619282889 | epot = -12.2799499610364 | etot = -5.62847194773966 +719000 ekin = 2.44027484657121 | erot = 3.97913844266094 | epot = -12.047885236721 | etot = -5.62847194748881 +720000 ekin = 2.41790751023352 | erot = 3.77617089290506 | epot = -11.8225503503867 | etot = -5.62847194724809 +721000 ekin = 2.40130900313552 | erot = 3.57751641362776 | epot = -11.6072973637835 | etot = -5.62847194702017 +722000 ekin = 2.39001969432109 | erot = 3.38620933336079 | epot = -11.4047009746952 | etot = -5.62847194701334 +723000 ekin = 2.3828880820704 | erot = 3.20447847597663 | epot = -11.215838504763 | etot = -5.62847194671593 +724000 ekin = 2.38038137247374 | erot = 3.03585463087247 | epot = -11.0447079497915 | etot = -5.62847194644529 +725000 ekin = 2.38334904374461 | erot = 2.88343528873249 | epot = -10.8952562786821 | etot = -5.62847194620497 +726000 ekin = 2.39277988809285 | erot = 2.74974572525579 | epot = -10.7709975593489 | etot = -5.62847194600029 +727000 ekin = 2.40968215734596 | erot = 2.63676770304837 | epot = -10.6749218062317 | etot = -5.6284719458374 +728000 ekin = 2.42515138001133 | erot = 2.54412147904229 | epot = -10.5977448184035 | etot = -5.62847195934989 +729000 ekin = 2.40297855341014 | erot = 2.51475999942454 | epot = -10.5462104922609 | etot = -5.62847193942621 +730000 ekin = 2.46310039281923 | erot = 2.5408883826841 | epot = -10.6324607144775 | etot = -5.62847193897412 +731000 ekin = 2.53308642093335 | erot = 2.54954386945207 | epot = -10.7111022294503 | etot = -5.62847193906488 +732000 ekin = 2.61398262091125 | erot = 2.58024874604495 | epot = -10.8227033062294 | etot = -5.62847193927323 +733000 ekin = 2.70404858445246 | erot = 2.63167940200761 | epot = -10.9641999261022 | etot = -5.62847193964217 +734000 ekin = 2.8005195006671 | erot = 2.70132929845247 | epot = -11.1303207393381 | etot = -5.6284719402185 +735000 ekin = 2.89941283718647 | erot = 2.78510796768852 | epot = -11.3129927459065 | etot = -5.62847194103148 +736000 ekin = 2.99560133061641 | erot = 2.87741009023027 | epot = -11.5014833619395 | etot = -5.6284719410928 +737000 ekin = 3.08481605487795 | erot = 2.97524489367303 | epot = -11.6885328905302 | etot = -5.62847194197919 +738000 ekin = 3.16217862823363 | erot = 3.07317374877312 | epot = -11.8638243198038 | etot = -5.62847194279704 +739000 ekin = 3.22336037224067 | erot = 3.16493875129828 | epot = -12.0167710668836 | etot = -5.62847194334467 +740000 ekin = 3.26585131631857 | erot = 3.24522139638509 | epot = -12.1395446571316 | etot = -5.62847194442793 +741000 ekin = 3.28375382521718 | erot = 3.29991441197048 | epot = -12.2121401816134 | etot = -5.62847194442576 +742000 ekin = 3.27631313169807 | erot = 3.32408611724281 | epot = -12.2288711928783 | etot = -5.62847194393738 +743000 ekin = 3.24737724828938 | erot = 3.32046927292841 | epot = -12.1963184644142 | etot = -5.62847194319645 +744000 ekin = 3.20210603641817 | erot = 3.29401551212441 | epot = -12.1245934909575 | etot = -5.62847194241491 +745000 ekin = 3.14567705928071 | erot = 3.25033567037431 | epot = -12.0244846713649 | etot = -5.62847194170993 +746000 ekin = 3.08279906313083 | erot = 3.19521988723091 | epot = -11.9064908912242 | etot = -5.62847194086242 +747000 ekin = 3.01768881776059 | erot = 3.13473855348665 | epot = -11.7808993116274 | etot = -5.62847194038016 +748000 ekin = 2.95302867468964 | erot = 3.07321432178736 | epot = -11.65471493642 | etot = -5.62847193994298 +749000 ekin = 2.89104396170422 | erot = 3.01469856730411 | epot = -11.5342144685365 | etot = -5.62847193952822 +750000 ekin = 2.8337941745466 | erot = 2.96315742678199 | epot = -11.4254235404597 | etot = -5.62847193913107 +751000 ekin = 2.78329891305071 | erot = 2.9224177747446 | epot = -11.3341886265558 | etot = -5.62847193876044 +752000 ekin = 2.741568463393 | erot = 2.89600799339186 | epot = -11.2660483952193 | etot = -5.62847193843442 +753000 ekin = 2.71056677649853 | erot = 2.88693753466555 | epot = -11.2259762493407 | etot = -5.62847193817665 +754000 ekin = 2.69212502670267 | erot = 2.89743125968375 | epot = -11.218028224405 | etot = -5.62847193801856 +755000 ekin = 2.68776538370963 | erot = 2.92849871107142 | epot = -11.2447360328523 | etot = -5.62847193807124 +756000 ekin = 2.69845743039874 | erot = 2.97938409378287 | epot = -11.3063134624135 | etot = -5.6284719382319 +757000 ekin = 2.72458496416934 | erot = 3.04788425638831 | epot = -11.4009411591918 | etot = -5.62847193863418 +758000 ekin = 2.76540921280869 | erot = 3.12962823296902 | epot = -11.5235093850925 | etot = -5.62847193931481 +759000 ekin = 2.8186834205833 | erot = 3.21794575409103 | epot = -11.6651011149324 | etot = -5.62847194025804 +760000 ekin = 2.8805374646865 | erot = 3.30429272415793 | epot = -11.8133021301886 | etot = -5.62847194134417 +761000 ekin = 2.94600007659666 | erot = 3.37947250569254 | epot = -11.9539445246123 | etot = -5.62847194232311 +762000 ekin = 3.01037281067103 | erot = 3.43568700397793 | epot = -12.0745317575364 | etot = -5.62847194288743 +763000 ekin = 3.07103775515989 | erot = 3.46881600104856 | epot = -12.1683256990494 | etot = -5.62847194284092 +764000 ekin = 3.12866395059387 | erot = 3.47975039732283 | epot = -12.2368862901505 | etot = -5.62847194223379 +765000 ekin = 3.18696433111039 | erot = 3.47390232202085 | epot = -12.2893385944614 | etot = -5.62847194133016 +766000 ekin = 3.25112146440173 | erot = 3.45917589119073 | epot = -12.3387692960395 | etot = -5.62847194044708 +767000 ekin = 3.32577328193089 | erot = 3.44357056068677 | epot = -12.3978157824358 | etot = -5.62847193981815 +768000 ekin = 3.41341833371836 | erot = 3.43342634992446 | epot = -12.4753166231942 | etot = -5.62847193955134 +769000 ekin = 3.51361597939465 | erot = 3.43258837748851 | epot = -12.5746762965394 | etot = -5.62847193965622 +770000 ekin = 3.62296220600081 | erot = 3.44225950977127 | epot = -12.6936936558521 | etot = -5.62847194008001 +771000 ekin = 3.67754209852463 | erot = 3.42051682733498 | epot = -12.7265308936653 | etot = -5.62847196780573 +772000 ekin = 3.59351734061991 | erot = 3.35849685513247 | epot = -12.580486129291 | etot = -5.62847193353866 +773000 ekin = 3.58504863477517 | erot = 3.48413941982102 | epot = -12.6976599878645 | etot = -5.62847193326836 +774000 ekin = 3.69556246711488 | erot = 3.75600381605852 | epot = -13.0800382519706 | etot = -5.62847196879722 +775000 ekin = 3.75799647040695 | erot = 3.87395641028272 | epot = -13.2604248532319 | etot = -5.6284719725422 +776000 ekin = 3.7651493106552 | erot = 3.89275295626045 | epot = -13.2863742396306 | etot = -5.62847197271492 +777000 ekin = 3.74852837996943 | erot = 3.88975944412788 | epot = -13.2667597964422 | etot = -5.62847197234492 +778000 ekin = 3.71300754083808 | erot = 3.86527182205757 | epot = -13.2067513345255 | etot = -5.62847197162988 +779000 ekin = 3.66665793138621 | erot = 3.82295167572417 | epot = -13.1180815776383 | etot = -5.62847197052793 +780000 ekin = 3.61972773205039 | erot = 3.76957330513283 | epot = -13.0177730064674 | etot = -5.62847196928414 +781000 ekin = 3.58276242580336 | erot = 3.71368279695867 | epot = -12.9249171909595 | etot = -5.6284719681975 +782000 ekin = 3.56434384335661 | erot = 3.66344621629536 | epot = -12.8562620271603 | etot = -5.62847196750834 +783000 ekin = 3.56907083418469 | erot = 3.62459601370177 | epot = -12.8221388153382 | etot = -5.62847196745174 +784000 ekin = 3.59655578207864 | erot = 3.59908724254982 | epot = -12.8241149924364 | etot = -5.6284719678079 +785000 ekin = 3.64263842905025 | erot = 3.58559579665692 | epot = -12.8567061941961 | etot = -5.62847196848889 +786000 ekin = 3.70061363584185 | erot = 3.5803271427736 | epot = -12.9094127478978 | etot = -5.62847196928234 +787000 ekin = 3.7629028954063 | erot = 3.57827846475705 | epot = -12.9696533302076 | etot = -5.6284719700443 +788000 ekin = 3.82230691252267 | erot = 3.57432079320563 | epot = -13.0250996764001 | etot = -5.62847197067175 +789000 ekin = 3.87288356008586 | erot = 3.56402750500699 | epot = -13.0653830361963 | etot = -5.62847197110343 +790000 ekin = 3.91054381119323 | erot = 3.54422213321065 | epot = -13.0832379156691 | etot = -5.62847197126525 +791000 ekin = 3.93344679994591 | erot = 3.51333982549555 | epot = -13.0752585966227 | etot = -5.62847197118128 +792000 ekin = 3.94193166989336 | erot = 3.47142235448868 | epot = -13.0418259952844 | etot = -5.62847197090236 +793000 ekin = 3.93805337474175 | erot = 3.41982689816554 | epot = -12.9863522434094 | etot = -5.62847197050213 +794000 ekin = 3.92496167512552 | erot = 3.36081973449906 | epot = -12.9142533796758 | etot = -5.62847197005125 +795000 ekin = 3.90631843210397 | erot = 3.29713731804311 | epot = -12.8319277197525 | etot = -5.62847196960539 +796000 ekin = 3.88587920101549 | erot = 3.23158100779698 | epot = -12.7459321780137 | etot = -5.62847196920121 +797000 ekin = 3.86724402833238 | erot = 3.1666803762435 | epot = -12.6623963734357 | etot = -5.62847196885983 +798000 ekin = 3.85371944463732 | erot = 3.1044622070207 | epot = -12.5866536202458 | etot = -5.62847196858778 +799000 ekin = 3.84821326134452 | erot = 3.0463740685037 | epot = -12.5230592982317 | etot = -5.62847196838352 +800000 ekin = 3.85308746123986 | erot = 2.99338091108245 | epot = -12.4749403405621 | etot = -5.62847196823983 +801000 ekin = 3.86994742123277 | erot = 2.94620265037627 | epot = -12.44462203976 | etot = -5.62847196815095 +802000 ekin = 3.89938743558651 | erot = 2.90559564193987 | epot = -12.4334550456423 | etot = -5.62847196811593 +803000 ekin = 3.94077451984869 | erot = 2.87255363133981 | epot = -12.4418001193271 | etot = -5.62847196813862 +804000 ekin = 3.99217445544446 | erot = 2.84833794120658 | epot = -12.4689843648722 | etot = -5.62847196822119 +805000 ekin = 4.0504882902739 | erot = 2.83432176416712 | epot = -12.513282022804 | etot = -5.628471968363 +806000 ekin = 4.11178329751802 | erot = 2.83170980297367 | epot = -12.5719650690503 | etot = -5.6284719685586 +807000 ekin = 4.17172086392056 | erot = 2.84122318400431 | epot = -12.641416016727 | etot = -5.62847196880214 +808000 ekin = 4.22595471217704 | erot = 2.86283161226543 | epot = -12.7172582935313 | etot = -5.62847196908883 +809000 ekin = 4.27041103460948 | erot = 2.89559061356835 | epot = -12.7944736175914 | etot = -5.62847196941361 +810000 ekin = 4.3014357915985 | erot = 2.93761851633603 | epot = -12.8675262777001 | etot = -5.62847196976555 +811000 ekin = 4.31585912495264 | erot = 2.98622782351587 | epot = -12.9305589185916 | etot = -5.6284719701231 +812000 ekin = 4.31104963141284 | erot = 3.03819974711332 | epot = -12.9777213489804 | etot = -5.62847197045424 +813000 ekin = 4.28501152869628 | erot = 3.09015837057483 | epot = -13.0036418699911 | etot = -5.62847197071994 +814000 ekin = 4.23653530272657 | erot = 3.13897206713297 | epot = -13.0039793407427 | etot = -5.62847197088318 +815000 ekin = 4.16537042791397 | erot = 3.18209773828538 | epot = -12.9759401371178 | etot = -5.62847197091842 +816000 ekin = 4.0723651750119 | erot = 3.21779646402385 | epot = -12.9186336098534 | etot = -5.62847197081764 +817000 ekin = 3.95951977467803 | erot = 3.2451838025511 | epot = -12.8331755478221 | etot = -5.62847197059292 +818000 ekin = 3.82991762721696 | erot = 3.26412066867229 | epot = -12.7225102661653 | etot = -5.62847197027605 +819000 ekin = 3.687533567486 | erot = 3.27498902901603 | epot = -12.5909945664016 | etot = -5.62847196989961 +820000 ekin = 3.5369910682491 | erot = 3.27842149088493 | epot = -12.4438845286404 | etot = -5.62847196950641 +821000 ekin = 3.3832361389577 | erot = 3.27505502168988 | epot = -12.2867631297766 | etot = -5.62847196912897 +822000 ekin = 3.23123737473759 | erot = 3.26537695363164 | epot = -12.1250862971552 | etot = -5.62847196878592 +823000 ekin = 3.0857411631345 | erot = 3.24970236680904 | epot = -11.9639154984254 | etot = -5.62847196848185 +824000 ekin = 2.9510991987633 | erot = 3.22828590291375 | epot = -11.8078570698846 | etot = -5.62847196820759 +825000 ekin = 2.83117167310576 | erot = 3.20152981109227 | epot = -11.6611734521472 | etot = -5.62847196794913 +826000 ekin = 2.7292944893361 | erot = 3.17021233047786 | epot = -11.5279787875067 | etot = -5.62847196769275 +827000 ekin = 2.64828540291044 | erot = 3.13564460973056 | epot = -11.4124019800765 | etot = -5.62847196743546 +828000 ekin = 2.59045268672873 | erot = 3.0996802790463 | epot = -11.3186049329633 | etot = -5.62847196718826 +829000 ekin = 2.55756748880607 | erot = 3.06454892074378 | epot = -11.2505883765264 | etot = -5.62847196697658 +830000 ekin = 2.55077388252505 | erot = 3.03254604901289 | epot = -11.2117918983721 | etot = -5.62847196683417 +831000 ekin = 2.57043725889653 | erot = 3.0056609749316 | epot = -11.2045702006219 | etot = -5.62847196679376 +832000 ekin = 2.61596870917374 | erot = 2.98524787975124 | epot = -11.2296885558022 | etot = -5.62847196687719 +833000 ekin = 2.68568117628702 | erot = 2.97182255716636 | epot = -11.2859757005432 | etot = -5.62847196708978 +834000 ekin = 2.77673677891606 | erot = 2.96502424351085 | epot = -11.370232989845 | etot = -5.62847196741807 +835000 ekin = 2.88522064072264 | erot = 2.96372965232095 | epot = -11.477422260878 | etot = -5.62847196783445 +836000 ekin = 3.00633984363646 | erot = 2.9662686057928 | epot = -11.6010804177332 | etot = -5.62847196830389 +837000 ekin = 3.13471078705654 | erot = 2.9706713329556 | epot = -11.7338540888042 | etot = -5.6284719687921 +838000 ekin = 3.26467976824324 | erot = 2.97489019137264 | epot = -11.8680419288866 | etot = -5.62847196927074 +839000 ekin = 3.39062361970843 | erot = 2.97696578941869 | epot = -11.9960613788464 | etot = -5.62847196971931 +840000 ekin = 3.50719614041285 | erot = 2.97513773521714 | epot = -12.1108058457538 | etot = -5.62847197012383 +841000 ekin = 3.6095143027186 | erot = 2.96792302707412 | epot = -12.205909300265 | etot = -5.62847197047228 +842000 ekin = 3.69330308228449 | erot = 2.95419217547664 | epot = -12.2759672285131 | etot = -5.62847197075196 +843000 ekin = 3.75502927937468 | erot = 2.93326273057532 | epot = -12.3167639808958 | etot = -5.62847197094577 +844000 ekin = 3.79205095648075 | erot = 2.90501003368086 | epot = -12.3255329611959 | etot = -5.62847197103429 +845000 ekin = 3.8027882689469 | erot = 2.8699770841502 | epot = -12.3012373240957 | etot = -5.62847197099859 +846000 ekin = 3.78689078296352 | erot = 2.82944607252066 | epot = -12.2448088263123 | etot = -5.62847197082816 +847000 ekin = 3.74534923703212 | erot = 2.78543388012331 | epot = -12.1592550876821 | etot = -5.62847197052666 +848000 ekin = 3.68048960874458 | erot = 2.74058491245749 | epot = -12.0495464913185 | etot = -5.62847197011638 +849000 ekin = 3.59580402255087 | erot = 2.69795473495838 | epot = -11.9222307271489 | etot = -5.62847196963968 +850000 ekin = 3.49561211002082 | erot = 2.660698263175 | epot = -11.7847823423459 | etot = -5.62847196915008 +851000 ekin = 3.38460421171663 | erot = 2.63169879010079 | epot = -11.6447749705228 | etot = -5.62847196870538 +852000 ekin = 3.26735834636956 | erot = 2.61319105498462 | epot = -11.5090213697088 | etot = -5.62847196835459 +853000 ekin = 3.14792970844458 | erot = 2.60644045977848 | epot = -11.3828421363496 | etot = -5.62847196812652 +854000 ekin = 3.02961721509545 | erot = 2.61155167727597 | epot = -11.2696408603924 | etot = -5.62847196802096 +855000 ekin = 2.91497870669537 | erot = 2.62749311915792 | epot = -11.1709437938701 | etot = -5.6284719680168 +856000 ekin = 2.80592683673044 | erot = 2.65229723530302 | epot = -11.0866960401081 | etot = -5.62847196807466 +857000 ekin = 2.703943231405 | erot = 2.68342637135654 | epot = -11.0158415709137 | etot = -5.62847196815217 +858000 ekin = 2.61028085054562 | erot = 2.71820874454616 | epot = -10.9569615633078 | etot = -5.62847196821602 +859000 ekin = 2.52608469719978 | erot = 2.754234598628 | epot = -10.9087912640763 | etot = -5.62847196824853 +860000 ekin = 2.45241725372545 | erot = 2.78962480113721 | epot = -10.8705140231101 | etot = -5.6284719682474 +861000 ekin = 2.39021948360179 | erot = 2.82313150333694 | epot = -10.8418229551612 | etot = -5.62847196822247 +862000 ekin = 2.34025129588246 | erot = 2.85407946372215 | epot = -10.8228027277946 | etot = -5.62847196819004 +863000 ekin = 2.30304188879519 | erot = 2.88219277624658 | epot = -10.8137066332093 | etot = -5.62847196816755 +864000 ekin = 2.27886006118591 | erot = 2.90737073863019 | epot = -10.8147027679861 | etot = -5.62847196817005 +865000 ekin = 2.26770197293632 | erot = 2.92947677463961 | epot = -10.8256507157835 | etot = -5.62847196820762 +866000 ekin = 2.26929189352837 | erot = 2.94819404235521 | epot = -10.8459579041654 | etot = -5.62847196828177 +867000 ekin = 2.28309242287195 | erot = 2.96298089303998 | epot = -10.8745452842981 | etot = -5.62847196838621 +868000 ekin = 2.30832281778756 | erot = 2.97313399092797 | epot = -10.9099287772236 | etot = -5.62847196850803 +869000 ekin = 2.34398135241071 | erot = 2.97793980535769 | epot = -10.9503931263996 | etot = -5.62847196863116 +870000 ekin = 2.38886744836853 | erot = 2.97686809825971 | epot = -10.9942075153696 | etot = -5.62847196874141 +871000 ekin = 2.44159861884558 | erot = 2.9697417543727 | epot = -11.0398123420501 | etot = -5.62847196883177 +872000 ekin = 2.5006196168482 | erot = 2.95681803718454 | epot = -11.0859096229375 | etot = -5.62847196890477 +873000 ekin = 2.56420808222993 | erot = 2.9387461409749 | epot = -11.1314261921749 | etot = -5.62847196897009 +874000 ekin = 2.63049127112492 | erot = 2.9164190583251 | epot = -11.1753822984876 | etot = -5.62847196903761 +875000 ekin = 2.69749664540251 | erot = 2.8907906907097 | epot = -11.216759305222 | etot = -5.62847196910977 +876000 ekin = 2.76325740973805 | erot = 2.86275138640014 | epot = -11.2544807653133 | etot = -5.62847196917512 +877000 ekin = 2.82597857166378 | erot = 2.83312911709584 | epot = -11.2875796579688 | etot = -5.62847196920921 +878000 ekin = 2.88426506134625 | erot = 2.8028296012945 | epot = -11.3155666317744 | etot = -5.62847196913367 +879000 ekin = 2.93899285599508 | erot = 2.77402557800297 | epot = -11.3414904029069 | etot = -5.62847196890886 +880000 ekin = 2.9907442958877 | erot = 2.74904466450902 | epot = -11.368260929336 | etot = -5.6284719689393 +881000 ekin = 3.03734869075307 | erot = 2.72816458142423 | epot = -11.3939852409551 | etot = -5.62847196877785 +882000 ekin = 3.07935286425336 | erot = 2.71303253571348 | epot = -11.420857368578 | etot = -5.62847196861113 +883000 ekin = 3.11756797182064 | erot = 2.7051773190194 | epot = -11.4512172593177 | etot = -5.62847196847765 +884000 ekin = 3.15280252947099 | erot = 2.70569769661966 | epot = -11.4869721944935 | etot = -5.62847196840282 +885000 ekin = 3.18571613305558 | erot = 2.71504911595383 | epot = -11.5292372174093 | etot = -5.62847196839988 +886000 ekin = 3.21676773489322 | erot = 2.73290580106824 | epot = -11.5781455044355 | etot = -5.62847196847404 +887000 ekin = 3.24623562526992 | erot = 2.758066691363 | epot = -11.6327742852617 | etot = -5.62847196862876 +888000 ekin = 3.2742594211583 | erot = 2.78837179693705 | epot = -11.6911031869626 | etot = -5.62847196886727 +889000 ekin = 3.30086478990684 | erot = 2.8206406849913 | epot = -11.7499774440861 | etot = -5.62847196918797 +890000 ekin = 3.3259692497401 | erot = 2.85071439964589 | epot = -11.8051556189558 | etot = -5.62847196956976 +891000 ekin = 3.34941253341091 | erot = 2.87373382356758 | epot = -11.8516183269375 | etot = -5.62847196995899 +892000 ekin = 3.37107523663489 | erot = 2.88476437033503 | epot = -11.8843115772387 | etot = -5.62847197026882 +893000 ekin = 3.39111185206228 | erot = 2.87974242650533 | epot = -11.8993262489684 | etot = -5.62847197040083 +894000 ekin = 3.41023213017078 | erot = 2.8565082941896 | epot = -11.8952123946463 | etot = -5.6284719702859 +895000 ekin = 3.4298773096595 | erot = 2.81553499415925 | epot = -11.8738842737409 | etot = -5.6284719699221 +896000 ekin = 3.45214149069667 | erot = 2.7600121308389 | epot = -11.8406255909169 | etot = -5.62847196938128 +897000 ekin = 3.47941735704329 | erot = 2.6952146635652 | epot = -11.8031039893885 | etot = -5.62847196878006 +898000 ekin = 3.51352962135538 | erot = 2.62737086745297 | epot = -11.7693724702135 | etot = -5.62847198140512 +899000 ekin = 3.4889391156295 | erot = 2.56291214099395 | epot = -11.6803232260754 | etot = -5.62847196945197 +900000 ekin = 3.45535689424771 | erot = 2.5501598516678 | epot = -11.633988708263 | etot = -5.62847196234745 +901000 ekin = 3.50186288216171 | erot = 2.58894159291876 | epot = -11.7192764508551 | etot = -5.62847197577464 +902000 ekin = 3.56610213671591 | erot = 2.58196928732591 | epot = -11.7765433965905 | etot = -5.62847197254872 +903000 ekin = 3.6281487590088 | erot = 2.56232070445125 | epot = -11.8189414363827 | etot = -5.62847197292267 +904000 ekin = 3.69112394802224 | erot = 2.55247638510122 | epot = -11.872072306533 | etot = -5.62847197340955 +905000 ekin = 3.75091280522258 | erot = 2.54985569761219 | epot = -11.9292404767528 | etot = -5.62847197391804 +906000 ekin = 3.80322506696776 | erot = 2.55191272482583 | epot = -11.9836097661385 | etot = -5.62847197434491 +907000 ekin = 3.84434228912085 | erot = 2.55683360498905 | epot = -12.0296478687135 | etot = -5.62847197460356 +908000 ekin = 3.87190064221287 | erot = 2.56394104721686 | epot = -12.064313664082 | etot = -5.62847197465227 +909000 ekin = 3.88547927316326 | erot = 2.57365301108526 | epot = -12.0876042587557 | etot = -5.62847197450716 +910000 ekin = 3.88680450854636 | erot = 2.58702435686882 | epot = -12.1023008396463 | etot = -5.62847197423115 +911000 ekin = 3.87951720170576 | erot = 2.60508796278979 | epot = -12.1130771384011 | etot = -5.62847197390549 +912000 ekin = 3.868592335706 | erot = 2.62827701350561 | epot = -12.1253413228164 | etot = -5.62847197360479 +913000 ekin = 3.85955913201886 | erot = 2.65612234920028 | epot = -12.1441534546053 | etot = -5.62847197338611 +914000 ekin = 3.85765974257593 | erot = 2.68725904764579 | epot = -12.173390762903 | etot = -5.62847197268133 +915000 ekin = 3.86988559037046 | erot = 2.72155495965703 | epot = -12.2199125228843 | etot = -5.62847197285679 +916000 ekin = 3.89721211274706 | erot = 2.75899199765551 | epot = -12.2846760836652 | etot = -5.62847197326266 +917000 ekin = 3.93597306522694 | erot = 2.79756616674688 | epot = -12.3620112056762 | etot = -5.62847197370238 +918000 ekin = 3.98211349921921 | erot = 2.83523643983055 | epot = -12.4458219131976 | etot = -5.62847197414785 +919000 ekin = 4.03109884668079 | erot = 2.86939983290182 | epot = -12.5289706551609 | etot = -5.62847197557833 +920000 ekin = 4.07575007330476 | erot = 2.89203459399706 | epot = -12.596256643198 | etot = -5.62847197589616 +921000 ekin = 4.11121320741237 | erot = 2.89963706006279 | epot = -12.6393222441106 | etot = -5.62847197663542 +922000 ekin = 4.12946329710173 | erot = 2.8910149144705 | epot = -12.6489501884791 | etot = -5.6284719769069 +923000 ekin = 4.12574552179452 | erot = 2.86656720117553 | epot = -12.6207846998621 | etot = -5.62847197689209 +924000 ekin = 4.09806256168754 | erot = 2.82817436967983 | epot = -12.5547089079965 | etot = -5.62847197662916 +925000 ekin = 4.04683813422561 | erot = 2.77889165963382 | epot = -12.4542017700762 | etot = -5.62847197621676 +926000 ekin = 3.97415981056844 | erot = 2.72240485359097 | epot = -12.3250366399212 | etot = -5.62847197576179 +927000 ekin = 3.88290109696565 | erot = 2.6624723921107 | epot = -12.173845464402 | etot = -5.62847197532566 +928000 ekin = 3.77619172594752 | erot = 2.60258196870239 | epot = -12.0072456695555 | etot = -5.62847197490555 +929000 ekin = 3.65741733873877 | erot = 2.54590495895918 | epot = -11.8317942721553 | etot = -5.62847197445737 +930000 ekin = 3.53056331260239 | erot = 2.49545263068043 | epot = -11.6544879172217 | etot = -5.62847197393891 +931000 ekin = 3.40054525763448 | erot = 2.45429284513148 | epot = -11.4833100757944 | etot = -5.62847197302846 +932000 ekin = 3.27351307152582 | erot = 2.42812142558973 | epot = -11.3301064697454 | etot = -5.62847197262981 +933000 ekin = 3.1547941266228 | erot = 2.42017428531859 | epot = -11.2034403841693 | etot = -5.62847197222788 +934000 ekin = 3.04934557068947 | erot = 2.43124949633132 | epot = -11.1090670388962 | etot = -5.62847197187545 +935000 ekin = 2.96178382601915 | erot = 2.46165171489738 | epot = -11.0519075125338 | etot = -5.62847197161731 +936000 ekin = 2.89581269285815 | erot = 2.51113391183748 | epot = -11.0354185761747 | etot = -5.62847197147905 +937000 ekin = 2.85385879438853 | erot = 2.57889786087473 | epot = -11.0612286267285 | etot = -5.62847197146526 +938000 ekin = 2.83694342952909 | erot = 2.66364816258385 | epot = -11.1290635636777 | etot = -5.62847197156476 +939000 ekin = 2.84476696228394 | erot = 2.76369076809427 | epot = -11.2369297021307 | etot = -5.62847197175248 +940000 ekin = 2.87595320499146 | erot = 2.87707538000882 | epot = -11.3815005569944 | etot = -5.62847197199412 +941000 ekin = 2.92838858204786 | erot = 3.0017815987521 | epot = -11.5586421530512 | etot = -5.62847197225125 +942000 ekin = 2.99958691563851 | erot = 3.13593595651889 | epot = -11.7639948446456 | etot = -5.62847197248821 +943000 ekin = 3.08701486180388 | erot = 3.27802584214522 | epot = -11.9935126766285 | etot = -5.6284719726794 +944000 ekin = 3.18658687306184 | erot = 3.42629435889835 | epot = -12.2413532058483 | etot = -5.62847197388816 +945000 ekin = 3.29120912256844 | erot = 3.57701253555209 | epot = -12.4966936325289 | etot = -5.62847197440832 +946000 ekin = 3.39621217516328 | erot = 3.72637389468479 | epot = -12.7510580448496 | etot = -5.62847197500155 +947000 ekin = 3.49687303191433 | erot = 3.86977321215332 | epot = -12.9951182197596 | etot = -5.62847197569197 +948000 ekin = 3.58827211298237 | erot = 4.00151346909816 | epot = -13.218257558562 | etot = -5.62847197648142 +949000 ekin = 3.66536645499313 | erot = 4.1147510611234 | epot = -13.4085894934499 | etot = -5.62847197733334 +950000 ekin = 3.72323941968076 | erot = 4.20180191728634 | epot = -13.5535133151338 | etot = -5.62847197816666 +951000 ekin = 3.75754185590692 | erot = 4.25489778144033 | epot = -13.640911616207 | etot = -5.62847197885974 +952000 ekin = 3.76507381529323 | erot = 4.26734583439933 | epot = -13.6608916289676 | etot = -5.62847197927499 +953000 ekin = 3.74438822193795 | erot = 4.23487585238769 | epot = -13.6077360536211 | etot = -5.62847197929546 +954000 ekin = 3.69625242722009 | erot = 4.15681815053726 | epot = -13.4815425566211 | etot = -5.62847197886375 +955000 ekin = 3.62380419976425 | erot = 4.0367317136519 | epot = -13.2890078914231 | etot = -5.6284719780069 +956000 ekin = 3.52555336266068 | erot = 3.88073804767679 | epot = -13.0347633899736 | etot = -5.62847197963612 +957000 ekin = 3.39894638487826 | erot = 3.70474137393303 | epot = -12.7321597333898 | etot = -5.62847197457856 +958000 ekin = 3.27782879007273 | erot = 3.53760737143124 | epot = -12.4439081344594 | etot = -5.62847197295542 +959000 ekin = 3.1783502835544 | erot = 3.38602207592145 | epot = -12.1928443342853 | etot = -5.62847197480943 +960000 ekin = 3.09019087590765 | erot = 3.23509493268237 | epot = -11.9537577850406 | etot = -5.62847197645055 +961000 ekin = 3.00426258992433 | erot = 3.0824813330516 | epot = -11.7152158985205 | etot = -5.62847197554455 +962000 ekin = 2.92693479637486 | erot = 2.94805480632257 | epot = -11.5034615780285 | etot = -5.6284719753311 +963000 ekin = 2.85972055351158 | erot = 2.83488454341514 | epot = -11.3230770719522 | etot = -5.62847197502553 +964000 ekin = 2.80427359226685 | erot = 2.74583972995613 | epot = -11.1785852970698 | etot = -5.62847197484687 +965000 ekin = 2.76170821849677 | erot = 2.68249826029499 | epot = -11.0726784535849 | etot = -5.62847197479316 +966000 ekin = 2.73254763760849 | erot = 2.64503832947664 | epot = -11.0060579419568 | etot = -5.62847197487166 +967000 ekin = 2.71665522017441 | erot = 2.63218922342262 | epot = -10.9773164186843 | etot = -5.62847197508732 +968000 ekin = 2.71315992420235 | erot = 2.64124364193297 | epot = -10.9828755415621 | etot = -5.62847197542673 +969000 ekin = 2.72046614638018 | erot = 2.66825860669117 | epot = -11.0171967289234 | etot = -5.62847197585206 +970000 ekin = 2.73639579035357 | erot = 2.70848274170002 | epot = -11.073350508363 | etot = -5.62847197630937 +971000 ekin = 2.75849383273491 | erot = 2.75695664231006 | epot = -11.1439224517037 | etot = -5.62847197665877 +972000 ekin = 2.78540546423872 | erot = 2.80984083790062 | epot = -11.2237182790709 | etot = -5.62847197693153 +973000 ekin = 2.81581409029779 | erot = 2.86412704793782 | epot = -11.3084131153518 | etot = -5.62847197711619 +974000 ekin = 2.84847995223966 | erot = 2.91762904313292 | epot = -11.394580972579 | etot = -5.62847197720637 +975000 ekin = 2.88260770883418 | erot = 2.9692077422299 | epot = -11.4802874282683 | etot = -5.62847197720426 +976000 ekin = 2.90702473613829 | erot = 3.01964919146321 | epot = -11.555145929188 | etot = -5.62847200158652 +977000 ekin = 2.82994036412631 | erot = 3.10467596021963 | epot = -11.5630883021957 | etot = -5.62847197784979 +978000 ekin = 2.82908362121548 | erot = 3.2254663925878 | epot = -11.6830220175211 | etot = -5.62847200371779 +979000 ekin = 2.83706100054281 | erot = 3.25481872941685 | epot = -11.7203517200298 | etot = -5.62847199007014 +980000 ekin = 2.83601345062761 | erot = 3.27042511438439 | epot = -11.7349105551174 | etot = -5.62847199010541 +981000 ekin = 2.82679467427683 | erot = 3.27908745939339 | epot = -11.7343541238172 | etot = -5.62847199014698 +982000 ekin = 2.80889456989795 | erot = 3.28090658202195 | epot = -11.7182731421114 | etot = -5.62847199019147 +983000 ekin = 2.78208898547456 | erot = 3.27578646990667 | epot = -11.6863474455989 | etot = -5.62847199021772 +984000 ekin = 2.74660136779493 | erot = 3.26353952214283 | epot = -11.6386128801286 | etot = -5.62847199019088 +985000 ekin = 2.70333214312677 | erot = 3.24411390807002 | epot = -11.5759180412707 | etot = -5.62847199007386 +986000 ekin = 2.65408912624307 | erot = 3.2178652626592 | epot = -11.5004263787422 | etot = -5.62847198983991 +987000 ekin = 2.57871632758182 | erot = 3.17247279232543 | epot = -11.3796611142273 | etot = -5.62847199432008 +988000 ekin = 2.53018925473336 | erot = 3.15315339683742 | epot = -11.3118146535091 | etot = -5.62847200193829 +989000 ekin = 2.49566277922967 | erot = 3.12952117136867 | epot = -11.2536559425352 | etot = -5.62847199193689 +990000 ekin = 2.46227182208794 | erot = 3.09741757527421 | epot = -11.1881613887439 | etot = -5.6284719913817 +991000 ekin = 2.44592298947839 | erot = 3.07158094759995 | epot = -11.1459759281972 | etot = -5.62847199111885 +992000 ekin = 2.45174281271621 | erot = 3.05611048227045 | epot = -11.1363252859054 | etot = -5.62847199091873 +993000 ekin = 2.48099671405936 | erot = 3.05281517933321 | epot = -11.1622838841579 | etot = -5.6284719907653 +994000 ekin = 2.53415669983384 | erot = 3.06359154200859 | epot = -11.2262202325221 | etot = -5.62847199067972 +995000 ekin = 2.61088853092033 | erot = 3.09015398394547 | epot = -11.3295145055374 | etot = -5.62847199067165 +996000 ekin = 2.7101181952278 | erot = 3.13378298566575 | epot = -11.4723731716367 | etot = -5.62847199074318 +997000 ekin = 2.83015603167808 | erot = 3.1951526760491 | epot = -11.6537806986213 | etot = -5.62847199089407 +998000 ekin = 2.96878571572636 | erot = 3.2742319127211 | epot = -11.8714896195807 | etot = -5.62847199113322 +999000 ekin = 3.12322522668413 | erot = 3.37022004661284 | epot = -12.1219172647843 | etot = -5.62847199148729 +1000000 ekin = 3.28990650620536 | erot = 3.48146010670929 | epot = -12.399838604914 | etot = -5.62847199199935 + 1000000 0.14621807 -0.83009398 0.055104069 -0.56937076 4.8223734e-05 64000 +Loop time of 19.3831 on 1 procs for 1000000 steps with 16 atoms + +Performance: 44574.879 tau/day, 51591.295 timesteps/s, 825.461 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.183 | 16.183 | 16.183 | 0.0 | 83.49 +Bond | 0.69138 | 0.69138 | 0.69138 | 0.0 | 3.57 +Neigh | 0.007921 | 0.007921 | 0.007921 | 0.0 | 0.04 +Comm | 0.27135 | 0.27135 | 0.27135 | 0.0 | 1.40 +Output | 0.17337 | 0.17337 | 0.17337 | 0.0 | 0.89 +Modify | 1.767 | 1.767 | 1.767 | 0.0 | 9.12 +Other | | 0.2889 | | | 1.49 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 106 ave 106 max 106 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 106 +Ave neighs/atom = 6.625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:19 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 new file mode 100644 index 0000000000..d957078bdc --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 @@ -0,0 +1,1121 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + 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 = 0.008 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Reading oxdna potential (fene) file oxrna2.lj with DATE: 2024-04-19 +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 +Reading oxdna potential (excv) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (stk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (xstk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (coaxstk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (dh) file oxrna2.lj with DATE: 2024-04-19 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +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 +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +WARNING: Communication cutoff adjusted to 4.301497916929199 (src/comm.cpp:739) +0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -11.1349465280232 | etot = -5.62847186873667 +Per MPI rank memory allocation (min/avg/max) = 7.577 | 7.606 | 7.69 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 = -5.62847186778672 +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 = -5.62847186755099 +18000 ekin = 4.99700491214683 | erot = 3.31611869568265 | epot = -13.9415954758899 | etot = -5.62847186806046 +19000 ekin = 5.23048108112189 | erot = 3.43700077146758 | epot = -14.2959537213473 | etot = -5.62847186875783 +20000 ekin = 5.46074742513055 | erot = 3.56463156086399 | epot = -14.6538508556015 | etot = -5.62847186960696 +21000 ekin = 5.68087058007131 | erot = 3.69256776681709 | epot = -15.0019102179231 | etot = -5.62847187103471 +22000 ekin = 5.88327619983871 | erot = 3.81252322503548 | epot = -15.3242712967755 | etot = -5.62847187190132 +23000 ekin = 6.06249979951982 | erot = 3.91720950057661 | epot = -15.6081811728146 | etot = -5.6284718727182 +24000 ekin = 6.21449712377427 | erot = 4.00104081543169 | epot = -15.8440098121103 | etot = -5.62847187290435 +25000 ekin = 6.33853277809242 | erot = 4.06184542619867 | epot = -16.0288500769827 | etot = -5.62847187269159 +26000 ekin = 6.43627737186998 | erot = 4.10076278430829 | epot = -16.1655120283937 | etot = -5.62847187221544 +27000 ekin = 6.51092447972012 | erot = 4.12134483746795 | epot = -16.2607411888239 | etot = -5.62847187163586 +28000 ekin = 6.56622100976667 | erot = 4.12827111510804 | epot = -16.3229639959505 | etot = -5.62847187107576 +29000 ekin = 6.60587340002377 | erot = 4.12622173833889 | epot = -16.360567008949 | etot = -5.62847187058635 +30000 ekin = 6.63335580501812 | erot = 4.11921545444644 | epot = -16.3810431296792 | etot = -5.62847187021468 +31000 ekin = 6.65211888589255 | erot = 4.10999678317525 | epot = -16.3905875389832 | etot = -5.62847186991539 +32000 ekin = 6.66584763664858 | erot = 4.10024297795097 | epot = -16.3945624842072 | etot = -5.62847186960762 +33000 ekin = 6.67923227191015 | erot = 4.09129207413363 | epot = -16.398996215263 | etot = -5.62847186921926 +34000 ekin = 6.69756137216819 | erot = 4.08414768607663 | epot = -16.4101809271346 | etot = -5.62847186888976 +35000 ekin = 6.7258962831207 | erot = 4.07950228497947 | epot = -16.4338704366877 | etot = -5.62847186858755 +36000 ekin = 6.76908557113703 | erot = 4.07778615492108 | epot = -16.4753435944362 | etot = -5.6284718683781 +37000 ekin = 6.83097506213393 | erot = 4.07899014040663 | epot = -16.5384370708784 | etot = -5.62847186833782 +38000 ekin = 6.91354703253162 | erot = 4.08242106390416 | epot = -16.6244399649597 | etot = -5.62847186852396 +39000 ekin = 7.01626065739823 | erot = 4.08652171942784 | epot = -16.7312542457771 | etot = -5.62847186895107 +40000 ekin = 7.13573792258319 | erot = 4.08884404540002 | epot = -16.8530538375758 | etot = -5.62847186959262 +41000 ekin = 7.26614194134504 | erot = 4.08627042537764 | epot = -16.9808842370343 | etot = -5.62847187031164 +42000 ekin = 7.40051154120577 | erot = 4.07546023443099 | epot = -17.1044436466276 | etot = -5.62847187099086 +43000 ekin = 7.53157437143679 | erot = 4.05344655359637 | epot = -17.2134927965847 | etot = -5.6284718715515 +44000 ekin = 7.65268317567636 | erot = 4.01819177227231 | epot = -17.299346819823 | etot = -5.62847187187438 +45000 ekin = 7.75845343306881 | erot = 3.96898510895771 | epot = -17.3559104142061 | etot = -5.62847187217961 +46000 ekin = 7.84504377034637 | erot = 3.90454903064792 | epot = -17.3780646733313 | etot = -5.62847187233703 +47000 ekin = 7.9100239082063 | erot = 3.82478596555195 | epot = -17.3632817459104 | etot = -5.6284718721521 +48000 ekin = 7.95195705456511 | erot = 3.73154439390002 | epot = -17.3119733204125 | etot = -5.62847187194738 +49000 ekin = 7.97001825706878 | erot = 3.62752007295042 | epot = -17.2260102016183 | etot = -5.62847187159909 +50000 ekin = 7.96375756700447 | erot = 3.51726958365103 | epot = -17.109499021545 | etot = -5.62847187088952 +51000 ekin = 7.93280761300463 | erot = 3.4082718849783 | epot = -16.969551368803 | etot = -5.62847187082006 +52000 ekin = 7.8765681174422 | erot = 3.30207418532529 | epot = -16.8071141735586 | etot = -5.62847187079111 +53000 ekin = 7.7953101254194 | erot = 3.19839984815406 | epot = -16.6221818441148 | etot = -5.62847187054135 +54000 ekin = 7.68952609570371 | erot = 3.09980185481814 | epot = -16.4177998208248 | etot = -5.6284718703029 +55000 ekin = 7.55966222141136 | erot = 3.00897426989528 | epot = -16.1971083614502 | etot = -5.62847187014354 +56000 ekin = 7.40594124508042 | erot = 2.92802865182251 | epot = -15.9624417669776 | etot = -5.62847187007466 +57000 ekin = 7.22816598142032 | erot = 2.85836584281784 | epot = -15.7150036943484 | etot = -5.62847187011025 +58000 ekin = 7.02573051397646 | erot = 2.80066522322026 | epot = -15.4548676074198 | etot = -5.62847187022312 +59000 ekin = 6.80455077165157 | erot = 2.7565194471202 | epot = -15.1895420860968 | etot = -5.62847186732506 +60000 ekin = 6.57760251691547 | erot = 2.7273150167872 | epot = -14.9333893991696 | etot = -5.62847186546689 +61000 ekin = 5.9988405319016 | erot = 2.65010269791703 | epot = -14.2774150331164 | etot = -5.62847180329775 +62000 ekin = 5.82217958652129 | erot = 2.6505847819514 | epot = -14.1012361774593 | etot = -5.6284718089866 +63000 ekin = 6.00993174210264 | erot = 2.71143483466393 | epot = -14.3498384845184 | etot = -5.62847190775186 +64000 ekin = 5.85096985050382 | erot = 2.71173917624701 | epot = -14.1911809366074 | etot = -5.62847190985654 +65000 ekin = 5.6795980144275 | erot = 2.70731630130132 | epot = -14.0153862253962 | etot = -5.62847190966738 +66000 ekin = 5.49812382731721 | erot = 2.69646895132475 | epot = -13.8230646880629 | etot = -5.6284719094209 +67000 ekin = 5.31011188753164 | erot = 2.67901331172367 | epot = -13.617597108258 | etot = -5.62847190900273 +68000 ekin = 5.11964229582607 | erot = 2.6562219727338 | epot = -13.4043361770524 | etot = -5.62847190849251 +69000 ekin = 4.93067975207874 | erot = 2.63014135225669 | epot = -13.1892930124926 | etot = -5.62847190815713 +70000 ekin = 4.74697386617509 | erot = 2.6034731270628 | epot = -12.9789189008746 | etot = -5.62847190763674 +71000 ekin = 4.57222133259595 | erot = 2.57971589798904 | epot = -12.780409137744 | etot = -5.62847190715903 +72000 ekin = 4.40959648507812 | erot = 2.56228295922466 | epot = -12.6003513510612 | etot = -5.62847190675846 +73000 ekin = 4.26170009573938 | erot = 2.55406076080087 | epot = -12.4442327629946 | etot = -5.62847190645434 +74000 ekin = 4.13052949790856 | erot = 2.55713155841143 | epot = -12.3161329625864 | etot = -5.62847190626636 +75000 ekin = 4.0158819282893 | erot = 2.56608801434125 | epot = -12.2104419139906 | etot = -5.62847197136006 +76000 ekin = 3.95904625854645 | erot = 2.44184942386113 | epot = -12.0293675901706 | etot = -5.62847190776307 +77000 ekin = 4.02755960266396 | erot = 2.46007159499044 | epot = -12.1161031098039 | etot = -5.62847191214949 +78000 ekin = 3.98785439943849 | erot = 2.49596945534602 | epot = -12.1122957670966 | etot = -5.62847191231205 +79000 ekin = 3.96575767721464 | erot = 2.54200842335455 | epot = -12.1362380131154 | etot = -5.62847191254623 +80000 ekin = 3.95961954869592 | erot = 2.59604589435599 | epot = -12.184137355885 | etot = -5.62847191283309 +81000 ekin = 3.9673410003238 | erot = 2.65577062232356 | epot = -12.2515835357819 | etot = -5.62847191313457 +82000 ekin = 3.98651997822158 | erot = 2.71892569307088 | epot = -12.3339175847233 | etot = -5.62847191343081 +83000 ekin = 4.01459300302777 | erot = 2.78352190390201 | epot = -12.4265868206362 | etot = -5.62847191370641 +84000 ekin = 4.0495621060858 | erot = 2.8479662966442 | epot = -12.5260003165346 | etot = -5.62847191380463 +85000 ekin = 4.09049341026889 | erot = 2.91104365381099 | epot = -12.6300089781181 | etot = -5.62847191403819 +86000 ekin = 4.13484812560063 | erot = 2.97201165419083 | epot = -12.7353316940204 | etot = -5.62847191422892 +87000 ekin = 4.18003829184661 | erot = 3.03078479878275 | epot = -12.8392950049953 | etot = -5.6284719143659 +88000 ekin = 4.22360704724739 | erot = 3.08796574000306 | epot = -12.9400447017 | etot = -5.6284719144496 +89000 ekin = 4.26326024607321 | erot = 3.14481288279462 | epot = -13.0365450433356 | etot = -5.62847191446776 +90000 ekin = 4.29588111790608 | erot = 3.20341713776984 | epot = -13.1277701703296 | etot = -5.62847191465366 +91000 ekin = 4.31697784577799 | erot = 3.26736040230122 | epot = -13.2128101626451 | etot = -5.62847191456589 +92000 ekin = 4.3250783734756 | erot = 3.33931601944521 | epot = -13.2928663075894 | etot = -5.62847191466861 +93000 ekin = 4.31872212432174 | erot = 3.42036541916733 | epot = -13.3675594581772 | etot = -5.62847191468809 +94000 ekin = 4.29660005793268 | erot = 3.51205694754354 | epot = -13.4371289201532 | etot = -5.62847191467697 +95000 ekin = 4.25789021838815 | erot = 3.61606475666788 | epot = -13.5024268896661 | etot = -5.62847191461011 +96000 ekin = 4.2025366192647 | erot = 3.73412422729603 | epot = -13.5651327610303 | etot = -5.62847191446958 +97000 ekin = 4.13146529059983 | erot = 3.86803037439235 | epot = -13.6279675793408 | etot = -5.62847191434867 +98000 ekin = 4.04669071975317 | erot = 4.01885670334665 | epot = -13.6940193371941 | etot = -5.62847191409431 +99000 ekin = 3.95128630061856 | erot = 4.18772840013396 | epot = -13.7674866145613 | etot = -5.6284719138088 +100000 ekin = 3.84921784883014 | erot = 4.37558821791212 | epot = -13.8532779802861 | etot = -5.62847191354385 +101000 ekin = 3.74501223923234 | erot = 4.5825842923172 | epot = -13.9560684449131 | etot = -5.62847191336357 +102000 ekin = 3.64330024870495 | erot = 4.80764134110052 | epot = -14.0794135031359 | etot = -5.62847191333045 +103000 ekin = 3.54831662006189 | erot = 5.04811575607487 | epot = -14.2249042896159 | etot = -5.62847191347916 +104000 ekin = 3.46349772064836 | erot = 5.29960820358442 | epot = -14.3915778382021 | etot = -5.62847191396929 +105000 ekin = 3.39136254536159 | erot = 5.5550770435999 | epot = -14.5749115034235 | etot = -5.628471914462 +106000 ekin = 3.33356403744289 | erot = 5.80718759324942 | epot = -14.7692235454824 | etot = -5.62847191479007 +107000 ekin = 3.29209861353571 | erot = 6.04906687386761 | epot = -14.9696374027438 | etot = -5.62847191534052 +108000 ekin = 3.2674848734097 | erot = 6.27418243659718 | epot = -15.1701392258613 | etot = -5.62847191585437 +109000 ekin = 3.25930506886458 | erot = 6.4758541724433 | epot = -15.3636311580673 | etot = -5.62847191675944 +110000 ekin = 3.26568272828949 | erot = 6.64602097207931 | epot = -15.5401756176965 | etot = -5.62847191732771 +111000 ekin = 3.28520059172467 | erot = 6.77857539600323 | epot = -15.6922479055245 | etot = -5.62847191779661 +112000 ekin = 3.31659315707279 | erot = 6.86862760563939 | epot = -15.8136926809225 | etot = -5.62847191821031 +113000 ekin = 3.35860144230777 | erot = 6.91335224014795 | epot = -15.9004256006548 | etot = -5.62847191819904 +114000 ekin = 3.41073468124525 | erot = 6.91406610981162 | epot = -15.9532727088313 | etot = -5.62847191777438 +115000 ekin = 3.47381531534132 | erot = 6.87643065686351 | epot = -15.9787178894049 | etot = -5.62847191720006 +116000 ekin = 3.54886437558636 | erot = 6.80711139529066 | epot = -15.9844476879556 | etot = -5.62847191707855 +117000 ekin = 3.63467409204824 | erot = 6.71320827683544 | epot = -15.9763542854608 | etot = -5.6284719165771 +118000 ekin = 3.72815555523451 | erot = 6.60276001485538 | epot = -15.9593874864246 | etot = -5.62847191633475 +119000 ekin = 3.8242098036383 | erot = 6.48288858478252 | epot = -15.9355703049679 | etot = -5.62847191654706 +120000 ekin = 3.91797748357147 | erot = 6.35662792089839 | epot = -15.9030773212269 | etot = -5.62847191675705 +121000 ekin = 4.00591742043981 | erot = 6.22468993027065 | epot = -15.8590792676424 | etot = -5.62847191693198 +122000 ekin = 4.08550270322333 | erot = 6.08676575288889 | epot = -15.8007403736368 | etot = -5.62847191752457 +123000 ekin = 4.15433540908357 | erot = 5.94071572290355 | epot = -15.7235230494647 | etot = -5.62847191747755 +124000 ekin = 4.21272085203595 | erot = 5.78590733869454 | epot = -15.6271001078556 | etot = -5.62847191712511 +125000 ekin = 4.26325970413181 | erot = 5.62467373686594 | epot = -15.516405357524 | etot = -5.62847191652626 +126000 ekin = 4.30880597980493 | erot = 5.46113290467127 | epot = -15.3984108007456 | etot = -5.62847191626943 +127000 ekin = 4.3513631311099 | erot = 5.29960307371356 | epot = -15.2794381205815 | etot = -5.62847191575806 +128000 ekin = 4.39391383900439 | erot = 5.14386269106642 | epot = -15.166248445447 | etot = -5.62847191537622 +129000 ekin = 4.43858036063557 | erot = 4.99693296064673 | epot = -15.0639852363956 | etot = -5.62847191511328 +130000 ekin = 4.48619887382404 | erot = 4.86092637377837 | epot = -14.9755971627232 | etot = -5.62847191512077 +131000 ekin = 4.53629967745958 | erot = 4.73552279955379 | epot = -14.9002943921684 | etot = -5.62847191515504 +132000 ekin = 4.58794392436588 | erot = 4.62012473201771 | epot = -14.8365405715589 | etot = -5.62847191517533 +133000 ekin = 4.63977927970688 | erot = 4.51475331813831 | epot = -14.7830045130142 | etot = -5.62847191516899 +134000 ekin = 4.69096227444458 | erot = 4.41936571519981 | epot = -14.7387999047798 | etot = -5.62847191513542 +135000 ekin = 4.74083332631883 | erot = 4.33399770983505 | epot = -14.7033029512355 | etot = -5.62847191508162 +136000 ekin = 4.78901374177222 | erot = 4.25873574864683 | epot = -14.6762214054312 | etot = -5.62847191501212 +137000 ekin = 4.83519033966102 | erot = 4.19345584709188 | epot = -14.6571181018621 | etot = -5.62847191510917 +138000 ekin = 4.87857190019093 | erot = 4.13759960010392 | epot = -14.6446434153633 | etot = -5.62847191506846 +139000 ekin = 4.91933904268488 | erot = 4.09041841408072 | epot = -14.6382293717793 | etot = -5.62847191501367 +140000 ekin = 4.95802132610577 | erot = 4.05108530565712 | epot = -14.6375785467319 | etot = -5.62847191496898 +141000 ekin = 4.99519923255229 | erot = 4.01864210163592 | epot = -14.6423132491258 | etot = -5.62847191493756 +142000 ekin = 5.03134031865286 | erot = 3.9921096007244 | epot = -14.651921834306 | etot = -5.62847191492874 +143000 ekin = 5.06663282814527 | erot = 3.97056100872247 | epot = -14.6656657518147 | etot = -5.6284719149469 +144000 ekin = 5.10088003253911 | erot = 3.9531838593667 | epot = -14.6825358068967 | etot = -5.62847191499091 +145000 ekin = 5.13347728619377 | erot = 3.93933318432689 | epot = -14.7012823855759 | etot = -5.62847191505523 +146000 ekin = 5.16346418937017 | erot = 3.92856945833623 | epot = -14.7205055628377 | etot = -5.62847191513127 +147000 ekin = 5.18962884502114 | erot = 3.9206777897017 | epot = -14.7387785499329 | etot = -5.62847191521003 +148000 ekin = 5.21063630105058 | erot = 3.91566839447859 | epot = -14.7547766108122 | etot = -5.62847191528303 +149000 ekin = 5.22515818277348 | erot = 3.91376203385023 | epot = -14.7673921319672 | etot = -5.6284719153435 +150000 ekin = 5.23199081771498 | erot = 3.91536756918944 | epot = -14.7758303022896 | etot = -5.62847191538518 +151000 ekin = 5.2302585743497 | erot = 3.92102977399639 | epot = -14.7797602637321 | etot = -5.62847191538598 +152000 ekin = 5.21970456277725 | erot = 3.93136599417393 | epot = -14.7795424723217 | etot = -5.62847191537049 +153000 ekin = 5.20020715644055 | erot = 3.94729684643089 | epot = -14.7759759181602 | etot = -5.62847191528876 +154000 ekin = 5.17219962281025 | erot = 3.96989664945499 | epot = -14.7705681875129 | etot = -5.62847191524761 +155000 ekin = 5.13597939415339 | erot = 4.00025654377964 | epot = -14.7647078530859 | etot = -5.62847191515283 +156000 ekin = 5.09227456538948 | erot = 4.03969792967945 | epot = -14.7604444100958 | etot = -5.6284719150269 +157000 ekin = 5.04214374655968 | erot = 4.08965648366453 | epot = -14.7602721451249 | etot = -5.62847191490065 +158000 ekin = 4.98664076893875 | erot = 4.15175637520707 | epot = -14.7668690589168 | etot = -5.62847191477102 +159000 ekin = 4.92656708226531 | erot = 4.22693785976786 | epot = -14.7819768568045 | etot = -5.62847191477136 +160000 ekin = 4.86235166665144 | erot = 4.31524574981851 | epot = -14.8060693313562 | etot = -5.62847191488621 +161000 ekin = 4.79340744408571 | erot = 4.41634192155802 | epot = -14.8382212806409 | etot = -5.62847191499721 +162000 ekin = 4.71931679137345 | erot = 4.52911647420422 | epot = -14.8769051807461 | etot = -5.62847191516839 +163000 ekin = 4.63965178838057 | erot = 4.65170333188857 | epot = -14.9198270356149 | etot = -5.6284719153458 +164000 ekin = 4.55406399624446 | erot = 4.78166301740476 | epot = -14.9641989292998 | etot = -5.62847191565063 +165000 ekin = 4.46213996067549 | erot = 4.9153027215904 | epot = -15.005914598208 | etot = -5.62847191594211 +166000 ekin = 4.36388109534935 | erot = 5.04805357548725 | epot = -15.0404065870436 | etot = -5.62847191620698 +167000 ekin = 4.25995046842471 | erot = 5.17511068522386 | epot = -15.0635330700719 | etot = -5.62847191642331 +168000 ekin = 4.15154354282127 | erot = 5.29182746832013 | epot = -15.0718429277141 | etot = -5.6284719165727 +169000 ekin = 4.04026084727452 | erot = 5.39411747728171 | epot = -15.0628502412115 | etot = -5.62847191665525 +170000 ekin = 3.92797723838266 | erot = 5.47890367159956 | epot = -15.0353528265949 | etot = -5.62847191661267 +171000 ekin = 3.81680551395721 | erot = 5.54460219961154 | epot = -14.9898796300193 | etot = -5.62847191645055 +172000 ekin = 3.70912194360746 | erot = 5.59119877272667 | epot = -14.9287926324946 | etot = -5.62847191616047 +173000 ekin = 3.60767008609825 | erot = 5.62020496675955 | epot = -14.8563469686151 | etot = -5.62847191575734 +174000 ekin = 3.51593123142515 | erot = 5.63484613588001 | epot = -14.7792492818543 | etot = -5.62847191454913 +175000 ekin = 3.43946966413688 | erot = 5.64148825118996 | epot = -14.7094298295795 | etot = -5.62847191425268 +176000 ekin = 3.38149964339828 | erot = 5.64304584979489 | epot = -14.6530174072199 | etot = -5.62847191402674 +177000 ekin = 3.34426304280142 | erot = 5.64075589500425 | epot = -14.613490851737 | etot = -5.62847191393132 +178000 ekin = 3.32907821317954 | erot = 5.63429171925213 | epot = -14.5918418466184 | etot = -5.62847191418678 +179000 ekin = 3.33553286829191 | erot = 5.62088708741392 | epot = -14.5848918700454 | etot = -5.62847191433961 +180000 ekin = 3.3633338427711 | erot = 5.59827011329087 | epot = -14.590075870681 | etot = -5.62847191461902 +181000 ekin = 3.41118322744577 | erot = 5.56369949232745 | epot = -14.6033546347466 | etot = -5.6284719149734 +182000 ekin = 3.47666657813831 | erot = 5.51442909119293 | epot = -14.6195675846739 | etot = -5.62847191534263 +183000 ekin = 3.55646627297049 | erot = 5.44847615754669 | epot = -14.6334143461245 | etot = -5.62847191560728 +184000 ekin = 3.64671110623847 | erot = 5.36528131962425 | epot = -14.6404643416894 | etot = -5.62847191582671 +185000 ekin = 3.7429424385421 | erot = 5.26596644090051 | epot = -14.637380795357 | etot = -5.62847191591437 +186000 ekin = 3.84064021177397 | erot = 5.15359326678864 | epot = -14.6227053944198 | etot = -5.62847191585718 +187000 ekin = 3.93563840595001 | erot = 5.03296537332374 | epot = -14.5970756949481 | etot = -5.62847191567436 +188000 ekin = 4.02444308409296 | erot = 4.91004205202559 | epot = -14.5629570515405 | etot = -5.62847191542198 +189000 ekin = 4.10437481570314 | erot = 4.79101157925938 | epot = -14.5238583101457 | etot = -5.62847191518321 +190000 ekin = 4.17348832620003 | erot = 4.68117061833053 | epot = -14.4831308595846 | etot = -5.62847191505407 +191000 ekin = 4.2302884539446 | erot = 4.5838619279884 | epot = -14.442622297024 | etot = -5.62847191509104 +192000 ekin = 4.2735805406068 | erot = 4.49984530057596 | epot = -14.4018977564812 | etot = -5.62847191529842 +193000 ekin = 4.24592911994321 | erot = 4.46741799187356 | epot = -14.341819022694 | etot = -5.62847191087726 +194000 ekin = 4.19994174151085 | erot = 4.47173701960621 | epot = -14.3001506793693 | etot = -5.62847191825224 +195000 ekin = 4.19981139522261 | erot = 4.40365513590485 | epot = -14.2319384423521 | etot = -5.62847191122465 +196000 ekin = 4.18831859750035 | erot = 4.328213784087 | epot = -14.1450042928984 | etot = -5.62847191131101 +197000 ekin = 4.16445522600586 | erot = 4.24686919663538 | epot = -14.0397963337859 | etot = -5.62847191114469 +198000 ekin = 4.1307492037306 | erot = 4.15919636754741 | epot = -13.9184174820272 | etot = -5.62847191074922 +199000 ekin = 4.09062074736305 | erot = 4.06700829110004 | epot = -13.7861009486946 | etot = -5.6284719102315 +200000 ekin = 4.04792338687347 | erot = 3.97356549445519 | epot = -13.6499607909737 | etot = -5.62847190964504 +201000 ekin = 4.00668244919937 | erot = 3.88277215509152 | epot = -13.5179265133942 | etot = -5.62847190910329 +202000 ekin = 3.97063392471906 | erot = 3.79828207702263 | epot = -13.3973879104142 | etot = -5.6284719086725 +203000 ekin = 3.94283665189579 | erot = 3.72290259923935 | epot = -13.2942111595221 | etot = -5.62847190838693 +204000 ekin = 3.92540743372375 | erot = 3.65835216262531 | epot = -13.2122315046004 | etot = -5.62847190825132 +205000 ekin = 3.91946432177547 | erot = 3.60562062221061 | epot = -13.1535568521759 | etot = -5.62847190818981 +206000 ekin = 3.92515912499702 | erot = 3.56510062726708 | epot = -13.1187316605198 | etot = -5.62847190825566 +207000 ekin = 3.94166066189883 | erot = 3.53643554885193 | epot = -13.106568119133 | etot = -5.62847190838225 +208000 ekin = 3.96741904659975 | erot = 3.51909285319074 | epot = -13.1149838083271 | etot = -5.62847190853662 +209000 ekin = 3.99456273873009 | erot = 3.50083315850435 | epot = -13.1238678065952 | etot = -5.62847190936073 +210000 ekin = 4.04796401860738 | erot = 3.49168954891013 | epot = -13.1681254815447 | etot = -5.62847191402719 +211000 ekin = 4.09773342716367 | erot = 3.49304812012984 | epot = -13.2192534546401 | etot = -5.62847190734662 +212000 ekin = 4.14205596974759 | erot = 3.50221111647932 | epot = -13.2727389936944 | etot = -5.62847190746751 +213000 ekin = 4.18461227969667 | erot = 3.51992604962506 | epot = -13.3330102373293 | etot = -5.62847190800754 +214000 ekin = 4.22291801221457 | erot = 3.54318058638054 | epot = -13.3945705067456 | etot = -5.62847190815054 +215000 ekin = 4.25639069944512 | erot = 3.57018634833026 | epot = -13.4550489560127 | etot = -5.62847190823736 +216000 ekin = 4.28517056131255 | erot = 3.59920416165437 | epot = -13.5128466312863 | etot = -5.62847190831941 +217000 ekin = 4.30951457891845 | erot = 3.6286263473057 | epot = -13.5666128346141 | etot = -5.62847190838996 +218000 ekin = 4.33022749098081 | erot = 3.65639118247548 | epot = -13.6150905819366 | etot = -5.62847190848033 +219000 ekin = 4.34822739189298 | erot = 3.68015661121616 | epot = -13.6568559116936 | etot = -5.62847190858443 +220000 ekin = 4.3643728025888 | erot = 3.69755509928487 | epot = -13.6903998105203 | etot = -5.62847190864662 +221000 ekin = 4.37954317243948 | erot = 3.7066097682417 | epot = -13.7146248493744 | etot = -5.6284719086932 +222000 ekin = 4.39451292717598 | erot = 3.70596363375132 | epot = -13.7289484695975 | etot = -5.62847190867022 +223000 ekin = 4.41008213189481 | erot = 3.69513355487105 | epot = -13.7336875953414 | etot = -5.62847190857551 +224000 ekin = 4.42678943726707 | erot = 3.67466536393115 | epot = -13.7299267097397 | etot = -5.6284719085415 +225000 ekin = 4.4446070170142 | erot = 3.64600909387524 | epot = -13.7190880192601 | etot = -5.62847190837067 +226000 ekin = 4.47380092383422 | erot = 3.58830814096065 | epot = -13.6905809780265 | etot = -5.6284719132316 +227000 ekin = 4.56056009805432 | erot = 3.47269306830543 | epot = -13.6617250773591 | etot = -5.62847191099938 +228000 ekin = 4.61083327531231 | erot = 3.40803816010519 | epot = -13.6473433475428 | etot = -5.62847191212525 +229000 ekin = 4.63150013168163 | erot = 3.35898149000111 | epot = -13.6189535337013 | etot = -5.62847191201853 +230000 ekin = 4.65431068144238 | erot = 3.31343017817962 | epot = -13.5962127716248 | etot = -5.62847191200278 +231000 ekin = 4.67934821405078 | erot = 3.27332737526791 | epot = -13.5811475014861 | etot = -5.62847191216744 +232000 ekin = 4.70592354946585 | erot = 3.23944506667347 | epot = -13.5738405284628 | etot = -5.62847191232351 +233000 ekin = 4.73271416122856 | erot = 3.21144788525789 | epot = -13.5726339590472 | etot = -5.62847191256077 +234000 ekin = 4.75943444985412 | erot = 3.19078729233751 | epot = -13.5786936545851 | etot = -5.62847191239346 +235000 ekin = 4.78642241818518 | erot = 3.18021193977121 | epot = -13.595106270404 | etot = -5.62847191244762 +236000 ekin = 4.81315037988696 | erot = 3.18017325335413 | epot = -13.6217955457091 | etot = -5.62847191246801 +237000 ekin = 4.83923297186064 | erot = 3.19145400454097 | epot = -13.6591588888941 | etot = -5.62847191249251 +238000 ekin = 4.86487585932329 | erot = 3.21481908801147 | epot = -13.7081668597499 | etot = -5.62847191241512 +239000 ekin = 4.89063931715455 | erot = 3.25114955282969 | epot = -13.7702607826994 | etot = -5.6284719127152 +240000 ekin = 4.91656145053025 | erot = 3.29901781219886 | epot = -13.8440511755073 | etot = -5.62847191277818 +241000 ekin = 4.94245255089761 | erot = 3.35699698382585 | epot = -13.9279214477277 | etot = -5.62847191300429 +242000 ekin = 4.9676738034646 | erot = 3.42365009426975 | epot = -14.0197958109359 | etot = -5.62847191320155 +243000 ekin = 5.00573446226822 | erot = 3.47030260467981 | epot = -14.104508979209 | etot = -5.62847191226097 +244000 ekin = 5.06987350322707 | erot = 3.50985787352213 | epot = -14.2082032933178 | etot = -5.62847191656865 +245000 ekin = 5.08405115957498 | erot = 3.57323736718823 | epot = -14.2857604930734 | etot = -5.62847196631014 +246000 ekin = 5.13867281569357 | erot = 3.53022410787181 | epot = -14.297368841906 | etot = -5.62847191834066 +247000 ekin = 5.24446071734615 | erot = 3.63707192640274 | epot = -14.5100045566521 | etot = -5.62847191290324 +248000 ekin = 5.23528120841445 | erot = 3.74023330974589 | epot = -14.6039864311697 | etot = -5.62847191300932 +249000 ekin = 5.21260078434817 | erot = 3.837297956608 | epot = -14.6783706538289 | etot = -5.62847191287273 +250000 ekin = 5.17839081249927 | erot = 3.92749000334494 | epot = -14.7343527284516 | etot = -5.62847191260741 +251000 ekin = 5.13586036333573 | erot = 4.01108345358421 | epot = -14.7754157290713 | etot = -5.62847191215138 +252000 ekin = 5.08918292106074 | erot = 4.09018694185419 | epot = -14.8078417745656 | etot = -5.62847191165069 +253000 ekin = 5.04264218495073 | erot = 4.16759058212955 | epot = -14.8387046782889 | etot = -5.62847191120863 +254000 ekin = 4.99116344077593 | erot = 4.24248912288695 | epot = -14.8621245493469 | etot = -5.62847198568401 +255000 ekin = 4.72637462796507 | erot = 4.24407837664817 | epot = -14.5989249325811 | etot = -5.62847192796782 +256000 ekin = 4.59834109997933 | erot = 4.36369782213481 | epot = -14.5905108365242 | etot = -5.62847191441005 +257000 ekin = 4.77089539877043 | erot = 4.60066315318934 | epot = -15.0000305290225 | etot = -5.62847197706276 +258000 ekin = 4.85704242988894 | erot = 4.66807324378547 | epot = -15.1535875814296 | etot = -5.62847190775515 +259000 ekin = 4.89901811471773 | erot = 4.72718635922983 | epot = -15.2546763808734 | etot = -5.62847190692585 +260000 ekin = 4.94107094738753 | erot = 4.79406863687931 | epot = -15.3636114914281 | etot = -5.62847190716125 +261000 ekin = 4.9824230907422 | erot = 4.86508628583352 | epot = -15.475981284638 | etot = -5.62847190806228 +262000 ekin = 5.01659840997744 | erot = 4.93871137850052 | epot = -15.5837816973808 | etot = -5.62847190890283 +263000 ekin = 5.03982661193641 | erot = 5.00983839413939 | epot = -15.6781369155853 | etot = -5.62847190950953 +264000 ekin = 5.0473269634892 | erot = 5.07389667600714 | epot = -15.7496955496047 | etot = -5.62847191010834 +265000 ekin = 5.03448807084051 | erot = 5.12688367714911 | epot = -15.7898436586299 | etot = -5.62847191064033 +266000 ekin = 4.99773438958486 | erot = 5.16480683533175 | epot = -15.791013135968 | etot = -5.62847191105136 +267000 ekin = 4.93508497405026 | erot = 5.18388050751387 | epot = -15.747437392869 | etot = -5.62847191130489 +268000 ekin = 4.84654531469559 | erot = 5.1806346855983 | epot = -15.6556519116799 | etot = -5.62847191138598 +269000 ekin = 4.73423214273252 | erot = 5.1519885973249 | epot = -15.5146926513497 | etot = -5.62847191129228 +270000 ekin = 4.60224202247072 | erot = 5.09540688817256 | epot = -15.3261208188833 | etot = -5.62847190824006 +271000 ekin = 4.45636876653434 | erot = 5.00923317388234 | epot = -15.0940738481856 | etot = -5.62847190776888 +272000 ekin = 4.30375505733966 | erot = 4.89315778303985 | epot = -14.8253847474784 | etot = -5.62847190709885 +273000 ekin = 4.15244061478458 | erot = 4.74862648122846 | epot = -14.5295390022765 | etot = -5.62847190626348 +274000 ekin = 4.01137482333106 | erot = 4.5789667245575 | epot = -14.2188134532047 | etot = -5.62847190531616 +275000 ekin = 3.87388872891049 | erot = 4.3895080579432 | epot = -13.8918687169693 | etot = -5.6284719301156 +276000 ekin = 3.70828148349361 | erot = 4.18975567949233 | epot = -13.5265090654534 | etot = -5.62847190246743 +277000 ekin = 3.74025187939912 | erot = 3.98894405209637 | epot = -13.3576678645567 | etot = -5.62847193306118 +278000 ekin = 3.74221760775116 | erot = 3.77038543691051 | epot = -13.1410749479052 | etot = -5.62847190324349 +279000 ekin = 3.75220115766653 | erot = 3.55790331813957 | epot = -12.9385763794507 | etot = -5.62847190364464 +280000 ekin = 3.77561814014657 | erot = 3.35781654491971 | epot = -12.7619065883777 | etot = -5.62847190331142 +281000 ekin = 3.81272927485115 | erot = 3.17409695195876 | epot = -12.6152981298196 | etot = -5.62847190300969 +282000 ekin = 3.86501988037386 | erot = 3.00952640154724 | epot = -12.503018184212 | etot = -5.62847190229088 +283000 ekin = 3.93628900407809 | erot = 2.8661316818177 | epot = -12.4308925881356 | etot = -5.62847190223979 +284000 ekin = 4.0270270305153 | erot = 2.74480306500081 | epot = -12.4003019979166 | etot = -5.62847190240049 +285000 ekin = 4.14139706641422 | erot = 2.64599110157996 | epot = -12.4158600691845 | etot = -5.62847190119033 +286000 ekin = 4.28525774919445 | erot = 2.56950762489452 | epot = -12.4832372763396 | etot = -5.62847190225059 +287000 ekin = 4.44987555796749 | erot = 2.51493810068656 | epot = -12.5932855609754 | etot = -5.62847190232132 +288000 ekin = 4.63520922265897 | erot = 2.48100112556068 | epot = -12.744682251566 | etot = -5.6284719033463 +289000 ekin = 4.83125797006575 | erot = 2.46527241540077 | epot = -12.9250022897052 | etot = -5.62847190423864 +290000 ekin = 5.02763799220291 | erot = 2.4654243568242 | epot = -13.1215342541163 | etot = -5.62847190508923 +291000 ekin = 5.21465468576449 | erot = 2.47913524145117 | epot = -13.3222618329834 | etot = -5.6284719057677 +292000 ekin = 5.38472348790597 | erot = 2.50416430329569 | epot = -13.5173596974435 | etot = -5.62847190624189 +293000 ekin = 5.5330248706311 | erot = 2.53823701976809 | epot = -13.6997337969643 | etot = -5.62847190656515 +294000 ekin = 5.65718701899536 | erot = 2.57877496353416 | epot = -13.864433889344 | etot = -5.6284719068145 +295000 ekin = 5.75652780496621 | erot = 2.62269919784431 | epot = -14.007698909843 | etot = -5.62847190703252 +296000 ekin = 5.83139499491419 | erot = 2.6665217122924 | epot = -14.1263886144181 | etot = -5.6284719072115 +297000 ekin = 5.88282356332146 | erot = 2.70675614330257 | epot = -14.2180516139381 | etot = -5.62847190731405 +298000 ekin = 5.91239748765179 | erot = 2.74048494300791 | epot = -14.2813543379722 | etot = -5.62847190731251 +299000 ekin = 5.92208198046436 | erot = 2.76585299301949 | epot = -14.3164068806928 | etot = -5.62847190720895 +300000 ekin = 5.91390942018729 | erot = 2.78233336188307 | epot = -14.324714689099 | etot = -5.6284719070286 +301000 ekin = 5.88962133511172 | erot = 2.79074353675468 | epot = -14.3088367786641 | etot = -5.62847190679768 +302000 ekin = 5.8504878142078 | erot = 2.79307875791172 | epot = -14.2720384786454 | etot = -5.6284719065259 +303000 ekin = 5.79743517876747 | erot = 2.79223225552008 | epot = -14.2181393405006 | etot = -5.62847190621301 +304000 ekin = 5.7312434076019 | erot = 2.79262915088754 | epot = -14.1523444641561 | etot = -5.62847190566669 +305000 ekin = 5.65258268469364 | erot = 2.79940899090737 | epot = -14.0804635809857 | etot = -5.62847190538469 +306000 ekin = 5.56254653522508 | erot = 2.81503734234927 | epot = -14.0060557827357 | etot = -5.62847190516136 +307000 ekin = 5.46251129680086 | erot = 2.84075892386076 | epot = -13.9317421256988 | etot = -5.62847190503716 +308000 ekin = 5.35391293499096 | erot = 2.87633235164342 | epot = -13.8587171916696 | etot = -5.62847190503525 +309000 ekin = 5.23805007410738 | erot = 2.91996940723619 | epot = -13.7864913863822 | etot = -5.6284719050386 +310000 ekin = 5.11613875821451 | erot = 2.96880482960497 | epot = -13.7134154931085 | etot = -5.62847190528902 +311000 ekin = 4.98925852658179 | erot = 3.01839769776313 | epot = -13.6361281298157 | etot = -5.62847190547077 +312000 ekin = 4.85867326621007 | erot = 3.06421411594136 | epot = -13.5513592877764 | etot = -5.62847190562498 +313000 ekin = 4.72585112666007 | erot = 3.1023659033067 | epot = -13.4566889356335 | etot = -5.62847190566677 +314000 ekin = 4.59293421044821 | erot = 3.13002199529812 | epot = -13.3514281113063 | etot = -5.62847190555992 +315000 ekin = 4.46270669970081 | erot = 3.14588950388386 | epot = -13.2370681089054 | etot = -5.62847190532072 +316000 ekin = 4.3384545703267 | erot = 3.15016989319031 | epot = -13.1170963685052 | etot = -5.62847190498817 +317000 ekin = 4.22370149065743 | erot = 3.14429402988067 | epot = -12.996467425148 | etot = -5.62847190460986 +318000 ekin = 4.12188681799284 | erot = 3.13056754979034 | epot = -12.8809262720121 | etot = -5.62847190422894 +319000 ekin = 4.03607214170579 | erot = 3.11184182788027 | epot = -12.77638587346 | etot = -5.62847190387392 +320000 ekin = 3.96873641007762 | erot = 3.09128048612704 | epot = -12.6884887997606 | etot = -5.62847190355594 +321000 ekin = 3.92167797368586 | erot = 3.07226107994919 | epot = -12.6224109569088 | etot = -5.62847190327372 +322000 ekin = 3.89600971422213 | erot = 3.05833648375385 | epot = -12.5828181010071 | etot = -5.62847190303107 +323000 ekin = 3.89216326552103 | erot = 3.05323078721206 | epot = -12.5738659555728 | etot = -5.62847190283971 +324000 ekin = 3.90971752721543 | erot = 3.06065920138556 | epot = -12.5988486316037 | etot = -5.62847190300271 +325000 ekin = 3.94474197768388 | erot = 3.08325557843867 | epot = -12.6564694593744 | etot = -5.62847190325185 +326000 ekin = 3.99225791213231 | erot = 3.1213166619738 | epot = -12.7420464778809 | etot = -5.62847190377475 +327000 ekin = 4.04715751820597 | erot = 3.17277573874842 | epot = -12.8484051615311 | etot = -5.6284719045767 +328000 ekin = 4.10306827951536 | erot = 3.23289809102827 | epot = -12.9644382761474 | etot = -5.6284719056038 +329000 ekin = 4.1529407779893 | erot = 3.29460254687961 | epot = -13.0760152315458 | etot = -5.62847190667689 +330000 ekin = 4.19046086380311 | erot = 3.34957314359943 | epot = -13.1685059149075 | etot = -5.628471907505 +331000 ekin = 4.21187936706255 | erot = 3.3898915326679 | epot = -13.2302428077012 | etot = -5.62847190797073 +332000 ekin = 4.21589857654889 | erot = 3.410750943744 | epot = -13.2551214281506 | etot = -5.62847190785773 +333000 ekin = 4.20485266001253 | erot = 3.4117439982385 | epot = -13.2450685654485 | etot = -5.62847190719748 +334000 ekin = 4.18435368277225 | erot = 3.39692225042827 | epot = -13.2097478393621 | etot = -5.62847190616153 +335000 ekin = 4.16205455862581 | erot = 3.37367623592429 | epot = -13.1642026995401 | etot = -5.62847190499001 +336000 ekin = 4.14609491421859 | erot = 3.3509330966453 | epot = -13.1254999147712 | etot = -5.62847190390733 +337000 ekin = 4.14364358932779 | erot = 3.33736964604109 | epot = -13.1094851384434 | etot = -5.62847190307457 +338000 ekin = 4.15982493124777 | erot = 3.33968220641345 | epot = -13.1279790403949 | etot = -5.62847190273368 +339000 ekin = 4.19714166717843 | erot = 3.36120406393393 | epot = -13.1868176337222 | etot = -5.62847190260982 +340000 ekin = 4.2551847438325 | erot = 3.4039445653371 | epot = -13.2876012119721 | etot = -5.62847190280253 +341000 ekin = 4.33079125362424 | erot = 3.46797257817826 | epot = -13.4272357350448 | etot = -5.62847190324226 +342000 ekin = 4.41854745260805 | erot = 3.55173943759857 | epot = -13.598758794057 | etot = -5.62847190385035 +343000 ekin = 4.51153864840457 | erot = 3.65250494550999 | epot = -13.7925154984656 | etot = -5.62847190455105 +344000 ekin = 4.60219231319681 | erot = 3.76671918648665 | epot = -13.997383404942 | etot = -5.62847190525855 +345000 ekin = 4.68312343521548 | erot = 3.89042211425568 | epot = -14.2020174553784 | etot = -5.62847190590722 +346000 ekin = 4.74786790541098 | erot = 4.01955036385073 | epot = -14.3958901757075 | etot = -5.6284719064458 +347000 ekin = 4.79150376887216 | erot = 4.1501952988555 | epot = -14.5701709745265 | etot = -5.62847190679885 +348000 ekin = 4.81117855586204 | erot = 4.27877359765812 | epot = -14.7184240605732 | etot = -5.62847190705307 +349000 ekin = 4.80564918859609 | erot = 4.4020566269382 | epot = -14.8361777227061 | etot = -5.62847190717178 +350000 ekin = 4.7754594532902 | erot = 4.51714564006845 | epot = -14.9210770005556 | etot = -5.62847190719693 +351000 ekin = 4.72262273321685 | erot = 4.62116010890004 | epot = -14.9722547493249 | etot = -5.62847190720796 +352000 ekin = 4.65007958813433 | erot = 4.71078593022506 | epot = -14.989337425643 | etot = -5.62847190728361 +353000 ekin = 4.56109157464307 | erot = 4.78180335585299 | epot = -14.9713668379626 | etot = -5.62847190746653 +354000 ekin = 4.45876151245249 | erot = 4.82895979648526 | epot = -14.9161932166645 | etot = -5.6284719077268 +355000 ekin = 4.34584612944072 | erot = 4.84663553109637 | epot = -14.8209535684655 | etot = -5.62847190792837 +356000 ekin = 4.22495470319457 | erot = 4.83038190909228 | epot = -14.68380852018 | etot = -5.62847190789319 +357000 ekin = 4.09903296593331 | erot = 4.77873075093692 | epot = -14.5062356243563 | etot = -5.6284719074861 +358000 ekin = 3.97178667554692 | erot = 4.69444561049185 | epot = -14.2947041927515 | etot = -5.62847190671276 +359000 ekin = 3.84767298928416 | erot = 4.58431182212931 | epot = -14.0604567171694 | etot = -5.62847190575592 +360000 ekin = 3.73136439807966 | erot = 4.45746613156864 | epot = -13.8173024344097 | etot = -5.62847190476144 +361000 ekin = 3.62758093165255 | erot = 4.32379064504548 | epot = -13.5798434807329 | etot = -5.62847190403486 +362000 ekin = 3.54294892306986 | erot = 4.19358097113779 | epot = -13.3650017978886 | etot = -5.6284719036809 +363000 ekin = 3.47837311692254 | erot = 4.07207692081703 | epot = -13.1789219413003 | etot = -5.62847190356078 +364000 ekin = 3.43225009807465 | erot = 3.96193194141269 | epot = -13.0226539430779 | etot = -5.62847190359055 +365000 ekin = 3.40198388465267 | erot = 3.86460642704947 | epot = -12.8950622153906 | etot = -5.62847190368841 +366000 ekin = 3.38451833854459 | erot = 3.78104622244357 | epot = -12.7940364647728 | etot = -5.62847190378467 +367000 ekin = 3.37682483160575 | erot = 3.7121800085712 | epot = -12.7174767440217 | etot = -5.6284719038448 +368000 ekin = 3.37625204141101 | erot = 3.65912147822589 | epot = -12.6638454234932 | etot = -5.62847190385628 +369000 ekin = 3.38074636729424 | erot = 3.62312680344321 | epot = -12.6323450745658 | etot = -5.62847190382834 +370000 ekin = 3.38894636701411 | erot = 3.60538856637043 | epot = -12.6228068372074 | etot = -5.62847190382282 +371000 ekin = 3.40011634062708 | erot = 3.60672333638067 | epot = -12.6353115807575 | etot = -5.62847190374974 +372000 ekin = 3.41430323565628 | erot = 3.62748920224198 | epot = -12.6702643415996 | etot = -5.62847190370131 +373000 ekin = 3.43217624798381 | erot = 3.66740997409027 | epot = -12.7280581256201 | etot = -5.62847190354598 +374000 ekin = 3.45538314688893 | erot = 3.72532070767081 | epot = -12.8091757581902 | etot = -5.62847190363042 +375000 ekin = 3.48458983106171 | erot = 3.79950576967025 | epot = -12.9125675044908 | etot = -5.62847190375884 +376000 ekin = 3.519946308663 | erot = 3.88772077542516 | epot = -13.0361389880165 | etot = -5.62847190392834 +377000 ekin = 3.56162263242343 | erot = 3.98718032088155 | epot = -13.1772748574015 | etot = -5.62847190409652 +378000 ekin = 3.6100922902232 | erot = 4.09470007582941 | epot = -13.3332642703601 | etot = -5.62847190430747 +379000 ekin = 3.66621939255748 | erot = 4.20668278517705 | epot = -13.5013740821801 | etot = -5.62847190444559 +380000 ekin = 3.73222313439189 | erot = 4.31893025307307 | epot = -13.6796252923471 | etot = -5.62847190488211 +381000 ekin = 3.80656943727892 | erot = 4.42661769096398 | epot = -13.8616590336969 | etot = -5.62847190545403 +382000 ekin = 3.88594558530565 | erot = 4.52459411507408 | epot = -14.0390116064667 | etot = -5.62847190608696 +383000 ekin = 3.96695090004012 | erot = 4.60747433896425 | epot = -14.2028971457321 | etot = -5.62847190672769 +384000 ekin = 4.0461964507197 | erot = 4.66967915258677 | epot = -14.3443475106066 | etot = -5.62847190730011 +385000 ekin = 4.12092029141552 | erot = 4.70599192063093 | epot = -14.4553841197197 | etot = -5.62847190767323 +386000 ekin = 4.18945537166368 | erot = 4.71237691680877 | epot = -14.5303041965821 | etot = -5.62847190810968 +387000 ekin = 4.24770733747877 | erot = 4.68531871642997 | epot = -14.5614979619664 | etot = -5.62847190805767 +388000 ekin = 4.29400518234331 | erot = 4.624330647637 | epot = -14.5468077376945 | etot = -5.62847190771423 +389000 ekin = 4.32973751036583 | erot = 4.53230747813147 | epot = -14.4905168956653 | etot = -5.62847190716798 +390000 ekin = 4.35696496433089 | erot = 4.41432356912958 | epot = -14.3997604400326 | etot = -5.62847190657214 +391000 ekin = 4.37768888460709 | erot = 4.27672754998431 | epot = -14.2828883405318 | etot = -5.62847190594035 +392000 ekin = 4.39398588700049 | erot = 4.12625191222807 | epot = -14.1487097046122 | etot = -5.6284719053836 +393000 ekin = 4.40738241117029 | erot = 3.96936593193603 | epot = -14.0052202479334 | etot = -5.62847190482706 +394000 ekin = 4.41937568154045 | erot = 3.81285278685682 | epot = -13.8607003730639 | etot = -5.62847190466665 +395000 ekin = 4.42988768162593 | erot = 3.66065946574567 | epot = -13.7190190519064 | etot = -5.62847190453479 +396000 ekin = 4.43847476587206 | erot = 3.5152560321435 | epot = -13.582202702411 | etot = -5.62847190439546 +397000 ekin = 4.44517728394754 | erot = 3.37891512777114 | epot = -13.4525643159392 | etot = -5.62847190422053 +398000 ekin = 4.45064950023435 | erot = 3.25392386318359 | epot = -13.3330452674182 | etot = -5.62847190400029 +399000 ekin = 4.45613851374602 | erot = 3.14269651881333 | epot = -13.2273069363619 | etot = -5.62847190380256 +400000 ekin = 4.46297608302819 | erot = 3.04745583065118 | epot = -13.1389038172284 | etot = -5.62847190354901 +401000 ekin = 4.47275545998799 | erot = 2.97053701411079 | epot = -13.0717643774621 | etot = -5.62847190336335 +402000 ekin = 4.4867233669823 | erot = 2.91396522580327 | epot = -13.0291604961298 | etot = -5.62847190334424 +403000 ekin = 4.50482841069757 | erot = 2.87870251809813 | epot = -13.0120028324148 | etot = -5.62847190361907 +404000 ekin = 4.52484325728014 | erot = 2.86379686214802 | epot = -13.0171120236836 | etot = -5.6284719042554 +405000 ekin = 4.54178669950829 | erot = 2.86535120568894 | epot = -13.035609810678 | etot = -5.62847190548074 +406000 ekin = 4.54812186974468 | erot = 2.87565623453592 | epot = -13.052250010881 | etot = -5.62847190660039 +407000 ekin = 4.53567765658788 | erot = 2.88781666333265 | epot = -13.0519662273462 | etot = -5.62847190742564 +408000 ekin = 4.49806839868194 | erot = 2.89717319274415 | epot = -13.0237134990795 | etot = -5.62847190765341 +409000 ekin = 4.4328904182026 | erot = 2.90293173428735 | epot = -12.9642940597694 | etot = -5.62847190727948 +410000 ekin = 4.34222243506053 | erot = 2.90784571762984 | epot = -12.8785400592398 | etot = -5.6284719065494 +411000 ekin = 4.23122328976019 | erot = 2.91632332330227 | epot = -12.7760185188611 | etot = -5.62847190579869 +412000 ekin = 4.10591302463055 | erot = 2.9323426322671 | epot = -12.6667275621366 | etot = -5.62847190523896 +413000 ekin = 3.97147909130296 | erot = 2.9582687533961 | epot = -12.5582197496086 | etot = -5.62847190490952 +414000 ekin = 3.83169645323166 | erot = 2.99487215443308 | epot = -12.4550405124112 | etot = -5.62847190474651 +415000 ekin = 3.68915556881038 | erot = 3.04191716157642 | epot = -12.3595446350554 | etot = -5.62847190466862 +416000 ekin = 3.54575553252049 | erot = 3.09878213618451 | epot = -12.2730095733204 | etot = -5.62847190461537 +417000 ekin = 3.40315271141066 | erot = 3.164842467978 | epot = -12.196467083944 | etot = -5.62847190455536 +418000 ekin = 3.26306253868106 | erot = 3.23960054560962 | epot = -12.1311349887671 | etot = -5.62847190447641 +419000 ekin = 3.12743539440816 | erot = 3.32265867818775 | epot = -12.0785659769723 | etot = -5.62847190437633 +420000 ekin = 2.99854685242666 | erot = 3.41362396353234 | epot = -12.0406427202186 | etot = -5.62847190425955 +421000 ekin = 2.87901712486664 | erot = 3.51197880386987 | epot = -12.0194678328765 | etot = -5.62847190413994 +422000 ekin = 2.77174596046411 | erot = 3.61690112211165 | epot = -12.0171189866207 | etot = -5.62847190404499 +423000 ekin = 2.67973794658802 | erot = 3.72700827493852 | epot = -12.035218125545 | etot = -5.62847190401841 +424000 ekin = 2.60579870922907 | erot = 3.84002717535674 | epot = -12.0742977887019 | etot = -5.62847190411612 +425000 ekin = 2.55208954521947 | erot = 3.95244167900237 | epot = -12.1330031286242 | etot = -5.62847190440239 +426000 ekin = 2.51954653039535 | erot = 4.05920212813651 | epot = -12.2072205634654 | etot = -5.62847190493355 +427000 ekin = 2.5072589388593 | erot = 4.15363681835807 | epot = -12.2893676629362 | etot = -5.62847190571882 +428000 ekin = 2.51210485170757 | erot = 4.22782399619353 | epot = -12.3684007545544 | etot = -5.62847190665333 +429000 ekin = 2.52911833228889 | erot = 4.27377369076429 | epot = -12.4313639305373 | etot = -5.62847190748416 +430000 ekin = 2.55284926696839 | erot = 4.28551618829766 | epot = -12.4668373631587 | etot = -5.62847190789266 +431000 ekin = 2.5792413941596 | erot = 4.26142412038931 | epot = -12.4691374222357 | etot = -5.62847190768682 +432000 ekin = 2.60692475462905 | erot = 4.20541068247442 | epot = -12.4408073440443 | etot = -5.62847190694087 +433000 ekin = 2.63712842978732 | erot = 4.12604912501915 | epot = -12.391649460746 | etot = -5.62847190593952 +434000 ekin = 2.67245542238064 | erot = 4.03405948921703 | epot = -12.3349868165901 | etot = -5.62847190499243 +435000 ekin = 2.71543854637315 | erot = 3.93961255971203 | epot = -12.2835230103731 | etot = -5.62847190428796 +436000 ekin = 2.7676099133887 | erot = 3.85063248523838 | epot = -12.2467143025076 | etot = -5.62847190388056 +437000 ekin = 2.82920515669222 | erot = 3.77223859651331 | epot = -12.229915656936 | etot = -5.62847190373046 +438000 ekin = 2.89929820056594 | erot = 3.70707509976307 | epot = -12.2348452041008 | etot = -5.62847190377184 +439000 ekin = 2.9760933415326 | erot = 3.65590372390477 | epot = -12.2604689693817 | etot = -5.6284719039443 +440000 ekin = 3.05720906610823 | erot = 3.61815200785468 | epot = -12.3038329781675 | etot = -5.62847190420454 +441000 ekin = 3.13989672826847 | erot = 3.59232302401357 | epot = -12.3606916568039 | etot = -5.62847190452184 +442000 ekin = 3.22119927516582 | erot = 3.57626892521649 | epot = -12.4259401052597 | etot = -5.62847190487744 +443000 ekin = 3.29807867299877 | erot = 3.56737972997483 | epot = -12.4939303082247 | etot = -5.62847190525111 +444000 ekin = 3.36753883941706 | erot = 3.56276348928583 | epot = -12.5587742343254 | etot = -5.6284719056225 +445000 ekin = 3.4267604657865 | erot = 3.5594202591977 | epot = -12.6146526309536 | etot = -5.62847190596943 +446000 ekin = 3.4732438364428 | erot = 3.55443462309391 | epot = -12.6561503658096 | etot = -5.6284719062729 +447000 ekin = 3.50497354373429 | erot = 3.54511419619686 | epot = -12.6785596464417 | etot = -5.62847190651056 +448000 ekin = 3.52056213080159 | erot = 3.52974100709658 | epot = -12.6787750444224 | etot = -5.62847190652427 +449000 ekin = 3.51939696587387 | erot = 3.50705904510086 | epot = -12.654927917584 | etot = -5.62847190660929 +450000 ekin = 3.5016453604961 | erot = 3.47565071064701 | epot = -12.6057679777469 | etot = -5.6284719066038 +451000 ekin = 3.46824790703459 | erot = 3.43472151201005 | epot = -12.5314413255503 | etot = -5.62847190650569 +452000 ekin = 3.42090312732073 | erot = 3.38414558727626 | epot = -12.4335206209132 | etot = -5.62847190631618 +453000 ekin = 3.36201791823597 | erot = 3.32449206043664 | epot = -12.314981884713 | etot = -5.62847190604043 +454000 ekin = 3.2946331605557 | erot = 3.2570173981732 | epot = -12.1801224644173 | etot = -5.62847190568836 +455000 ekin = 3.22233274893701 | erot = 3.18360703275134 | epot = -12.034411686962 | etot = -5.62847190527366 +456000 ekin = 3.14914248623648 | erot = 3.1066699219646 | epot = -11.8842843130161 | etot = -5.62847190481507 +457000 ekin = 3.07939737168114 | erot = 3.02894564057018 | epot = -11.7368149165949 | etot = -5.62847190434356 +458000 ekin = 3.01756413263389 | erot = 2.95322108561181 | epot = -11.5992571221015 | etot = -5.62847190385585 +459000 ekin = 2.96810632519469 | erot = 2.88249754734906 | epot = -11.4790757759526 | etot = -5.62847190340889 +460000 ekin = 2.93513888999174 | erot = 2.81955267519756 | epot = -11.3831634682281 | etot = -5.62847190303883 +461000 ekin = 2.92205746385285 | erot = 2.76669234906914 | epot = -11.3172217157053 | etot = -5.62847190278331 +462000 ekin = 2.93114290147914 | erot = 2.72556812594822 | epot = -11.2851829301037 | etot = -5.62847190267634 +463000 ekin = 2.96319319678514 | erot = 2.69703193760489 | epot = -11.2886970371302 | etot = -5.62847190274017 +464000 ekin = 3.01726238567802 | erot = 2.68105615129255 | epot = -11.3267904399496 | etot = -5.62847190297905 +465000 ekin = 3.09058398931814 | erot = 2.67674994758071 | epot = -11.3958058402727 | etot = -5.62847190337382 +466000 ekin = 3.17872270900337 | erot = 2.68248866699199 | epot = -11.4896832798798 | etot = -5.6284719038844 +467000 ekin = 3.27594114496388 | erot = 2.69614045584313 | epot = -11.6005535052654 | etot = -5.62847190445843 +468000 ekin = 3.37571282134116 | erot = 2.71534026238797 | epot = -11.7195249887722 | etot = -5.6284719050431 +469000 ekin = 3.47128178262872 | erot = 2.73774679761809 | epot = -11.8375004858403 | etot = -5.62847190559353 +470000 ekin = 3.55617737698809 | erot = 2.76123628660059 | epot = -11.9458855696663 | etot = -5.62847190607764 +471000 ekin = 3.62463309398908 | erot = 2.7840279000278 | epot = -12.0371329004895 | etot = -5.62847190647262 +472000 ekin = 3.6719055989109 | erot = 2.80477124777919 | epot = -12.1051487534503 | etot = -5.62847190676026 +473000 ekin = 3.69451868438929 | erot = 2.8226311614059 | epot = -12.1456217527189 | etot = -5.62847190692371 +474000 ekin = 3.69045746328685 | erot = 2.83737882568705 | epot = -12.1563081959231 | etot = -5.62847190694923 +475000 ekin = 3.6593211634728 | erot = 2.84946541727549 | epot = -12.137258487577 | etot = -5.62847190682866 +476000 ekin = 3.60242486134417 | erot = 2.86004016499793 | epot = -12.0909369329056 | etot = -5.6284719065635 +477000 ekin = 3.52282746235149 | erot = 2.87088465737282 | epot = -12.0221840258896 | etot = -5.6284719061653 +478000 ekin = 3.42525452624621 | erot = 2.88424967272427 | epot = -11.9379761046398 | etot = -5.62847190566935 +479000 ekin = 3.31588349733366 | erot = 2.90254646899046 | epot = -11.8469018714438 | etot = -5.6284719051197 +480000 ekin = 3.20192949240033 | erot = 2.92801081394181 | epot = -11.7584122109241 | etot = -5.62847190458198 +481000 ekin = 3.09102106834982 | erot = 2.96227510044524 | epot = -11.6817680729323 | etot = -5.62847190413723 +482000 ekin = 2.99039932395874 | erot = 3.00590839373353 | epot = -11.6247796215598 | etot = -5.62847190386749 +483000 ekin = 2.90605693339778 | erot = 3.057998029687 | epot = -11.5925268669243 | etot = -5.62847190383955 +484000 ekin = 2.84200171520451 | erot = 3.11586840868176 | epot = -11.5863420279687 | etot = -5.62847190408239 +485000 ekin = 2.81072036470337 | erot = 3.03665546450253 | epot = -11.4758477217461 | etot = -5.62847189254017 +486000 ekin = 2.99172671803144 | erot = 2.8902858860562 | epot = -11.5104845148187 | etot = -5.6284719107311 +487000 ekin = 3.04661020878249 | erot = 2.8951625715582 | epot = -11.570244685978 | etot = -5.62847190563732 +488000 ekin = 3.02813445458055 | erot = 2.91755814176744 | epot = -11.5741645018864 | etot = -5.62847190553838 +489000 ekin = 3.02918173187053 | erot = 2.94703274344757 | epot = -11.6046863809234 | etot = -5.62847190560528 +490000 ekin = 3.04920929974131 | erot = 2.98299921442212 | epot = -11.6606804199871 | etot = -5.62847190582362 +491000 ekin = 3.08564623422607 | erot = 3.02458607706386 | epot = -11.738704217412 | etot = -5.6284719061221 +492000 ekin = 3.1342665021678 | erot = 3.07113014043047 | epot = -11.8338685490392 | etot = -5.62847190644092 +493000 ekin = 3.19024782358984 | erot = 3.1224673638186 | epot = -11.9411870940572 | etot = -5.62847190664872 +494000 ekin = 3.24418110409375 | erot = 3.17757093534113 | epot = -12.0502240479546 | etot = -5.62847200851974 +495000 ekin = 3.12930691892923 | erot = 3.12025770016925 | epot = -11.8780365339305 | etot = -5.62847191483198 +496000 ekin = 3.38154400840661 | erot = 3.12702216687179 | epot = -12.1370381394914 | etot = -5.62847196421296 +497000 ekin = 3.53796334308702 | erot = 3.21345240190075 | epot = -12.3798876662285 | etot = -5.62847192124069 +498000 ekin = 3.54725242248558 | erot = 3.31274815699891 | epot = -12.4884725007429 | etot = -5.62847192125837 +499000 ekin = 3.54686752395165 | erot = 3.42936350676291 | epot = -12.6047029520642 | etot = -5.62847192134968 +500000 ekin = 3.53611629145284 | erot = 3.56214471853519 | epot = -12.7267329315047 | etot = -5.62847192151662 +501000 ekin = 3.51474019583872 | erot = 3.70831240067005 | epot = -12.8515245182709 | etot = -5.62847192176214 +502000 ekin = 3.48291543615718 | erot = 3.8635159786248 | epot = -12.9749033367771 | etot = -5.62847192199511 +503000 ekin = 3.44167367982098 | erot = 4.02200657199432 | epot = -13.0921521741673 | etot = -5.62847192235205 +504000 ekin = 3.39166561935164 | erot = 4.17733332046514 | epot = -13.1974708625621 | etot = -5.62847192274537 +505000 ekin = 3.33344269447494 | erot = 4.32266370131248 | epot = -13.2845783189239 | etot = -5.62847192313651 +506000 ekin = 3.26726906275998 | erot = 4.45157764167683 | epot = -13.3473186278406 | etot = -5.62847192340378 +507000 ekin = 3.19388361646075 | erot = 4.55898983233121 | epot = -13.3813453722816 | etot = -5.62847192348966 +508000 ekin = 3.11462724045838 | erot = 4.64207406475665 | epot = -13.385173228554 | etot = -5.62847192333901 +509000 ekin = 3.03154551887422 | erot = 4.70083202647248 | epot = -13.360849468307 | etot = -5.6284719229603 +510000 ekin = 2.94513058609306 | erot = 4.73730594225058 | epot = -13.3109084508342 | etot = -5.62847192249056 +511000 ekin = 2.85640718492639 | erot = 4.75516581384965 | epot = -13.2400449207019 | etot = -5.62847192192582 +512000 ekin = 2.76854482523754 | erot = 4.75962991524841 | epot = -13.1566466618552 | etot = -5.62847192136923 +513000 ekin = 2.68465921482265 | erot = 4.75599513194798 | epot = -13.0691262676736 | etot = -5.62847192090298 +514000 ekin = 2.60745568313821 | erot = 4.74870168659019 | epot = -12.984629290316 | etot = -5.62847192058764 +515000 ekin = 2.53899080264135 | erot = 4.74082869236398 | epot = -12.9082914154155 | etot = -5.62847192041015 +516000 ekin = 2.48057862897191 | erot = 4.73416754059327 | epot = -12.8432180899264 | etot = -5.62847192036126 +517000 ekin = 2.43281299021006 | erot = 4.72933651066864 | epot = -12.7906214212866 | etot = -5.62847192040792 +518000 ekin = 2.39567246201647 | erot = 4.72611868187727 | epot = -12.7502630644033 | etot = -5.62847192050952 +519000 ekin = 2.36868008078425 | erot = 4.72386163450201 | epot = -12.7210136359116 | etot = -5.62847192062535 +520000 ekin = 2.351090680328 | erot = 4.72186744267955 | epot = -12.7014300437272 | etot = -5.62847192071969 +521000 ekin = 2.34207426125026 | erot = 4.71970227690684 | epot = -12.6902484589283 | etot = -5.62847192077116 +522000 ekin = 2.34085858397537 | erot = 4.71735113717328 | epot = -12.6866816419269 | etot = -5.62847192077827 +523000 ekin = 2.34541603966011 | erot = 4.65571671246147 | epot = -12.6296046826087 | etot = -5.62847193048713 +524000 ekin = 2.39460269545043 | erot = 4.54409239654082 | epot = -12.5671670122753 | etot = -5.62847192028407 +525000 ekin = 2.51755565356127 | erot = 4.49060445310787 | epot = -12.6366320323991 | etot = -5.62847192572995 +526000 ekin = 2.63891940342127 | erot = 4.49670026119053 | epot = -12.7640916024026 | etot = -5.62847193779077 +527000 ekin = 2.68130557076811 | erot = 4.5050333736858 | epot = -12.8148108745534 | etot = -5.62847193009947 +528000 ekin = 2.71450795008385 | erot = 4.51098798623258 | epot = -12.8539678665158 | etot = -5.62847193019934 +529000 ekin = 2.74727192391268 | erot = 4.51402301137498 | epot = -12.889766865557 | etot = -5.62847193026936 +530000 ekin = 2.77952118310714 | erot = 4.51256666248204 | epot = -12.9205597758847 | etot = -5.62847193029555 +531000 ekin = 2.81130699774894 | erot = 4.50555264763214 | epot = -12.9453315756554 | etot = -5.62847193027431 +532000 ekin = 2.84274553222903 | erot = 4.49253106977664 | epot = -12.9637485322199 | etot = -5.62847193021427 +533000 ekin = 2.87393313764405 | erot = 4.47361780231794 | epot = -12.9760228700973 | etot = -5.62847193013535 +534000 ekin = 2.90486933801811 | erot = 4.4492884461532 | epot = -12.9826297142323 | etot = -5.62847193006102 +535000 ekin = 2.9354151985895 | erot = 4.42010482065 | epot = -12.9839919492465 | etot = -5.62847193000696 +536000 ekin = 2.96529830141012 | erot = 4.38649798396423 | epot = -12.980268215352 | etot = -5.62847192997765 +537000 ekin = 2.99415467144036 | erot = 4.34867665838155 | epot = -12.9713032597798 | etot = -5.62847192995786 +538000 ekin = 3.02158801642316 | erot = 4.30669342612465 | epot = -12.9567533725053 | etot = -5.62847192995749 +539000 ekin = 3.04722844366539 | erot = 4.26048951908749 | epot = -12.9361898927062 | etot = -5.62847192995329 +540000 ekin = 3.07077963637244 | erot = 4.21000980483243 | epot = -12.9092613711412 | etot = -5.62847192993634 +541000 ekin = 3.09204730610561 | erot = 4.15535061590596 | epot = -12.8758698519132 | etot = -5.62847192990163 +542000 ekin = 3.11094831327871 | erot = 4.0968267184393 | epot = -12.8362469615667 | etot = -5.62847192984872 +543000 ekin = 3.12750284877782 | erot = 4.0349938313643 | epot = -12.7909686099225 | etot = -5.62847192978037 +544000 ekin = 3.14181233913617 | erot = 3.97062692625898 | epot = -12.7409111951006 | etot = -5.62847192970544 +545000 ekin = 3.15402369274461 | erot = 3.90462208421789 | epot = -12.6871177065949 | etot = -5.62847192963236 +546000 ekin = 3.16427777374247 | erot = 3.83809465732085 | epot = -12.6308443606275 | etot = -5.62847192956418 +547000 ekin = 3.17263245312541 | erot = 3.77248542241658 | epot = -12.5735898050789 | etot = -5.62847192953695 +548000 ekin = 3.1790511412543 | erot = 3.70842416479202 | epot = -12.5159472355905 | etot = -5.62847192954419 +549000 ekin = 3.18335924850198 | erot = 3.64619443426463 | epot = -12.4580256123109 | etot = -5.62847192954424 +550000 ekin = 3.18506506657657 | erot = 3.58603484431588 | epot = -12.3995718405506 | etot = -5.62847192965811 +551000 ekin = 3.18354118863699 | erot = 3.52751972617015 | epot = -12.339532844604 | etot = -5.62847192979682 +552000 ekin = 3.17814056097155 | erot = 3.46973317231156 | epot = -12.2763456632213 | etot = -5.62847192993822 +553000 ekin = 3.16816249044583 | erot = 3.41187716295382 | epot = -12.208511583449 | etot = -5.62847193004933 +554000 ekin = 3.1529746405247 | erot = 3.35363386894367 | epot = -12.1350804395611 | etot = -5.62847193009276 +555000 ekin = 3.13218065537644 | erot = 3.2955493159329 | epot = -12.0562019013434 | etot = -5.6284719300341 +556000 ekin = 3.10581995737785 | erot = 3.23932890456271 | epot = -11.9736207917914 | etot = -5.62847192985081 +557000 ekin = 3.07457883891359 | erot = 3.18795403309369 | epot = -11.8910048015426 | etot = -5.62847192953529 +558000 ekin = 3.03998262646176 | erot = 3.14553707337718 | epot = -11.8139916289527 | etot = -5.62847192911379 +559000 ekin = 3.0045037897678 | erot = 3.11693712838727 | epot = -11.749912846741 | etot = -5.62847192858597 +560000 ekin = 2.97145203613503 | erot = 3.1075818198801 | epot = -11.7075057840427 | etot = -5.62847192802759 +561000 ekin = 2.94451934091812 | erot = 3.12267269755829 | epot = -11.6956639660457 | etot = -5.62847192756929 +562000 ekin = 2.92714140946132 | erot = 3.16633554924112 | epot = -11.7219488859557 | etot = -5.62847192725328 +563000 ekin = 2.92206147613056 | erot = 3.24077054355409 | epot = -11.7913039468894 | etot = -5.6284719272047 +564000 ekin = 2.93031627640334 | erot = 3.34563410956691 | epot = -11.9044223134757 | etot = -5.62847192750548 +565000 ekin = 2.95068712275629 | erot = 3.47751232963896 | epot = -12.0566713805547 | etot = -5.62847192815944 +566000 ekin = 2.97962685503355 | erot = 3.62985521357708 | epot = -12.2379539977413 | etot = -5.62847192913063 +567000 ekin = 3.0117159355677 | erot = 3.7932447734004 | epot = -12.433432639289 | etot = -5.62847193032094 +568000 ekin = 3.04054477428489 | erot = 3.95610049176935 | epot = -12.6251171976474 | etot = -5.62847193159311 +569000 ekin = 3.05981811060729 | erot = 4.10576505740202 | epot = -12.7940551007975 | etot = -5.62847193278818 +570000 ekin = 3.06446758280182 | erot = 4.2298722071793 | epot = -12.9228117237277 | etot = -5.62847193374654 +571000 ekin = 3.05159191024699 | erot = 4.31782950116782 | epot = -12.997893345746 | etot = -5.62847193433116 +572000 ekin = 3.02108996824198 | erot = 4.36217384053392 | epot = -13.0117357432293 | etot = -5.62847193445341 +573000 ekin = 2.97589592632213 | erot = 4.35953364459578 | epot = -12.9639015050098 | etot = -5.62847193409191 +574000 ekin = 2.92177260934326 | erot = 4.31098813660637 | epot = -12.8612326792533 | etot = -5.62847193330371 +575000 ekin = 2.86675845133009 | erot = 4.22206447616752 | epot = -12.7172948575409 | etot = -5.62847193004325 +576000 ekin = 2.82238695031475 | erot = 4.11002108712494 | epot = -12.560879966962 | etot = -5.62847192952236 +577000 ekin = 2.79586021275311 | erot = 3.98405314245172 | epot = -12.4083852842971 | etot = -5.62847192909222 +578000 ekin = 2.79062678636397 | erot = 3.84816173910418 | epot = -12.2672604543212 | etot = -5.62847192885309 +579000 ekin = 2.80727876752649 | erot = 3.70630768407174 | epot = -12.1420583804352 | etot = -5.62847192883696 +580000 ekin = 2.84308800272595 | erot = 3.56147502231061 | epot = -12.0330349543403 | etot = -5.62847192930378 +581000 ekin = 2.89275945157798 | erot = 3.41677708044794 | epot = -11.9380084614041 | etot = -5.62847192937814 +582000 ekin = 2.94948274088248 | erot = 3.27852635636522 | epot = -11.8564810266952 | etot = -5.62847192944751 +583000 ekin = 3.00600312771789 | erot = 3.15339507871819 | epot = -11.7878701358669 | etot = -5.62847192943084 +584000 ekin = 3.05615870295294 | erot = 3.04800743036932 | epot = -11.7326380626285 | etot = -5.62847192930623 +585000 ekin = 3.09596263902806 | erot = 2.96828908155645 | epot = -11.6927236496809 | etot = -5.62847192909636 +586000 ekin = 3.12407298195256 | erot = 2.91878541591358 | epot = -11.6713303266982 | etot = -5.62847192883209 +587000 ekin = 3.1417461421833 | erot = 2.90225430094311 | epot = -11.672472371669 | etot = -5.62847192854258 +588000 ekin = 3.15240031620553 | erot = 2.91960613642982 | epot = -11.7004783809018 | etot = -5.62847192826648 +589000 ekin = 3.16081808255434 | erot = 2.97006448172946 | epot = -11.7593544923294 | etot = -5.62847192804564 +590000 ekin = 3.17204827383965 | erot = 3.05134069925084 | epot = -11.8518609010118 | etot = -5.6284719279213 +591000 ekin = 3.19150299837461 | erot = 3.16015018729065 | epot = -11.9801251136635 | etot = -5.62847192799819 +592000 ekin = 3.22264872300333 | erot = 3.29204057512014 | epot = -12.1431612264465 | etot = -5.62847192832309 +593000 ekin = 3.26585695460439 | erot = 3.44092346933461 | epot = -12.3352523528035 | etot = -5.62847192886452 +594000 ekin = 3.31918005191763 | erot = 3.59965335596714 | epot = -12.5473053374549 | etot = -5.62847192957014 +595000 ekin = 3.37897127078336 | erot = 3.76045843937389 | epot = -12.7679016404524 | etot = -5.62847193029511 +596000 ekin = 3.4382406857396 | erot = 3.91359738321914 | epot = -12.980310001589 | etot = -5.62847193263027 +597000 ekin = 3.48744876793451 | erot = 4.0478243785771 | epot = -13.1637450797755 | etot = -5.62847193326394 +598000 ekin = 3.52187002165693 | erot = 4.15698580423063 | epot = -13.3073277595056 | etot = -5.62847193361804 +599000 ekin = 3.53831455068156 | erot = 4.23767846708786 | epot = -13.4044649514591 | etot = -5.6284719336897 +600000 ekin = 3.53510970426307 | erot = 4.28920847102939 | epot = -13.4527901088142 | etot = -5.62847193352171 +601000 ekin = 3.51191041814396 | erot = 4.31320178192835 | epot = -13.453584133256 | etot = -5.62847193318372 +602000 ekin = 3.46937521143132 | erot = 4.3129515273753 | epot = -13.410798671557 | etot = -5.6284719327504 +603000 ekin = 3.40882221238478 | erot = 4.29270411926118 | epot = -13.3299982639291 | etot = -5.62847193228318 +604000 ekin = 3.33194570979922 | erot = 4.2570524586158 | epot = -13.2174701002375 | etot = -5.62847193182252 +605000 ekin = 3.2406264378616 | erot = 4.21052248035532 | epot = -13.0796208496054 | etot = -5.62847193138844 +606000 ekin = 3.13683319325246 | erot = 4.15735875793748 | epot = -12.9226638821749 | etot = -5.62847193098499 +607000 ekin = 3.02259481110418 | erot = 4.1014670377034 | epot = -12.7525337794138 | etot = -5.62847193060621 +608000 ekin = 2.90001652262392 | erot = 4.04645475154674 | epot = -12.5749432044128 | etot = -5.62847193024212 +609000 ekin = 2.77131728811454 | erot = 3.99571460779313 | epot = -12.3955038257901 | etot = -5.62847192988241 +610000 ekin = 2.63886938894673 | erot = 3.95250622989986 | epot = -12.219847548367 | etot = -5.62847192952046 +611000 ekin = 2.50524882255296 | erot = 3.92003293777274 | epot = -12.0537536891925 | etot = -5.6284719288668 +612000 ekin = 2.37382087286659 | erot = 3.9021886985327 | epot = -11.9044814999374 | etot = -5.62847192853806 +613000 ekin = 2.24769613368194 | erot = 3.9018678874881 | epot = -11.7780359493991 | etot = -5.62847192822908 +614000 ekin = 2.12975142867636 | erot = 3.92103062113487 | epot = -11.6792539777934 | etot = -5.62847192798222 +615000 ekin = 2.02283676467958 | erot = 3.96080056826795 | epot = -11.61210926078 | etot = -5.62847192783249 +616000 ekin = 1.92967019046992 | erot = 4.02099162181975 | epot = -11.5791337401025 | etot = -5.62847192781281 +617000 ekin = 1.85273791860752 | erot = 4.09974474402214 | epot = -11.5809545905817 | etot = -5.62847192795206 +618000 ekin = 1.794202962929 | erot = 4.1932270362042 | epot = -11.615901927397 | etot = -5.62847192826377 +619000 ekin = 1.75583197424594 | erot = 4.29552606645212 | epot = -11.6798299694312 | etot = -5.62847192873316 +620000 ekin = 1.73895870093018 | erot = 4.39891672374147 | epot = -11.7663473539779 | etot = -5.62847192930629 +621000 ekin = 1.7444983470959 | erot = 4.49462250667638 | epot = -11.867592783664 | etot = -5.62847192989172 +622000 ekin = 1.7730087572002 | erot = 4.57403518097385 | epot = -11.9755158685574 | etot = -5.62847193038335 +623000 ekin = 1.82476626658183 | erot = 4.63011744405485 | epot = -12.0833556413331 | etot = -5.62847193069639 +624000 ekin = 1.89980556087252 | erot = 4.65854151408734 | epot = -12.1868190057596 | etot = -5.62847193079971 +625000 ekin = 1.99788930997527 | erot = 4.65817060180771 | epot = -12.284531842505 | etot = -5.62847193072199 +626000 ekin = 2.11841938996492 | erot = 4.63077870107517 | epot = -12.3776700215701 | etot = -5.62847193053003 +627000 ekin = 2.26034340487478 | erot = 4.58024268413209 | epot = -12.4690580193001 | etot = -5.62847193029324 +628000 ekin = 2.42211143968505 | erot = 4.51161612070374 | epot = -12.5621994904549 | etot = -5.62847193006612 +629000 ekin = 2.60047669397099 | erot = 4.43316974525301 | epot = -12.6621183686296 | etot = -5.62847192940563 +630000 ekin = 2.75035748976938 | erot = 4.3100390575377 | epot = -12.6888685130155 | etot = -5.62847196570841 +631000 ekin = 2.81471524115763 | erot = 4.11774535995794 | epot = -12.5609325368805 | etot = -5.62847193576491 +632000 ekin = 2.95867552203419 | erot = 4.07926707228417 | epot = -12.6664145271904 | etot = -5.628471932872 +633000 ekin = 3.21010693586428 | erot = 4.2058132684618 | epot = -13.0443921664052 | etot = -5.62847196207909 +634000 ekin = 3.41641131483616 | erot = 4.25928215940961 | epot = -13.3041654106185 | etot = -5.62847193637274 +635000 ekin = 3.57385274060691 | erot = 4.24018711613006 | epot = -13.44251179388 | etot = -5.62847193714308 +636000 ekin = 3.71894531180235 | erot = 4.21896102715994 | epot = -13.5663782769414 | etot = -5.62847193797916 +637000 ekin = 3.84555962838986 | erot = 4.1900953900669 | epot = -13.6641269571315 | etot = -5.62847193867471 +638000 ekin = 3.94874232718941 | erot = 4.14881281942018 | epot = -13.7260270856532 | etot = -5.62847193904357 +639000 ekin = 4.02564653200494 | erot = 4.09271382137468 | epot = -13.7468322923892 | etot = -5.62847193900963 +640000 ekin = 4.07582551370951 | erot = 4.02260436138313 | epot = -13.7269018137147 | etot = -5.62847193862206 +641000 ekin = 4.10019063770968 | erot = 3.9420341958717 | epot = -13.6706967720501 | etot = -5.62847193846869 +642000 ekin = 4.09923586001873 | erot = 3.85569636532128 | epot = -13.5834041632297 | etot = -5.62847193788973 +643000 ekin = 4.07616079987132 | erot = 3.76850329654985 | epot = -13.4731360337866 | etot = -5.62847193736548 +644000 ekin = 4.03483546313061 | erot = 3.68428538432172 | epot = -13.3475927844035 | etot = -5.62847193695118 +645000 ekin = 3.97939693540902 | erot = 3.60521279265152 | epot = -13.2130816646903 | etot = -5.62847193662975 +646000 ekin = 3.91424157399056 | erot = 3.53197746531507 | epot = -13.0746909756527 | etot = -5.62847193634712 +647000 ekin = 3.84412108358683 | erot = 3.46430751188328 | epot = -12.9369005316585 | etot = -5.62847193618836 +648000 ekin = 3.77442093453599 | erot = 3.40030625109366 | epot = -12.8031991215005 | etot = -5.62847193587081 +649000 ekin = 3.71064844405663 | erot = 3.33902116868532 | epot = -12.6781415482909 | etot = -5.62847193554899 +650000 ekin = 3.65777288964813 | erot = 3.28036981765667 | epot = -12.5666146425814 | etot = -5.62847193527658 +651000 ekin = 3.61962254754419 | erot = 3.22458240436025 | epot = -12.4726768870043 | etot = -5.6284719350999 +652000 ekin = 3.59838866982073 | erot = 3.17201593042627 | epot = -12.3988765352844 | etot = -5.62847193503738 +653000 ekin = 3.59447660059077 | erot = 3.12302902484626 | epot = -12.3459775605094 | etot = -5.62847193507238 +654000 ekin = 3.60674141919119 | erot = 3.07797678365128 | epot = -12.3131901380073 | etot = -5.62847193516482 +655000 ekin = 3.6329884130958 | erot = 3.03728497071295 | epot = -12.2987453190845 | etot = -5.62847193527574 +656000 ekin = 3.67052655524344 | erot = 3.00147990290593 | epot = -12.3004783935418 | etot = -5.62847193539242 +657000 ekin = 3.71734630696999 | erot = 2.97084073542309 | epot = -12.3166589777923 | etot = -5.6284719353992 +658000 ekin = 3.75778663136606 | erot = 2.94872940841724 | epot = -12.3349879985774 | etot = -5.62847195879406 +659000 ekin = 3.70128994133686 | erot = 2.99267200660902 | epot = -12.322433883679 | etot = -5.62847193573312 +660000 ekin = 3.77980484666389 | erot = 3.05081678588696 | epot = -12.459093596632 | etot = -5.62847196408119 +661000 ekin = 3.87674047113916 | erot = 3.02043722437581 | epot = -12.5256496408831 | etot = -5.62847194536809 +662000 ekin = 3.96189665293746 | erot = 2.9729451065493 | epot = -12.5633137057978 | etot = -5.62847194631105 +663000 ekin = 4.03233992104381 | erot = 2.90724728968081 | epot = -12.5680591570602 | etot = -5.62847194633553 +664000 ekin = 4.08703350769439 | erot = 2.82371074134662 | epot = -12.5392161948574 | etot = -5.62847194581638 +665000 ekin = 4.13016908264132 | erot = 2.72591755779726 | epot = -12.4845585854975 | etot = -5.62847194505895 +666000 ekin = 4.1648576368289 | erot = 2.62158318082323 | epot = -12.414912761733 | etot = -5.62847194408083 +667000 ekin = 4.19388444222523 | erot = 2.52048046577159 | epot = -12.3428368513194 | etot = -5.62847194332254 +668000 ekin = 4.21970111352808 | erot = 2.43117566558869 | epot = -12.2793487218878 | etot = -5.62847194277106 +669000 ekin = 4.24419480049408 | erot = 2.35970998773563 | epot = -12.2323767306416 | etot = -5.62847194241189 +670000 ekin = 4.26650932826211 | erot = 2.31009212997052 | epot = -12.2050734005156 | etot = -5.62847194228301 +671000 ekin = 4.28028750565683 | erot = 2.28394068968216 | epot = -12.1927001375696 | etot = -5.62847194223062 +672000 ekin = 4.28604953799413 | erot = 2.28087700961919 | epot = -12.195398489808 | etot = -5.62847194219469 +673000 ekin = 4.28538320965501 | erot = 2.29981058129386 | epot = -12.2136657330995 | etot = -5.62847194215067 +674000 ekin = 4.28032637869879 | erot = 2.33931520008498 | epot = -12.2481135208938 | etot = -5.62847194211004 +675000 ekin = 4.27310613126655 | erot = 2.39770546347679 | epot = -12.299283536864 | etot = -5.62847194212067 +676000 ekin = 4.26563141826313 | erot = 2.47283047868407 | epot = -12.3669338392281 | etot = -5.62847194228089 +677000 ekin = 4.25873601006311 | erot = 2.56159475148419 | epot = -12.4488027041865 | etot = -5.62847194263915 +678000 ekin = 4.25154383389769 | erot = 2.65951246674432 | epot = -12.5395282438879 | etot = -5.62847194324589 +679000 ekin = 4.24120573445568 | erot = 2.76057514762954 | epot = -12.630252826131 | etot = -5.62847194404578 +680000 ekin = 4.2232005116225 | erot = 2.85770689117101 | epot = -12.7093793476694 | etot = -5.62847194487586 +681000 ekin = 4.19242845434314 | erot = 2.94400272560173 | epot = -12.7649031254502 | etot = -5.62847194550537 +682000 ekin = 4.14477706321235 | erot = 3.01435956400889 | epot = -12.7876085729734 | etot = -5.62847194575211 +683000 ekin = 4.07850194563539 | erot = 3.06669689322157 | epot = -12.7736707844239 | etot = -5.62847194556698 +684000 ekin = 3.98766788563961 | erot = 3.0906277066639 | epot = -12.7067675426958 | etot = -5.62847195039226 +685000 ekin = 3.87609976013985 | erot = 3.07213118871214 | epot = -12.5767028925343 | etot = -5.62847194368236 +686000 ekin = 3.78865422776275 | erot = 3.05379982547376 | epot = -12.4709259955926 | etot = -5.62847194235608 +687000 ekin = 3.72885638105159 | erot = 3.05128310414022 | epot = -12.4086114324289 | etot = -5.62847194723706 +688000 ekin = 3.65488085441971 | erot = 3.04382149778312 | epot = -12.327174298549 | etot = -5.62847194634615 +689000 ekin = 3.57606770123459 | erot = 3.0383425251152 | epot = -12.2428821719897 | etot = -5.6284719456399 +690000 ekin = 3.51634425539962 | erot = 3.04775260801092 | epot = -12.1925688085377 | etot = -5.62847194512715 +691000 ekin = 3.47971445724813 | erot = 3.07622358482834 | epot = -12.1844099869499 | etot = -5.62847194487341 +692000 ekin = 3.46765181239654 | erot = 3.12642449720365 | epot = -12.2225482545402 | etot = -5.62847194494003 +693000 ekin = 3.47854301535925 | erot = 3.19918358101293 | epot = -12.3061985417131 | etot = -5.6284719453409 +694000 ekin = 3.50760869782508 | erot = 3.29340441047875 | epot = -12.4294850543218 | etot = -5.628471946018 +695000 ekin = 3.54747029144369 | erot = 3.40637947907432 | epot = -12.5823217173717 | etot = -5.62847194685366 +696000 ekin = 3.58927155144407 | erot = 3.53441505488866 | epot = -12.7521585540429 | etot = -5.62847194771015 +697000 ekin = 3.62399868501821 | erot = 3.67347767301132 | epot = -12.9259483064947 | etot = -5.6284719484652 +698000 ekin = 3.64429609735003 | erot = 3.81929275596897 | epot = -13.0920608024297 | etot = -5.62847194911072 +699000 ekin = 3.64411727630314 | erot = 3.96826912294918 | epot = -13.2408583487786 | etot = -5.62847194952627 +700000 ekin = 3.61972386457296 | erot = 4.11779628925705 | epot = -13.3659921035235 | etot = -5.62847194969347 +701000 ekin = 3.57045543113338 | erot = 4.26605645138673 | epot = -13.4649838322621 | etot = -5.62847194974201 +702000 ekin = 3.49917622932028 | erot = 4.41037029517899 | epot = -13.5380184741164 | etot = -5.62847194961714 +703000 ekin = 3.4107997813188 | erot = 4.54773448502706 | epot = -13.587006215731 | etot = -5.62847194938518 +704000 ekin = 3.31149657235527 | erot = 4.67560464114877 | epot = -13.6155731625935 | etot = -5.62847194908948 +705000 ekin = 3.20807903028367 | erot = 4.79162132914824 | epot = -13.6281723082198 | etot = -5.62847194878786 +706000 ekin = 3.10702043878188 | erot = 4.89365607530917 | epot = -13.6291484626414 | etot = -5.62847194855037 +707000 ekin = 3.01353531392337 | erot = 4.97967086444126 | epot = -13.6216781268107 | etot = -5.62847194844611 +708000 ekin = 2.93091332927947 | erot = 5.04739802083869 | epot = -13.6067832986402 | etot = -5.62847194852201 +709000 ekin = 2.86026033856888 | erot = 5.09399325420687 | epot = -13.5827255415552 | etot = -5.62847194877949 +710000 ekin = 2.80069789519474 | erot = 5.11589857322537 | epot = -13.5450684175845 | etot = -5.62847194916438 +711000 ekin = 2.74994326387124 | erot = 5.10911210259413 | epot = -13.4875273160395 | etot = -5.62847194957416 +712000 ekin = 2.70509857008142 | erot = 5.06990681786419 | epot = -13.40347733783 | etot = -5.62847194988441 +713000 ekin = 2.66343594225847 | erot = 4.99582282624686 | epot = -13.2877307184944 | etot = -5.62847194998911 +714000 ekin = 2.62297982853256 | erot = 4.88658411870471 | epot = -13.1380358970756 | etot = -5.6284719498383 +715000 ekin = 2.58275404748242 | erot = 4.7445665056767 | epot = -12.9557925026135 | etot = -5.62847194945441 +716000 ekin = 2.54267933970092 | erot = 4.57461726525615 | epot = -12.7457685538738 | etot = -5.62847194891675 +717000 ekin = 2.50334692008347 | erot = 4.38348005515169 | epot = -12.5152989232394 | etot = -5.62847194800429 +718000 ekin = 2.46867182041133 | erot = 4.18280619357873 | epot = -12.2799499617377 | etot = -5.62847194774766 +719000 ekin = 2.44027484653412 | erot = 3.97913844337086 | epot = -12.0478852374019 | etot = -5.62847194749693 +720000 ekin = 2.41790751021186 | erot = 3.77617089355823 | epot = -11.8225503510262 | etot = -5.62847194725612 +721000 ekin = 2.40130900312515 | erot = 3.57751641421023 | epot = -11.6072973643638 | etot = -5.62847194702837 +722000 ekin = 2.39001969431688 | erot = 3.38620933386067 | epot = -11.4047009751991 | etot = -5.62847194702158 +723000 ekin = 2.3828880820675 | erot = 3.20447847638599 | epot = -11.2158385051777 | etot = -5.62847194672426 +724000 ekin = 2.38038137246863 | erot = 3.03585463118768 | epot = -11.0447079501099 | etot = -5.62847194645357 +725000 ekin = 2.38334904373452 | erot = 2.88343528895326 | epot = -10.8952562789009 | etot = -5.62847194621316 +726000 ekin = 2.39277988807573 | erot = 2.74974572538476 | epot = -10.770997559469 | etot = -5.6284719460085 +727000 ekin = 2.40968215732026 | erot = 2.63676770309079 | epot = -10.6749218062566 | etot = -5.62847194584551 +728000 ekin = 2.42515137975779 | erot = 2.5441214789684 | epot = -10.5977448180843 | etot = -5.62847195935808 +729000 ekin = 2.40297855327853 | erot = 2.51475999964849 | epot = -10.5462104923613 | etot = -5.62847193943428 +730000 ekin = 2.46310039280251 | erot = 2.5408883826994 | epot = -10.6324607144842 | etot = -5.62847193898228 +731000 ekin = 2.53308642092932 | erot = 2.54954386945172 | epot = -10.7111022294541 | etot = -5.6284719390731 +732000 ekin = 2.61398262091984 | erot = 2.5802487460378 | epot = -10.8227033062391 | etot = -5.62847193928148 +733000 ekin = 2.70404858447065 | erot = 2.63167940199874 | epot = -10.9641999261199 | etot = -5.62847193965049 +734000 ekin = 2.8005195006875 | erot = 2.70132929844069 | epot = -11.1303207393551 | etot = -5.62847194022687 +735000 ekin = 2.89941283719614 | erot = 2.78510796766437 | epot = -11.3129927459004 | etot = -5.62847194103986 +736000 ekin = 2.99560133060157 | erot = 2.87741009018683 | epot = -11.5014833618896 | etot = -5.62847194110119 +737000 ekin = 3.08481605483121 | erot = 2.97524489361586 | epot = -11.6885328904346 | etot = -5.62847194198753 +738000 ekin = 3.16217862814305 | erot = 3.07317374869036 | epot = -11.8638243196388 | etot = -5.6284719428054 +739000 ekin = 3.2233603721011 | erot = 3.16493875118342 | epot = -12.0167710666374 | etot = -5.62847194335292 +740000 ekin = 3.26585131612077 | erot = 3.24522139621343 | epot = -12.1395446567704 | etot = -5.62847194443622 +741000 ekin = 3.2837538249289 | erot = 3.29991441167503 | epot = -12.2121401810381 | etot = -5.62847194443414 +742000 ekin = 3.27631313133045 | erot = 3.32408611683988 | epot = -12.2288711921161 | etot = -5.6284719439458 +743000 ekin = 3.24737724786071 | erot = 3.32046927244631 | epot = -12.1963184635118 | etot = -5.62847194320475 +744000 ekin = 3.20210603594743 | erot = 3.2940155115945 | epot = -12.124593489965 | etot = -5.62847194242307 +745000 ekin = 3.14567705878359 | erot = 3.250335669825 | epot = -12.0244846703266 | etot = -5.62847194171797 +746000 ekin = 3.08279906261887 | erot = 3.19521988668621 | epot = -11.9064908901754 | etot = -5.62847194087029 +747000 ekin = 3.01768881724062 | erot = 3.13473855296553 | epot = -11.7808993105941 | etot = -5.62847194038797 +748000 ekin = 2.95302867416643 | erot = 3.07321432130338 | epot = -11.6547149354205 | etot = -5.62847193995069 +749000 ekin = 2.89104396118233 | erot = 3.01469856686716 | epot = -11.5342144675854 | etot = -5.62847193953596 +750000 ekin = 2.83379417403106 | erot = 2.96315742639844 | epot = -11.4254235395683 | etot = -5.62847193913884 +751000 ekin = 2.78329891254728 | erot = 2.92241777441717 | epot = -11.3341886257327 | etot = -5.62847193876824 +752000 ekin = 2.74156846290812 | erot = 2.89600799311955 | epot = -11.2660483944698 | etot = -5.6284719384421 +753000 ekin = 2.71056677603929 | erot = 2.88693753444364 | epot = -11.2259762486671 | etot = -5.62847193818419 +754000 ekin = 2.6921250262768 | erot = 2.89743125950373 | epot = -11.2180282238068 | etot = -5.62847193802625 +755000 ekin = 2.68776538332655 | erot = 2.92849871092333 | epot = -11.2447360323289 | etot = -5.62847193807897 +756000 ekin = 2.6984574300686 | erot = 2.97938409365199 | epot = -11.3063134619601 | etot = -5.62847193823949 +757000 ekin = 2.72458496390267 | erot = 3.04788425625457 | epot = -11.4009411587989 | etot = -5.62847193864169 +758000 ekin = 2.76540921261669 | erot = 3.12962823280928 | epot = -11.5235093847483 | etot = -5.6284719393223 +759000 ekin = 2.8186834204767 | erot = 3.21794575388076 | epot = -11.665101114623 | etot = -5.62847194026549 +760000 ekin = 2.88053746467355 | erot = 3.30429272387349 | epot = -11.8133021298986 | etot = -5.62847194135151 +761000 ekin = 2.94600007668104 | erot = 3.37947250531428 | epot = -11.9539445243258 | etot = -5.6284719423305 +762000 ekin = 3.01037281085116 | erot = 3.4356870034939 | epot = -12.0745317572401 | etot = -5.62847194289507 +763000 ekin = 3.07103775543011 | erot = 3.46881600045824 | epot = -12.1683256987372 | etot = -5.62847194284888 +764000 ekin = 3.12866395094601 | erot = 3.47975039663874 | epot = -12.2368862898265 | etot = -5.62847194224175 +765000 ekin = 3.186964331534 | erot = 3.47390232126689 | epot = -12.289338594139 | etot = -5.62847194133806 +766000 ekin = 3.25112146488291 | erot = 3.45917589039751 | epot = -12.3387692957354 | etot = -5.62847194045498 +767000 ekin = 3.32577328245099 | erot = 3.44357055988634 | epot = -12.3978157821634 | etot = -5.62847193982605 +768000 ekin = 3.41341833425398 | erot = 3.43342634914627 | epot = -12.4753166229595 | etot = -5.6284719395593 +769000 ekin = 3.51361597991924 | erot = 3.43258837675694 | epot = -12.5746762963404 | etot = -5.62847193966423 +770000 ekin = 3.62296220648689 | erot = 3.44225950910434 | epot = -12.6936936556792 | etot = -5.62847194008801 +771000 ekin = 3.67754210046274 | erot = 3.42051682780157 | epot = -12.7265308960792 | etot = -5.62847196781485 +772000 ekin = 3.59351734265618 | erot = 3.35849685511311 | epot = -12.5804861313175 | etot = -5.62847193354824 +773000 ekin = 3.58504863491028 | erot = 3.48413941777935 | epot = -12.6976599859675 | etot = -5.62847193327789 +774000 ekin = 3.69556246628016 | erot = 3.75600381412234 | epot = -13.0800382492094 | etot = -5.62847196880686 +775000 ekin = 3.75799647008904 | erot = 3.87395641041514 | epot = -13.2604248530579 | etot = -5.62847197255368 +776000 ekin = 3.76514931022827 | erot = 3.89275295650614 | epot = -13.2863742394607 | etot = -5.62847197272632 +777000 ekin = 3.74852837945355 | erot = 3.88975944446788 | epot = -13.2667597962775 | etot = -5.62847197235611 +778000 ekin = 3.71300754026299 | erot = 3.86527182247719 | epot = -13.2067513343813 | etot = -5.62847197164114 +779000 ekin = 3.66665793078762 | erot = 3.82295167621109 | epot = -13.118081577538 | etot = -5.62847197053928 +780000 ekin = 3.61972773146591 | erot = 3.76957330567891 | epot = -13.0177730064403 | etot = -5.62847196929548 +781000 ekin = 3.58276242526532 | erot = 3.7136827975555 | epot = -12.9249171910297 | etot = -5.62847196820893 +782000 ekin = 3.56434384288602 | erot = 3.66344621693003 | epot = -12.8562620273358 | etot = -5.62847196751975 +783000 ekin = 3.56907083378379 | erot = 3.62459601435148 | epot = -12.8221388155981 | etot = -5.62847196746287 +784000 ekin = 3.59655578173696 | erot = 3.59908724318581 | epot = -12.8241149927414 | etot = -5.62847196781863 +785000 ekin = 3.64263842874967 | erot = 3.58559579725084 | epot = -12.8567061945 | etot = -5.62847196849948 +786000 ekin = 3.7006136355618 | erot = 3.58032714330354 | epot = -12.9094127481587 | etot = -5.62847196929335 +787000 ekin = 3.76290289512677 | erot = 3.57827846521126 | epot = -12.9696533303932 | etot = -5.62847197005519 +788000 ekin = 3.82230691222562 | erot = 3.57432079358343 | epot = -13.0250996764915 | etot = -5.62847197068247 +789000 ekin = 3.87288355975678 | erot = 3.56402750531758 | epot = -13.0653830361885 | etot = -5.62847197111416 +790000 ekin = 3.91054381082331 | erot = 3.54422213347088 | epot = -13.08323791557 | etot = -5.62847197127583 +791000 ekin = 3.93344679953294 | erot = 3.51333982572675 | epot = -13.0752585964514 | etot = -5.62847197119174 +792000 ekin = 3.94193166944081 | erot = 3.47142235471328 | epot = -13.0418259950669 | etot = -5.62847197091279 +793000 ekin = 3.93805337425617 | erot = 3.41982689840428 | epot = -12.986352243173 | etot = -5.62847197051252 +794000 ekin = 3.92496167461381 | erot = 3.36081973476922 | epot = -12.9142533794446 | etot = -5.62847197006157 +795000 ekin = 3.90631843157168 | erot = 3.29713731835807 | epot = -12.8319277195454 | etot = -5.62847196961569 +796000 ekin = 3.88587920046634 | erot = 3.23158100816642 | epot = -12.7459321778441 | etot = -5.62847196921137 +797000 ekin = 3.86724402776889 | erot = 3.16668037667399 | epot = -12.6623963733129 | etot = -5.62847196886996 +798000 ekin = 3.85371944406203 | erot = 3.10446220751623 | epot = -12.5866536201763 | etot = -5.62847196859802 +799000 ekin = 3.84821326076136 | erot = 3.04637406906617 | epot = -12.5230592982213 | etot = -5.62847196839378 +800000 ekin = 3.85308746065549 | erot = 2.99338091171213 | epot = -12.4749403406177 | etot = -5.62847196825011 +801000 ekin = 3.86994742065734 | erot = 2.94620265107237 | epot = -12.4446220398909 | etot = -5.62847196816119 +802000 ekin = 3.8993874350338 | erot = 2.90559564270117 | epot = -12.4334550458614 | etot = -5.62847196812642 +803000 ekin = 3.9407745193352 | erot = 2.87255363216513 | epot = -12.4418001196493 | etot = -5.62847196814892 +804000 ekin = 3.99217445498752 | erot = 2.84833794209498 | epot = -12.4689843653142 | etot = -5.62847196823168 +805000 ekin = 4.05048828988904 | erot = 2.83432176511747 | epot = -12.5132820233799 | etot = -5.6284719683734 +806000 ekin = 4.11178329721603 | erot = 2.83170980398372 | epot = -12.5719650697689 | etot = -5.62847196856918 +807000 ekin = 4.17172086370491 | erot = 2.8412231850695 | epot = -12.6414160175871 | etot = -5.6284719688127 +808000 ekin = 4.22595471204195 | erot = 2.86283161337761 | epot = -12.7172582945189 | etot = -5.62847196909934 +809000 ekin = 4.27041103453903 | erot = 2.89559061471501 | epot = -12.7944736186782 | etot = -5.62847196942413 +810000 ekin = 4.30143579156689 | erot = 2.93761851750008 | epot = -12.8675262788428 | etot = -5.62847196977579 +811000 ekin = 4.31585912492563 | erot = 2.98622782467629 | epot = -12.9305589197353 | etot = -5.62847197013339 +812000 ekin = 4.31104963135019 | erot = 3.03819974824636 | epot = -12.9777213500609 | etot = -5.62847197046432 +813000 ekin = 4.28501152855523 | erot = 3.09015837165568 | epot = -13.0036418709409 | etot = -5.62847197072996 +814000 ekin = 4.23653530246598 | erot = 3.13897206813755 | epot = -13.0039793414967 | etot = -5.62847197089316 +815000 ekin = 4.1653704274989 | erot = 3.1820977391918 | epot = -12.975940137619 | etot = -5.62847197092834 +816000 ekin = 4.07236517441846 | erot = 3.21779646481347 | epot = -12.9186336100596 | etot = -5.62847197082768 +817000 ekin = 3.95951977389787 | erot = 3.24518380320904 | epot = -12.8331755477101 | etot = -5.62847197060317 +818000 ekin = 3.82991762626086 | erot = 3.26412066918763 | epot = -12.7225102657349 | etot = -5.62847197028639 +819000 ekin = 3.68753356638624 | erot = 3.27498902938163 | epot = -12.5909945656778 | etot = -5.62847196990993 +820000 ekin = 3.53699106705929 | erot = 3.278421491097 | epot = -12.4438845276731 | etot = -5.62847196951684 +821000 ekin = 3.38323613774945 | erot = 3.27505502174732 | epot = -12.2867631286362 | etot = -5.62847196913939 +822000 ekin = 3.23123737359429 | erot = 3.26537695353517 | epot = -12.1250862959258 | etot = -5.62847196879639 +823000 ekin = 3.08574116214281 | erot = 3.24970236656038 | epot = -11.9639154971954 | etot = -5.62847196849219 +824000 ekin = 2.95109919800351 | erot = 3.22828590251511 | epot = -11.8078570687366 | etot = -5.62847196821798 +825000 ekin = 2.83117167264324 | erot = 3.20152981054634 | epot = -11.6611734511487 | etot = -5.62847196795915 +826000 ekin = 2.72929448921519 | erot = 3.1702123297884 | epot = -11.5279787867064 | etot = -5.62847196770285 +827000 ekin = 2.64828540315214 | erot = 3.13564460890332 | epot = -11.4124019795009 | etot = -5.62847196744548 +828000 ekin = 2.59045268733176 | erot = 3.09968027809008 | epot = -11.3186049326203 | etot = -5.62847196719851 +829000 ekin = 2.55756748975069 | erot = 3.064548919671 | epot = -11.2505883764086 | etot = -5.62847196698692 +830000 ekin = 2.5507738837779 | erot = 3.0325460478396 | epot = -11.2117918984618 | etot = -5.62847196684431 +831000 ekin = 2.57043726041525 | erot = 3.0056609736767 | epot = -11.2045702008956 | etot = -5.62847196680369 +832000 ekin = 2.61596871091072 | erot = 2.98524787843516 | epot = -11.229688556233 | etot = -5.62847196688709 +833000 ekin = 2.68568117819201 | erot = 2.97182255580954 | epot = -11.2859757011011 | etot = -5.62847196709954 +834000 ekin = 2.77673678093812 | erot = 2.96502424213231 | epot = -11.3702329904984 | etot = -5.62847196742795 +835000 ekin = 2.88522064281158 | erot = 2.96372965093723 | epot = -11.4774222615931 | etot = -5.62847196784434 +836000 ekin = 3.00633984574425 | erot = 2.96626860441722 | epot = -11.6010804184754 | etot = -5.62847196831393 +837000 ekin = 3.13471078913859 | erot = 2.9706713315979 | epot = -11.7338540895385 | etot = -5.62847196880199 +838000 ekin = 3.26467977025951 | erot = 2.97489019003885 | epot = -11.8680419295789 | etot = -5.62847196928059 +839000 ekin = 3.39062362162418 | erot = 2.97696578811114 | epot = -11.9960613794644 | etot = -5.6284719697291 +840000 ekin = 3.507196142199 | erot = 2.9751377339346 | epot = -12.1108058462673 | etot = -5.62847197013369 +841000 ekin = 3.60951430435165 | erot = 2.96792302581209 | epot = -12.2059093006459 | etot = -5.62847197048216 +842000 ekin = 3.69330308374611 | erot = 2.95419217422804 | epot = -12.2759672287361 | etot = -5.62847197076192 +843000 ekin = 3.75502928065118 | erot = 2.93326272933157 | epot = -12.3167639809386 | etot = -5.62847197095582 +844000 ekin = 3.79205095756263 | erot = 2.90501003243346 | epot = -12.3255329610403 | etot = -5.62847197104421 +845000 ekin = 3.80278826982853 | erot = 2.86997708289261 | epot = -12.3012373237297 | etot = -5.62847197100856 +846000 ekin = 3.78689078364321 | erot = 2.82944607125015 | epot = -12.2448088257316 | etot = -5.62847197083821 +847000 ekin = 3.74534923751239 | erot = 2.78543387884246 | epot = -12.1592550868916 | etot = -5.62847197053678 +848000 ekin = 3.68048960903234 | erot = 2.74058491117485 | epot = -12.0495464903338 | etot = -5.62847197012659 +849000 ekin = 3.59580402265742 | erot = 2.69795473368827 | epot = -11.9222307259957 | etot = -5.62847196964997 +850000 ekin = 3.49561210996146 | erot = 2.66069826193653 | epot = -11.7847823410584 | etot = -5.62847196916039 +851000 ekin = 3.38460421150981 | erot = 2.63169878891611 | epot = -11.6447749691419 | etot = -5.62847196871596 +852000 ekin = 3.26735834603567 | erot = 2.61319105387691 | epot = -11.5090213682777 | etot = -5.62847196836509 +853000 ekin = 3.14792970800198 | erot = 2.60644045876884 | epot = -11.3828421349078 | etot = -5.62847196813696 +854000 ekin = 3.02961721456353 | erot = 2.61155167638246 | epot = -11.2696408589775 | etot = -5.6284719680315 +855000 ekin = 2.91497870609257 | erot = 2.62749311839419 | epot = -11.1709437925141 | etot = -5.62847196802735 +856000 ekin = 2.80592683607162 | erot = 2.6522972346767 | epot = -11.0866960388335 | etot = -5.62847196808521 +857000 ekin = 2.70394323070065 | erot = 2.68342637086871 | epot = -11.015841569732 | etot = -5.62847196816267 +858000 ekin = 2.61028084980153 | erot = 2.71820874419168 | epot = -10.9569615622196 | etot = -5.62847196822636 +859000 ekin = 2.52608469641724 | erot = 2.75423459839653 | epot = -10.9087912630729 | etot = -5.62847196825908 +860000 ekin = 2.45241725290201 | erot = 2.78962480101476 | epot = -10.8705140221748 | etot = -5.62847196825805 +861000 ekin = 2.39021948273227 | erot = 2.82313150330722 | epot = -10.8418229542727 | etot = -5.62847196823325 +862000 ekin = 2.34025129495987 | erot = 2.85407946376761 | epot = -10.822802726928 | etot = -5.62847196820057 +863000 ekin = 2.30304188781159 | erot = 2.88219277634858 | epot = -10.813706632338 | etot = -5.62847196817783 +864000 ekin = 2.27886006013276 | erot = 2.90737073876856 | epot = -10.8147027670818 | etot = -5.62847196818052 +865000 ekin = 2.26770197180472 | erot = 2.92947677479193 | epot = -10.8256507148148 | etot = -5.6284719682181 +866000 ekin = 2.26929189230923 | erot = 2.94819404249625 | epot = -10.8459579030977 | etot = -5.62847196829218 +867000 ekin = 2.28309242155635 | erot = 2.96298089314197 | epot = -10.874545283095 | etot = -5.62847196839671 +868000 ekin = 2.30832281636741 | erot = 2.97313399096203 | epot = -10.9099287758479 | etot = -5.62847196851846 +869000 ekin = 2.34398135087991 | erot = 2.97793980529636 | epot = -10.9503931248177 | etot = -5.62847196864144 +870000 ekin = 2.38886744672429 | erot = 2.97686809808026 | epot = -10.9942075135562 | etot = -5.6284719687517 +871000 ekin = 2.44159861708973 | erot = 2.96974175406055 | epot = -11.0398123399925 | etot = -5.6284719688422 +872000 ekin = 2.50061961498804 | erot = 2.95681803673566 | epot = -11.0859096206388 | etot = -5.62847196891511 +873000 ekin = 2.56420808027826 | erot = 2.93874614039664 | epot = -11.1314261896553 | etot = -5.6284719689804 +874000 ekin = 2.63049126909912 | erot = 2.91641905763502 | epot = -11.1753822957821 | etot = -5.628471969048 +875000 ekin = 2.69749664332261 | erot = 2.89079068993249 | epot = -11.2167593023751 | etot = -5.62847196912 +876000 ekin = 2.76325740762409 | erot = 2.8627513855634 | epot = -11.2544807623728 | etot = -5.62847196918535 +877000 ekin = 2.82597856953319 | erot = 2.83312911622589 | epot = -11.2875796549786 | etot = -5.62847196921951 +878000 ekin = 2.88426505921199 | erot = 2.80282960041362 | epot = -11.3155666287694 | etot = -5.6284719691438 +879000 ekin = 2.93899285381861 | erot = 2.77402557710308 | epot = -11.3414903998404 | etot = -5.62847196891873 +880000 ekin = 2.99074429370243 | erot = 2.74904466361883 | epot = -11.3682609262703 | etot = -5.62847196894903 +881000 ekin = 3.03734868856232 | erot = 2.72816458055542 | epot = -11.3939852379052 | etot = -5.62847196878747 +882000 ekin = 3.07935286205246 | erot = 2.71303253487346 | epot = -11.4208573655467 | etot = -5.62847196862081 +883000 ekin = 3.11756796960435 | erot = 2.70517731821704 | epot = -11.4512172563087 | etot = -5.62847196848731 +884000 ekin = 3.15280252723544 | erot = 2.70569769586684 | epot = -11.4869721915149 | etot = -5.62847196841262 +885000 ekin = 3.18571613079919 | erot = 2.71504911526553 | epot = -11.5292372144745 | etot = -5.62847196840978 +886000 ekin = 3.21676773261692 | erot = 2.73290580046188 | epot = -11.5781455015627 | etot = -5.62847196848389 +887000 ekin = 3.24623562297705 | erot = 2.75806669085735 | epot = -11.6327742824729 | etot = -5.62847196863852 +888000 ekin = 3.27425941885426 | erot = 2.78837179655079 | epot = -11.6911031842822 | etot = -5.62847196887713 +889000 ekin = 3.30086478759873 | erot = 2.82064068474087 | epot = -11.7499774415375 | etot = -5.62847196919789 +890000 ekin = 3.32596924743585 | erot = 2.8507143995424 | epot = -11.8051556165578 | etot = -5.62847196957959 +891000 ekin = 3.34941253111799 | erot = 2.87373382361226 | epot = -11.8516183246993 | etot = -5.62847196996901 +892000 ekin = 3.37107523435862 | erot = 2.88476437051389 | epot = -11.8843115751514 | etot = -5.62847197027888 +893000 ekin = 3.39111184980405 | erot = 2.87974242678446 | epot = -11.8993262469996 | etot = -5.62847197041106 +894000 ekin = 3.41023212792719 | erot = 2.85650829451306 | epot = -11.8952123927364 | etot = -5.62847197029618 +895000 ekin = 3.42987730742305 | erot = 2.81553499445148 | epot = -11.873884271807 | etot = -5.62847196993249 +896000 ekin = 3.45214148845859 | erot = 2.76001213101189 | epot = -11.8406255888621 | etot = -5.62847196939163 +897000 ekin = 3.47941735479851 | erot = 2.69521466352953 | epot = -11.8031039871185 | etot = -5.62847196879047 +898000 ekin = 3.51352961892427 | erot = 2.62737086711433 | epot = -11.7693724674547 | etot = -5.6284719814161 +899000 ekin = 3.48893911158129 | erot = 2.56291214052526 | epot = -11.6803232215692 | etot = -5.6284719694627 +900000 ekin = 3.45535689137436 | erot = 2.55015985198085 | epot = -11.6339887057135 | etot = -5.62847196235833 +901000 ekin = 3.50186288051208 | erot = 2.58894159273042 | epot = -11.719276449028 | etot = -5.62847197578548 +902000 ekin = 3.56610213509042 | erot = 2.58196928558468 | epot = -11.7765433932355 | etot = -5.62847197256043 +903000 ekin = 3.62814875790769 | erot = 2.56232070257317 | epot = -11.8189414334154 | etot = -5.6284719729345 +904000 ekin = 3.69112394769311 | erot = 2.5524763832157 | epot = -11.8720723043302 | etot = -5.62847197342134 +905000 ekin = 3.75091280592953 | erot = 2.54985569583922 | epot = -11.9292404756987 | etot = -5.62847197392995 +906000 ekin = 3.8032250689438 | erot = 2.55191272324046 | epot = -11.9836097665412 | etot = -5.6284719743569 +907000 ekin = 3.84434229250825 | erot = 2.5568336035953 | epot = -12.0296478707192 | etot = -5.62847197461568 +908000 ekin = 3.871900647008 | erot = 2.56394104594644 | epot = -12.0643136676191 | etot = -5.62847197466464 +909000 ekin = 3.88547927918536 | erot = 2.57365300982679 | epot = -12.0876042635317 | etot = -5.62847197451959 +910000 ekin = 3.88680451544102 | erot = 2.58702435551622 | epot = -12.1023008452009 | etot = -5.62847197424369 +911000 ekin = 3.87951720898021 | erot = 2.60508796128714 | epot = -12.1130771441854 | etot = -5.62847197391802 +912000 ekin = 3.86859234278359 | erot = 2.62827701186852 | epot = -12.1253413282694 | etot = -5.62847197361728 +913000 ekin = 3.85955913829983 | erot = 2.65612234750808 | epot = -12.1441534592065 | etot = -5.62847197339855 +914000 ekin = 3.85765974744707 | erot = 2.68725904601637 | epot = -12.1733907661574 | etot = -5.62847197269395 +915000 ekin = 3.86988559284798 | erot = 2.72155495759146 | epot = -12.2199125233092 | etot = -5.62847197286973 +916000 ekin = 3.89721211304123 | erot = 2.75899199516187 | epot = -12.2846760814788 | etot = -5.62847197327566 +917000 ekin = 3.93597306343169 | erot = 2.79756616380009 | epot = -12.3620112009473 | etot = -5.6284719737155 +918000 ekin = 3.98211349531499 | erot = 2.83523643636804 | epot = -12.445821905844 | etot = -5.62847197416096 +919000 ekin = 4.03109884083907 | erot = 2.86939982935091 | epot = -12.5289706457807 | etot = -5.62847197559067 +920000 ekin = 4.07575006581286 | erot = 2.89203459117052 | epot = -12.5962566328921 | etot = -5.62847197590877 +921000 ekin = 4.11121319883197 | erot = 2.89963705809888 | epot = -12.6393222335791 | etot = -5.62847197664822 +922000 ekin = 4.12946328833856 | erot = 2.89101491350044 | epot = -12.6489501787586 | etot = -5.62847197691959 +923000 ekin = 4.12574551357268 | erot = 2.86656720131328 | epot = -12.6207846917908 | etot = -5.62847197690484 +924000 ekin = 4.0980625546228 | erot = 2.82817437101463 | epot = -12.5547089022792 | etot = -5.6284719766418 +925000 ekin = 4.04683812875273 | erot = 2.77889166219992 | epot = -12.4542017671822 | etot = -5.62847197622952 +926000 ekin = 3.97415980690535 | erot = 2.7224048573368 | epot = -12.3250366400166 | etot = -5.6284719757744 +927000 ekin = 3.88290109511714 | erot = 2.66247239688044 | epot = -12.1738454673358 | etot = -5.6284719753382 +928000 ekin = 3.77619172574108 | erot = 2.60258197423891 | epot = -12.0072456748983 | etot = -5.6284719749183 +929000 ekin = 3.65741733987843 | erot = 2.54590496492842 | epot = -11.831794279277 | etot = -5.62847197447012 +930000 ekin = 3.53056331472612 | erot = 2.49545263670913 | epot = -11.6544879253869 | etot = -5.62847197395165 +931000 ekin = 3.40054526036444 | erot = 2.454292850849 | epot = -11.4833100842546 | etot = -5.62847197304114 +932000 ekin = 3.27351307450537 | erot = 2.42812143066844 | epot = -11.3301064778166 | etot = -5.62847197264279 +933000 ekin = 3.15479412953591 | erot = 2.4201742894763 | epot = -11.2034403912531 | etot = -5.62847197224091 +934000 ekin = 3.04934557327881 | erot = 2.43124949935863 | epot = -11.109067044526 | etot = -5.62847197188859 +935000 ekin = 2.96178382809207 | erot = 2.46165171666485 | epot = -11.0519075163873 | etot = -5.62847197163034 +936000 ekin = 2.89581269428724 | erot = 2.51113391229723 | epot = -11.0354185780765 | etot = -5.62847197149205 +937000 ekin = 2.8538587951087 | erot = 2.57889786005817 | epot = -11.0612286266452 | etot = -5.62847197147829 +938000 ekin = 2.8369434295325 | erot = 2.66364816059609 | epot = -11.1290635617065 | etot = -5.62847197157791 +939000 ekin = 2.84476696161334 | erot = 2.76369076510542 | epot = -11.2369296984843 | etot = -5.62847197176559 +940000 ekin = 2.87595320373246 | erot = 2.87707537624185 | epot = -11.3815005519813 | etot = -5.62847197200697 +941000 ekin = 2.92838858032047 | erot = 3.00178159446771 | epot = -11.5586421470521 | etot = -5.62847197226393 +942000 ekin = 2.99958691358805 | erot = 3.13593595199803 | epot = -11.7639948380871 | etot = -5.62847197250098 +943000 ekin = 3.08701485959176 | erot = 3.27802583767079 | epot = -11.9935126699548 | etot = -5.62847197269224 +944000 ekin = 3.18658687084634 | erot = 3.42629435473283 | epot = -12.2413531994801 | etot = -5.62847197390095 +945000 ekin = 3.29120912050651 | erot = 3.577012531924 | epot = -12.4966936268516 | etot = -5.62847197442111 +946000 ekin = 3.39621217340276 | erot = 3.7263738917811 | epot = -12.7510580401981 | etot = -5.62847197501423 +947000 ekin = 3.4968730305855 | erot = 3.86977321011431 | epot = -12.9951182164045 | etot = -5.62847197570464 +948000 ekin = 3.58827211219312 | erot = 4.00151346801785 | epot = -13.2182575567051 | etot = -5.6284719764941 +949000 ekin = 3.66536645482548 | erot = 4.11475106105357 | epot = -13.4085894932251 | etot = -5.62847197734605 +950000 ekin = 3.72323942018895 | erot = 4.20180191824226 | epot = -13.5535133166105 | etot = -5.62847197817932 +951000 ekin = 3.75754185711642 | erot = 4.25489778340543 | epot = -13.6409116193944 | etot = -5.62847197887252 +952000 ekin = 3.76507381720016 | erot = 4.26734583732727 | epot = -13.6608916338152 | etot = -5.62847197928779 +953000 ekin = 3.74438822450871 | erot = 4.23487585620145 | epot = -13.6077360600182 | etot = -5.62847197930807 +954000 ekin = 3.6962524303913 | erot = 4.15681815512645 | epot = -13.4815425643942 | etot = -5.62847197887646 +955000 ekin = 3.62380420344389 | erot = 4.03673171887103 | epot = -13.2890079003346 | etot = -5.62847197801971 +956000 ekin = 3.52555337106034 | erot = 3.8807380542249 | epot = -13.0347634049366 | etot = -5.62847197965134 +957000 ekin = 3.39894639548186 | erot = 3.704741379357 | epot = -12.7321597494327 | etot = -5.6284719745938 +958000 ekin = 3.27782879701388 | erot = 3.53760737302324 | epot = -12.4439081430079 | etot = -5.62847197297078 +959000 ekin = 3.17835028698373 | erot = 3.3860220764187 | epot = -12.1928443382271 | etot = -5.62847197482472 +960000 ekin = 3.09019087998482 | erot = 3.23509493738875 | epot = -11.9537577938396 | etot = -5.62847197646608 +961000 ekin = 3.00426259412953 | erot = 3.08248133846111 | epot = -11.7152159081467 | etot = -5.62847197555611 +962000 ekin = 2.92693480006865 | erot = 2.94805481108402 | epot = -11.5034615864953 | etot = -5.62847197534258 +963000 ekin = 2.85972055652158 | erot = 2.83488454740043 | epot = -11.3230770789589 | etot = -5.62847197503687 +964000 ekin = 2.80427359444853 | erot = 2.74583973307705 | epot = -11.1785853023839 | etot = -5.62847197485834 +965000 ekin = 2.76170821974625 | erot = 2.68249826250847 | epot = -11.0726784570591 | etot = -5.62847197480438 +966000 ekin = 2.73254763787259 | erot = 2.64503833078586 | epot = -11.0060579435413 | etot = -5.62847197488283 +967000 ekin = 2.71665521945761 | erot = 2.63218922387602 | epot = -10.977316418432 | etot = -5.62847197509839 +968000 ekin = 2.71315992256797 | erot = 2.6412436416193 | epot = -10.9828755396252 | etot = -5.62847197543791 +969000 ekin = 2.72046614394445 | erot = 2.66825860572991 | epot = -11.0171967255374 | etot = -5.62847197586305 +970000 ekin = 2.73639578727365 | erot = 2.70848274022898 | epot = -11.073350503823 | etot = -5.62847197632035 +971000 ekin = 2.7584938291987 | erot = 2.75695664047694 | epot = -11.1439224463452 | etot = -5.62847197666954 +972000 ekin = 2.78540546045377 | erot = 2.80984083585929 | epot = -11.2237182732553 | etot = -5.62847197694225 +973000 ekin = 2.81581408645962 | erot = 2.86412704583047 | epot = -11.3084131094169 | etot = -5.62847197712684 +974000 ekin = 2.84847994853285 | erot = 2.91762904109419 | epot = -11.394580966844 | etot = -5.62847197721695 +975000 ekin = 2.88260770542579 | erot = 2.96920774038639 | epot = -11.480287423027 | etot = -5.62847197721485 +976000 ekin = 2.90702474892291 | erot = 3.0196491884248 | epot = -11.5551459389487 | etot = -5.62847200160094 +977000 ekin = 2.82994038022815 | erot = 3.10467594136529 | epot = -11.5630882994573 | etot = -5.62847197786387 +978000 ekin = 2.82908361926504 | erot = 3.22546638455035 | epot = -11.6830220075474 | etot = -5.628472003732 +979000 ekin = 2.83706100134503 | erot = 3.2548187323809 | epot = -11.720351723827 | etot = -5.62847199010104 +980000 ekin = 2.83601345165634 | erot = 3.27042511751412 | epot = -11.7349105593066 | etot = -5.62847199013615 +981000 ekin = 2.82679467553623 | erot = 3.27908746265508 | epot = -11.734354128369 | etot = -5.62847199017766 +982000 ekin = 2.80889457138308 | erot = 3.28090658537119 | epot = -11.7182731469763 | etot = -5.62847199022204 +983000 ekin = 2.78208898717251 | erot = 3.27578647329014 | epot = -11.6863474507109 | etot = -5.62847199024828 +984000 ekin = 2.74660136968689 | erot = 3.26353952550221 | epot = -11.6386128854104 | etot = -5.62847199022127 +985000 ekin = 2.70333214519072 | erot = 3.24411391134697 | epot = -11.575918046642 | etot = -5.62847199010433 +986000 ekin = 2.65408912845627 | erot = 3.21786526580058 | epot = -11.5004263841271 | etot = -5.62847198987027 +987000 ekin = 2.57871631765271 | erot = 3.17247278893129 | epot = -11.3796611009394 | etot = -5.62847199435536 +988000 ekin = 2.53018926708017 | erot = 3.15315340977068 | epot = -11.3118146788246 | etot = -5.62847200197374 +989000 ekin = 2.49566278306744 | erot = 3.12952117448782 | epot = -11.2536559495158 | etot = -5.62847199196056 +990000 ekin = 2.46227182596968 | erot = 3.09741757832303 | epot = -11.1881613956981 | etot = -5.62847199140542 +991000 ekin = 2.44592299332381 | erot = 3.07158095055821 | epot = -11.1459759350248 | etot = -5.62847199114281 +992000 ekin = 2.45174281643038 | erot = 3.05611048511796 | epot = -11.1363252924909 | etot = -5.62847199094254 +993000 ekin = 2.4809967175337 | erot = 3.05281518204759 | epot = -11.1622838903702 | etot = -5.62847199078888 +994000 ekin = 2.53415670294871 | erot = 3.06359154456191 | epot = -11.2262202382137 | etot = -5.62847199070311 +995000 ekin = 2.61088853355121 | erot = 3.09015398630347 | epot = -11.3295145105498 | etot = -5.62847199069511 +996000 ekin = 2.71011819725457 | erot = 3.13378298778989 | epot = -11.4723731758111 | etot = -5.62847199076662 +997000 ekin = 2.83015603299592 | erot = 3.19515267790156 | epot = -11.653780701815 | etot = -5.62847199091748 +998000 ekin = 2.96878571625672 | erot = 3.27423191427181 | epot = -11.8714896216853 | etot = -5.62847199115672 +999000 ekin = 3.12322522638366 | erot = 3.37022004784673 | epot = -12.1219172657411 | etot = -5.6284719915107 +1000000 ekin = 3.28990650507131 | erot = 3.4814601076319 | epot = -12.3998386047259 | etot = -5.62847199202267 + 1000000 0.14621807 -0.83009398 0.055104069 -0.56937076 4.8223734e-05 64000 +Loop time of 14.5271 on 4 procs for 1000000 steps with 16 atoms + +Performance: 59474.862 tau/day, 68836.646 timesteps/s, 1.101 Matom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.9496 | 6.919 | 8.139 | 48.5 | 47.63 +Bond | 0.17781 | 0.27579 | 0.35519 | 12.1 | 1.90 +Neigh | 0.004968 | 0.0050075 | 0.005068 | 0.1 | 0.03 +Comm | 4.3521 | 5.4851 | 7.6042 | 55.8 | 37.76 +Output | 0.06127 | 0.06555 | 0.074377 | 2.0 | 0.45 +Modify | 0.58934 | 0.65958 | 0.71877 | 7.1 | 4.54 +Other | | 1.117 | | | 7.69 + +Nlocal: 4 ave 4 max 4 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 12 ave 12 max 12 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 26.5 ave 47 max 9 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 106 +Ave neighs/atom = 6.625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:14 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/oxrna2_lj.cgdna b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/oxrna2_lj.cgdna new file mode 120000 index 0000000000..61a572f605 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/oxrna2_lj.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxrna2_lj.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/data.duplex1 new file mode 100644 index 0000000000..a368cef424 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -2.8740969069282687 -3.723118600434732 5.494693518792015 1 1 1.0016462505133576 0 0 0 +2 2 -2.7379071878387986 -6.079929519421481 10.066032484018534 1 1 1.0016462505133576 0 0 0 +3 3 -1.110437385073819 -7.791537941948432 13.848676172779387 1 1 1.0016462505133576 0 0 0 +4 4 1.4306089998272526 -8.354886654263622 17.79828313773629 1 1 1.0016462505133576 0 0 0 +5 1 3.9498326729322186 -6.646891787969407 20.657842369456382 1 1 1.0016462505133576 0 0 0 +6 4 -3.801540967989063 0.7719150486872158 21.01300417274477 2 1 1.0016462505133576 0 0 0 +7 1 -0.287657468030243 1.787063409177335 17.702181979507532 2 1 1.0016462505133576 0 0 0 +8 2 2.8086617684512323 1.5040732709582532 14.656350509768911 2 1 1.0016462505133576 0 0 0 +9 3 5.165059071666839 0.3988634556159852 10.50699529001116 2 1 1.0016462505133576 0 0 0 +10 4 6.817789789050184 -3.1038996716078557 8.419212766646357 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.0015993537866009029 -0.000680681865016988 -0.00014678467473993874 1.3034875452014287 -0.6725260292370423 1.5263182328899618 +2 0.0008422431968202534 -0.0002471920411024751 0.0007894382186365997 -0.32615096872390803 -0.0034351199136194157 -0.9136220137417161 +3 -0.0011446153381118452 0.00041850425643063176 -0.00045926941555484915 1.7184317758530245 2.6050996986101502 -0.47065934236730145 +4 -0.0011077496385743138 0.0002472924939324634 -0.00034633314311123244 -0.5778245520276679 1.752085001878762 -0.24048635097513535 +5 0.0004072478403200556 -0.0012804934445473403 0.0008610591638760516 0.23142339993018143 0.3972766524238825 1.363641236078021 +6 0.00017968178785700138 -0.00024308968845109275 0.00014280408309295725 0.1704955558294103 -1.3525913126172677 1.5501424653239764 +7 -4.108556803115003e-05 0.00023724044475488887 -0.00013843701960263193 0.7809156374181498 -2.1218743676572576 0.2975087875146955 +8 -0.00035835254321313353 0.0008579277312926632 0.0019500603503724006 -0.711656157643413 -2.0351916264105014 -0.7613827970610736 +9 -0.0008730894357027041 -0.00039026927657647716 0.0002796967510539106 -1.193834703375802 1.023301140813147 -1.8342354268493246 +10 0.0009421885758929626 -0.0005326396944231774 0.0006296458639527654 -0.24420734152643714 1.5633648178267814 0.6376075187926279 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 9.999999997766462 9.999999997766462 9.999999997766462 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/in.duplex1 new file mode 100644 index 0000000000..cc5e11b43b --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/in.duplex1 @@ -0,0 +1,71 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.1 new file mode 100644 index 0000000000..a8cb9b5d68 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.1 @@ -0,0 +1,1176 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + 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 = 0.009 seconds + +set atom * mass 315.8376 +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 * 11.92337812042065 2.1295 6.409795 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 300 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, 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 = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8453746587949 | etot = -54.4567170072638 +Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.414409 2.5690347 -71.238502 -0.031164646 39304000 +1000 ekin = 6.43820783118127 | erot = 17.3362198819252 | epot = -78.2311447221034 | etot = -54.4567170089969 +2000 ekin = 6.25962757371398 | erot = 17.7614951323061 | epot = -78.4778397161865 | etot = -54.4567170101664 +3000 ekin = 6.07700556573588 | erot = 18.0349356633584 | epot = -78.568658239597 | etot = -54.4567170105028 +4000 ekin = 5.89744395525129 | erot = 18.144460931621 | epot = -78.4986218967948 | etot = -54.4567170099226 +5000 ekin = 5.72921700410326 | erot = 18.0898077153686 | epot = -78.2757417280193 | etot = -54.4567170085474 +6000 ekin = 5.58103231328821 | erot = 17.8818838137361 | epot = -77.9196331337201 | etot = -54.4567170066957 +7000 ekin = 5.46083908443389 | erot = 17.5394286863637 | epot = -77.4569847754236 | etot = -54.456717004626 +8000 ekin = 5.37466806168184 | erot = 17.086045740889 | epot = -76.9174308051193 | etot = -54.4567170025485 +9000 ekin = 5.32596283558547 | erot = 16.5482758509796 | epot = -76.3309556871347 | etot = -54.4567170005696 +10000 ekin = 5.31555310057087 | erot = 15.9544038907651 | epot = -75.7266739899446 | etot = -54.4567169986086 +11000 ekin = 5.34212439127906 | erot = 15.33325110042 | epot = -75.1320924886816 | etot = -54.4567169969825 +12000 ekin = 5.40287885250685 | erot = 14.7110726721716 | epot = -74.570668520288 | etot = -54.4567169956095 +13000 ekin = 5.49412472240381 | erot = 14.1110805159141 | epot = -74.0619222328998 | etot = -54.4567169945818 +14000 ekin = 5.6116733967227 | erot = 13.5517285104402 | epot = -73.6201189011436 | etot = -54.4567169939806 +15000 ekin = 5.75106060199928 | erot = 13.0453082210511 | epot = -73.2530858167914 | etot = -54.4567169937411 +16000 ekin = 5.9076835700648 | erot = 12.5986044578508 | epot = -72.9630050218526 | etot = -54.4567169939369 +17000 ekin = 6.07694775533401 | erot = 12.2121295946254 | epot = -72.745794344578 | etot = -54.4567169946187 +18000 ekin = 6.2544900101667 | erot = 11.8809581167544 | epot = -72.5921651219471 | etot = -54.456716995026 +19000 ekin = 6.43645340088853 | erot = 11.5970728654625 | epot = -72.4902432622587 | etot = -54.4567169959077 +20000 ekin = 6.61976225801504 | erot = 11.3493123188075 | epot = -72.4257915734619 | etot = -54.4567169966394 +21000 ekin = 6.80232746725453 | erot = 11.12797043509 | epot = -72.3870148994525 | etot = -54.456716997108 +22000 ekin = 6.98311688717135 | erot = 10.9264751205881 | epot = -72.3663090050195 | etot = -54.4567169972601 +23000 ekin = 7.16205079775862 | erot = 10.7423327849975 | epot = -72.3611005798626 | etot = -54.4567169971065 +24000 ekin = 7.33972059294137 | erot = 10.5772758543376 | epot = -72.3737134439925 | etot = -54.4567169967136 +25000 ekin = 7.51695157931204 | erot = 10.4365899375964 | epot = -72.410258513139 | etot = -54.4567169962305 +26000 ekin = 7.69429229269129 | erot = 10.3277639309844 | epot = -72.4787732193795 | etot = -54.4567169957038 +27000 ekin = 7.87150951743587 | erot = 10.2597304033277 | epot = -72.5879569160672 | etot = -54.4567169953037 +28000 ekin = 8.04705135555601 | erot = 10.2410352171346 | epot = -72.7448035678545 | etot = -54.456716995164 +29000 ekin = 8.21759746027588 | erot = 10.2782041594724 | epot = -72.9525186151519 | etot = -54.4567169954035 +30000 ekin = 8.37774171245007 | erot = 10.3742403796591 | epot = -73.2086990882218 | etot = -54.4567169961126 +31000 ekin = 8.51990909585299 | erot = 10.5273666264231 | epot = -73.503992719602 | etot = -54.4567169973259 +32000 ekin = 8.63465262126945 | erot = 10.7302431095271 | epot = -73.8216127297857 | etot = -54.4567169989892 +33000 ekin = 8.71148334085703 | erot = 10.9699651918536 | epot = -74.1381655336434 | etot = -54.4567170009328 +34000 ekin = 8.74030392010885 | erot = 11.2291223208267 | epot = -74.4261432438069 | etot = -54.4567170028714 +35000 ekin = 8.71331622899753 | erot = 11.4879560434145 | epot = -74.6579892768899 | etot = -54.4567170044778 +36000 ekin = 8.6270054941397 | erot = 11.7272789104034 | epot = -74.8110014099219 | etot = -54.4567170053788 +37000 ekin = 8.48360146994024 | erot = 11.9311520187442 | epot = -74.8714704944482 | etot = -54.4567170057638 +38000 ekin = 8.29145725510879 | erot = 12.0877651508229 | epot = -74.8359394109127 | etot = -54.456717004981 +39000 ekin = 8.06412808157086 | erot = 12.1939490782825 | epot = -74.7147941632556 | etot = -54.4567170034022 +40000 ekin = 7.8183491672969 | erot = 12.2536811005695 | epot = -74.5287472695195 | etot = -54.4567170016531 +41000 ekin = 7.57153983107151 | erot = 12.2737166637664 | epot = -74.3019734948458 | etot = -54.4567170000079 +42000 ekin = 7.33952905244385 | erot = 12.2616299907504 | epot = -74.0578760417282 | etot = -54.4567169985339 +43000 ekin = 7.13479707854096 | erot = 12.2251663434275 | epot = -73.8166804194407 | etot = -54.4567169974722 +44000 ekin = 6.96549624172411 | erot = 12.1705863869632 | epot = -73.5927996255427 | etot = -54.4567169968554 +45000 ekin = 6.83524241842684 | erot = 12.1023865846985 | epot = -73.3943459997491 | etot = -54.4567169966237 +46000 ekin = 6.74353977237873 | erot = 12.0237417555818 | epot = -73.2239985246163 | etot = -54.4567169966557 +47000 ekin = 6.68665226743047 | erot = 11.9373741846297 | epot = -73.0807434488668 | etot = -54.4567169968066 +48000 ekin = 6.65871295716605 | erot = 11.8463562055031 | epot = -72.9617861597101 | etot = -54.4567169970409 +49000 ekin = 6.65288229900589 | erot = 11.7538080029642 | epot = -72.8634072990292 | etot = -54.4567169970592 +50000 ekin = 6.66236312881733 | erot = 11.6656641757333 | epot = -72.7847443014512 | etot = -54.4567169969006 +51000 ekin = 6.68111060961778 | erot = 11.5899788256564 | epot = -72.7278064318541 | etot = -54.4567169965799 +52000 ekin = 6.7041802474988 | erot = 11.5360562910265 | epot = -72.696953534693 | etot = -54.4567169961677 +53000 ekin = 6.72772366359015 | erot = 11.5134142818732 | epot = -72.6978549412364 | etot = -54.456716995773 +54000 ekin = 6.74871337970471 | erot = 11.5307585185416 | epot = -72.7361888937386 | etot = -54.4567169954923 +55000 ekin = 6.76451852991647 | erot = 11.5943746539851 | epot = -72.815610179404 | etot = -54.4567169955025 +56000 ekin = 6.77243985440047 | erot = 11.7063710780976 | epot = -72.9355279283601 | etot = -54.456716995862 +57000 ekin = 6.76933053582512 | erot = 11.8642156230109 | epot = -73.0902631554544 | etot = -54.4567169966185 +58000 ekin = 6.75138726809175 | erot = 12.0602974501204 | epot = -73.2684017159796 | etot = -54.4567169977675 +59000 ekin = 6.71417128126918 | erot = 12.2820751409027 | epot = -73.4529634214104 | etot = -54.4567169992384 +60000 ekin = 6.65290992288017 | erot = 12.5129009338982 | epot = -73.6225278576777 | etot = -54.4567170008993 +61000 ekin = 6.56310682197025 | erot = 12.7335144723087 | epot = -73.7533382968305 | etot = -54.4567170025516 +62000 ekin = 6.44146338255561 | erot = 12.9241509619395 | epot = -73.8223313484456 | etot = -54.4567170039505 +63000 ekin = 6.28705781387306 | erot = 13.0670338389574 | epot = -73.8108086578462 | etot = -54.4567170050157 +64000 ekin = 6.10266169757214 | erot = 13.1477809820694 | epot = -73.7071596847869 | etot = -54.4567170051453 +65000 ekin = 5.89591130160378 | erot = 13.1592635961187 | epot = -73.5118919021165 | etot = -54.456717004394 +66000 ekin = 5.67987143865612 | erot = 13.1032095066899 | epot = -73.2397979480396 | etot = -54.4567170026935 +67000 ekin = 5.47246439370461 | erot = 12.9892907727309 | epot = -72.9184721669219 | etot = -54.4567170004864 +68000 ekin = 5.29471721365622 | erot = 12.8325811063881 | epot = -72.5840153180084 | etot = -54.456716997964 +69000 ekin = 5.16838716298711 | erot = 12.6515610640471 | epot = -72.2766652226397 | etot = -54.4567169956055 +70000 ekin = 5.1123024949134 | erot = 12.464558608656 | epot = -72.0335780974641 | etot = -54.4567169938946 +71000 ekin = 5.13863171719959 | erot = 12.2861676510959 | epot = -71.8815163616864 | etot = -54.456716993391 +72000 ekin = 5.24921766817571 | erot = 12.1241146960812 | epot = -71.8300493582313 | etot = -54.4567169939744 +73000 ekin = 5.43495114762194 | erot = 11.9780651684539 | epot = -71.8697333116311 | etot = -54.4567169955553 +74000 ekin = 5.67787386257412 | erot = 11.8411579566087 | epot = -71.9757488169253 | etot = -54.4567169977424 +75000 ekin = 5.95416182625046 | erot = 11.7025717830519 | epot = -72.113450609344 | etot = -54.4567170000417 +76000 ekin = 6.2382481878043 | erot = 11.5508489468467 | epot = -72.2458141366446 | etot = -54.4567170019935 +77000 ekin = 6.50675110372134 | erot = 11.376960643443 | epot = -72.3404287504467 | etot = -54.4567170032824 +78000 ekin = 6.7413670315104 | erot = 11.1763239765949 | epot = -72.3744080118938 | etot = -54.4567170037885 +79000 ekin = 6.93031685727 | erot = 10.9493830401345 | epot = -72.3364169009795 | etot = -54.456717003575 +80000 ekin = 7.06838579021362 | erot = 10.7008558180281 | epot = -72.2259586110715 | etot = -54.4567170028298 +81000 ekin = 7.15593174989378 | erot = 10.4381486680532 | epot = -72.0507974197271 | etot = -54.4567170017802 +82000 ekin = 7.19737561193852 | erot = 10.1696078110448 | epot = -71.8237004236075 | etot = -54.4567170006242 +83000 ekin = 7.19963709941819 | erot = 9.90317661788338 | epot = -71.5595307167926 | etot = -54.4567169994911 +84000 ekin = 7.17081556671144 | erot = 9.64574605090055 | epot = -71.273278616051 | etot = -54.456716998439 +85000 ekin = 7.11922963823867 | erot = 9.40317461807844 | epot = -70.9791212537907 | etot = -54.4567169974735 +86000 ekin = 7.05279272914885 | erot = 9.18074070207743 | epot = -70.6902504278029 | etot = -54.4567169965767 +87000 ekin = 6.97863676438221 | erot = 8.98372361344457 | epot = -70.4190773735549 | etot = -54.4567169957281 +88000 ekin = 6.9028911125576 | erot = 8.81786450432949 | epot = -70.1774726118083 | etot = -54.4567169949212 +89000 ekin = 6.83054970527891 | erot = 8.68957087135389 | epot = -69.9768375707985 | etot = -54.4567169941657 +90000 ekin = 6.76539137201421 | erot = 8.60583796049187 | epot = -69.8279463259915 | etot = -54.4567169934854 +91000 ekin = 6.70994198518223 | erot = 8.57393232143089 | epot = -69.7405912995239 | etot = -54.4567169929108 +92000 ekin = 6.66547828037124 | erot = 8.60091153028055 | epot = -69.7231068031287 | etot = -54.4567169924769 +93000 ekin = 6.63207907276869 | erot = 8.69305218260925 | epot = -69.7818482475942 | etot = -54.4567169922162 +94000 ekin = 6.60872467795709 | erot = 8.85524213295501 | epot = -69.920683803072 | etot = -54.4567169921598 +95000 ekin = 6.59344191188652 | erot = 9.09002892498404 | epot = -70.1401878292941 | etot = -54.4567169924236 +96000 ekin = 6.58348503117511 | erot = 9.39676155295883 | epot = -70.4369635770044 | etot = -54.4567169928704 +97000 ekin = 6.57555779040114 | erot = 9.77238659111696 | epot = -70.8046613751019 | etot = -54.4567169935838 +98000 ekin = 6.56606406506479 | erot = 10.2104006447577 | epot = -71.2331817043831 | etot = -54.4567169945606 +99000 ekin = 6.55138371755748 | erot = 10.7005955684093 | epot = -71.7086962817498 | etot = -54.456716995783 +100000 ekin = 6.52818215156319 | erot = 11.229104804122 | epot = -72.2140039528875 | etot = -54.4567169972023 +101000 ekin = 6.49376016387468 | erot = 11.7788216139172 | epot = -72.7292987765279 | etot = -54.456716998736 +102000 ekin = 6.44644131665652 | erot = 12.3302826834051 | epot = -73.2334410003245 | etot = -54.4567170002629 +103000 ekin = 6.38597185526512 | erot = 12.8630533051893 | epot = -73.7057421620888 | etot = -54.4567170016345 +104000 ekin = 6.31387792328204 | erot = 13.3575416630676 | epot = -74.1281365890417 | etot = -54.456717002692 +105000 ekin = 6.23369870065412 | erot = 13.7969859266863 | epot = -74.4874016306526 | etot = -54.4567170033122 +106000 ekin = 6.15159087577179 | erot = 14.168347479028 | epot = -74.7766553580931 | etot = -54.4567170032933 +107000 ekin = 6.07597686979475 | erot = 14.4651876627012 | epot = -74.9978815355769 | etot = -54.456717003081 +108000 ekin = 6.01223234716995 | erot = 14.6879971316708 | epot = -75.1569464811428 | etot = -54.456717002302 +109000 ekin = 5.96716606188232 | erot = 14.843544289216 | epot = -75.2674273521871 | etot = -54.4567170010888 +110000 ekin = 5.94905536831921 | erot = 14.9434041692657 | epot = -75.3491765372227 | etot = -54.4567169996377 +111000 ekin = 5.96691720967362 | erot = 15.0017805706305 | epot = -75.4254147784671 | etot = -54.456716998163 +112000 ekin = 6.02963996568461 | erot = 15.0332074410399 | epot = -75.5195644035762 | etot = -54.4567169968517 +113000 ekin = 6.1447355794934 | erot = 15.0506276935639 | epot = -75.6520802691281 | etot = -54.4567169960708 +114000 ekin = 6.31295582028789 | erot = 15.0641514071762 | epot = -75.8338242231953 | etot = -54.4567169957312 +115000 ekin = 6.53172798600582 | erot = 15.0811124191474 | epot = -76.069557400948 | etot = -54.4567169957948 +116000 ekin = 6.79568089093934 | erot = 15.1059058197088 | epot = -76.3583037069064 | etot = -54.4567169962582 +117000 ekin = 7.09592407299118 | erot = 15.1399966271433 | epot = -76.692637697252 | etot = -54.4567169971175 +118000 ekin = 7.42014276685631 | erot = 15.1819125959108 | epot = -77.0587723611274 | etot = -54.4567169983602 +119000 ekin = 7.75294827199695 | erot = 15.2271422568037 | epot = -77.4368075287489 | etot = -54.4567169999482 +120000 ekin = 8.07659193886436 | erot = 15.2681028416293 | epot = -77.801411782285 | etot = -54.4567170017913 +121000 ekin = 8.37212580399467 | erot = 15.2944516166555 | epot = -78.1232944243814 | etot = -54.4567170037313 +122000 ekin = 8.62100116395937 | erot = 15.2939804912635 | epot = -78.3716986607659 | etot = -54.456717005543 +123000 ekin = 8.80694171731996 | erot = 15.254150000928 | epot = -78.5178087252231 | etot = -54.4567170069752 +124000 ekin = 8.91776467099479 | erot = 15.1640535889468 | epot = -78.5385352677475 | etot = -54.4567170078059 +125000 ekin = 8.9467480094793 | erot = 15.0163836749129 | epot = -78.4198486922921 | etot = -54.4567170078999 +126000 ekin = 8.89353650631002 | erot = 14.8103820375823 | epot = -78.1606355511996 | etot = -54.4567170073073 +127000 ekin = 8.7629508625392 | erot = 14.5505189841093 | epot = -77.7701868527587 | etot = -54.4567170061102 +128000 ekin = 8.56410993715709 | erot = 14.2447035162366 | epot = -77.2655304577559 | etot = -54.4567170043622 +129000 ekin = 8.30998017116567 | erot = 13.9055852316428 | epot = -76.6722824050741 | etot = -54.4567170022657 +130000 ekin = 8.0159653369684 | erot = 13.5489606027688 | epot = -76.0216429397662 | etot = -54.456717000029 +131000 ekin = 7.69857959330988 | erot = 13.1919558696584 | epot = -75.3472524608086 | etot = -54.4567169978403 +132000 ekin = 7.37430715049019 | erot = 12.8512838848574 | epot = -74.6823080311994 | etot = -54.4567169958518 +133000 ekin = 7.0586935021734 | erot = 12.5417841519133 | epot = -74.0571946482606 | etot = -54.4567169941739 +134000 ekin = 6.76568000840989 | erot = 12.275351752871 | epot = -73.4977487541533 | etot = -54.4567169928724 +135000 ekin = 6.50716750003369 | erot = 12.0602618213868 | epot = -73.0241463134093 | etot = -54.4567169919888 +136000 ekin = 6.29276806012063 | erot = 11.9007845740719 | epot = -72.6502696257233 | etot = -54.4567169915308 +137000 ekin = 6.12969309854731 | erot = 11.7970866991162 | epot = -72.383496789158 | etot = -54.4567169914945 +138000 ekin = 6.02273320867752 | erot = 11.7455527096574 | epot = -72.2250029101791 | etot = -54.4567169918441 +139000 ekin = 5.97430093912997 | erot = 11.7390915567029 | epot = -72.1701094884367 | etot = -54.4567169926038 +140000 ekin = 5.98450304637459 | erot = 11.7662502093753 | epot = -72.2074702494607 | etot = -54.4567169937108 +141000 ekin = 6.05123669074409 | erot = 11.8124070325092 | epot = -72.320360718363 | etot = -54.4567169951097 +142000 ekin = 6.17033803011812 | erot = 11.8605042646628 | epot = -72.4875592915039 | etot = -54.456716996723 +143000 ekin = 6.33580648591466 | erot = 11.8920252829288 | epot = -72.6845487670587 | etot = -54.4567169982153 +144000 ekin = 6.54012675510817 | erot = 11.8891823611258 | epot = -72.8860261161641 | etot = -54.4567169999301 +145000 ekin = 6.77470074055122 | erot = 11.835329124418 | epot = -73.0667468664361 | etot = -54.4567170014669 +146000 ekin = 7.03037496397094 | erot = 11.7160243954403 | epot = -73.2031163621668 | etot = -54.4567170027555 +147000 ekin = 7.29665364400722 | erot = 11.5220998483009 | epot = -73.2754704958303 | etot = -54.4567170035221 +148000 ekin = 7.56413207766539 | erot = 11.2503161699918 | epot = -73.271165251398 | etot = -54.4567170037408 +149000 ekin = 7.82550108771502 | erot = 10.9039474189432 | epot = -73.186165510058 | etot = -54.4567170033997 +150000 ekin = 8.07523421780289 | erot = 10.4929157971078 | epot = -73.0248670174494 | etot = -54.4567170025387 +151000 ekin = 8.30981632230252 | erot = 10.0329247877175 | epot = -72.7994581112926 | etot = -54.4567170012726 +152000 ekin = 8.52773011311519 | erot = 9.54384337569265 | epot = -72.5282904885591 | etot = -54.4567169997513 +153000 ekin = 8.72920635330005 | erot = 9.04773752673777 | epot = -72.2336608781799 | etot = -54.4567169981421 +154000 ekin = 8.91578242577526 | erot = 8.56683521279765 | epot = -71.9393346351766 | etot = -54.4567169966037 +155000 ekin = 9.08973687645378 | erot = 8.12169369348659 | epot = -71.6681475652115 | etot = -54.4567169952711 +156000 ekin = 9.25347765694827 | erot = 7.72974563990293 | epot = -71.4399402910981 | etot = -54.4567169942469 +157000 ekin = 9.40896984476625 | erot = 7.40429996452383 | epot = -71.2699868028787 | etot = -54.4567169935887 +158000 ekin = 9.55725976319915 | erot = 7.15399036856882 | epot = -71.1679671251158 | etot = -54.4567169933478 +159000 ekin = 9.69799996758358 | erot = 6.98263031177209 | epot = -71.1373472728688 | etot = -54.4567169935132 +160000 ekin = 9.82927262106836 | erot = 6.88943240362223 | epot = -71.175422018748 | etot = -54.4567169940574 +161000 ekin = 9.94752627639203 | erot = 6.86953876421339 | epot = -71.2737820355257 | etot = -54.4567169949203 +162000 ekin = 10.0476688890864 | erot = 6.91484346813018 | epot = -71.4192293532338 | etot = -54.4567169960172 +163000 ekin = 10.1233289285869 | erot = 7.01508857895246 | epot = -71.5951345047758 | etot = -54.4567169972365 +164000 ekin = 10.167286691898 | erot = 7.15919485891927 | epot = -71.7831985492619 | etot = -54.4567169984446 +165000 ekin = 10.172071480185 | erot = 7.33674388087147 | epot = -71.9655323605532 | etot = -54.4567169994967 +166000 ekin = 10.1307061587134 | erot = 7.53947176071279 | epot = -72.1268949196778 | etot = -54.4567170002516 +167000 ekin = 10.0375550044427 | erot = 7.76257261597526 | epot = -72.2568446210092 | etot = -54.4567170005913 +168000 ekin = 9.88919379240196 | erot = 8.00559837771024 | epot = -72.3515091705549 | etot = -54.4567170004427 +169000 ekin = 9.6851801471051 | erot = 8.27274634403696 | epot = -72.4146434909394 | etot = -54.4567169997973 +170000 ekin = 9.42857099718864 | erot = 8.57239606368005 | epot = -72.4576840595931 | etot = -54.4567169987245 +171000 ekin = 9.12604219834733 | erot = 8.91588733602143 | epot = -72.4986465317349 | etot = -54.4567169973661 +172000 ekin = 8.78753113653861 | erot = 9.31569783313623 | epot = -72.5599459655889 | etot = -54.456716995914 +173000 ekin = 8.43073965990155 | erot = 9.78417932410986 | epot = -72.671635978036 | etot = -54.4567169940246 +174000 ekin = 8.08793433498934 | erot = 10.3304999174786 | epot = -72.875151246456 | etot = -54.4567169939881 +175000 ekin = 7.76668155628905 | erot = 10.9530367882572 | epot = -73.1764353387604 | etot = -54.4567169942141 +176000 ekin = 7.47150671335906 | erot = 11.6457657834608 | epot = -73.5739894915295 | etot = -54.4567169947096 +177000 ekin = 7.20629810214911 | erot = 12.399154012461 | epot = -74.0621691100447 | etot = -54.4567169954346 +178000 ekin = 6.9741272880157 | erot = 13.20044277241 | epot = -74.6312870568994 | etot = -54.4567169964737 +179000 ekin = 6.77726137275677 | erot = 14.0344360010767 | epot = -75.2684143712719 | etot = -54.4567169974384 +180000 ekin = 6.61731488748464 | erot = 14.8864655843919 | epot = -75.9604974702674 | etot = -54.4567169983909 +181000 ekin = 6.49550388720072 | erot = 15.7408909287416 | epot = -76.6931118153551 | etot = -54.4567169994128 +182000 ekin = 6.41296392663574 | erot = 16.5825261501 | epot = -77.4522070769509 | etot = -54.4567170002152 +183000 ekin = 6.3709676834719 | erot = 17.3990430380084 | epot = -78.2267277223659 | etot = -54.4567170008855 +184000 ekin = 6.37100453719247 | erot = 18.179602922008 | epot = -79.0073244606508 | etot = -54.4567170014503 +185000 ekin = 6.41457925655592 | erot = 18.9145289221421 | epot = -79.7858251806889 | etot = -54.4567170019908 +186000 ekin = 6.5025855392 | erot = 19.5946185261353 | epot = -80.5539210679827 | etot = -54.4567170026474 +187000 ekin = 6.63421344627452 | erot = 20.2101022369757 | epot = -81.301032686852 | etot = -54.4567170036018 +188000 ekin = 6.80554165522936 | erot = 20.7494117391994 | epot = -82.0116703994567 | etot = -54.456717005028 +189000 ekin = 7.00820348124499 | erot = 21.1981783931206 | epot = -82.6630988813659 | etot = -54.4567170070004 +190000 ekin = 7.22868521932685 | erot = 21.5391098111504 | epot = -83.2245120398911 | etot = -54.4567170094138 +191000 ekin = 7.4477192848795 | erot = 21.7494170056954 | epot = -83.6538533032724 | etot = -54.4567170126975 +192000 ekin = 7.64125751956296 | erot = 21.8048207783503 | epot = -83.9027953123215 | etot = -54.4567170144082 +193000 ekin = 7.78828740685131 | erot = 21.6991673926867 | epot = -83.9441718146326 | etot = -54.4567170150946 +194000 ekin = 7.87257389701823 | erot = 21.4375246080176 | epot = -83.7668155195165 | etot = -54.4567170144808 +195000 ekin = 7.88499447657079 | erot = 21.0374826850393 | epot = -83.3791941740676 | etot = -54.4567170124575 +196000 ekin = 7.82454827833775 | erot = 20.5296762951829 | epot = -82.8109415830013 | etot = -54.4567170094806 +197000 ekin = 7.69767598869928 | erot = 19.9506603805433 | epot = -82.1050533754265 | etot = -54.4567170061839 +198000 ekin = 7.51633971742497 | erot = 19.3369849795458 | epot = -81.3100416995884 | etot = -54.4567170026176 +199000 ekin = 7.29564326176015 | erot = 18.7231663844438 | epot = -80.4755266460848 | etot = -54.4567169998808 +200000 ekin = 7.05165448325543 | erot = 18.1349004645792 | epot = -79.6432719456297 | etot = -54.4567169977951 +201000 ekin = 6.79980702715855 | erot = 17.5878866996147 | epot = -78.8444107231935 | etot = -54.4567169964203 +202000 ekin = 6.55389674542695 | erot = 17.0887428909489 | epot = -78.0993566320958 | etot = -54.45671699572 +203000 ekin = 6.32553934601966 | erot = 16.6359102128837 | epot = -77.4181665545184 | etot = -54.4567169956151 +204000 ekin = 6.12389931338692 | erot = 16.2210487374615 | epot = -76.8016650468575 | etot = -54.4567169960091 +205000 ekin = 5.95555747604073 | erot = 15.8306192384197 | epot = -76.2428937112594 | etot = -54.4567169967989 +206000 ekin = 5.82447629752483 | erot = 15.4475601715693 | epot = -75.7287534669597 | etot = -54.4567169978656 +207000 ekin = 5.73209725915263 | erot = 15.0531052521605 | epot = -75.2419195103738 | etot = -54.4567169990607 +208000 ekin = 5.67763110960507 | erot = 14.6288167787902 | epot = -74.7631648886021 | etot = -54.4567170002068 +209000 ekin = 5.65856116655301 | erot = 14.1588249337465 | epot = -74.2741031014098 | etot = -54.4567170011102 +210000 ekin = 5.6712828663927 | erot = 13.6320871718379 | epot = -73.7600870398326 | etot = -54.456717001602 +211000 ekin = 5.71170580201836 | erot = 13.0442947184104 | epot = -73.2127175220104 | etot = -54.4567170015816 +212000 ekin = 5.77563179366601 | erot = 12.3989793850675 | epot = -72.6313281797795 | etot = -54.456717001046 +213000 ekin = 5.85883529486916 | erot = 11.7074993993304 | epot = -72.0230516942857 | etot = -54.4567170000862 +214000 ekin = 5.95694378807647 | erot = 10.9878661192832 | epot = -71.4015269062099 | etot = -54.4567169988502 +215000 ekin = 6.06530909503383 | erot = 10.2626621519582 | epot = -70.7846882445011 | etot = -54.4567169975091 +216000 ekin = 6.17900319439905 | erot = 9.55646209151467 | epot = -70.1921822821411 | etot = -54.4567169962274 +217000 ekin = 6.29293379836596 | erot = 8.89318379220723 | epot = -69.6428345857192 | etot = -54.456716995146 +218000 ekin = 6.40198693072017 | erot = 8.29373644846285 | epot = -69.1524403735552 | etot = -54.4567169943722 +219000 ekin = 6.50112265239684 | erot = 7.77424405643487 | epot = -68.732083702802 | etot = -54.4567169939703 +220000 ekin = 6.58542599005467 | erot = 7.34501698346264 | epot = -68.3871599674677 | etot = -54.4567169939504 +221000 ekin = 6.6501699004463 | erot = 7.01032033730907 | epot = -68.1172072320272 | etot = -54.4567169942718 +222000 ekin = 6.69094775781919 | erot = 6.76886488024845 | epot = -67.9165296329197 | etot = -54.4567169948521 +223000 ekin = 6.7038957063633 | erot = 6.61485079073525 | epot = -67.7754634926816 | etot = -54.456716995583 +224000 ekin = 6.68598136532833 | erot = 6.53933986021408 | epot = -67.6820382218934 | etot = -54.456716996351 +225000 ekin = 6.63530548008247 | erot = 6.53171636120422 | epot = -67.6237388382973 | etot = -54.4567169970106 +226000 ekin = 6.55135057790799 | erot = 6.58128483353117 | epot = -67.5893524090246 | etot = -54.4567169975854 +227000 ekin = 6.43512370214418 | erot = 6.67791109033852 | epot = -67.5697517904585 | etot = -54.4567169979758 +228000 ekin = 6.28918970974481 | erot = 6.81247705117115 | epot = -67.5583837590923 | etot = -54.4567169981763 +229000 ekin = 6.1175658806069 | erot = 6.9774347779435 | epot = -67.5517176567548 | etot = -54.4567169982044 +230000 ekin = 5.92551276691973 | erot = 7.16674212049638 | epot = -67.5489718855087 | etot = -54.4567169980926 +231000 ekin = 5.71926565756217 | erot = 7.37564891103254 | epot = -67.551631566466 | etot = -54.4567169978713 +232000 ekin = 5.50574389394972 | erot = 7.60035647333841 | epot = -67.5628173648789 | etot = -54.4567169975908 +233000 ekin = 5.29225977426159 | erot = 7.83770399533277 | epot = -67.5866807668658 | etot = -54.4567169972714 +234000 ekin = 5.0862439206851 | erot = 8.08503631201549 | epot = -67.6279972296364 | etot = -54.4567169969359 +235000 ekin = 4.89494104385069 | erot = 8.33999580227168 | epot = -67.6916538427544 | etot = -54.456716996632 +236000 ekin = 4.72509234581344 | erot = 8.60029924339022 | epot = -67.7821085855883 | etot = -54.4567169963846 +237000 ekin = 4.58266021004047 | erot = 8.86357795327799 | epot = -67.9029551595439 | etot = -54.4567169962255 +238000 ekin = 4.47254260204365 | erot = 9.12720418841258 | epot = -68.0564637866342 | etot = -54.456716996178 +239000 ekin = 4.39833350162634 | erot = 9.38820734227972 | epot = -68.2432578401588 | etot = -54.4567169962527 +240000 ekin = 4.36216127770993 | erot = 9.6433463222102 | epot = -68.462224596357 | etot = -54.4567169964369 +241000 ekin = 4.36462932001241 | erot = 9.88937569308729 | epot = -68.710722009799 | etot = -54.4567169966993 +242000 ekin = 4.40486892553622 | erot = 10.1234451005895 | epot = -68.9850310231314 | etot = -54.4567169970057 +243000 ekin = 4.48069651384233 | erot = 10.3436703820966 | epot = -69.2810838932164 | etot = -54.4567169972774 +244000 ekin = 4.58885218173362 | erot = 10.5497495785183 | epot = -69.5953187577336 | etot = -54.4567169974817 +245000 ekin = 4.7252822690641 | erot = 10.7433460022148 | epot = -69.9253452688599 | etot = -54.456716997581 +246000 ekin = 4.88542118269804 | erot = 10.9282390794557 | epot = -70.2703772597261 | etot = -54.4567169975724 +247000 ekin = 5.06442778965484 | erot = 11.1101246208771 | epot = -70.6312694080142 | etot = -54.4567169974822 +248000 ekin = 5.25733886261363 | erot = 11.2960355852754 | epot = -71.0100914452567 | etot = -54.4567169973676 +249000 ekin = 5.45911617615758 | erot = 11.4934186026626 | epot = -71.4092517761299 | etot = -54.4567169973098 +250000 ekin = 5.66458445083205 | erot = 11.7089626303561 | epot = -71.830264078593 | etot = -54.4567169974049 +251000 ekin = 5.86828470151914 | erot = 11.947332082785 | epot = -72.2723337820484 | etot = -54.4567169977442 +252000 ekin = 6.0643012791257 | erot = 12.2100106162496 | epot = -72.7310288937673 | etot = -54.456716998392 +253000 ekin = 6.24616780492437 | erot = 12.4945137484007 | epot = -73.1973985526759 | etot = -54.4567169993509 +254000 ekin = 6.40690922038606 | erot = 12.7941888151781 | epot = -73.6578150361332 | etot = -54.456717000569 +255000 ekin = 6.53938368546832 | erot = 13.0989475895796 | epot = -74.0950482769172 | etot = -54.4567170018693 +256000 ekin = 6.63705992686419 | erot = 13.3969420757732 | epot = -74.4907190057033 | etot = -54.4567170030659 +257000 ekin = 6.6948413285815 | erot = 13.6765522910167 | epot = -74.828110623551 | etot = -54.4567170039528 +258000 ekin = 6.70989585739565 | erot = 13.9284862768506 | epot = -75.0950991385978 | etot = -54.4567170043516 +259000 ekin = 6.68225912100141 | erot = 14.1474604164198 | epot = -75.2864365416593 | etot = -54.456717004238 +260000 ekin = 6.6149269670595 | erot = 14.3327847112012 | epot = -75.4044286819583 | etot = -54.4567170036976 +261000 ekin = 6.51342916846603 | erot = 14.4875948089515 | epot = -75.4577409802865 | etot = -54.456717002869 +262000 ekin = 6.38502298989667 | erot = 14.6177175279221 | epot = -75.4594575197481 | etot = -54.4567170019294 +263000 ekin = 6.23773151259011 | erot = 14.7300999730227 | epot = -75.4245484866719 | etot = -54.4567170010591 +264000 ekin = 6.07942833310978 | erot = 14.8312906384144 | epot = -75.3674359719007 | etot = -54.4567170003765 +265000 ekin = 5.91711592012144 | erot = 14.9263499746133 | epot = -75.3001828946998 | etot = -54.456716999965 +266000 ekin = 5.75647898919375 | erot = 15.0181250690755 | epot = -75.2313210581342 | etot = -54.456716999865 +267000 ekin = 5.60177946975526 | erot = 15.1067951880379 | epot = -75.1652916578609 | etot = -54.4567170000677 +268000 ekin = 5.45615379098988 | erot = 15.189745234935 | epot = -75.1026160264251 | etot = -54.4567170005002 +269000 ekin = 5.32235014694951 | erot = 15.2617179030208 | epot = -75.0407850514111 | etot = -54.4567170014407 +270000 ekin = 5.20387607982583 | erot = 15.3135128498176 | epot = -74.9741059315067 | etot = -54.4567170018633 +271000 ekin = 5.10637822315521 | erot = 15.3372496535188 | epot = -74.9003448785744 | etot = -54.4567170019004 +272000 ekin = 5.03885187481446 | erot = 15.327624841925 | epot = -74.8231937182271 | etot = -54.4567170014876 +273000 ekin = 5.01411589731618 | erot = 15.2821745715634 | epot = -74.7530074694248 | etot = -54.4567170005452 +274000 ekin = 5.04786741773145 | erot = 15.2025250198948 | epot = -74.7071094368927 | etot = -54.4567169992664 +275000 ekin = 5.15594350432475 | erot = 15.0944700838312 | epot = -74.7071305860956 | etot = -54.4567169979397 +276000 ekin = 5.35014893903236 | erot = 14.9659361282781 | epot = -74.7728020645803 | etot = -54.4567169972699 +277000 ekin = 5.63387543033527 | erot = 14.8238652605351 | epot = -74.9144576883626 | etot = -54.4567169974923 +278000 ekin = 5.99920506254099 | erot = 14.6727240463492 | epot = -75.1286461075833 | etot = -54.4567169986931 +279000 ekin = 6.42692112008751 | erot = 14.513699602506 | epot = -75.3973377231584 | etot = -54.4567170005649 +280000 ekin = 6.88964247825144 | erot = 14.3457897766104 | epot = -75.6921492574821 | etot = -54.4567170026203 +281000 ekin = 7.35680808434941 | erot = 14.1678692303649 | epot = -75.9813943196751 | etot = -54.4567170049608 +282000 ekin = 7.79894530205517 | erot = 13.9783131612805 | epot = -76.2339754694448 | etot = -54.4567170061092 +283000 ekin = 8.19329732426299 | erot = 13.7802856701101 | epot = -76.4303000007414 | etot = -54.4567170063683 +284000 ekin = 8.52584895841313 | erot = 13.5821656429363 | epot = -76.5647316071434 | etot = -54.4567170057939 +285000 ekin = 8.79110175655308 | erot = 13.3960594628864 | epot = -76.6438782240431 | etot = -54.4567170046036 +286000 ekin = 8.99062132696362 | erot = 13.2361225163112 | epot = -76.6834608463776 | etot = -54.4567170031028 +287000 ekin = 9.13075096351798 | erot = 13.116415254778 | epot = -76.7038832199022 | etot = -54.4567170016063 +288000 ekin = 9.2201402060807 | erot = 13.0487281533165 | epot = -76.7255853597818 | etot = -54.4567170003847 +289000 ekin = 9.26758159069276 | erot = 13.0407526423211 | epot = -76.7650512326338 | etot = -54.4567169996199 +290000 ekin = 9.28045458789671 | erot = 13.0948897576293 | epot = -76.8320613449156 | etot = -54.4567169993897 +291000 ekin = 9.26388652304975 | erot = 13.2078630291817 | epot = -76.9284665519076 | etot = -54.4567169996761 +292000 ekin = 9.22058026560232 | erot = 13.3711344770738 | epot = -77.0484317430577 | etot = -54.4567170003816 +293000 ekin = 9.15114447320877 | erot = 13.5719438956012 | epot = -77.1798053701816 | etot = -54.4567170013717 +294000 ekin = 9.05470928641046 | erot = 13.7944688657362 | epot = -77.3058951547296 | etot = -54.4567170025829 +295000 ekin = 8.92962793964649 | erot = 14.0209919623835 | epot = -77.4073369057994 | etot = -54.4567170037694 +296000 ekin = 8.77413837931907 | erot = 14.233755611159 | epot = -77.4646109953774 | etot = -54.4567170048993 +297000 ekin = 8.58694141176308 | erot = 14.4156117991042 | epot = -77.4592702167607 | etot = -54.4567170058934 +298000 ekin = 8.36771464082724 | erot = 14.5507736801853 | epot = -77.3752053276863 | etot = -54.4567170066738 +299000 ekin = 8.11757828386985 | erot = 14.6256180333509 | epot = -77.1999133243813 | etot = -54.4567170071606 +300000 ekin = 7.83948860310585 | erot = 14.6295386097215 | epot = -76.9257442201075 | etot = -54.4567170072802 +301000 ekin = 7.53848779196521 | erot = 14.5557753435651 | epot = -76.5509801425169 | etot = -54.4567170069866 +302000 ekin = 7.22172227244577 | erot = 14.4020558262293 | epot = -76.0804951049512 | etot = -54.4567170062762 +303000 ekin = 6.898170015461 | erot = 14.170873945613 | epot = -75.5257609662701 | etot = -54.4567170051961 +304000 ekin = 6.57808261931137 | erot = 13.8692983759016 | epot = -74.9040979990486 | etot = -54.4567170038356 +305000 ekin = 6.2722234776823 | erot = 13.5083194093946 | epot = -74.2372598893895 | etot = -54.4567170023126 +306000 ekin = 5.99103930572871 | erot = 13.1018578904956 | epot = -73.549614196971 | etot = -54.4567170007467 +307000 ekin = 5.74391705619897 | erot = 12.6656285179261 | epot = -72.8662625733666 | etot = -54.4567169992415 +308000 ekin = 5.53864734382477 | erot = 12.2160468439345 | epot = -72.2114111856259 | etot = -54.4567169978666 +309000 ekin = 5.38115498325946 | erot = 11.7690964633918 | epot = -71.6069684433846 | etot = -54.4567169967334 +310000 ekin = 5.27549820636478 | erot = 11.3394194656315 | epot = -71.0716346677326 | etot = -54.4567169957363 +311000 ekin = 5.22401044242898 | erot = 10.9405074525655 | epot = -70.6212348899484 | etot = -54.4567169949538 +312000 ekin = 5.22752009859842 | erot = 10.58378677297 | epot = -70.2680238659752 | etot = -54.4567169944068 +313000 ekin = 5.2855691102471 | erot = 10.278028711995 | epot = -70.0203148163729 | etot = -54.4567169941308 +314000 ekin = 5.39655367391449 | erot = 10.0287341725483 | epot = -69.8820048406328 | etot = -54.45671699417 +315000 ekin = 5.55776516265216 | erot = 9.83752336502832 | epot = -69.8520055222453 | etot = -54.4567169945648 +316000 ekin = 5.76535304575541 | erot = 9.7016458093175 | epot = -69.9237158504148 | etot = -54.4567169953418 +317000 ekin = 6.01426692501147 | erot = 9.61377206322875 | epot = -70.0847559847325 | etot = -54.4567169964923 +318000 ekin = 6.29825476428649 | erot = 9.56224828023903 | epot = -70.3172200424818 | etot = -54.4567169979563 +319000 ekin = 6.60999451535049 | erot = 9.5319755768407 | epot = -70.5986870918048 | etot = -54.4567169996136 +320000 ekin = 6.94141382334492 | erot = 9.50599899524184 | epot = -70.9041298198703 | etot = -54.4567170012835 +321000 ekin = 7.28420684012922 | erot = 9.46773994831762 | epot = -71.2086637911961 | etot = -54.4567170027492 +322000 ekin = 7.63049375596247 | erot = 9.40359379846618 | epot = -71.4908045582248 | etot = -54.4567170037962 +323000 ekin = 7.97350371439743 | erot = 9.30540350739528 | epot = -71.7356242260599 | etot = -54.4567170042672 +324000 ekin = 8.30812216471307 | erot = 9.17221603058585 | epot = -71.9370551994029 | etot = -54.456717004104 +325000 ekin = 8.63115493817483 | erot = 9.01082149334885 | epot = -72.0986934348921 | etot = -54.4567170033684 +326000 ekin = 8.94122829508797 | erot = 8.83486894707444 | epot = -72.2328142443922 | etot = -54.4567170022298 +327000 ekin = 9.23834163996081 | erot = 8.66273411451702 | epot = -72.3577927554029 | etot = -54.4567170009251 +328000 ekin = 9.52317541128336 | erot = 8.51461710980073 | epot = -72.4945095207944 | etot = -54.4567169997103 +329000 ekin = 9.79629908030493 | erot = 8.40945765597971 | epot = -72.6624737351001 | etot = -54.4567169988154 +330000 ekin = 10.0574197993294 | erot = 8.36217436292908 | epot = -72.8763111606755 | etot = -54.4567169984171 +331000 ekin = 10.3047815002041 | erot = 8.38155728442034 | epot = -73.1430557832487 | etot = -54.4567169986243 +332000 ekin = 10.5347934531664 | erot = 8.46897862472524 | epot = -73.4604890773601 | etot = -54.4567169994685 +333000 ekin = 10.7419525181473 | erot = 8.61799790190843 | epot = -73.8166674209546 | etot = -54.4567170008989 +334000 ekin = 10.9191228829944 | erot = 8.81492290907158 | epot = -74.1907627948314 | etot = -54.4567170027654 +335000 ekin = 11.0582310034198 | erot = 9.04039212108807 | epot = -74.5553401293301 | etot = -54.4567170048223 +336000 ekin = 11.1513905495672 | erot = 9.27198870540517 | epot = -74.880096261711 | etot = -54.4567170067386 +337000 ekin = 11.1923691999822 | erot = 9.48771814311757 | epot = -75.1368043512457 | etot = -54.4567170081459 +338000 ekin = 11.1781584914567 | erot = 9.66988639694834 | epot = -75.3047618971217 | etot = -54.4567170087167 +339000 ekin = 11.1102731632004 | erot = 9.80861367328644 | epot = -75.3756038447372 | etot = -54.4567170082504 +340000 ekin = 10.9953796290097 | erot = 9.90409604937516 | epot = -75.3561926851333 | etot = -54.4567170067484 +341000 ekin = 10.8449930881419 | erot = 9.96693425469746 | epot = -75.268644347256 | etot = -54.4567170044166 +342000 ekin = 10.6742553473784 | erot = 10.0163686561569 | epot = -75.1473410051493 | etot = -54.456717001614 +343000 ekin = 10.5000860602698 | erot = 10.0768729195906 | epot = -75.0336759786219 | etot = -54.4567169987615 +344000 ekin = 10.3391511438798 | erot = 10.1739718598944 | epot = -74.9698400000255 | etot = -54.4567169962514 +345000 ekin = 10.2060562002363 | erot = 10.3301918101587 | epot = -74.9929650047806 | etot = -54.4567169943855 +346000 ekin = 10.1120018691461 | erot = 10.5617784620028 | epot = -75.1304973245115 | etot = -54.4567169933625 +347000 ekin = 10.0639419677441 | erot = 10.8764329835346 | epot = -75.3970919445696 | etot = -54.456716993291 +348000 ekin = 10.0641555603058 | erot = 11.272025732448 | epot = -75.7928982869613 | etot = -54.4567169942075 +349000 ekin = 10.1101145524105 | erot = 11.7361477401435 | epot = -76.3029792886416 | etot = -54.4567169960877 +350000 ekin = 10.194582521887 | erot = 12.2464414545059 | epot = -76.8977409752301 | etot = -54.4567169988372 +351000 ekin = 10.3059767731321 | erot = 12.7718298178684 | epot = -77.5345235932654 | etot = -54.4567170022649 +352000 ekin = 10.4291136841201 | erot = 13.274913313952 | epot = -78.1607440041161 | etot = -54.456717006044 +353000 ekin = 10.5464827220696 | erot = 13.7157870243144 | epot = -78.7189867560916 | etot = -54.4567170097076 +354000 ekin = 10.6401081739569 | erot = 14.057229186967 | epot = -79.1540543736257 | etot = -54.4567170127017 +355000 ekin = 10.6938478547038 | erot = 14.2706326977498 | epot = -79.421197566951 | etot = -54.4567170144975 +356000 ekin = 10.6957117760349 | erot = 14.3414067966632 | epot = -79.4938355874434 | etot = -54.4567170147452 +357000 ekin = 10.6396104112845 | erot = 14.2722652226246 | epot = -79.3685926473052 | etot = -54.4567170133961 +358000 ekin = 10.5262520486628 | erot = 14.0832401802021 | epot = -79.0662092386956 | etot = -54.4567170098307 +359000 ekin = 10.3670012344496 | erot = 13.8092169878378 | epot = -78.6329352288622 | etot = -54.4567170065747 +360000 ekin = 10.1730345911639 | erot = 13.4915235481033 | epot = -78.1212751423934 | etot = -54.4567170031263 +361000 ekin = 9.95554687781761 | erot = 13.1714216600725 | epot = -77.5836855379417 | etot = -54.4567170000515 +362000 ekin = 9.72626696401673 | erot = 12.8843171182331 | epot = -77.0673010799944 | etot = -54.4567169977445 +363000 ekin = 9.49594699775478 | erot = 12.6552376501784 | epot = -76.6079016443334 | etot = -54.4567169964002 +364000 ekin = 9.27348051448134 | erot = 12.4966397003761 | epot = -76.226837210883 | etot = -54.4567169960255 +365000 ekin = 9.06556428138691 | erot = 12.408435956081 | epot = -75.9307172339611 | etot = -54.4567169964932 +366000 ekin = 8.87671568778686 | erot = 12.3798183116159 | epot = -75.7132509969826 | etot = -54.4567169975798 +367000 ekin = 8.70950256436292 | erot = 12.3923063931803 | epot = -75.5585259565717 | etot = -54.4567169990284 +368000 ekin = 8.56482533240977 | erot = 12.4233361953079 | epot = -75.4448785283144 | etot = -54.4567170005967 +369000 ekin = 8.44216266248821 | erot = 12.4496962572909 | epot = -75.3485759218773 | etot = -54.4567170020982 +370000 ekin = 8.33975827582798 | erot = 12.4502709028872 | epot = -75.2467461821219 | etot = -54.4567170034067 +371000 ekin = 8.25479796579994 | erot = 12.4078609325617 | epot = -75.1193759028063 | etot = -54.4567170044447 +372000 ekin = 8.1836687896195 | erot = 12.3101981041707 | epot = -74.9505838989413 | etot = -54.4567170051512 +373000 ekin = 8.12237120101005 | erot = 12.150469466894 | epot = -74.7295576733678 | etot = -54.4567170054638 +374000 ekin = 8.06677539354389 | erot = 11.9273562293618 | epot = -74.4508486283267 | etot = -54.456717005421 +375000 ekin = 8.01350111914578 | erot = 11.6453205219606 | epot = -74.1155386458777 | etot = -54.4567170047713 +376000 ekin = 7.96091572449109 | erot = 11.3149868234321 | epot = -73.7326195516342 | etot = -54.4567170037111 +377000 ekin = 7.90852881943222 | erot = 10.9517029979104 | epot = -73.3169488197141 | etot = -54.4567170023715 +378000 ekin = 7.85672904351673 | erot = 10.5738384909382 | epot = -72.8872845353939 | etot = -54.456717000939 +379000 ekin = 7.80630927768835 | erot = 10.2005458441792 | epot = -72.4635721214806 | etot = -54.456716999613 +380000 ekin = 7.75800079079379 | erot = 9.84945299077856 | epot = -72.0641707801124 | etot = -54.4567169985401 +381000 ekin = 7.71644600863279 | erot = 9.53800624562745 | epot = -71.7111692500986 | etot = -54.4567169958383 +382000 ekin = 7.68441527893159 | erot = 9.2783208983659 | epot = -71.4194531731883 | etot = -54.4567169958909 +383000 ekin = 7.65787566183791 | erot = 9.07303517127919 | epot = -71.1876278290995 | etot = -54.4567169959824 +384000 ekin = 7.63460910810437 | erot = 8.92241188986493 | epot = -71.0137379939128 | etot = -54.4567169959435 +385000 ekin = 7.61495351644065 | erot = 8.82611541869655 | epot = -70.8977859308194 | etot = -54.4567169956822 +386000 ekin = 7.60189486281627 | erot = 8.78441843695726 | epot = -70.8430302950001 | etot = -54.4567169952266 +387000 ekin = 7.6004189110324 | erot = 8.79838942462995 | epot = -70.8555253303877 | etot = -54.4567169947253 +388000 ekin = 7.61622683362077 | erot = 8.86894752211266 | epot = -70.9418913501425 | etot = -54.4567169944091 +389000 ekin = 7.65411397461101 | erot = 8.99508106939632 | epot = -71.1059120385254 | etot = -54.4567169945181 +390000 ekin = 7.71640194413762 | erot = 9.17181221608524 | epot = -71.3449311554783 | etot = -54.4567169952555 +391000 ekin = 7.80179289421792 | erot = 9.38846927313518 | epot = -71.6469791640467 | etot = -54.4567169966936 +392000 ekin = 7.90489667240656 | erot = 9.62803617098395 | epot = -71.9896498421597 | etot = -54.4567169987692 +393000 ekin = 8.01656398897941 | erot = 9.86778742621825 | epot = -72.3410684164707 | etot = -54.456717001273 +394000 ekin = 8.12500523168231 | erot = 10.0813107732258 | epot = -72.6630330087845 | etot = -54.4567170038763 +395000 ekin = 8.21751488333194 | erot = 10.2416672650839 | epot = -72.915899154609 | etot = -54.4567170061932 +396000 ekin = 8.28249369762926 | erot = 10.3253499492638 | epot = -73.0645606546967 | etot = -54.4567170078036 +397000 ekin = 8.31139266032575 | erot = 10.315944912881 | epot = -73.0840545817406 | etot = -54.4567170085339 +398000 ekin = 8.30021982541605 | erot = 10.206034771068 | epot = -72.9629716046318 | etot = -54.4567170081478 +399000 ekin = 8.25031816200888 | erot = 9.99940615795296 | epot = -72.7064413267651 | etot = -54.4567170068033 +400000 ekin = 8.16827445227822 | erot = 9.70970155030778 | epot = -72.3346930072165 | etot = -54.4567170046305 +401000 ekin = 8.06453103741756 | erot = 9.35834706106926 | epot = -71.8795951005915 | etot = -54.4567170021047 +402000 ekin = 7.95192509945215 | erot = 8.9720246874988 | epot = -71.3806667861483 | etot = -54.4567169991973 +403000 ekin = 7.84555125758116 | erot = 8.5797180293817 | epot = -70.8819862834035 | etot = -54.4567169964406 +404000 ekin = 7.76002341839185 | erot = 8.20898478879149 | epot = -70.4257252013545 | etot = -54.4567169941711 +405000 ekin = 7.7073293183604 | erot = 7.88377510171153 | epot = -70.04782141242 | etot = -54.4567169923481 +406000 ekin = 7.69678612080548 | erot = 7.62266799266178 | epot = -69.7761711045927 | etot = -54.4567169911254 +407000 ekin = 7.73513354697874 | erot = 7.43808993656983 | epot = -69.6299404740827 | etot = -54.4567169905341 +408000 ekin = 7.8257165724106 | erot = 7.33617130723373 | epot = -69.6186048702056 | etot = -54.4567169905613 +409000 ekin = 7.9684496970445 | erot = 7.31680539063865 | epot = -69.7419720788775 | etot = -54.4567169911943 +410000 ekin = 8.15983887505972 | erot = 7.37383443939713 | epot = -69.9903903068714 | etot = -54.4567169924145 +411000 ekin = 8.39302325865334 | erot = 7.4953976334531 | epot = -70.345137886285 | etot = -54.4567169941786 +412000 ekin = 8.65789214072952 | erot = 7.66460030904632 | epot = -70.7792094461696 | etot = -54.4567169963938 +413000 ekin = 8.94143674964152 | erot = 7.86072523711258 | epot = -71.2588789856408 | etot = -54.4567169988867 +414000 ekin = 9.2285627397849 | erot = 8.06118997496099 | epot = -71.7464697161277 | etot = -54.4567170013818 +415000 ekin = 9.50353222597935 | erot = 8.24426927837358 | epot = -72.2045185078814 | etot = -54.4567170035285 +416000 ekin = 9.75196200032584 | erot = 8.3922487405301 | epot = -72.6009277458387 | etot = -54.4567170049828 +417000 ekin = 9.96294493861504 | erot = 8.4942852221574 | epot = -72.9139471663141 | etot = -54.4567170055416 +418000 ekin = 10.1306180934849 | erot = 8.54795226111009 | epot = -73.1352873597258 | etot = -54.4567170051309 +419000 ekin = 10.2546096453467 | erot = 8.55936156101576 | epot = -73.2706882103111 | etot = -54.4567170039486 +420000 ekin = 10.3392413847909 | erot = 8.5415094684924 | epot = -73.3374678555834 | etot = -54.4567170023001 +421000 ekin = 10.3918587231878 | erot = 8.51150598433204 | epot = -73.3600817080286 | etot = -54.4567170005087 +422000 ekin = 10.420878514384 | erot = 8.48778665542919 | epot = -73.3653821686562 | etot = -54.456716998843 +423000 ekin = 10.434035033694 | erot = 8.48770021699399 | epot = -73.3784522482256 | etot = -54.4567169975376 +424000 ekin = 10.4370437707889 | erot = 8.52571262941259 | epot = -73.4194733968352 | etot = -54.4567169966337 +425000 ekin = 10.4323779106206 | erot = 8.61252848638848 | epot = -73.5016237919832 | etot = -54.4567173949741 +426000 ekin = 10.102769114069 | erot = 8.3108489099065 | epot = -72.8703349960252 | etot = -54.4567169720496 +427000 ekin = 10.5737761012436 | erot = 8.79661991597064 | epot = -73.8271134052581 | etot = -54.4567173880439 +428000 ekin = 10.6073086148571 | erot = 9.02815734229429 | epot = -74.0921832808582 | etot = -54.4567173237068 +429000 ekin = 10.5962992474403 | erot = 9.29502326253689 | epot = -74.3480398354735 | etot = -54.4567173254963 +430000 ekin = 10.5389640746102 | erot = 9.58950094092139 | epot = -74.5851823430198 | etot = -54.4567173274882 +431000 ekin = 10.424560070762 | erot = 9.89254945457633 | epot = -74.7738268547395 | etot = -54.4567173294012 +432000 ekin = 10.2456183701252 | erot = 10.1831375483455 | epot = -74.8854732493789 | etot = -54.4567173309082 +433000 ekin = 10.0001839880952 | erot = 10.4408608802982 | epot = -74.8977622000937 | etot = -54.4567173317003 +434000 ekin = 9.69355282026506 | erot = 10.6487620299475 | epot = -74.7990321817772 | etot = -54.4567173315646 +435000 ekin = 9.33897175582479 | erot = 10.7957385369256 | epot = -74.5914276232058 | etot = -54.4567173304554 +436000 ekin = 8.95691803308959 | erot = 10.8779295163446 | epot = -74.2915648779558 | etot = -54.4567173285216 +437000 ekin = 8.57292089770475 | erot = 10.8987288383945 | epot = -73.9283670621729 | etot = -54.4567173260737 +438000 ekin = 8.21432291140729 | erot = 10.8675107992394 | epot = -73.5385510341416 | etot = -54.4567173234949 +439000 ekin = 7.90671191649818 | erot = 10.7975744645327 | epot = -73.1610037021698 | etot = -54.4567173211389 +440000 ekin = 7.67083057757437 | erot = 10.704001256365 | epot = -72.8315491531841 | etot = -54.4567173192447 +441000 ekin = 7.52056261879319 | erot = 10.6019893788256 | epot = -72.5792693155341 | etot = -54.4567173179153 +442000 ekin = 7.46221677066932 | erot = 10.5058719364384 | epot = -72.4248060242437 | etot = -54.456717317136 +443000 ekin = 7.49495713473312 | erot = 10.4286506059643 | epot = -72.3803250575354 | etot = -54.456717316838 +444000 ekin = 7.61199665329081 | erot = 10.3816668192493 | epot = -72.4503807894868 | etot = -54.4567173169467 +445000 ekin = 7.80212113163771 | erot = 10.3740565458196 | epot = -72.6328949948784 | etot = -54.4567173174211 +446000 ekin = 8.05121208711611 | erot = 10.4118503345054 | epot = -72.9197797398638 | etot = -54.4567173182423 +447000 ekin = 8.34364339005653 | erot = 10.4968771153949 | epot = -73.2972378248907 | etot = -54.4567173194392 +448000 ekin = 8.66325116931131 | erot = 10.625662516794 | epot = -73.7456310070801 | etot = -54.4567173209747 +449000 ekin = 8.99432108685695 | erot = 10.7889809207854 | epot = -74.2400193304181 | etot = -54.4567173227757 +450000 ekin = 9.32245948923829 | erot = 10.9722541224504 | epot = -74.751430936397 | etot = -54.4567173247083 +451000 ekin = 9.63536145904856 | erot = 11.156898532641 | epot = -75.2489773182818 | etot = -54.4567173265923 +452000 ekin = 9.92347885289157 | erot = 11.3224562063112 | epot = -75.7026523874263 | etot = -54.4567173282236 +453000 ekin = 10.1805354635941 | erot = 11.4491361056663 | epot = -76.0863888986956 | etot = -54.4567173294351 +454000 ekin = 10.4037376220791 | erot = 11.5201500068692 | epot = -76.3806049590792 | etot = -54.4567173301309 +455000 ekin = 10.5935799379761 | erot = 11.5233605384503 | epot = -76.5736578067353 | etot = -54.4567173303089 +456000 ekin = 10.7532157912851 | erot = 11.4519857883943 | epot = -76.6619189097318 | etot = -54.4567173300525 +457000 ekin = 10.8874528211754 | erot = 11.3044013916463 | epot = -76.6485715423183 | etot = -54.4567173294966 +458000 ekin = 11.001535672013 | erot = 11.0833330749799 | epot = -76.5415860757935 | etot = -54.4567173288006 +459000 ekin = 11.0999386292817 | erot = 10.7947718565368 | epot = -76.3514278139082 | etot = -54.4567173280897 +460000 ekin = 11.1853921968857 | erot = 10.4469386378857 | epot = -76.0890481622364 | etot = -54.456717327465 +461000 ekin = 11.2582527529505 | erot = 10.0494375630704 | epot = -75.7644076429835 | etot = -54.4567173269627 +462000 ekin = 11.3163535530699 | erot = 9.61273056585407 | epot = -75.3858014455075 | etot = -54.4567173265835 +463000 ekin = 11.3552901634218 | erot = 9.1478274108088 | epot = -74.959834900532 | etot = -54.4567173263014 +464000 ekin = 11.3690501275205 | erot = 8.66606699696608 | epot = -74.4918344505474 | etot = -54.4567173260608 +465000 ekin = 11.3509395537084 | erot = 8.17907283457056 | epot = -73.9867297140534 | etot = -54.4567173257744 +466000 ekin = 11.2946941726397 | erot = 7.69877194993406 | epot = -73.4501834479707 | etot = -54.4567173253969 +467000 ekin = 11.1954789031865 | erot = 7.23723472359684 | epot = -72.889430951676 | etot = -54.4567173248926 +468000 ekin = 11.0507711892589 | erot = 6.80628316339318 | epot = -72.3137716769111 | etot = -54.456717324259 +469000 ekin = 10.8610622879329 | erot = 6.41684853511032 | epot = -71.7346281465611 | etot = -54.4567173235179 +470000 ekin = 10.6303293037452 | erot = 6.07816222727495 | epot = -71.1652088537213 | etot = -54.4567173227011 +471000 ekin = 10.3662986164649 | erot = 5.79695153505929 | epot = -70.6199674733634 | etot = -54.4567173218392 +472000 ekin = 10.0804738216169 | erot = 5.57685091063635 | epot = -70.1140420532125 | etot = -54.4567173209592 +473000 ekin = 9.78780661767614 | erot = 5.41818349563098 | epot = -69.6627074333982 | etot = -54.4567173200911 +474000 ekin = 9.50580460754672 | erot = 5.31815275508718 | epot = -69.2806746819342 | etot = -54.4567173193003 +475000 ekin = 9.25291327929457 | erot = 5.27138134030385 | epot = -68.9810119382783 | etot = -54.4567173186798 +476000 ekin = 9.04625597797249 | erot = 5.27069575628468 | epot = -68.773669052586 | etot = -54.4567173183288 +477000 ekin = 8.89916818083064 | erot = 5.30806481991686 | epot = -68.6639503190668 | etot = -54.4567173183193 +478000 ekin = 8.81917608291934 | erot = 5.37558721489192 | epot = -68.6514806164727 | etot = -54.4567173186615 +479000 ekin = 8.80688801078544 | erot = 5.46634570345682 | epot = -68.729951033573 | etot = -54.4567173193307 +480000 ekin = 8.85595772732357 | erot = 5.57491529290513 | epot = -68.8875903404655 | etot = -54.4567173202368 +481000 ekin = 8.9542741130118 | erot = 5.69752640400347 | epot = -69.108517838353 | etot = -54.4567173213377 +482000 ekin = 9.0851963959233 | erot = 5.83169305185317 | epot = -69.3736067703566 | etot = -54.4567173225801 +483000 ekin = 9.22914118620107 | erot = 5.97559221268723 | epot = -69.6614507227971 | etot = -54.4567173239088 +484000 ekin = 9.3652821454577 | erot = 6.12746790494848 | epot = -69.9494673756554 | etot = -54.4567173252492 +485000 ekin = 9.47329519940104 | erot = 6.28524325030241 | epot = -70.2152557762067 | etot = -54.4567173265033 +486000 ekin = 9.53507247962912 | erot = 6.44644236438812 | epot = -70.4382321715783 | etot = -54.4567173275611 +487000 ekin = 9.53625700454616 | erot = 6.60839833383176 | epot = -70.6013726667003 | etot = -54.4567173283224 +488000 ekin = 9.46740386001155 | erot = 6.7686126489044 | epot = -70.692733837639 | etot = -54.456717328723 +489000 ekin = 9.32459963448959 | erot = 6.92506407616445 | epot = -70.7063810394037 | etot = -54.4567173287496 +490000 ekin = 9.10947948779674 | erot = 7.07631880463358 | epot = -70.642515620872 | etot = -54.4567173284416 +491000 ekin = 8.82889148608559 | erot = 7.22129660537944 | epot = -70.5069054189546 | etot = -54.4567173274895 +492000 ekin = 8.4962875622067 | erot = 7.35787986415986 | epot = -70.3108847533115 | etot = -54.456717326945 +493000 ekin = 8.12488660028817 | erot = 7.48347573766635 | epot = -70.0650796642411 | etot = -54.4567173262866 +494000 ekin = 7.72897177736132 | erot = 7.59497930547726 | epot = -69.7806684084012 | etot = -54.4567173255626 +495000 ekin = 7.32471897790911 | erot = 7.68843463889095 | epot = -69.469870936463 | etot = -54.4567173196629 +496000 ekin = 6.87941085033666 | erot = 7.73484184190264 | epot = -69.0709701954428 | etot = -54.4567175032035 +497000 ekin = 6.10739678417312 | erot = 7.42313588089451 | epot = -67.9872498480863 | etot = -54.4567171830187 +498000 ekin = 6.8219211726194 | erot = 7.452484020774 | epot = -68.7311226730858 | etot = -54.4567174796924 +499000 ekin = 6.94584861699242 | erot = 7.49830975479282 | epot = -68.9008757168133 | etot = -54.456717345028 +500000 ekin = 6.96878886920507 | erot = 7.49013442211219 | epot = -68.9156406384771 | etot = -54.4567173471599 +501000 ekin = 7.01883264694271 | erot = 7.44447241972525 | epot = -68.9200224127091 | etot = -54.4567173460412 +502000 ekin = 7.10336336312501 | erot = 7.36823892373933 | epot = -68.9283196315699 | etot = -54.4567173447056 +503000 ekin = 7.2289928990578 | erot = 7.27372377747254 | epot = -68.9594340197928 | etot = -54.4567173432625 +504000 ekin = 7.4005994068373 | erot = 7.17755657732697 | epot = -69.0348733260256 | etot = -54.4567173418614 +505000 ekin = 7.62076916489943 | erot = 7.09828995867377 | epot = -69.1757764642378 | etot = -54.4567173406646 +506000 ekin = 7.88922231362651 | erot = 7.05443045706273 | epot = -69.4003701105027 | etot = -54.4567173398134 +507000 ekin = 8.20252308360148 | erot = 7.06244306986031 | epot = -69.7216834928712 | etot = -54.4567173394094 +508000 ekin = 8.55418648389005 | erot = 7.13501434822763 | epot = -70.1459181716127 | etot = -54.456717339495 +509000 ekin = 8.93520489703948 | erot = 7.27978431320932 | epot = -70.6717065503033 | etot = -54.4567173400545 +510000 ekin = 9.33488714865777 | erot = 7.49865655844548 | epot = -71.2902610481323 | etot = -54.4567173410291 +511000 ekin = 9.74177952549099 | erot = 7.7876981022302 | epot = -71.9861949700651 | etot = -54.4567173423439 +512000 ekin = 10.1443709695663 | erot = 8.13755539116802 | epot = -72.7386437046674 | etot = -54.456717343933 +513000 ekin = 10.5313274213558 | erot = 8.5342579999187 | epot = -73.5223027670323 | etot = -54.4567173457578 +514000 ekin = 10.8911959115654 | erot = 8.96029115458747 | epot = -74.3082044139355 | etot = -54.4567173477827 +515000 ekin = 11.2118380805567 | erot = 9.39590833077182 | epot = -75.0644637612635 | etot = -54.456717349935 +516000 ekin = 11.4801433363293 | erot = 9.82076307115846 | epot = -75.7576237595405 | etot = -54.4567173520528 +517000 ekin = 11.6825679425294 | erot = 10.2159470150834 | epot = -76.3552323114897 | etot = -54.4567173538768 +518000 ekin = 11.8066633107561 | erot = 10.5663069186954 | epot = -76.8296875845688 | etot = -54.4567173551172 +519000 ekin = 11.8431596193449 | erot = 10.8625837428753 | epot = -77.1624607177696 | etot = -54.4567173555494 +520000 ekin = 11.7878285859662 | erot = 11.1027186624689 | epot = -77.3472646035601 | etot = -54.456717355125 +521000 ekin = 11.6422563220656 | erot = 11.2918969270452 | epot = -77.3908706030577 | etot = -54.4567173539469 +522000 ekin = 11.4135745678826 | erot = 11.4412270159144 | epot = -77.3115189360506 | etot = -54.4567173522537 +523000 ekin = 11.1132889182013 | erot = 11.565401362665 | epot = -77.1354076312099 | etot = -54.4567173503435 +524000 ekin = 10.7556171647493 | erot = 11.6798233409133 | epot = -76.89215785419 | etot = -54.4567173485274 +525000 ekin = 10.3557495856454 | erot = 11.7976048718282 | epot = -76.6100718045622 | etot = -54.4567173470886 +526000 ekin = 9.92830200952678 | erot = 11.9267761658672 | epot = -76.3117955216386 | etot = -54.4567173462447 +527000 ekin = 9.4861760916393 | erot = 12.0681058739526 | epot = -76.0109993116997 | etot = -54.4567173461077 +528000 ekin = 9.04001720130084 | erot = 12.2139837697124 | epot = -75.7107183176547 | etot = -54.4567173466414 +529000 ekin = 8.59838558982515 | erot = 12.3488494507761 | epot = -75.4039523882436 | etot = -54.4567173476424 +530000 ekin = 8.16860222530235 | erot = 12.4514559330934 | epot = -75.0767755071576 | etot = -54.4567173487618 +531000 ekin = 7.75801650618655 | erot = 12.4988074604703 | epot = -74.7135413162482 | etot = -54.4567173495913 +532000 ekin = 7.37526556650152 | erot = 12.4710301212426 | epot = -74.3030130375125 | etot = -54.4567173497683 +533000 ekin = 7.03105781111155 | erot = 12.355970528863 | epot = -73.8437456890665 | etot = -54.4567173490919 +534000 ekin = 6.73815971498395 | erot = 12.1522682791501 | epot = -73.3471453417086 | etot = -54.4567173475745 +535000 ekin = 6.51053456919657 | erot = 11.8701146968309 | epot = -72.8373666114534 | etot = -54.456717345426 +536000 ekin = 6.36183924354587 | erot = 11.5296683851323 | epot = -72.348224971669 | etot = -54.4567173429908 +537000 ekin = 6.30361425977092 | erot = 11.1591555752721 | epot = -71.9194871756111 | etot = -54.4567173405681 +538000 ekin = 6.34347309062687 | erot = 10.7899247971594 | epot = -71.5901152265502 | etot = -54.456717338764 +539000 ekin = 6.48353756609274 | erot = 10.448864772999 | epot = -71.3891196768483 | etot = -54.4567173377565 +540000 ekin = 6.71929044884142 | erot = 10.1573936013011 | epot = -71.3334013878978 | etot = -54.4567173377553 +541000 ekin = 7.03900384377628 | erot = 9.92878251409714 | epot = -71.4245036967232 | etot = -54.4567173388497 +542000 ekin = 7.42390727691472 | erot = 9.76658171325418 | epot = -71.6472063311494 | etot = -54.4567173409805 +543000 ekin = 7.84922333880294 | erot = 9.66443151246169 | epot = -71.9703721951897 | etot = -54.4567173439251 +544000 ekin = 8.28608576855171 | erot = 9.60741387125949 | epot = -72.3502169871298 | etot = -54.4567173473186 +545000 ekin = 8.70416168565093 | erot = 9.5748381917973 | epot = -72.7357172281471 | etot = -54.4567173506988 +546000 ekin = 9.07464757513591 | erot = 9.54408103804464 | epot = -73.0754459667738 | etot = -54.4567173535932 +547000 ekin = 9.3731666291265 | erot = 9.49472293137369 | epot = -73.3246069161143 | etot = -54.4567173556141 +548000 ekin = 9.58208685808983 | erot = 9.41206012908931 | epot = -73.450864343719 | etot = -54.4567173565398 +549000 ekin = 9.69189882138825 | erot = 9.2892089381751 | epot = -73.4378251159085 | etot = -54.4567173563452 +550000 ekin = 9.70150390326669 | erot = 9.12788542700221 | epot = -73.2861066853078 | etot = -54.4567173550388 +551000 ekin = 9.61749941014082 | erot = 8.93692851360498 | epot = -73.0111452769413 | etot = -54.4567173531955 +552000 ekin = 9.45272119087804 | erot = 8.7288749611758 | epot = -72.6383135030083 | etot = -54.4567173509545 +553000 ekin = 9.22440824207828 | erot = 8.51841746658326 | epot = -72.199543057248 | etot = -54.4567173485864 +554000 ekin = 8.95232614946946 | erot = 8.32031677004921 | epot = -71.7293602658114 | etot = -54.4567173462927 +555000 ekin = 8.65710798386219 | erot = 8.14801655131682 | epot = -71.2618418793792 | etot = -54.4567173442002 +556000 ekin = 8.35889174137027 | erot = 8.01297313100488 | epot = -70.8285822147525 | etot = -54.4567173423774 +557000 ekin = 8.07627835317248 | erot = 7.92452278401225 | epot = -70.4575184780337 | etot = -54.456717340849 +558000 ekin = 7.82557556425423 | erot = 7.89005526871244 | epot = -70.1723481725976 | etot = -54.4567173396309 +559000 ekin = 7.62022949923433 | erot = 7.9151997742857 | epot = -69.9921466122684 | etot = -54.4567173387483 +560000 ekin = 7.47037167198336 | erot = 8.00382469731386 | epot = -69.9309137075372 | etot = -54.45671733824 +561000 ekin = 7.3824437430579 | erot = 8.1577660602575 | epot = -69.9969271414742 | etot = -54.4567173381588 +562000 ekin = 7.35891939627435 | erot = 8.37634747918822 | epot = -70.1919842140091 | etot = -54.4567173385465 +563000 ekin = 7.39821090242522 | erot = 8.65591018978209 | epot = -70.5108384316117 | etot = -54.4567173394044 +564000 ekin = 7.49490249873523 | erot = 8.98967393472835 | epot = -70.9412937741221 | etot = -54.4567173406586 +565000 ekin = 7.64044839043029 | erot = 9.3684279189398 | epot = -71.4655936514438 | etot = -54.4567173420737 +566000 ekin = 7.82436206842929 | erot = 9.78146009418592 | epot = -72.0625395062585 | etot = -54.4567173436433 +567000 ekin = 8.03570817671654 | erot = 10.2171991122977 | epot = -72.7096246341256 | etot = -54.4567173451114 +568000 ekin = 8.26450258147394 | erot = 10.6646881726335 | epot = -73.3859081005311 | etot = -54.4567173464237 +569000 ekin = 8.50263013239494 | erot = 11.1136558316471 | epot = -74.0730033116448 | etot = -54.4567173476028 +570000 ekin = 8.74345958959075 | erot = 11.5533265255301 | epot = -74.7535034642607 | etot = -54.4567173491399 +571000 ekin = 8.98083952020821 | erot = 11.9715855040633 | epot = -75.4091423755824 | etot = -54.4567173513109 +572000 ekin = 9.20828931136966 | erot = 12.3553438318268 | epot = -76.0203504955519 | etot = -54.4567173523555 +573000 ekin = 9.42090854110721 | erot = 12.6948199769556 | epot = -76.5724458709036 | etot = -54.4567173528408 +574000 ekin = 9.61857732717745 | erot = 12.9876096044057 | epot = -77.0629042836973 | etot = -54.4567173521141 +575000 ekin = 9.80559233525979 | erot = 13.2418166844513 | epot = -77.5041263702044 | etot = -54.4567173504934 +576000 ekin = 9.99035771755662 | erot = 13.4731869806674 | epot = -77.9202620466551 | etot = -54.4567173484311 +577000 ekin = 10.1835632722247 | erot = 13.700252686708 | epot = -78.3405333056113 | etot = -54.4567173466786 +578000 ekin = 10.395375100666 | erot = 13.9378911113993 | epot = -78.7899835575509 | etot = -54.4567173454857 +579000 ekin = 10.6324997791282 | erot = 14.1944325431012 | epot = -79.2836496675446 | etot = -54.4567173453152 +580000 ekin = 10.895796940664 | erot = 14.4694129346651 | epot = -79.8219272216207 | etot = -54.4567173462917 +581000 ekin = 11.1787341118753 | erot = 14.7532777796984 | epot = -80.3887292399888 | etot = -54.4567173484151 +582000 ekin = 11.466833292332 | erot = 15.0284724124371 | epot = -80.9520230561641 | etot = -54.4567173513951 +583000 ekin = 11.7383428294357 | erot = 15.2728618931496 | epot = -81.4679220774621 | etot = -54.4567173548768 +584000 ekin = 11.9664778295303 | erot = 15.4633320551032 | epot = -81.8865272429157 | etot = -54.4567173582823 +585000 ekin = 12.1233962794696 | erot = 15.5801019753539 | epot = -82.1602156157369 | etot = -54.4567173609133 +586000 ekin = 12.1854288034105 | erot = 15.6113292070309 | epot = -82.2534753725822 | etot = -54.4567173621408 +587000 ekin = 12.1382875982287 | erot = 15.5565429926688 | epot = -82.1515479525323 | etot = -54.4567173616348 +588000 ekin = 11.9805672635908 | erot = 15.4274086012425 | epot = -81.8646932243601 | etot = -54.4567173595268 +589000 ekin = 11.7241953475014 | erot = 15.2450549080848 | epot = -81.4259676119825 | etot = -54.4567173563962 +590000 ekin = 11.3915332486304 | erot = 15.0345988268882 | epot = -80.8828494285741 | etot = -54.4567173530556 +591000 ekin = 11.0101533181064 | erot = 14.8188164822634 | epot = -80.2856871505942 | etot = -54.4567173502244 +592000 ekin = 10.6073077807329 | erot = 14.6133535707874 | epot = -79.6773786997805 | etot = -54.4567173482602 +593000 ekin = 10.2061141300746 | erot = 14.4250491600689 | epot = -79.0878806372491 | etot = -54.4567173471056 +594000 ekin = 9.8243391782238 | erot = 14.2531987869314 | epot = -78.534255311642 | etot = -54.4567173464868 +595000 ekin = 9.47512062808258 | erot = 14.0920125306519 | epot = -78.0238505049153 | etot = -54.4567173461808 +596000 ekin = 9.16819158314277 | erot = 13.9323441617422 | epot = -77.5572530910253 | etot = -54.4567173461403 +597000 ekin = 8.91059203427263 | erot = 13.7621053819225 | epot = -77.1294147626067 | etot = -54.4567173464115 +598000 ekin = 8.7067730827948 | erot = 13.5663641000571 | epot = -76.7298545298322 | etot = -54.4567173469804 +599000 ekin = 8.55852376879638 | erot = 13.3285545478083 | epot = -76.3437956642939 | etot = -54.4567173476893 +600000 ekin = 8.46506569146732 | erot = 13.0361676653363 | epot = -75.957950704708 | etot = -54.4567173479044 +601000 ekin = 8.42303295999629 | erot = 12.6870523997733 | epot = -75.5668027085597 | etot = -54.4567173487902 +602000 ekin = 8.42685459628099 | erot = 12.2732861398469 | epot = -75.1568580851668 | etot = -54.4567173490389 +603000 ekin = 8.46950143052246 | erot = 11.797057152529 | epot = -74.7232759317285 | etot = -54.4567173486771 +604000 ekin = 8.54270518563639 | erot = 11.2713924783248 | epot = -74.2708150118271 | etot = -54.4567173478659 +605000 ekin = 8.6372873366298 | erot = 10.7173462217388 | epot = -73.81135090518 | etot = -54.4567173468114 +606000 ekin = 8.74373801577756 | erot = 10.1602725630418 | epot = -73.3607279245054 | etot = -54.456717345686 +607000 ekin = 8.85303389946066 | erot = 9.62621357889553 | epot = -72.9359648229882 | etot = -54.456717344632 +608000 ekin = 8.95757126306202 | erot = 9.13896619785316 | epot = -72.5532548046045 | etot = -54.4567173436894 +609000 ekin = 9.05196680864353 | erot = 8.71829532643352 | epot = -72.2269794780304 | etot = -54.4567173429533 +610000 ekin = 9.13352888579933 | erot = 8.37856547529385 | epot = -71.9688117034023 | etot = -54.4567173423091 +611000 ekin = 9.20215106470486 | erot = 8.12901246860289 | epot = -71.7878808752354 | etot = -54.4567173419276 +612000 ekin = 9.25956583878083 | erot = 7.97314000871177 | epot = -71.6894231893825 | etot = -54.4567173418899 +613000 ekin = 9.30811487221598 | erot = 7.90851279250858 | epot = -71.6733450070229 | etot = -54.4567173422983 +614000 ekin = 9.34927530412252 | erot = 7.92684519060762 | epot = -71.7328378379656 | etot = -54.4567173432355 +615000 ekin = 9.38237013823359 | erot = 8.01433182907842 | epot = -71.8534193119359 | etot = -54.4567173446239 +616000 ekin = 9.40383195120778 | erot = 8.15304439800148 | epot = -72.0135936957659 | etot = -54.4567173465567 +617000 ekin = 9.40773875972861 | erot = 8.32048130516021 | epot = -72.1849374136101 | etot = -54.4567173487212 +618000 ekin = 9.38718282197416 | erot = 8.49205380139463 | epot = -72.3359539741626 | etot = -54.4567173507938 +619000 ekin = 9.33634137208887 | erot = 8.64410576159845 | epot = -72.4371644860946 | etot = -54.4567173524073 +620000 ekin = 9.25274239709628 | erot = 8.75706693535131 | epot = -72.4665266856836 | etot = -54.456717353236 +621000 ekin = 9.13908734782551 | erot = 8.81838549167825 | epot = -72.4141901925815 | etot = -54.4567173530778 +622000 ekin = 9.00413159187232 | erot = 8.82453847241603 | epot = -72.2853874161967 | etot = -54.4567173519084 +623000 ekin = 8.86237387264741 | erot = 8.7815904437476 | epot = -72.100681665748 | etot = -54.456717349353 +624000 ekin = 8.73233250271996 | erot = 8.70601363408245 | epot = -71.8950634838493 | etot = -54.4567173470468 +625000 ekin = 8.63352260272379 | erot = 8.61836006913258 | epot = -71.7086000163641 | etot = -54.4567173445077 +626000 ekin = 8.58515687060557 | erot = 8.54022417073196 | epot = -71.5820983834407 | etot = -54.4567173421031 +627000 ekin = 8.60386594899659 | erot = 8.49340879469285 | epot = -71.5539920838688 | etot = -54.4567173401793 +628000 ekin = 8.7012527296389 | erot = 8.49697729760367 | epot = -71.6549473663074 | etot = -54.4567173390648 +629000 ekin = 8.88211046285069 | erot = 8.5641034304371 | epot = -71.9029312321927 | etot = -54.4567173389049 +630000 ekin = 9.14246131283763 | erot = 8.70144773180668 | epot = -72.300626384512 | etot = -54.4567173398677 +631000 ekin = 9.46837458093943 | erot = 8.90764779898328 | epot = -72.8327397225162 | etot = -54.4567173425934 +632000 ekin = 9.83312177173637 | erot = 9.17246776667656 | epot = -73.4623068842293 | etot = -54.4567173458164 +633000 ekin = 10.2047873751213 | erot = 9.47797241849136 | epot = -74.1394771430748 | etot = -54.4567173494621 +634000 ekin = 10.5489934613266 | erot = 9.80262636497442 | epot = -74.8083371791868 | etot = -54.4567173528857 +635000 ekin = 10.8335202630288 | erot = 10.125865527331 | epot = -75.4161031457917 | etot = -54.4567173554318 +636000 ekin = 11.0335668276709 | erot = 10.4324958345062 | epot = -75.9227800187378 | etot = -54.4567173565607 +637000 ekin = 11.1356918483499 | erot = 10.715848515948 | epot = -76.3082577206512 | etot = -54.4567173563533 +638000 ekin = 11.1388069575963 | erot = 10.9775008619026 | epot = -76.573025174505 | etot = -54.456717355006 +639000 ekin = 11.0524003327436 | erot = 11.2253769821821 | epot = -76.7344946679223 | etot = -54.4567173529966 +640000 ekin = 10.8928630382816 | erot = 11.4709640829692 | epot = -76.8205444720415 | etot = -54.4567173507906 +641000 ekin = 10.6795161167761 | erot = 11.7265694567109 | epot = -76.8628029221936 | etot = -54.4567173487066 +642000 ekin = 10.431652152028 | erot = 12.0033863745235 | epot = -76.8917558734979 | etot = -54.4567173469463 +643000 ekin = 10.1667694779383 | erot = 12.3102216339995 | epot = -76.9337084574531 | etot = -54.4567173455153 +644000 ekin = 9.90007447739006 | erot = 12.6530565857471 | epot = -77.009848407728 | etot = -54.4567173445908 +645000 ekin = 9.64408802626263 | erot = 13.0333521361078 | epot = -77.1341575065431 | etot = -54.4567173441727 +646000 ekin = 9.40846495824295 | erot = 13.4468842705586 | epot = -77.3120665731202 | etot = -54.4567173443187 +647000 ekin = 9.20006047028955 | erot = 13.8841334486512 | epot = -77.5409112640701 | etot = -54.4567173451294 +648000 ekin = 9.02208271234192 | erot = 14.3287870732403 | epot = -77.8075871322004 | etot = -54.4567173466181 +649000 ekin = 8.87371560220482 | erot = 14.7582675570506 | epot = -78.0887005080238 | etot = -54.4567173487684 +650000 ekin = 8.74973394437183 | erot = 15.1446190956538 | epot = -78.3510703915072 | etot = -54.4567173514816 +651000 ekin = 8.64055354280855 | erot = 15.4561976746668 | epot = -78.5534685720271 | etot = -54.4567173545518 +652000 ekin = 8.53295942949864 | erot = 15.6603023870304 | epot = -78.649979174163 | etot = -54.456717357634 +653000 ekin = 8.41177726197952 | erot = 15.726842939348 | epot = -78.5953375615667 | etot = -54.4567173602391 +654000 ekin = 8.26255435902931 | erot = 15.63291856528 | epot = -78.3521902861158 | etot = -54.4567173618065 +655000 ekin = 8.07486030841898 | erot = 15.3675533060676 | epot = -77.8991309763139 | etot = -54.4567173618274 +656000 ekin = 7.85584872993325 | erot = 14.9356063836777 | epot = -77.248172899955 | etot = -54.456717786344 +657000 ekin = 6.26705400187039 | erot = 14.5624207623999 | epot = -75.2861920811979 | etot = -54.4567173169276 +658000 ekin = 6.04203621444953 | erot = 14.8338374902579 | epot = -75.3325912844764 | etot = -54.4567175797689 +659000 ekin = 6.38626397398244 | erot = 14.3789536735541 | epot = -75.2219349118071 | etot = -54.4567172642705 +660000 ekin = 6.5182532339776 | erot = 13.6086452150087 | epot = -74.5836157135098 | etot = -54.4567172645234 +661000 ekin = 6.66109617845102 | erot = 12.8240798503781 | epot = -73.9418932898926 | etot = -54.4567172610634 +662000 ekin = 6.81858404115184 | erot = 12.0684544028029 | epot = -73.3437557024629 | etot = -54.4567172585082 +663000 ekin = 6.99165023052044 | erot = 11.3761522151831 | epot = -72.8245197026858 | etot = -54.4567172569822 +664000 ekin = 7.17719978230657 | erot = 10.7706097932657 | epot = -72.4045268320594 | etot = -54.4567172564871 +665000 ekin = 7.36750072100346 | erot = 10.2650050778807 | epot = -72.0892230556958 | etot = -54.4567172568117 +666000 ekin = 7.55090853135322 | erot = 9.86588701349086 | epot = -71.8735128030468 | etot = -54.4567172582027 +667000 ekin = 7.71548675043945 | erot = 9.56433968483975 | epot = -71.7365436952498 | etot = -54.4567172599706 +668000 ekin = 7.84942783246737 | erot = 9.34349379628263 | epot = -71.6496388907829 | etot = -54.4567172620329 +669000 ekin = 7.94275892172798 | erot = 9.18157787770468 | epot = -71.5810540633774 | etot = -54.4567172639448 +670000 ekin = 7.98895216682213 | erot = 9.0554441907046 | epot = -71.5011136229651 | etot = -54.4567172654384 +671000 ekin = 7.98617320847965 | erot = 8.94354459269314 | epot = -71.3864350674871 | etot = -54.4567172663143 +672000 ekin = 7.93791523096266 | erot = 8.82829898981495 | epot = -71.2229314872527 | etot = -54.4567172664751 +673000 ekin = 7.85355743595451 | erot = 8.69824309780591 | epot = -71.0085177991649 | etot = -54.4567172654045 +674000 ekin = 7.74778223221068 | erot = 8.54905666591076 | epot = -70.7535561623749 | etot = -54.4567172642534 +675000 ekin = 7.63634833352537 | erot = 8.38135292477012 | epot = -70.4744185210927 | etot = -54.4567172627972 +676000 ekin = 7.53516290999972 | erot = 8.20022759715558 | epot = -70.1921077684618 | etot = -54.4567172613065 +677000 ekin = 7.45794951913446 | erot = 8.01347239993289 | epot = -69.9281391793291 | etot = -54.4567172602618 +678000 ekin = 7.41073692376308 | erot = 7.82731022276803 | epot = -69.6947644060943 | etot = -54.4567172595631 +679000 ekin = 7.39569395416424 | erot = 7.64806661290669 | epot = -69.5004778263204 | etot = -54.4567172592495 +680000 ekin = 7.41151846312342 | erot = 7.4835380650913 | epot = -69.3517737862698 | etot = -54.456717258055 +681000 ekin = 7.45301960110315 | erot = 7.34389485536555 | epot = -69.2536317152595 | etot = -54.4567172587908 +682000 ekin = 7.50922760715596 | erot = 7.2303462747693 | epot = -69.1962911416981 | etot = -54.4567172597729 +683000 ekin = 7.56703179130107 | erot = 7.14137901612441 | epot = -69.1651280682614 | etot = -54.4567172608359 +684000 ekin = 7.61337845770433 | erot = 7.07402860509472 | epot = -69.1441243245626 | etot = -54.4567172617635 +685000 ekin = 7.63706923549581 | erot = 7.0248092367962 | epot = -69.1185957348405 | etot = -54.4567172625485 +686000 ekin = 7.63012070151843 | erot = 6.98974489725438 | epot = -69.0765828618106 | etot = -54.4567172630378 +687000 ekin = 7.58847196986521 | erot = 6.96451826185643 | epot = -69.0097074950328 | etot = -54.4567172633111 +688000 ekin = 7.51200727212071 | erot = 6.94458821707491 | epot = -68.9133127523039 | etot = -54.4567172631083 +689000 ekin = 7.40470220583609 | erot = 6.92788077436856 | epot = -68.7893002428866 | etot = -54.4567172626819 +690000 ekin = 7.27351140184473 | erot = 6.91313342463168 | epot = -68.6433620885768 | etot = -54.4567172621004 +691000 ekin = 7.12739933242756 | erot = 6.89961683272431 | epot = -68.4837334265833 | etot = -54.4567172614315 +692000 ekin = 6.97639340737162 | erot = 6.88713701598974 | epot = -68.3202476840923 | etot = -54.4567172607309 +693000 ekin = 6.83172646954978 | erot = 6.87668966227034 | epot = -68.1651333908689 | etot = -54.4567172590488 +694000 ekin = 6.70636456505114 | erot = 6.87119415659047 | epot = -68.0342759801781 | etot = -54.4567172585365 +695000 ekin = 6.60796425051828 | erot = 6.87171260019601 | epot = -67.936394108847 | etot = -54.4567172581327 +696000 ekin = 6.54180332236266 | erot = 6.87956193852608 | epot = -67.8780825187599 | etot = -54.4567172578711 +697000 ekin = 6.51072403244211 | erot = 6.89634898359872 | epot = -67.8637902738429 | etot = -54.4567172578021 +698000 ekin = 6.51486325250793 | erot = 6.92352997719595 | epot = -67.895110487963 | etot = -54.4567172582591 +699000 ekin = 6.55040388682853 | erot = 6.96167022069476 | epot = -67.9687913660073 | etot = -54.456717258484 +700000 ekin = 6.6121585282473 | erot = 7.01154258673771 | epot = -68.0804183739173 | etot = -54.4567172589323 +701000 ekin = 6.69364481780753 | erot = 7.07323470972917 | epot = -68.2235967870077 | etot = -54.456717259471 +702000 ekin = 6.7869961028155 | erot = 7.145771194002 | epot = -68.389484556921 | etot = -54.4567172601035 +703000 ekin = 6.88366969335579 | erot = 7.22749691999032 | epot = -68.5678838741235 | etot = -54.4567172607774 +704000 ekin = 6.97518890724708 | erot = 7.31588802326416 | epot = -68.7477941919433 | etot = -54.4567172614321 +705000 ekin = 7.05384046081159 | erot = 7.40783149503236 | epot = -68.9183892178483 | etot = -54.4567172620044 +706000 ekin = 7.11324845192292 | erot = 7.50009403269181 | epot = -69.0700597470489 | etot = -54.4567172624342 +707000 ekin = 7.14876450803415 | erot = 7.58991849146169 | epot = -69.1954002621692 | etot = -54.4567172626734 +708000 ekin = 7.15764928628057 | erot = 7.67564119575133 | epot = -69.2900077447258 | etot = -54.4567172626939 +709000 ekin = 7.13905930511253 | erot = 7.75720447258943 | epot = -69.3529810401927 | etot = -54.4567172624908 +710000 ekin = 7.0938793544147 | erot = 7.83644881069371 | epot = -69.3870454271923 | etot = -54.4567172620839 +711000 ekin = 7.0244446759505 | erot = 7.91710241224327 | epot = -69.3982643497145 | etot = -54.4567172615207 +712000 ekin = 6.93418797428583 | erot = 8.00444137728025 | epot = -69.3953466124244 | etot = -54.4567172608583 +713000 ekin = 6.82724359613114 | erot = 8.10466156445409 | epot = -69.388622420787 | etot = -54.4567172602017 +714000 ekin = 6.70804581029775 | erot = 8.22386653913456 | epot = -69.3886296090599 | etot = -54.4567172596276 +715000 ekin = 6.58096815991289 | erot = 8.36710453057032 | epot = -69.4047899497005 | etot = -54.4567172592173 +716000 ekin = 6.45005603944238 | erot = 8.53736910170365 | epot = -69.4441424001801 | etot = -54.456717259034 +717000 ekin = 6.31889522685289 | erot = 8.73472575132229 | epot = -69.5103382372902 | etot = -54.456717259115 +718000 ekin = 6.19064203155935 | erot = 8.95572089428787 | epot = -69.6030801853046 | etot = -54.4567172594574 +719000 ekin = 6.06821802711044 | erot = 9.19320356818901 | epot = -69.7181388553172 | etot = -54.4567172600177 +720000 ekin = 5.95464760383198 | erot = 9.43665584955481 | epot = -69.8480207140972 | etot = -54.4567172607104 +721000 ekin = 5.85348609830537 | erot = 9.67307075500268 | epot = -69.9832741147241 | etot = -54.4567172614161 +722000 ekin = 5.76925126938931 | erot = 9.88829892323016 | epot = -70.114267454639 | etot = -54.4567172620195 +723000 ekin = 5.70773585553476 | erot = 10.06860213304 | epot = -70.2330552509523 | etot = -54.4567172623776 +724000 ekin = 5.6760645042894 | erot = 10.2025682810442 | epot = -70.335350047752 | etot = -54.4567172624185 +725000 ekin = 5.68237542170082 | erot = 10.2825935057557 | epot = -70.4216861895841 | etot = -54.4567172621276 +726000 ekin = 5.73506597281948 | erot = 10.3058575699355 | epot = -70.4976408043186 | etot = -54.4567172615636 +727000 ekin = 5.84164351928827 | erot = 10.2746192681695 | epot = -70.5729800482991 | etot = -54.4567172608413 +728000 ekin = 6.00736875336289 | erot = 10.1958472010947 | epot = -70.6599332145536 | etot = -54.456717260096 +729000 ekin = 6.23388239567645 | erot = 10.0804050315148 | epot = -70.7710046866801 | etot = -54.4567172594889 +730000 ekin = 6.5181079856077 | erot = 9.94175964622021 | epot = -70.9165848909827 | etot = -54.4567172591548 +731000 ekin = 6.85163923571744 | erot = 9.79445434032455 | epot = -71.1028108352361 | etot = -54.4567172591941 +732000 ekin = 7.22074424891735 | erot = 9.65249486307845 | epot = -71.3299563716612 | etot = -54.4567172596655 +733000 ekin = 7.60696817054733 | erot = 9.52810422851143 | epot = -71.5917896595774 | etot = -54.4567172605186 +734000 ekin = 7.98843781661947 | erot = 9.43013551828111 | epot = -71.8752905967073 | etot = -54.4567172618067 +735000 ekin = 8.34173972939013 | erot = 9.36277858698969 | epot = -72.1612355797255 | etot = -54.4567172633456 +736000 ekin = 8.64402787584928 | erot = 9.32573536298566 | epot = -72.4264805037993 | etot = -54.4567172649644 +737000 ekin = 8.87535498674526 | erot = 9.3146792206772 | epot = -72.6467514738655 | etot = -54.4567172664431 +738000 ekin = 9.0209200187784 | erot = 9.32245328119848 | epot = -72.8000905675264 | etot = -54.4567172675495 +739000 ekin = 9.07295023114234 | erot = 9.34080514541082 | epot = -72.8704726446309 | etot = -54.4567172680777 +740000 ekin = 9.03191800999384 | erot = 9.36236057635137 | epot = -72.8509958542333 | etot = -54.4567172678881 +741000 ekin = 8.90683448949746 | erot = 9.38246134464619 | epot = -72.7460131010873 | etot = -54.4567172669436 +742000 ekin = 8.71448735995827 | erot = 9.40037005966795 | epot = -72.5715746850156 | etot = -54.4567172653894 +743000 ekin = 8.47780203517174 | erot = 9.41934825447453 | epot = -72.3538675527049 | etot = -54.4567172630586 +744000 ekin = 8.2239441336512 | erot = 9.44738079426397 | epot = -72.1280421887358 | etot = -54.4567172608206 +745000 ekin = 7.979957206327 | erot = 9.49389903747194 | epot = -71.930573502561 | etot = -54.4567172587621 +746000 ekin = 7.76976645074965 | erot = 9.56761523721079 | epot = -71.7940989452218 | etot = -54.4567172572613 +747000 ekin = 7.61167419659637 | erot = 9.67422583430891 | epot = -71.7426172875921 | etot = -54.4567172566868 +748000 ekin = 7.51658612862877 | erot = 9.81263188347016 | epot = -71.785935269318 | etot = -54.4567172572191 +749000 ekin = 7.48573262349267 | erot = 9.97339077046083 | epot = -71.9158406528599 | etot = -54.4567172589064 +750000 ekin = 7.51095577908412 | erot = 10.1387308601717 | epot = -72.1064039007001 | etot = -54.4567172614443 +751000 ekin = 7.57621289892419 | erot = 10.2849285861805 | epot = -72.3178587495141 | etot = -54.4567172644094 +752000 ekin = 7.66072006265649 | erot = 10.3863157071405 | epot = -72.5037530370115 | etot = -54.4567172672145 +753000 ekin = 7.74275043504163 | erot = 10.4196294184866 | epot = -72.6190971230344 | etot = -54.4567172695062 +754000 ekin = 7.80325401374395 | erot = 10.3685500609724 | epot = -72.6285213451586 | etot = -54.4567172704423 +755000 ekin = 7.83074135615125 | erot = 10.228246958544 | epot = -72.5157055847655 | etot = -54.4567172700702 +756000 ekin = 7.82164306775544 | erot = 10.0059989462499 | epot = -72.2843592824949 | etot = -54.4567172684896 +757000 ekin = 7.7799505806884 | erot = 9.72007455916815 | epot = -71.9567424058705 | etot = -54.456717266014 +758000 ekin = 7.71576193730277 | erot = 9.39663554338545 | epot = -71.5691147437055 | etot = -54.4567172630173 +759000 ekin = 7.6433560104715 | erot = 9.06548554812045 | epot = -71.1655588186319 | etot = -54.45671726004 +760000 ekin = 7.57812578248301 | erot = 8.75574971039161 | epot = -70.7905927503089 | etot = -54.4567172574342 +761000 ekin = 7.5347738470087 | erot = 8.49179690722462 | epot = -70.4832880097082 | etot = -54.4567172554749 +762000 ekin = 7.52580486699214 | erot = 8.29027904918132 | epot = -70.2728011706086 | etot = -54.4567172544351 +763000 ekin = 7.56027219186238 | erot = 8.157884937744 | epot = -70.1748743837876 | etot = -54.4567172541812 +764000 ekin = 7.64375808862693 | erot = 8.0920934118109 | epot = -70.1925687554821 | etot = -54.4567172550442 +765000 ekin = 7.77732533264697 | erot = 8.08087591863862 | epot = -70.3149185075756 | etot = -54.45671725629 +766000 ekin = 7.95932937982089 | erot = 8.10617755734997 | epot = -70.5222241950778 | etot = -54.456717257907 +767000 ekin = 8.18579174502709 | erot = 8.14683277454142 | epot = -70.7893417792425 | etot = -54.456717259674 +768000 ekin = 8.45095313228628 | erot = 8.18150203238837 | epot = -71.0891724259741 | etot = -54.4567172612995 +769000 ekin = 8.74814097852324 | erot = 8.19192572077826 | epot = -71.3967839618408 | etot = -54.4567172625393 +770000 ekin = 9.06864484878833 | erot = 8.16518273783507 | epot = -71.690544850802 | etot = -54.4567172641786 +771000 ekin = 9.40152051233623 | erot = 8.09534580341989 | epot = -71.9535835800355 | etot = -54.4567172642793 +772000 ekin = 9.74055140010678 | erot = 7.98665030969471 | epot = -72.183918973657 | etot = -54.4567172638555 +773000 ekin = 10.0800699458604 | erot = 7.85110373963236 | epot = -72.3878909486045 | etot = -54.4567172631118 +774000 ekin = 10.4140305141568 | erot = 7.70610726769944 | epot = -72.576855044164 | etot = -54.4567172623078 +775000 ekin = 10.7352090238447 | erot = 7.57137133473538 | epot = -72.763297620266 | etot = -54.4567172616859 +776000 ekin = 11.0347273426194 | erot = 7.46577166842762 | epot = -72.9572162724493 | etot = -54.4567172614022 +777000 ekin = 11.3022272086606 | erot = 7.40478419490276 | epot = -73.1637286650549 | etot = -54.4567172614916 +778000 ekin = 11.526792332514 | erot = 7.39895687130388 | epot = -73.3824664656914 | etot = -54.4567172618736 +779000 ekin = 11.6984431849191 | erot = 7.4534644593814 | epot = -73.6086249067104 | etot = -54.4567172624099 +780000 ekin = 11.8098204310397 | erot = 7.56848658977413 | epot = -73.8350242837535 | etot = -54.4567172629397 +781000 ekin = 11.8576135100472 | erot = 7.74008064722733 | epot = -74.0544114206266 | etot = -54.4567172633521 +782000 ekin = 11.84335462244 | erot = 7.96106713733883 | epot = -74.2611390233815 | etot = -54.4567172636027 +783000 ekin = 11.7734660925532 | erot = 8.2217578563219 | epot = -74.4519412125745 | etot = -54.4567172636994 +784000 ekin = 11.6594880030989 | erot = 8.510684683383 | epot = -74.6268899498919 | etot = -54.4567172634101 +785000 ekin = 11.5166274257283 | erot = 8.81499326200193 | epot = -74.7883379510601 | etot = -54.4567172633298 +786000 ekin = 11.360989591068 | erot = 9.12075819552402 | epot = -74.9384650497693 | etot = -54.4567172631773 +787000 ekin = 11.2098737157826 | erot = 9.41411994883949 | epot = -75.0807109275669 | etot = -54.4567172629449 +788000 ekin = 11.0807838157264 | erot = 9.68217635161522 | epot = -75.2196774299904 | etot = -54.4567172626488 +789000 ekin = 10.9904701398967 | erot = 9.91392462850634 | epot = -75.3611120306953 | etot = -54.4567172622923 +790000 ekin = 10.9537524860448 | erot = 10.1009165691582 | epot = -75.5113863171902 | etot = -54.4567172619872 +791000 ekin = 10.9817979913689 | erot = 10.2372809089182 | epot = -75.6757961621807 | etot = -54.4567172618937 +792000 ekin = 11.0801481532633 | erot = 10.3193115157189 | epot = -75.8561769311678 | etot = -54.4567172621856 +793000 ekin = 11.2467542974172 | erot = 10.3447700002189 | epot = -76.0482415606158 | etot = -54.4567172629796 +794000 ekin = 11.4705768797841 | erot = 10.3123151888631 | epot = -76.2396093328664 | etot = -54.4567172642192 +795000 ekin = 11.7331024077072 | erot = 10.2218576029517 | epot = -76.4116772763255 | etot = -54.4567172656666 +796000 ekin = 12.010452379327 | erot = 10.0755577767683 | epot = -76.5427274230119 | etot = -54.4567172669166 +797000 ekin = 12.2774168644693 | erot = 9.87947565191715 | epot = -76.6136097839571 | etot = -54.4567172675707 +798000 ekin = 12.5118492347159 | erot = 9.64485933478221 | epot = -76.6134258369216 | etot = -54.4567172674235 +799000 ekin = 12.6978284048544 | erot = 9.38805929781137 | epot = -76.5426049692048 | etot = -54.456717266539 +800000 ekin = 12.8267336416874 | erot = 9.12873028581606 | epot = -76.4121811927006 | etot = -54.4567172651972 +801000 ekin = 12.8964017894382 | erot = 8.88689375956078 | epot = -76.2400128127474 | etot = -54.4567172637485 +802000 ekin = 12.9092334834897 | erot = 8.67992468173849 | epot = -76.0458754277123 | etot = -54.4567172624841 +803000 ekin = 12.8701763431678 | erot = 8.52035040790844 | epot = -75.8472440126504 | etot = -54.4567172615742 +804000 ekin = 12.7851658304065 | erot = 8.4150129817737 | epot = -75.6568960731781 | etot = -54.4567172609978 +805000 ekin = 12.6600414871828 | erot = 8.36523459714379 | epot = -75.4819933451723 | etot = -54.4567172608457 +806000 ekin = 12.5000407944914 | erot = 8.3665682915745 | epot = -75.3233263471979 | etot = -54.456717261132 +807000 ekin = 12.3098796732048 | erot = 8.40968834837655 | epot = -75.1762852832235 | etot = -54.4567172616422 +808000 ekin = 12.0938131957704 | erot = 8.48342142268738 | epot = -75.0339518808372 | etot = -54.4567172623793 +809000 ekin = 11.8557464184214 | erot = 8.57397165843714 | epot = -74.8864353400505 | etot = -54.4567172631919 +810000 ekin = 11.5994894992351 | erot = 8.66620690069611 | epot = -74.7224136639258 | etot = -54.4567172639946 +811000 ekin = 11.328949668636 | erot = 8.74571674828224 | epot = -74.5313836816209 | etot = -54.4567172647026 +812000 ekin = 11.0482743074415 | erot = 8.80005767532243 | epot = -74.3050492479917 | etot = -54.4567172652278 +813000 ekin = 10.7652338996024 | erot = 8.82039840378805 | epot = -74.0423495680921 | etot = -54.4567172647017 +814000 ekin = 10.4915993454138 | erot = 8.80333280505509 | epot = -73.751649416073 | etot = -54.4567172656042 +815000 ekin = 10.1506392603296 | erot = 8.72916604607101 | epot = -73.3365225755293 | etot = -54.4567172691287 +816000 ekin = 10.0078569448662 | erot = 8.6078590322417 | epot = -73.0724332558889 | etot = -54.456717278781 +817000 ekin = 9.94168629459043 | erot = 8.48386018506341 | epot = -72.8822637662551 | etot = -54.4567172866013 +818000 ekin = 9.8160254128801 | erot = 8.35562171933562 | epot = -72.6283644162528 | etot = -54.4567172840371 +819000 ekin = 9.7200144970214 | erot = 8.23727756031698 | epot = -72.414009339184 | etot = -54.4567172818457 +820000 ekin = 9.65393768638163 | erot = 8.15065357777833 | epot = -72.2613085437645 | etot = -54.4567172796045 +821000 ekin = 9.62991083870796 | erot = 8.11519232362434 | epot = -72.2018204400825 | etot = -54.4567172777502 +822000 ekin = 9.66070438852946 | erot = 8.14514958893694 | epot = -72.2625712542169 | etot = -54.4567172767505 +823000 ekin = 9.75366113133722 | erot = 8.24729238627225 | epot = -72.4576707944965 | etot = -54.456717276887 +824000 ekin = 9.90784075221045 | erot = 8.41983721973809 | epot = -72.7843952501275 | etot = -54.4567172781789 +825000 ekin = 10.1134132500765 | erot = 8.6528077235256 | epot = -73.222938254008 | etot = -54.4567172804058 +826000 ekin = 10.3532272232195 | erot = 8.92957217380895 | epot = -73.7395166802349 | etot = -54.4567172832064 +827000 ekin = 10.6056861232758 | erot = 9.2291218901548 | epot = -74.2915252996249 | etot = -54.4567172861942 +828000 ekin = 10.8478833100317 | erot = 9.52863932139692 | epot = -74.8332399204523 | etot = -54.4567172890238 +829000 ekin = 11.0582941053422 | erot = 9.80604986037188 | epot = -75.3210612571246 | etot = -54.4567172914105 +830000 ekin = 11.2188022337386 | erot = 10.0424425697406 | epot = -75.7179620966016 | etot = -54.4567172931224 +831000 ekin = 11.316113379123 | erot = 10.2243333144583 | epot = -75.9971639875571 | etot = -54.4567172939758 +832000 ekin = 11.3426219926655 | erot = 10.3456446448561 | epot = -76.144983931386 | etot = -54.4567172938643 +833000 ekin = 11.2966905572863 | erot = 10.4090470942505 | epot = -76.1624549443369 | etot = -54.4567172928 +834000 ekin = 11.182229358983 | erot = 10.4261077170688 | epot = -76.0650543670087 | etot = -54.4567172909569 +835000 ekin = 11.0075161183012 | erot = 10.4150475473378 | epot = -75.8792809542957 | etot = -54.4567172886567 +836000 ekin = 10.7833649095851 | erot = 10.3987463120899 | epot = -75.6388285079792 | etot = -54.4567172863042 +837000 ekin = 10.5209605456082 | erot = 10.4007504685186 | epot = -75.3784282984365 | etot = -54.4567172843097 +838000 ekin = 10.2299052199625 | erot = 10.4407488044951 | epot = -75.1273713074253 | etot = -54.4567172829676 +839000 ekin = 9.91700879954974 | erot = 10.5309577036188 | epot = -74.9046837856552 | etot = -54.4567172824866 +840000 ekin = 9.58612989126957 | erot = 10.6748490697451 | epot = -74.7176962436113 | etot = -54.4567172825966 +841000 ekin = 9.23902247606654 | erot = 10.8680222456528 | epot = -74.5637620048793 | etot = -54.45671728316 +842000 ekin = 8.87682183150687 | erot = 11.0993209653809 | epot = -74.4328600810575 | etot = -54.4567172841697 +843000 ekin = 8.50166697126372 | erot = 11.3515587654951 | epot = -74.3099430215634 | etot = -54.4567172848045 +844000 ekin = 8.11786122482937 | erot = 11.6086450389977 | epot = -74.1832235489656 | etot = -54.4567172851385 +845000 ekin = 7.73224665959471 | erot = 11.856919901106 | epot = -74.0458838457755 | etot = -54.4567172850748 +846000 ekin = 7.35386726308554 | erot = 12.0865858112961 | epot = -73.8971703589925 | etot = -54.4567172846108 +847000 ekin = 6.99310483301922 | erot = 12.2927531540975 | epot = -73.7425752709287 | etot = -54.4567172838119 +848000 ekin = 6.66064227407544 | erot = 12.4755849217792 | epot = -73.5929444786391 | etot = -54.4567172827845 +849000 ekin = 6.36657021968653 | erot = 12.6396628745633 | epot = -73.4629503758916 | etot = -54.4567172816418 +850000 ekin = 6.11978999363782 | erot = 12.7927789147892 | epot = -73.3692861889337 | etot = -54.4567172805067 +851000 ekin = 5.92769059320259 | erot = 12.9443936749531 | epot = -73.328801547648 | etot = -54.4567172794923 +852000 ekin = 5.79598233520181 | erot = 13.1040127665031 | epot = -73.3567123804033 | etot = -54.4567172786984 +853000 ekin = 5.72857612927171 | erot = 13.2797145891451 | epot = -73.4650079966327 | etot = -54.4567172782158 +854000 ekin = 5.72746426148597 | erot = 13.4770198626373 | epot = -73.6612014022069 | etot = -54.4567172780836 +855000 ekin = 5.79262212016434 | erot = 13.6982251276031 | epot = -73.9475645260803 | etot = -54.4567172783128 +856000 ekin = 5.92198051771585 | erot = 13.9422405100411 | epot = -74.3209383066336 | etot = -54.4567172788767 +857000 ekin = 6.11150866267658 | erot = 14.2048890108522 | epot = -74.7731149532471 | etot = -54.4567172797184 +858000 ekin = 6.35541287948108 | erot = 14.4795498831894 | epot = -75.2916800434334 | etot = -54.4567172807629 +859000 ekin = 6.64641352744846 | erot = 14.7579710750208 | epot = -75.8611018844076 | etot = -54.4567172819383 +860000 ekin = 6.97602906179018 | erot = 15.031049493862 | epot = -76.4637958388483 | etot = -54.4567172831961 +861000 ekin = 7.33478689144592 | erot = 15.2894014997161 | epot = -77.0809056756773 | etot = -54.4567172845152 +862000 ekin = 7.71230494061546 | erot = 15.5236284018704 | epot = -77.6926506283928 | etot = -54.4567172859069 +863000 ekin = 8.0972429154566 | erot = 15.7243060787924 | epot = -78.2782662816448 | etot = -54.4567172873958 +864000 ekin = 8.47719156700412 | erot = 15.8818501460864 | epot = -78.8157590020863 | etot = -54.4567172889958 +865000 ekin = 8.83862795339356 | erot = 15.9864762744088 | epot = -79.2818215184876 | etot = -54.4567172906853 +866000 ekin = 9.16709499257563 | erot = 16.0284566448477 | epot = -79.6522689298105 | etot = -54.4567172923871 +867000 ekin = 9.44775496531962 | erot = 15.9987710030364 | epot = -79.9032432623224 | etot = -54.4567172939664 +868000 ekin = 9.6664170744344 | erot = 15.8900978287038 | epot = -80.0132321983787 | etot = -54.4567172952405 +869000 ekin = 9.81104759054265 | erot = 15.697936812546 | epot = -79.9657016990976 | etot = -54.4567172960089 +870000 ekin = 9.87363911507839 | erot = 15.4215512162341 | epot = -79.7519076274087 | etot = -54.4567172960962 +871000 ekin = 9.85215986226453 | erot = 15.0644163888748 | epot = -79.3732935465326 | etot = -54.4567172953932 +872000 ekin = 9.7521666623902 | erot = 14.6339832230399 | epot = -78.8428671793229 | etot = -54.4567172938928 +873000 ekin = 9.58760337521736 | erot = 14.1407822457465 | epot = -78.1851029126663 | etot = -54.4567172917025 +874000 ekin = 9.38036224430972 | erot = 13.597111552683 | epot = -77.4341910860359 | etot = -54.4567172890432 +875000 ekin = 9.15836908048365 | erot = 13.0156613282078 | epot = -76.6307476949113 | etot = -54.4567172862198 +876000 ekin = 8.95224910374833 | erot = 12.4083870186539 | epot = -75.8173534059835 | etot = -54.4567172835813 +877000 ekin = 8.79100811653287 | erot = 11.7858100333708 | epot = -75.0335354313618 | etot = -54.4567172814581 +878000 ekin = 8.69754976341394 | erot = 11.1567995255962 | epot = -74.3110665690975 | etot = -54.4567172800874 +879000 ekin = 8.68509191534171 | erot = 10.5288226081013 | epot = -73.6706318029878 | etot = -54.4567172795448 +880000 ekin = 8.75545564714934 | erot = 9.90861257462188 | epot = -73.1207855014893 | etot = -54.4567172797181 +881000 ekin = 8.89970025386099 | erot = 9.30313444734775 | epot = -72.6595519815518 | etot = -54.4567172803431 +882000 ekin = 9.10082855523646 | erot = 8.72061110508849 | epot = -72.2781569414177 | etot = -54.4567172810928 +883000 ekin = 9.33764332479556 | erot = 8.1712754623967 | epot = -71.9656360688781 | etot = -54.4567172816858 +884000 ekin = 9.58861580334731 | erot = 7.66753088020623 | epot = -71.7128639655093 | etot = -54.4567172819558 +885000 ekin = 9.83488676080902 | erot = 7.22337392461422 | epot = -71.5149779672928 | etot = -54.4567172818695 +886000 ekin = 10.0620352551291 | erot = 6.85319082652144 | epot = -71.3719433631456 | etot = -54.4567172814951 +887000 ekin = 10.2607068157632 | erot = 6.57023940271384 | epot = -71.2876634994279 | etot = -54.4567172809509 +888000 ekin = 10.4264068596052 | erot = 6.38516766531579 | epot = -71.2682918052929 | etot = -54.4567172803719 +889000 ekin = 10.5587552560593 | erot = 6.30481332827294 | epot = -71.3202858642243 | etot = -54.456717279892 +890000 ekin = 10.6604009571512 | erot = 6.3313819173971 | epot = -71.4485001541792 | etot = -54.4567172796309 +891000 ekin = 10.7357341009366 | erot = 6.46201557974538 | epot = -71.6544669603718 | etot = -54.4567172796898 +892000 ekin = 10.7895437608077 | erot = 6.68876199670318 | epot = -71.9350230376444 | etot = -54.4567172801336 +893000 ekin = 10.8258166395542 | erot = 6.99898655746096 | epot = -72.2815204779803 | etot = -54.4567172809652 +894000 ekin = 10.8468969134803 | erot = 7.37628199601942 | epot = -72.6798961916184 | etot = -54.4567172821187 +895000 ekin = 10.8531861940975 | erot = 7.80188530606377 | epot = -73.1117887836164 | etot = -54.4567172834552 +896000 ekin = 10.8434432146178 | erot = 8.25651048988155 | epot = -73.5566709892849 | etot = -54.4567172847856 +897000 ekin = 10.8155751276989 | erot = 8.72237163402597 | epot = -73.9946640476367 | etot = -54.4567172859118 +898000 ekin = 10.7676627830279 | erot = 9.18505046673359 | epot = -74.4094305364376 | etot = -54.4567172866761 +899000 ekin = 10.6988999918464 | erot = 9.63481320600628 | epot = -74.7904304848565 | etot = -54.4567172870038 +900000 ekin = 10.6101778355024 | erot = 10.0670454033516 | epot = -75.1339405257768 | etot = -54.4567172869229 +901000 ekin = 10.5041792336263 | erot = 10.4816537280424 | epot = -75.4425502482243 | etot = -54.4567172865556 +902000 ekin = 10.3850069961677 | erot = 10.8815370479461 | epot = -75.723261330198 | etot = -54.4567172860842 +903000 ekin = 10.2574985062542 | erot = 11.2704782387657 | epot = -75.9846940307208 | etot = -54.4567172857008 +904000 ekin = 10.1264528578434 | erot = 11.6509689579676 | epot = -76.2341391013697 | etot = -54.4567172855587 +905000 ekin = 9.99600212718199 | erot = 12.0224964837307 | epot = -76.4752158966417 | etot = -54.456717285729 +906000 ekin = 9.86930089578128 | erot = 12.3806889296984 | epot = -76.706707111672 | etot = -54.4567172861924 +907000 ekin = 9.74860096930186 | erot = 12.717473329665 | epot = -76.9227915858112 | etot = -54.4567172868443 +908000 ekin = 9.63564731437693 | erot = 13.0221203323681 | epot = -77.1144849342879 | etot = -54.4567172875429 +909000 ekin = 9.53221635088924 | erot = 13.2828159173612 | epot = -77.2717495564014 | etot = -54.456717288151 +910000 ekin = 9.44056511136237 | erot = 13.4883008485944 | epot = -77.3855832485332 | etot = -54.4567172885764 +911000 ekin = 9.36359901015972 | erot = 13.6292002110449 | epot = -77.4495165099879 | etot = -54.4567172887832 +912000 ekin = 9.30468390683423 | erot = 13.6988898091476 | epot = -77.4602910047642 | etot = -54.4567172887824 +913000 ekin = 9.2671667518601 | erot = 13.6939842819807 | epot = -77.41786832244 | etot = -54.4567172885992 +914000 ekin = 9.25375894933545 | erot = 13.6146373108747 | epot = -77.3251135484712 | etot = -54.4567172882611 +915000 ekin = 9.2659424721694 | erot = 13.4647622141686 | epot = -77.1874219741281 | etot = -54.4567172877901 +916000 ekin = 9.3034996705056 | erot = 13.252095142795 | epot = -77.0123121005206 | etot = -54.45671728722 +917000 ekin = 9.36419714228145 | erot = 12.9878926207137 | epot = -76.8088070496062 | etot = -54.456717286611 +918000 ekin = 9.4436196362461 | erot = 12.6860933860155 | epot = -76.5864303083068 | etot = -54.4567172860452 +919000 ekin = 9.53516188539609 | erot = 12.3619660455384 | epot = -76.3538452165503 | etot = -54.4567172856158 +920000 ekin = 9.6302153355846 | erot = 12.0304853675905 | epot = -76.1174179885652 | etot = -54.4567172853901 +921000 ekin = 9.71859337757226 | erot = 11.7047977082043 | epot = -75.8801083711812 | etot = -54.4567172854046 +922000 ekin = 9.7892066721518 | erot = 11.3950992586233 | epot = -75.6410232164054 | etot = -54.4567172856303 +923000 ekin = 9.83094506629074 | erot = 11.1081050699644 | epot = -75.3957674222563 | etot = -54.4567172860011 +924000 ekin = 9.8336730468052 | erot = 10.8471196662819 | epot = -75.1375099995099 | etot = -54.4567172864229 +925000 ekin = 9.78921982201672 | erot = 10.6125977274286 | epot = -74.8585348362305 | etot = -54.4567172867852 +926000 ekin = 9.69224265484151 | erot = 10.4030278881647 | epot = -74.5519878299939 | etot = -54.4567172869877 +927000 ekin = 9.54086684318481 | erot = 10.2159706089149 | epot = -74.2135547390471 | etot = -54.4567172869474 +928000 ekin = 9.33704160544839 | erot = 10.049113171626 | epot = -73.8428720636795 | etot = -54.4567172866051 +929000 ekin = 9.08657260994688 | erot = 9.90122855058418 | epot = -73.4445184464668 | etot = -54.4567172859358 +930000 ekin = 8.79883716652832 | erot = 9.77291303142043 | epot = -73.0284674828996 | etot = -54.4567172849509 +931000 ekin = 8.48619808326945 | erot = 9.6669433018564 | epot = -72.6098586688443 | etot = -54.4567172837184 +932000 ekin = 8.16314309644076 | erot = 9.58807622106468 | epot = -72.2079365998691 | etot = -54.4567172823636 +933000 ekin = 7.84519354305061 | erot = 9.54217917979384 | epot = -71.8440900039073 | etot = -54.4567172810628 +934000 ekin = 7.54765679217323 | erot = 9.53474238375616 | epot = -71.5391164559538 | etot = -54.4567172800244 +935000 ekin = 7.284333071741 | erot = 9.56903045439682 | epot = -71.3100808055868 | etot = -54.456717279449 +936000 ekin = 7.06631285076321 | erot = 9.64428867327643 | epot = -71.1673188035272 | etot = -54.4567172794875 +937000 ekin = 6.9010072120583 | erot = 9.75446862336522 | epot = -71.1121931156352 | etot = -54.4567172802116 +938000 ekin = 6.791541293687 | erot = 9.88787401273449 | epot = -71.1361325880017 | etot = -54.4567172815803 +939000 ekin = 6.73661249445985 | erot = 10.0281331616284 | epot = -71.2214629394807 | etot = -54.4567172833925 +940000 ekin = 6.73087290002795 | erot = 10.1560913569087 | epot = -71.3436815424214 | etot = -54.4567172854848 +941000 ekin = 6.76583136819434 | erot = 10.252418493811 | epot = -71.4749671494792 | etot = -54.4567172874739 +942000 ekin = 6.83124487467581 | erot = 10.3013419690557 | epot = -71.5893041327359 | etot = -54.4567172890045 +943000 ekin = 6.91692812768483 | erot = 10.2938485498701 | epot = -71.6674939673204 | etot = -54.4567172897655 +944000 ekin = 7.01479645632583 | erot = 10.2298584620325 | epot = -71.701372207932 | etot = -54.4567172895736 +945000 ekin = 7.12068760757986 | erot = 10.1186471972992 | epot = -71.696052093349 | etot = -54.4567172884699 +946000 ekin = 7.23514614954191 | erot = 9.97707725562207 | epot = -71.6689406919542 | etot = -54.4567172867903 +947000 ekin = 7.36229609113421 | erot = 9.82579824686105 | epot = -71.644811623109 | etot = -54.4567172851137 +948000 ekin = 7.50666547843035 | erot = 9.68437595382033 | epot = -71.6477587163093 | etot = -54.4567172840586 +949000 ekin = 7.66924616191772 | erot = 9.56691299458701 | epot = -71.692876440489 | etot = -54.4567172839843 +950000 ekin = 7.84507329855829 | erot = 9.47964218457065 | epot = -71.7814327679451 | etot = -54.4567172848161 +951000 ekin = 8.02398780691496 | erot = 9.42110967875665 | epot = -71.9018147717852 | etot = -54.4567172861135 +952000 ekin = 8.19417684165141 | erot = 9.38438008346554 | epot = -72.0352742124693 | etot = -54.4567172873524 +953000 ekin = 8.34626778801213 | erot = 9.35991642812015 | epot = -72.1629015043317 | etot = -54.4567172881995 +954000 ekin = 8.47568923855396 | erot = 9.33789032824472 | epot = -72.270296855398 | etot = -54.4567172885994 +955000 ekin = 8.58250201858603 | erot = 9.30949114580661 | epot = -72.3487104530702 | etot = -54.4567172886776 +956000 ekin = 8.66948436711163 | erot = 9.26761872827085 | epot = -72.3938203840399 | etot = -54.4567172886574 +957000 ekin = 8.73983265750596 | erot = 9.20719774881724 | epot = -72.403747694787 | etot = -54.4567172884638 +958000 ekin = 8.79545874721684 | erot = 9.12647624462242 | epot = -72.3786522799993 | etot = -54.45671728816 +959000 ekin = 8.83619167917057 | erot = 9.02839052830606 | epot = -72.321299495177 | etot = -54.4567172877003 +960000 ekin = 8.8597516775373 | erot = 8.921066131001 | epot = -72.2375350955797 | etot = -54.4567172870414 +961000 ekin = 8.86221391088967 | erot = 8.81796977947868 | epot = -72.1369009765418 | etot = -54.4567172861734 +962000 ekin = 8.83870974709834 | erot = 8.73730143653572 | epot = -72.0327284687628 | etot = -54.4567172851288 +963000 ekin = 8.78419063762297 | erot = 8.70062153324984 | epot = -71.941529454855 | etot = -54.4567172839822 +964000 ekin = 8.69414320505532 | erot = 8.73080443183868 | epot = -71.8816649197466 | etot = -54.4567172828526 +965000 ekin = 8.56518846879808 | erot = 8.84947946882749 | epot = -71.8713852195034 | etot = -54.4567172818779 +966000 ekin = 8.39553184386797 | erot = 9.07419585611561 | epot = -71.9264449812041 | etot = -54.4567172812205 +967000 ekin = 8.18525791183118 | erot = 9.41563515997517 | epot = -72.0576103528196 | etot = -54.4567172810133 +968000 ekin = 7.93667478277496 | erot = 9.87520375458517 | epot = -72.2685958186602 | etot = -54.4567172813001 +969000 ekin = 7.65450207895293 | erot = 10.4432619151597 | epot = -72.554481276342 | etot = -54.4567172822294 +970000 ekin = 7.3444529420773 | erot = 11.099955291077 | epot = -72.9011255166994 | etot = -54.4567172835451 +971000 ekin = 7.01467245168829 | erot = 11.8168528075889 | epot = -73.2882425443265 | etot = -54.4567172850493 +972000 ekin = 6.67605450391219 | erot = 12.5598107323187 | epot = -73.6925825227156 | etot = -54.4567172864848 +973000 ekin = 6.34244769979576 | erot = 13.2923396271009 | epot = -74.0915046146129 | etot = -54.4567172877162 +974000 ekin = 6.03025176751086 | erot = 13.9789096322924 | epot = -74.4658786882448 | etot = -54.4567172884415 +975000 ekin = 5.75716039273076 | erot = 14.5899381418184 | epot = -74.8038158231949 | etot = -54.4567172886457 +976000 ekin = 5.54124167943899 | erot = 15.1033057453066 | epot = -75.1012647131604 | etot = -54.4567172884147 +977000 ekin = 5.39911082454268 | erot = 15.50491198647 | epot = -75.3607400989432 | etot = -54.4567172879305 +978000 ekin = 5.34386272251207 | erot = 15.7880067440631 | epot = -75.5885867539899 | etot = -54.4567172874147 +979000 ekin = 5.3831993070512 | erot = 15.9517029514082 | epot = -75.7916195455258 | etot = -54.4567172870663 +980000 ekin = 5.51814445211147 | erot = 15.9991910955376 | epot = -75.9740528346666 | etot = -54.4567172870175 +981000 ekin = 5.74260488051433 | erot = 15.9361251477774 | epot = -76.1354473155988 | etot = -54.4567172873071 +982000 ekin = 6.04385436985727 | erot = 15.7695224495589 | epot = -76.2700941072881 | etot = -54.4567172878719 +983000 ekin = 6.40384970652226 | erot = 15.5073539290396 | epot = -76.3679209241306 | etot = -54.4567172885687 +984000 ekin = 6.80116238511362 | erot = 15.1588118512124 | epot = -76.4166915255271 | etot = -54.4567172892011 +985000 ekin = 7.213233657274 | erot = 14.7350438439508 | epot = -76.4049947907932 | etot = -54.4567172895684 +986000 ekin = 7.61862562383731 | erot = 14.2499737923036 | epot = -76.3253167056553 | etot = -54.4567172895143 +987000 ekin = 7.99894925435838 | erot = 13.7207610181171 | epot = -76.1764275614454 | etot = -54.45671728897 +988000 ekin = 8.34021171329978 | erot = 13.1675370959009 | epot = -75.9644660971741 | etot = -54.4567172879735 +989000 ekin = 8.63344275565441 | erot = 12.6122920454569 | epot = -75.7024520877672 | etot = -54.456717286656 +990000 ekin = 8.87460950484452 | erot = 12.0770718401663 | epot = -75.4083986302158 | etot = -54.456717285205 +991000 ekin = 9.06396875500343 | erot = 11.581864705789 | epot = -75.102550744612 | etot = -54.4567172838197 +992000 ekin = 9.20509314118759 | erot = 11.1426150699705 | epot = -74.8044254938273 | etot = -54.4567172826692 +993000 ekin = 9.30382170788255 | erot = 10.7697167151334 | epot = -74.5302557048824 | etot = -54.4567172818665 +994000 ekin = 9.36733435636145 | erot = 10.467172113734 | epot = -74.2912237515574 | etot = -54.456717281462 +995000 ekin = 9.40346085609221 | erot = 10.232442639238 | epot = -74.0926207767815 | etot = -54.4567172814512 +996000 ekin = 9.42024172460242 | erot = 10.0569050470709 | epot = -73.9338640534591 | etot = -54.4567172817857 +997000 ekin = 9.42568515137797 | erot = 9.92679732902699 | epot = -73.8091997627901 | etot = -54.4567172823851 +998000 ekin = 9.42763194302568 | erot = 9.8245642652313 | epot = -73.7089134914019 | etot = -54.4567172831449 +999000 ekin = 9.43365149698941 | erot = 9.73053828894017 | epot = -73.6209070698904 | etot = -54.4567172839608 +1000000 ekin = 9.45092723111945 | erot = 9.62486149925983 | epot = -73.532506015067 | etot = -54.4567172846877 + 1000000 352.2878 -75.545604 2.0130979 -64.081579 -0.0098473389 39304000 +Loop time of 16.8981 on 1 procs for 1000000 steps with 10 atoms + +Performance: 87.228 ns/day, 0.275 hours/ns, 59178.314 timesteps/s, 591.783 katom-step/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.505 | 13.505 | 13.505 | 0.0 | 79.92 +Bond | 0.61276 | 0.61276 | 0.61276 | 0.0 | 3.63 +Neigh | 0.038787 | 0.038787 | 0.038787 | 0.0 | 0.23 +Comm | 0.46975 | 0.46975 | 0.46975 | 0.0 | 2.78 +Output | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.76 +Modify | 1.6798 | 1.6798 | 1.6798 | 0.0 | 9.94 +Other | | 0.4627 | | | 2.74 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:16 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.4 new file mode 100644 index 0000000000..929e921b16 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.4 @@ -0,0 +1,1176 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + 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 = 0.011 seconds + +set atom * mass 315.8376 +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 * 11.92337812042065 2.1295 6.409795 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 300 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, 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 = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8453746587951 | etot = -54.456717007264 +Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.11 | 7.116 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.414409 2.5690347 -71.238502 -0.031164646 39304000 +1000 ekin = 6.43820783118129 | erot = 17.3362198819252 | epot = -78.2311447221034 | etot = -54.4567170089969 +2000 ekin = 6.25962757371404 | erot = 17.7614951323062 | epot = -78.4778397161865 | etot = -54.4567170101663 +3000 ekin = 6.07700556573592 | erot = 18.0349356633584 | epot = -78.5686582395969 | etot = -54.4567170105026 +4000 ekin = 5.8974439552513 | erot = 18.144460931621 | epot = -78.498621896795 | etot = -54.4567170099227 +5000 ekin = 5.72921700410324 | erot = 18.0898077153687 | epot = -78.2757417280194 | etot = -54.4567170085474 +6000 ekin = 5.58103231328815 | erot = 17.8818838137361 | epot = -77.9196331337203 | etot = -54.456717006696 +7000 ekin = 5.4608390844338 | erot = 17.5394286863637 | epot = -77.4569847754239 | etot = -54.4567170046264 +8000 ekin = 5.37466806168172 | erot = 17.086045740889 | epot = -76.9174308051194 | etot = -54.4567170025487 +9000 ekin = 5.32596283558534 | erot = 16.5482758509796 | epot = -76.3309556871347 | etot = -54.4567170005697 +10000 ekin = 5.31555310057074 | erot = 15.9544038907651 | epot = -75.7266739899444 | etot = -54.4567169986085 +11000 ekin = 5.34212439127895 | erot = 15.3332511004199 | epot = -75.1320924886814 | etot = -54.4567169969825 +12000 ekin = 5.40287885250677 | erot = 14.7110726721716 | epot = -74.5706685202876 | etot = -54.4567169956093 +13000 ekin = 5.49412472240376 | erot = 14.1110805159141 | epot = -74.0619222328995 | etot = -54.4567169945816 +14000 ekin = 5.61167339672267 | erot = 13.5517285104403 | epot = -73.6201189011433 | etot = -54.4567169939804 +15000 ekin = 5.75106060199931 | erot = 13.0453082210512 | epot = -73.2530858167916 | etot = -54.4567169937411 +16000 ekin = 5.90768357006488 | erot = 12.598604457851 | epot = -72.9630050218527 | etot = -54.4567169939368 +17000 ekin = 6.07694775533413 | erot = 12.2121295946256 | epot = -72.7457943445781 | etot = -54.4567169946184 +18000 ekin = 6.25449001016684 | erot = 11.8809581167547 | epot = -72.592165121947 | etot = -54.4567169950255 +19000 ekin = 6.43645340088868 | erot = 11.5970728654628 | epot = -72.490243262259 | etot = -54.4567169959076 +20000 ekin = 6.6197622580152 | erot = 11.3493123188078 | epot = -72.425791573462 | etot = -54.4567169966391 +21000 ekin = 6.80232746725469 | erot = 11.1279704350903 | epot = -72.3870148994526 | etot = -54.4567169971076 +22000 ekin = 6.98311688717153 | erot = 10.9264751205884 | epot = -72.3663090050199 | etot = -54.45671699726 +23000 ekin = 7.1620507977588 | erot = 10.7423327849978 | epot = -72.3611005798631 | etot = -54.4567169971065 +24000 ekin = 7.33972059294154 | erot = 10.5772758543379 | epot = -72.3737134439929 | etot = -54.4567169967134 +25000 ekin = 7.51695157931217 | erot = 10.4365899375969 | epot = -72.4102585131396 | etot = -54.4567169962306 +26000 ekin = 7.69429229269138 | erot = 10.3277639309848 | epot = -72.4787732193801 | etot = -54.4567169957039 +27000 ekin = 7.87150951743594 | erot = 10.2597304033282 | epot = -72.5879569160679 | etot = -54.4567169953037 +28000 ekin = 8.04705135555603 | erot = 10.2410352171351 | epot = -72.7448035678557 | etot = -54.4567169951646 +29000 ekin = 8.21759746027584 | erot = 10.278204159473 | epot = -72.9525186151527 | etot = -54.4567169954039 +30000 ekin = 8.37774171244999 | erot = 10.3742403796597 | epot = -73.2086990882227 | etot = -54.456716996113 +31000 ekin = 8.51990909585288 | erot = 10.5273666264236 | epot = -73.5039927196028 | etot = -54.4567169973263 +32000 ekin = 8.6346526212693 | erot = 10.7302431095275 | epot = -73.8216127297865 | etot = -54.4567169989897 +33000 ekin = 8.71148334085684 | erot = 10.9699651918539 | epot = -74.1381655336438 | etot = -54.4567170009331 +34000 ekin = 8.7403039201086 | erot = 11.2291223208269 | epot = -74.4261432438071 | etot = -54.4567170028716 +35000 ekin = 8.71331622899725 | erot = 11.4879560434145 | epot = -74.6579892768899 | etot = -54.4567170044781 +36000 ekin = 8.62700549413936 | erot = 11.7272789104032 | epot = -74.811001409922 | etot = -54.4567170053794 +37000 ekin = 8.48360146993983 | erot = 11.9311520187439 | epot = -74.8714704944479 | etot = -54.4567170057642 +38000 ekin = 8.29145725510833 | erot = 12.0877651508225 | epot = -74.8359394109119 | etot = -54.456717004981 +39000 ekin = 8.06412808157037 | erot = 12.193949078282 | epot = -74.714794163255 | etot = -54.4567170034026 +40000 ekin = 7.81834916729639 | erot = 12.253681100569 | epot = -74.5287472695191 | etot = -54.4567170016537 +41000 ekin = 7.57153983107097 | erot = 12.2737166637658 | epot = -74.3019734948451 | etot = -54.4567170000083 +42000 ekin = 7.33952905244331 | erot = 12.2616299907499 | epot = -74.0578760417273 | etot = -54.4567169985341 +43000 ekin = 7.13479707854045 | erot = 12.2251663434269 | epot = -73.8166804194395 | etot = -54.4567169974721 +44000 ekin = 6.96549624172367 | erot = 12.1705863869627 | epot = -73.5927996255415 | etot = -54.4567169968552 +45000 ekin = 6.83524241842647 | erot = 12.102386584698 | epot = -73.3943459997481 | etot = -54.4567169966236 +46000 ekin = 6.74353977237846 | erot = 12.0237417555814 | epot = -73.2239985246156 | etot = -54.4567169966557 +47000 ekin = 6.68665226743031 | erot = 11.9373741846293 | epot = -73.0807434488664 | etot = -54.4567169968068 +48000 ekin = 6.65871295716602 | erot = 11.8463562055027 | epot = -72.9617861597099 | etot = -54.4567169970411 +49000 ekin = 6.65288229900598 | erot = 11.7538080029638 | epot = -72.863407299029 | etot = -54.4567169970592 +50000 ekin = 6.66236312881751 | erot = 11.6656641757329 | epot = -72.7847443014508 | etot = -54.4567169969004 +51000 ekin = 6.68111060961808 | erot = 11.589978825656 | epot = -72.7278064318538 | etot = -54.4567169965796 +52000 ekin = 6.70418024749921 | erot = 11.5360562910261 | epot = -72.6969535346928 | etot = -54.4567169961675 +53000 ekin = 6.72772366359068 | erot = 11.5134142818728 | epot = -72.6978549412363 | etot = -54.4567169957729 +54000 ekin = 6.74871337970537 | erot = 11.5307585185411 | epot = -72.7361888937389 | etot = -54.4567169954924 +55000 ekin = 6.76451852991725 | erot = 11.5943746539845 | epot = -72.8156101794049 | etot = -54.4567169955031 +56000 ekin = 6.77243985440136 | erot = 11.706371078097 | epot = -72.9355279283612 | etot = -54.4567169958628 +57000 ekin = 6.7693305358261 | erot = 11.8642156230101 | epot = -73.0902631554553 | etot = -54.4567169966191 +58000 ekin = 6.75138726809276 | erot = 12.0602974501195 | epot = -73.2684017159808 | etot = -54.4567169977685 +59000 ekin = 6.71417128127022 | erot = 12.2820751409018 | epot = -73.4529634214116 | etot = -54.4567169992396 +60000 ekin = 6.65290992288125 | erot = 12.5129009338972 | epot = -73.6225278576791 | etot = -54.4567170009007 +61000 ekin = 6.56310682197134 | erot = 12.7335144723076 | epot = -73.7533382968318 | etot = -54.4567170025529 +62000 ekin = 6.44146338255673 | erot = 12.9241509619383 | epot = -73.8223313484469 | etot = -54.4567170039518 +63000 ekin = 6.28705781387421 | erot = 13.0670338389562 | epot = -73.8108086578477 | etot = -54.4567170050173 +64000 ekin = 6.10266169757333 | erot = 13.1477809820682 | epot = -73.7071596847884 | etot = -54.4567170051469 +65000 ekin = 5.89591130160499 | erot = 13.1592635961174 | epot = -73.5118919021177 | etot = -54.4567170043953 +66000 ekin = 5.67987143865734 | erot = 13.1032095066886 | epot = -73.2397979480404 | etot = -54.4567170026945 +67000 ekin = 5.47246439370584 | erot = 12.9892907727295 | epot = -72.9184721669227 | etot = -54.4567170004874 +68000 ekin = 5.29471721365746 | erot = 12.8325811063867 | epot = -72.5840153180095 | etot = -54.4567169979654 +69000 ekin = 5.16838716298836 | erot = 12.6515610640457 | epot = -72.2766652226416 | etot = -54.4567169956076 +70000 ekin = 5.11230249491464 | erot = 12.4645586086546 | epot = -72.0335780974658 | etot = -54.4567169938966 +71000 ekin = 5.13863171720077 | erot = 12.2861676510944 | epot = -71.8815163616887 | etot = -54.4567169933935 +72000 ekin = 5.24921766817675 | erot = 12.1241146960797 | epot = -71.8300493582336 | etot = -54.4567169939772 +73000 ekin = 5.43495114762277 | erot = 11.9780651684523 | epot = -71.8697333116332 | etot = -54.4567169955581 +74000 ekin = 5.67787386257464 | erot = 11.8411579566072 | epot = -71.9757488169268 | etot = -54.456716997745 +75000 ekin = 5.95416182625064 | erot = 11.7025717830502 | epot = -72.1134506093456 | etot = -54.4567170000447 +76000 ekin = 6.2382481878041 | erot = 11.5508489468451 | epot = -72.2458141366457 | etot = -54.4567170019965 +77000 ekin = 6.50675110372077 | erot = 11.3769606434414 | epot = -72.3404287504472 | etot = -54.456717003285 +78000 ekin = 6.74136703150947 | erot = 11.1763239765936 | epot = -72.3744080118945 | etot = -54.4567170037914 +79000 ekin = 6.93031685726874 | erot = 10.9493830401333 | epot = -72.3364169009801 | etot = -54.456717003578 +80000 ekin = 7.06838579021211 | erot = 10.7008558180271 | epot = -72.2259586110722 | etot = -54.456717002833 +81000 ekin = 7.1559317498921 | erot = 10.4381486680524 | epot = -72.0507974197279 | etot = -54.4567170017834 +82000 ekin = 7.19737561193674 | erot = 10.1696078110443 | epot = -71.8237004236083 | etot = -54.4567170006273 +83000 ekin = 7.19963709941639 | erot = 9.90317661788295 | epot = -71.5595307167935 | etot = -54.4567169994941 +84000 ekin = 7.17081556670968 | erot = 9.64574605090018 | epot = -71.2732786160521 | etot = -54.4567169984422 +85000 ekin = 7.11922963823702 | erot = 9.40317461807806 | epot = -70.9791212537918 | etot = -54.4567169974768 +86000 ekin = 7.05279272914734 | erot = 9.18074070207699 | epot = -70.6902504278042 | etot = -54.4567169965799 +87000 ekin = 6.97863676438084 | erot = 8.98372361344404 | epot = -70.4190773735564 | etot = -54.4567169957315 +88000 ekin = 6.90289111255646 | erot = 8.81786450432879 | epot = -70.1774726118098 | etot = -54.4567169949245 +89000 ekin = 6.83054970527794 | erot = 8.68957087135301 | epot = -69.9768375708001 | etot = -54.4567169941691 +90000 ekin = 6.76539137201343 | erot = 8.6058379604908 | epot = -69.827946325993 | etot = -54.4567169934887 +91000 ekin = 6.70994198518164 | erot = 8.57393232142963 | epot = -69.7405912995254 | etot = -54.4567169929141 +92000 ekin = 6.66547828037082 | erot = 8.60091153027911 | epot = -69.7231068031299 | etot = -54.4567169924799 +93000 ekin = 6.63207907276839 | erot = 8.6930521826077 | epot = -69.7818482475959 | etot = -54.4567169922198 +94000 ekin = 6.60872467795687 | erot = 8.8552421329534 | epot = -69.9206838030737 | etot = -54.4567169921635 +95000 ekin = 6.59344191188633 | erot = 9.09002892498244 | epot = -70.1401878292959 | etot = -54.4567169924271 +96000 ekin = 6.58348503117488 | erot = 9.39676155295733 | epot = -70.4369635770063 | etot = -54.456716992874 +97000 ekin = 6.57555779040081 | erot = 9.77238659111564 | epot = -70.8046613751035 | etot = -54.456716993587 +98000 ekin = 6.56606406506432 | erot = 10.2104006447566 | epot = -71.2331817043844 | etot = -54.4567169945635 +99000 ekin = 6.55138371755681 | erot = 10.7005955684085 | epot = -71.7086962817511 | etot = -54.4567169957858 +100000 ekin = 6.52818215156233 | erot = 11.2291048041215 | epot = -72.2140039528885 | etot = -54.4567169972047 +101000 ekin = 6.49376016387362 | erot = 11.7788216139169 | epot = -72.7292987765295 | etot = -54.4567169987389 +102000 ekin = 6.44644131665531 | erot = 12.3302826834051 | epot = -73.233441000326 | etot = -54.4567170002657 +103000 ekin = 6.38597185526377 | erot = 12.8630533051894 | epot = -73.7057421620907 | etot = -54.4567170016375 +104000 ekin = 6.31387792328062 | erot = 13.3575416630679 | epot = -74.1281365890436 | etot = -54.456717002695 +105000 ekin = 6.23369870065272 | erot = 13.7969859266867 | epot = -74.4874016306547 | etot = -54.4567170033153 +106000 ekin = 6.15159087577044 | erot = 14.1683474790283 | epot = -74.7766553580954 | etot = -54.4567170032966 +107000 ekin = 6.07597686979351 | erot = 14.4651876627013 | epot = -74.9978815355799 | etot = -54.4567170030851 +108000 ekin = 6.01223234716891 | erot = 14.6879971316708 | epot = -75.1569464811456 | etot = -54.4567170023059 +109000 ekin = 5.9671660618815 | erot = 14.8435442892158 | epot = -75.2674273521902 | etot = -54.4567170010929 +110000 ekin = 5.94905536831868 | erot = 14.9434041692653 | epot = -75.3491765372256 | etot = -54.4567169996416 +111000 ekin = 5.96691720967342 | erot = 15.0017805706299 | epot = -75.4254147784705 | etot = -54.4567169981672 +112000 ekin = 6.02963996568477 | erot = 15.0332074410391 | epot = -75.5195644035797 | etot = -54.4567169968558 +113000 ekin = 6.14473557949392 | erot = 15.050627693563 | epot = -75.6520802691319 | etot = -54.456716996075 +114000 ekin = 6.31295582028862 | erot = 15.0641514071753 | epot = -75.833824223199 | etot = -54.4567169957351 +115000 ekin = 6.5317279860067 | erot = 15.0811124191464 | epot = -76.0695574009521 | etot = -54.456716995799 +116000 ekin = 6.79568089094029 | erot = 15.1059058197079 | epot = -76.3583037069103 | etot = -54.4567169962621 +117000 ekin = 7.09592407299215 | erot = 15.1399966271423 | epot = -76.6926376972559 | etot = -54.4567169971214 +118000 ekin = 7.42014276685719 | erot = 15.1819125959101 | epot = -77.058772361131 | etot = -54.4567169983637 +119000 ekin = 7.75294827199775 | erot = 15.2271422568032 | epot = -77.4368075287532 | etot = -54.4567169999523 +120000 ekin = 8.07659193886498 | erot = 15.268102841629 | epot = -77.8014117822893 | etot = -54.4567170017953 +121000 ekin = 8.37212580399509 | erot = 15.2944516166555 | epot = -78.1232944243858 | etot = -54.4567170037352 +122000 ekin = 8.62100116395953 | erot = 15.2939804912639 | epot = -78.3716986607707 | etot = -54.4567170055472 +123000 ekin = 8.80694171731981 | erot = 15.2541500009288 | epot = -78.517808725228 | etot = -54.4567170069794 +124000 ekin = 8.91776467099437 | erot = 15.164053588948 | epot = -78.5385352677523 | etot = -54.4567170078099 +125000 ekin = 8.94674800947867 | erot = 15.0163836749145 | epot = -78.4198486922972 | etot = -54.456717007904 +126000 ekin = 8.89353650630918 | erot = 14.8103820375844 | epot = -78.1606355512052 | etot = -54.4567170073116 +127000 ekin = 8.7629508625382 | erot = 14.5505189841118 | epot = -77.7701868527644 | etot = -54.4567170061144 +128000 ekin = 8.56410993715598 | erot = 14.2447035162395 | epot = -77.2655304577616 | etot = -54.4567170043662 +129000 ekin = 8.30998017116448 | erot = 13.9055852316459 | epot = -76.67228240508 | etot = -54.4567170022696 +130000 ekin = 8.01596533696713 | erot = 13.5489606027722 | epot = -76.0216429397722 | etot = -54.4567170000329 +131000 ekin = 7.69857959330859 | erot = 13.1919558696619 | epot = -75.347252460815 | etot = -54.4567169978444 +132000 ekin = 7.37430715048895 | erot = 12.851283884861 | epot = -74.6823080312056 | etot = -54.4567169958556 +133000 ekin = 7.05869350217223 | erot = 12.5417841519169 | epot = -74.057194648267 | etot = -54.4567169941778 +134000 ekin = 6.76568000840881 | erot = 12.2753517528745 | epot = -73.4977487541602 | etot = -54.4567169928769 +135000 ekin = 6.50716750003275 | erot = 12.0602618213903 | epot = -73.0241463134165 | etot = -54.4567169919934 +136000 ekin = 6.29276806011983 | erot = 11.9007845740752 | epot = -72.6502696257304 | etot = -54.4567169915353 +137000 ekin = 6.12969309854662 | erot = 11.7970866991193 | epot = -72.3834967891649 | etot = -54.456716991499 +138000 ekin = 6.02273320867693 | erot = 11.7455527096604 | epot = -72.2250029101856 | etot = -54.4567169918483 +139000 ekin = 5.97430093912947 | erot = 11.7390915567055 | epot = -72.170109488443 | etot = -54.456716992608 +140000 ekin = 5.98450304637417 | erot = 11.7662502093776 | epot = -72.2074702494665 | etot = -54.4567169937147 +141000 ekin = 6.05123669074375 | erot = 11.8124070325109 | epot = -72.3203607183682 | etot = -54.4567169951136 +142000 ekin = 6.17033803011782 | erot = 11.8605042646639 | epot = -72.4875592915082 | etot = -54.4567169967265 +143000 ekin = 6.33580648591441 | erot = 11.8920252829291 | epot = -72.6845487670624 | etot = -54.456716998219 +144000 ekin = 6.54012675510799 | erot = 11.8891823611252 | epot = -72.8860261161669 | etot = -54.4567169999337 +145000 ekin = 6.77470074055112 | erot = 11.8353291244163 | epot = -73.0667468664381 | etot = -54.4567170014707 +146000 ekin = 7.03037496397093 | erot = 11.7160243954377 | epot = -73.2031163621673 | etot = -54.4567170027587 +147000 ekin = 7.29665364400731 | erot = 11.5220998482973 | epot = -73.27547049583 | etot = -54.4567170035254 +148000 ekin = 7.56413207766569 | erot = 11.2503161699873 | epot = -73.2711652513975 | etot = -54.4567170037445 +149000 ekin = 7.82550108771552 | erot = 10.9039474189382 | epot = -73.1861655100572 | etot = -54.4567170034035 +150000 ekin = 8.07523421780362 | erot = 10.4929157971022 | epot = -73.0248670174482 | etot = -54.4567170025424 +151000 ekin = 8.3098163223035 | erot = 10.0329247877117 | epot = -72.7994581112916 | etot = -54.4567170012765 +152000 ekin = 8.52773011311644 | erot = 9.54384337568687 | epot = -72.5282904885589 | etot = -54.4567169997555 +153000 ekin = 8.72920635330158 | erot = 9.04773752673217 | epot = -72.2336608781799 | etot = -54.4567169981462 +154000 ekin = 8.91578242577698 | erot = 8.56683521279237 | epot = -71.9393346351768 | etot = -54.4567169966075 +155000 ekin = 9.08973687645563 | erot = 8.1216936934817 | epot = -71.6681475652126 | etot = -54.4567169952753 +156000 ekin = 9.25347765695021 | erot = 7.72974563989849 | epot = -71.4399402910998 | etot = -54.4567169942511 +157000 ekin = 9.40896984476819 | erot = 7.40429996451988 | epot = -71.2699868028811 | etot = -54.456716993593 +158000 ekin = 9.55725976320102 | erot = 7.15399036856533 | epot = -71.1679671251185 | etot = -54.4567169933522 +159000 ekin = 9.69799996758521 | erot = 6.98263031176904 | epot = -71.1373472728716 | etot = -54.4567169935173 +160000 ekin = 9.82927262106972 | erot = 6.88943240361959 | epot = -71.1754220187509 | etot = -54.4567169940616 +161000 ekin = 9.947526276393 | erot = 6.86953876421116 | epot = -71.2737820355287 | etot = -54.4567169949245 +162000 ekin = 10.0476688890869 | erot = 6.91484346812827 | epot = -71.4192293532371 | etot = -54.4567169960219 +163000 ekin = 10.123328928587 | erot = 7.01508857895077 | epot = -71.5951345047789 | etot = -54.4567169972412 +164000 ekin = 10.1672866918974 | erot = 7.15919485891775 | epot = -71.7831985492644 | etot = -54.4567169984493 +165000 ekin = 10.1720714801839 | erot = 7.33674388087005 | epot = -71.9655323605553 | etot = -54.4567169995013 +166000 ekin = 10.1307061587117 | erot = 7.53947176071147 | epot = -72.1268949196792 | etot = -54.4567170002561 +167000 ekin = 10.0375550044402 | erot = 7.76257261597399 | epot = -72.2568446210101 | etot = -54.4567170005959 +168000 ekin = 9.88919379239882 | erot = 8.00559837770909 | epot = -72.3515091705551 | etot = -54.4567170004472 +169000 ekin = 9.68518014710124 | erot = 8.27274634403603 | epot = -72.4146434909393 | etot = -54.456716999802 +170000 ekin = 9.42857099718412 | erot = 8.57239606367951 | epot = -72.4576840595929 | etot = -54.4567169987293 +171000 ekin = 9.12604219834231 | erot = 8.91588733602144 | epot = -72.4986465317343 | etot = -54.4567169973706 +172000 ekin = 8.78753113653312 | erot = 9.31569783313693 | epot = -72.5599459655886 | etot = -54.4567169959186 +173000 ekin = 8.43073965989606 | erot = 9.7841793241114 | epot = -72.6716359780365 | etot = -54.4567169940291 +174000 ekin = 8.08793433498408 | erot = 10.330499917481 | epot = -72.8751512464577 | etot = -54.4567169939927 +175000 ekin = 7.76668155628402 | erot = 10.9530367882605 | epot = -73.1764353387626 | etot = -54.4567169942181 +176000 ekin = 7.47150671335435 | erot = 11.6457657834648 | epot = -73.5739894915328 | etot = -54.4567169947137 +177000 ekin = 7.20629810214466 | erot = 12.3991540124657 | epot = -74.0621691100488 | etot = -54.4567169954385 +178000 ekin = 6.9741272880116 | erot = 13.2004427724153 | epot = -74.6312870569044 | etot = -54.4567169964775 +179000 ekin = 6.777261372753 | erot = 14.0344360010824 | epot = -75.2684143712779 | etot = -54.4567169974425 +180000 ekin = 6.61731488748121 | erot = 14.886465584398 | epot = -75.9604974702741 | etot = -54.4567169983949 +181000 ekin = 6.49550388719761 | erot = 15.740890928748 | epot = -76.6931118153624 | etot = -54.4567169994167 +182000 ekin = 6.4129639266329 | erot = 16.5825261501067 | epot = -77.4522070769592 | etot = -54.4567170002196 +183000 ekin = 6.37096768346922 | erot = 17.3990430380152 | epot = -78.2267277223741 | etot = -54.4567170008897 +184000 ekin = 6.37100453718988 | erot = 18.1796029220147 | epot = -79.007324460659 | etot = -54.4567170014544 +185000 ekin = 6.41457925655334 | erot = 18.9145289221487 | epot = -79.7858251806977 | etot = -54.4567170019957 +186000 ekin = 6.50258553919727 | erot = 19.5946185261417 | epot = -80.5539210679911 | etot = -54.4567170026522 +187000 ekin = 6.63421344627162 | erot = 20.2101022369816 | epot = -81.3010326868601 | etot = -54.4567170036069 +188000 ekin = 6.80554165522624 | erot = 20.7494117392046 | epot = -82.0116703994637 | etot = -54.4567170050328 +189000 ekin = 7.00820348124158 | erot = 21.198178393125 | epot = -82.6630988813723 | etot = -54.4567170070057 +190000 ekin = 7.2286852193232 | erot = 21.5391098111538 | epot = -83.2245120398958 | etot = -54.4567170094187 +191000 ekin = 7.4477192848755 | erot = 21.7494170056975 | epot = -83.6538533032756 | etot = -54.4567170127026 +192000 ekin = 7.64125751955868 | erot = 21.804820778351 | epot = -83.902795312323 | etot = -54.4567170144133 +193000 ekin = 7.78828740684676 | erot = 21.699167392686 | epot = -83.9441718146323 | etot = -54.4567170150995 +194000 ekin = 7.87257389701353 | erot = 21.4375246080157 | epot = -83.7668155195151 | etot = -54.4567170144859 +195000 ekin = 7.88499447656609 | erot = 21.0374826850363 | epot = -83.379194174065 | etot = -54.4567170124625 +196000 ekin = 7.82454827833309 | erot = 20.5296762951792 | epot = -82.8109415829978 | etot = -54.4567170094855 +197000 ekin = 7.69767598869487 | erot = 19.9506603805391 | epot = -82.1050533754226 | etot = -54.4567170061886 +198000 ekin = 7.51633971742089 | erot = 19.3369849795413 | epot = -81.3100416995845 | etot = -54.4567170026223 +199000 ekin = 7.29564326175657 | erot = 18.7231663844391 | epot = -80.475526646081 | etot = -54.4567169998853 +200000 ekin = 7.05165448325243 | erot = 18.1349004645742 | epot = -79.6432719456259 | etot = -54.4567169977993 +201000 ekin = 6.79980702715613 | erot = 17.5878866996096 | epot = -78.8444107231904 | etot = -54.4567169964247 +202000 ekin = 6.55389674542505 | erot = 17.0887428909435 | epot = -78.0993566320929 | etot = -54.4567169957244 +203000 ekin = 6.32553934601821 | erot = 16.635910212878 | epot = -77.4181665545157 | etot = -54.4567169956195 +204000 ekin = 6.12389931338586 | erot = 16.2210487374556 | epot = -76.8016650468549 | etot = -54.4567169960135 +205000 ekin = 5.95555747603993 | erot = 15.8306192384133 | epot = -76.2428937112566 | etot = -54.4567169968033 +206000 ekin = 5.82447629752423 | erot = 15.4475601715623 | epot = -75.7287534669561 | etot = -54.4567169978695 +207000 ekin = 5.73209725915215 | erot = 15.053105252153 | epot = -75.24191951037 | etot = -54.4567169990648 +208000 ekin = 5.67763110960464 | erot = 14.6288167787821 | epot = -74.7631648885979 | etot = -54.4567170002112 +209000 ekin = 5.65856116655253 | erot = 14.1588249337379 | epot = -74.274103101405 | etot = -54.4567170011145 +210000 ekin = 5.67128286639217 | erot = 13.6320871718289 | epot = -73.7600870398271 | etot = -54.456717001606 +211000 ekin = 5.71170580201778 | erot = 13.0442947184013 | epot = -73.2127175220048 | etot = -54.4567170015858 +212000 ekin = 5.77563179366534 | erot = 12.3989793850584 | epot = -72.631328179774 | etot = -54.4567170010502 +213000 ekin = 5.85883529486842 | erot = 11.7074993993216 | epot = -72.0230516942805 | etot = -54.4567170000905 +214000 ekin = 5.95694378807573 | erot = 10.9878661192751 | epot = -71.4015269062056 | etot = -54.4567169988548 +215000 ekin = 6.06530909503309 | erot = 10.2626621519509 | epot = -70.7846882444977 | etot = -54.4567169975137 +216000 ekin = 6.17900319439831 | erot = 9.55646209150858 | epot = -70.1921822821386 | etot = -54.4567169962318 +217000 ekin = 6.29293379836523 | erot = 8.89318379220252 | epot = -69.6428345857182 | etot = -54.4567169951505 +218000 ekin = 6.40198693071945 | erot = 8.29373644845956 | epot = -69.1524403735559 | etot = -54.4567169943768 +219000 ekin = 6.50112265239607 | erot = 7.77424405643308 | epot = -68.7320837028041 | etot = -54.456716993975 +220000 ekin = 6.5854259900538 | erot = 7.34501698346227 | epot = -68.387159967471 | etot = -54.4567169939549 +221000 ekin = 6.65016990044527 | erot = 7.01032033730988 | epot = -68.1172072320316 | etot = -54.4567169942764 +222000 ekin = 6.69094775781806 | erot = 6.76886488025023 | epot = -67.916529632925 | etot = -54.4567169948567 +223000 ekin = 6.70389570636201 | erot = 6.61485079073771 | epot = -67.7754634926876 | etot = -54.4567169955879 +224000 ekin = 6.68598136532681 | erot = 6.53933986021686 | epot = -67.6820382218994 | etot = -54.4567169963558 +225000 ekin = 6.63530548008065 | erot = 6.53171636120698 | epot = -67.6237388383031 | etot = -54.4567169970154 +226000 ekin = 6.55135057790585 | erot = 6.58128483353357 | epot = -67.5893524090299 | etot = -54.4567169975904 +227000 ekin = 6.43512370214175 | erot = 6.67791109034028 | epot = -67.5697517904632 | etot = -54.4567169979811 +228000 ekin = 6.2891897097421 | erot = 6.81247705117203 | epot = -67.5583837590954 | etot = -54.4567169981813 +229000 ekin = 6.11756588060394 | erot = 6.97743477794333 | epot = -67.5517176567565 | etot = -54.4567169982092 +230000 ekin = 5.92551276691658 | erot = 7.16674212049509 | epot = -67.5489718855092 | etot = -54.4567169980975 +231000 ekin = 5.71926565755888 | erot = 7.37564891103015 | epot = -67.5516315664655 | etot = -54.4567169978765 +232000 ekin = 5.50574389394642 | erot = 7.60035647333501 | epot = -67.5628173648775 | etot = -54.4567169975961 +233000 ekin = 5.29225977425841 | erot = 7.83770399532855 | epot = -67.586680766864 | etot = -54.456716997277 +234000 ekin = 5.08624392068214 | erot = 8.08503631201065 | epot = -67.6279972296341 | etot = -54.4567169969414 +235000 ekin = 4.89494104384804 | erot = 8.33999580226642 | epot = -67.6916538427518 | etot = -54.4567169966373 +236000 ekin = 4.72509234581121 | erot = 8.6002992433848 | epot = -67.782108585585 | etot = -54.456716996389 +237000 ekin = 4.58266021003873 | erot = 8.86357795327266 | epot = -67.9029551595412 | etot = -54.4567169962298 +238000 ekin = 4.47254260204247 | erot = 9.12720418840754 | epot = -68.0564637866322 | etot = -54.4567169961822 +239000 ekin = 4.39833350162575 | erot = 9.38820734227518 | epot = -68.2432578401578 | etot = -54.4567169962569 +240000 ekin = 4.36216127770996 | erot = 9.64334632220632 | epot = -68.462224596357 | etot = -54.4567169964407 +241000 ekin = 4.36462932001306 | erot = 9.88937569308421 | epot = -68.7107220098002 | etot = -54.4567169967029 +242000 ekin = 4.40486892553746 | erot = 10.1234451005874 | epot = -68.9850310231344 | etot = -54.4567169970095 +243000 ekin = 4.48069651384412 | erot = 10.3436703820956 | epot = -69.2810838932206 | etot = -54.4567169972809 +244000 ekin = 4.58885218173589 | erot = 10.5497495785184 | epot = -69.5953187577396 | etot = -54.4567169974854 +245000 ekin = 4.72528226906678 | erot = 10.7433460022161 | epot = -69.9253452688674 | etot = -54.4567169975846 +246000 ekin = 4.88542118270109 | erot = 10.9282390794581 | epot = -70.2703772597352 | etot = -54.456716997576 +247000 ekin = 5.06442778965819 | erot = 11.1101246208806 | epot = -70.6312694080245 | etot = -54.4567169974857 +248000 ekin = 5.25733886261718 | erot = 11.29603558528 | epot = -71.010091445268 | etot = -54.4567169973708 +249000 ekin = 5.45911617616127 | erot = 11.4934186026681 | epot = -71.4092517761424 | etot = -54.456716997313 +250000 ekin = 5.66458445083577 | erot = 11.7089626303623 | epot = -71.830264078606 | etot = -54.4567169974079 +251000 ekin = 5.86828470152281 | erot = 11.9473320827919 | epot = -72.272333782062 | etot = -54.4567169977473 +252000 ekin = 6.06430127912922 | erot = 12.2100106162568 | epot = -72.7310288937809 | etot = -54.4567169983949 +253000 ekin = 6.24616780492761 | erot = 12.494513748408 | epot = -73.1973985526896 | etot = -54.4567169993539 +254000 ekin = 6.40690922038896 | erot = 12.7941888151854 | epot = -73.6578150361466 | etot = -54.4567170005723 +255000 ekin = 6.5393836854708 | erot = 13.0989475895866 | epot = -74.09504827693 | etot = -54.4567170018726 +256000 ekin = 6.63705992686618 | erot = 13.3969420757797 | epot = -74.4907190057148 | etot = -54.4567170030689 +257000 ekin = 6.69484132858293 | erot = 13.6765522910225 | epot = -74.8281106235613 | etot = -54.4567170039558 +258000 ekin = 6.70989585739654 | erot = 13.9284862768558 | epot = -75.0950991386068 | etot = -54.4567170043544 +259000 ekin = 6.68225912100175 | erot = 14.1474604164245 | epot = -75.2864365416673 | etot = -54.456717004241 +260000 ekin = 6.61492696705933 | erot = 14.3327847112053 | epot = -75.4044286819652 | etot = -54.4567170037005 +261000 ekin = 6.51342916846536 | erot = 14.4875948089552 | epot = -75.4577409802919 | etot = -54.4567170028714 +262000 ekin = 6.38502298989557 | erot = 14.6177175279255 | epot = -75.4594575197531 | etot = -54.456717001932 +263000 ekin = 6.23773151258861 | erot = 14.730099973026 | epot = -75.4245484866763 | etot = -54.4567170010617 +264000 ekin = 6.07942833310793 | erot = 14.8312906384176 | epot = -75.3674359719046 | etot = -54.456717000379 +265000 ekin = 5.91711592011929 | erot = 14.9263499746167 | epot = -75.3001828947035 | etot = -54.4567169999675 +266000 ekin = 5.7564789891914 | erot = 15.018125069079 | epot = -75.2313210581377 | etot = -54.4567169998673 +267000 ekin = 5.60177946975274 | erot = 15.1067951880419 | epot = -75.1652916578647 | etot = -54.4567170000701 +268000 ekin = 5.45615379098727 | erot = 15.1897452349394 | epot = -75.1026160264288 | etot = -54.4567170005022 +269000 ekin = 5.32235014694693 | erot = 15.2617179030259 | epot = -75.0407850514157 | etot = -54.4567170014429 +270000 ekin = 5.20387607982337 | erot = 15.3135128498233 | epot = -74.9741059315122 | etot = -54.4567170018656 +271000 ekin = 5.10637822315298 | erot = 15.3372496535252 | epot = -74.9003448785808 | etot = -54.4567170019026 +272000 ekin = 5.0388518748126 | erot = 15.327624841932 | epot = -74.8231937182346 | etot = -54.45671700149 +273000 ekin = 5.01411589731478 | erot = 15.2821745715711 | epot = -74.753007469433 | etot = -54.4567170005471 +274000 ekin = 5.04786741773059 | erot = 15.2025250199031 | epot = -74.7071094369017 | etot = -54.456716999268 +275000 ekin = 5.15594350432443 | erot = 15.0944700838399 | epot = -74.7071305861059 | etot = -54.4567169979416 +276000 ekin = 5.35014893903254 | erot = 14.9659361282872 | epot = -74.7728020645917 | etot = -54.456716997272 +277000 ekin = 5.63387543033584 | erot = 14.8238652605444 | epot = -74.9144576883746 | etot = -54.4567169974944 +278000 ekin = 5.9992050625418 | erot = 14.6727240463587 | epot = -75.1286461075964 | etot = -54.4567169986959 +279000 ekin = 6.42692112008834 | erot = 14.5136996025157 | epot = -75.3973377231713 | etot = -54.4567170005673 +280000 ekin = 6.88964247825228 | erot = 14.3457897766202 | epot = -75.6921492574948 | etot = -54.4567170026223 +281000 ekin = 7.35680808435014 | erot = 14.1678692303747 | epot = -75.9813943196878 | etot = -54.4567170049629 +282000 ekin = 7.79894530205569 | erot = 13.97831316129 | epot = -76.233975469457 | etot = -54.4567170061112 +283000 ekin = 8.19329732426334 | erot = 13.7802856701195 | epot = -76.4303000007534 | etot = -54.4567170063705 +284000 ekin = 8.52584895841343 | erot = 13.5821656429456 | epot = -76.5647316071554 | etot = -54.4567170057964 +285000 ekin = 8.79110175655349 | erot = 13.3960594628958 | epot = -76.6438782240551 | etot = -54.4567170046058 +286000 ekin = 8.99062132696418 | erot = 13.236122516321 | epot = -76.6834608463903 | etot = -54.4567170031052 +287000 ekin = 9.13075096351883 | erot = 13.1164152547882 | epot = -76.703883219916 | etot = -54.456717001609 +288000 ekin = 9.22014020608195 | erot = 13.0487281533272 | epot = -76.7255853597968 | etot = -54.4567170003877 +289000 ekin = 9.26758159069438 | erot = 13.0407526423324 | epot = -76.7650512326496 | etot = -54.4567169996229 +290000 ekin = 9.2804545878987 | erot = 13.0948897576411 | epot = -76.8320613449326 | etot = -54.4567169993928 +291000 ekin = 9.26388652305205 | erot = 13.2078630291939 | epot = -76.9284665519251 | etot = -54.4567169996791 +292000 ekin = 9.22058026560491 | erot = 13.371134477086 | epot = -77.0484317430758 | etot = -54.4567170003849 +293000 ekin = 9.15114447321159 | erot = 13.5719438956133 | epot = -77.1798053701999 | etot = -54.456717001375 +294000 ekin = 9.05470928641344 | erot = 13.7944688657478 | epot = -77.3058951547474 | etot = -54.4567170025862 +295000 ekin = 8.92962793964952 | erot = 14.0209919623942 | epot = -77.4073369058163 | etot = -54.4567170037725 +296000 ekin = 8.77413837932213 | erot = 14.2337556111685 | epot = -77.4646109953927 | etot = -54.4567170049021 +297000 ekin = 8.58694141176616 | erot = 14.415611799112 | epot = -77.4592702167747 | etot = -54.4567170058966 +298000 ekin = 8.3677146408304 | erot = 14.5507736801909 | epot = -77.3752053276984 | etot = -54.4567170066771 +299000 ekin = 8.1175782838731 | erot = 14.6256180333538 | epot = -77.199913324391 | etot = -54.4567170071641 +300000 ekin = 7.83948860310923 | erot = 14.6295386097215 | epot = -76.9257442201147 | etot = -54.4567170072839 +301000 ekin = 7.53848779196876 | erot = 14.5557753435617 | epot = -76.5509801425209 | etot = -54.4567170069904 +302000 ekin = 7.22172227244953 | erot = 14.4020558262223 | epot = -76.0804951049517 | etot = -54.4567170062799 +303000 ekin = 6.89817001546493 | erot = 14.1708739456024 | epot = -75.5257609662668 | etot = -54.4567170051995 +304000 ekin = 6.5780826193155 | erot = 13.8692983758872 | epot = -74.9040979990421 | etot = -54.4567170038394 +305000 ekin = 6.2722234776866 | erot = 13.5083194093766 | epot = -74.237259889379 | etot = -54.4567170023159 +306000 ekin = 5.99103930573308 | erot = 13.1018578904741 | epot = -73.5496141969571 | etot = -54.4567170007499 +307000 ekin = 5.74391705620338 | erot = 12.6656285179015 | epot = -72.8662625733495 | etot = -54.4567169992446 +308000 ekin = 5.53864734382918 | erot = 12.2160468439072 | epot = -72.2114111856066 | etot = -54.4567169978702 +309000 ekin = 5.38115498326384 | erot = 11.7690964633624 | epot = -71.6069684433639 | etot = -54.4567169967377 +310000 ekin = 5.27549820636912 | erot = 11.3394194656006 | epot = -71.0716346677099 | etot = -54.4567169957402 +311000 ekin = 5.22401044243336 | erot = 10.9405074525337 | epot = -70.6212348899248 | etot = -54.4567169949577 +312000 ekin = 5.22752009860295 | erot = 10.5837867729379 | epot = -70.2680238659518 | etot = -54.4567169944109 +313000 ekin = 5.28556911025189 | erot = 10.2780287119632 | epot = -70.0203148163499 | etot = -54.4567169941348 +314000 ekin = 5.39655367391962 | erot = 10.0287341725174 | epot = -69.8820048406112 | etot = -54.4567169941742 +315000 ekin = 5.55776516265775 | erot = 9.83752336499865 | epot = -69.8520055222255 | etot = -54.4567169945691 +316000 ekin = 5.7653530457615 | erot = 9.70164580928948 | epot = -69.9237158503973 | etot = -54.4567169953463 +317000 ekin = 6.01426692501809 | erot = 9.61377206320262 | epot = -70.0847559847169 | etot = -54.4567169964962 +318000 ekin = 6.29825476429367 | erot = 9.56224828021495 | epot = -70.3172200424689 | etot = -54.4567169979603 +319000 ekin = 6.60999451535819 | erot = 9.53197557681878 | epot = -70.5986870917947 | etot = -54.4567169996177 +320000 ekin = 6.94141382335311 | erot = 9.50599899522209 | epot = -70.9041298198628 | etot = -54.4567170012876 +321000 ekin = 7.28420684013784 | erot = 9.46773994829997 | epot = -71.2086637911906 | etot = -54.4567170027528 +322000 ekin = 7.63049375597147 | erot = 9.40359379845071 | epot = -71.4908045582218 | etot = -54.4567170037996 +323000 ekin = 7.97350371440688 | erot = 9.30540350738197 | epot = -71.7356242260594 | etot = -54.4567170042706 +324000 ekin = 8.30812216472291 | erot = 9.17221603057476 | epot = -71.9370551994056 | etot = -54.4567170041079 +325000 ekin = 8.63115493818506 | erot = 9.01082149334007 | epot = -72.0986934348975 | etot = -54.4567170033723 +326000 ekin = 8.94122829509857 | erot = 8.83486894706814 | epot = -72.2328142444007 | etot = -54.456717002234 +327000 ekin = 9.2383416399717 | erot = 8.66273411451335 | epot = -72.3577927554137 | etot = -54.4567170009287 +328000 ekin = 9.52317541129448 | erot = 8.51461710979976 | epot = -72.494509520808 | etot = -54.4567169997138 +329000 ekin = 9.79629908031618 | erot = 8.40945765598148 | epot = -72.662473735117 | etot = -54.4567169988193 +330000 ekin = 10.0574197993405 | erot = 8.36217436293344 | epot = -72.8763111606947 | etot = -54.4567169984207 +331000 ekin = 10.3047815002149 | erot = 8.38155728442706 | epot = -73.1430557832698 | etot = -54.4567169986279 +332000 ekin = 10.5347934531765 | erot = 8.46897862473395 | epot = -73.4604890773827 | etot = -54.4567169994722 +333000 ekin = 10.7419525181563 | erot = 8.61799790191855 | epot = -73.8166674209773 | etot = -54.4567170009025 +334000 ekin = 10.9191228830018 | erot = 8.81492290908233 | epot = -74.1907627948531 | etot = -54.456717002769 +335000 ekin = 11.0582310034251 | erot = 9.04039212109867 | epot = -74.5553401293494 | etot = -54.4567170048256 +336000 ekin = 11.1513905495702 | erot = 9.27198870541487 | epot = -74.8800962617268 | etot = -54.4567170067418 +337000 ekin = 11.1923691999824 | erot = 9.48771814312567 | epot = -75.1368043512572 | etot = -54.4567170081491 +338000 ekin = 11.1781584914541 | erot = 9.66988639695432 | epot = -75.304761897128 | etot = -54.4567170087196 +339000 ekin = 11.110273163195 | erot = 9.80861367328994 | epot = -75.3756038447384 | etot = -54.4567170082535 +340000 ekin = 10.9953796290017 | erot = 9.90409604937616 | epot = -75.3561926851294 | etot = -54.4567170067515 +341000 ekin = 10.8449930881317 | erot = 9.96693425469623 | epot = -75.2686443472476 | etot = -54.4567170044196 +342000 ekin = 10.6742553473666 | erot = 10.0163686561537 | epot = -75.1473410051374 | etot = -54.4567170016172 +343000 ekin = 10.5000860602567 | erot = 10.0768729195859 | epot = -75.0336759786075 | etot = -54.4567169987649 +344000 ekin = 10.3391511438661 | erot = 10.1739718598885 | epot = -74.9698400000093 | etot = -54.4567169962547 +345000 ekin = 10.2060562002225 | erot = 10.3301918101523 | epot = -74.9929650047638 | etot = -54.4567169943891 +346000 ekin = 10.1120018691326 | erot = 10.5617784619961 | epot = -75.1304973244953 | etot = -54.4567169933667 +347000 ekin = 10.0639419677312 | erot = 10.8764329835278 | epot = -75.3970919445539 | etot = -54.4567169932949 +348000 ekin = 10.0641555602939 | erot = 11.2720257324416 | epot = -75.7928982869476 | etot = -54.4567169942121 +349000 ekin = 10.1101145523998 | erot = 11.7361477401378 | epot = -76.3029792886303 | etot = -54.4567169960927 +350000 ekin = 10.1945825218777 | erot = 12.2464414545011 | epot = -76.8977409752211 | etot = -54.4567169988423 +351000 ekin = 10.3059767731242 | erot = 12.7718298178647 | epot = -77.5345235932589 | etot = -54.45671700227 +352000 ekin = 10.4291136841137 | erot = 13.2749133139495 | epot = -78.1607440041122 | etot = -54.456717006049 +353000 ekin = 10.5464827220645 | erot = 13.715787024313 | epot = -78.7189867560902 | etot = -54.4567170097128 +354000 ekin = 10.640108173953 | erot = 14.0572291869667 | epot = -79.1540543736269 | etot = -54.4567170127073 +355000 ekin = 10.6938478547007 | erot = 14.2706326977504 | epot = -79.4211975669542 | etot = -54.456717014503 +356000 ekin = 10.6957117760324 | erot = 14.3414067966647 | epot = -79.4938355874482 | etot = -54.4567170147512 +357000 ekin = 10.6396104112823 | erot = 14.2722652226267 | epot = -79.3685926473108 | etot = -54.4567170134019 +358000 ekin = 10.5262520486607 | erot = 14.0832401802047 | epot = -79.066209238702 | etot = -54.4567170098366 +359000 ekin = 10.3670012344474 | erot = 13.8092169878407 | epot = -78.6329352288687 | etot = -54.4567170065806 +360000 ekin = 10.1730345911612 | erot = 13.4915235481061 | epot = -78.1212751423994 | etot = -54.456717003132 +361000 ekin = 9.95554687781411 | erot = 13.1714216600755 | epot = -77.5836855379466 | etot = -54.456717000057 +362000 ekin = 9.72626696401215 | erot = 12.8843171182361 | epot = -77.0673010799981 | etot = -54.4567169977498 +363000 ekin = 9.49594699774894 | erot = 12.6552376501816 | epot = -76.6079016443356 | etot = -54.456716996405 +364000 ekin = 9.27348051447418 | erot = 12.4966397003795 | epot = -76.2268372108837 | etot = -54.45671699603 +365000 ekin = 9.06556428137841 | erot = 12.4084359560849 | epot = -75.9307172339607 | etot = -54.4567169964974 +366000 ekin = 8.8767156877772 | erot = 12.3798183116203 | epot = -75.7132509969821 | etot = -54.4567169975845 +367000 ekin = 8.70950256435238 | erot = 12.3923063931854 | epot = -75.5585259565708 | etot = -54.456716999033 +368000 ekin = 8.56482533239843 | erot = 12.4233361953136 | epot = -75.4448785283136 | etot = -54.4567170006016 +369000 ekin = 8.44216266247639 | erot = 12.4496962572969 | epot = -75.3485759218763 | etot = -54.456717002103 +370000 ekin = 8.33975827581587 | erot = 12.4502709028933 | epot = -75.2467461821205 | etot = -54.4567170034114 +371000 ekin = 8.25479796578774 | erot = 12.407860932567 | epot = -75.1193759028043 | etot = -54.4567170044495 +372000 ekin = 8.1836687896073 | erot = 12.3101981041747 | epot = -74.950583898938 | etot = -54.4567170051561 +373000 ekin = 8.12237120099796 | erot = 12.150469466896 | epot = -74.7295576733628 | etot = -54.4567170054689 +374000 ekin = 8.06677539353194 | erot = 11.9273562293612 | epot = -74.4508486283192 | etot = -54.456717005426 +375000 ekin = 8.01350111913413 | erot = 11.645320521957 | epot = -74.1155386458676 | etot = -54.4567170047766 +376000 ekin = 7.96091572447976 | erot = 11.3149868234253 | epot = -73.7326195516215 | etot = -54.4567170037164 +377000 ekin = 7.90852881942141 | erot = 10.9517029979008 | epot = -73.3169488196991 | etot = -54.4567170023769 +378000 ekin = 7.85672904350658 | erot = 10.5738384909262 | epot = -72.887284535377 | etot = -54.4567170009443 +379000 ekin = 7.80630927767902 | erot = 10.2005458441653 | epot = -72.4635721214624 | etot = -54.4567169996181 +380000 ekin = 7.75800079078551 | erot = 9.8494529907635 | epot = -72.064170780094 | etot = -54.456716998545 +381000 ekin = 7.71644600862591 | erot = 9.53800624561232 | epot = -71.7111692500814 | etot = -54.4567169958432 +382000 ekin = 7.68441527892619 | erot = 9.27832089835142 | epot = -71.4194531731731 | etot = -54.4567169958955 +383000 ekin = 7.65787566183404 | erot = 9.07303517126605 | epot = -71.187627829087 | etot = -54.4567169959869 +384000 ekin = 7.63460910810198 | erot = 8.9224118898537 | epot = -71.0137379939037 | etot = -54.456716995948 +385000 ekin = 7.6149535164395 | erot = 8.82611541868757 | epot = -70.8977859308139 | etot = -54.4567169956869 +386000 ekin = 7.60189486281613 | erot = 8.78441843695066 | epot = -70.8430302949976 | etot = -54.4567169952308 +387000 ekin = 7.60041891103307 | erot = 8.79838942462568 | epot = -70.8555253303886 | etot = -54.4567169947299 +388000 ekin = 7.61622683362204 | erot = 8.86894752211043 | epot = -70.9418913501462 | etot = -54.4567169944138 +389000 ekin = 7.65411397461264 | erot = 8.99508106939575 | epot = -71.1059120385311 | etot = -54.4567169945227 +390000 ekin = 7.71640194413937 | erot = 9.17181221608584 | epot = -71.3449311554853 | etot = -54.4567169952601 +391000 ekin = 7.80179289421955 | erot = 9.38846927313634 | epot = -71.6469791640544 | etot = -54.4567169966985 +392000 ekin = 7.90489667240788 | erot = 9.62803617098498 | epot = -71.9896498421672 | etot = -54.4567169987743 +393000 ekin = 8.01656398898028 | erot = 9.86778742621853 | epot = -72.3410684164769 | etot = -54.4567170012781 +394000 ekin = 8.12500523168265 | erot = 10.0813107732248 | epot = -72.6630330087891 | etot = -54.4567170038816 +395000 ekin = 8.21751488333172 | erot = 10.2416672650812 | epot = -72.9158991546114 | etot = -54.4567170061985 +396000 ekin = 8.2824936976285 | erot = 10.3253499492592 | epot = -73.0645606546968 | etot = -54.456717007809 +397000 ekin = 8.3113926603245 | erot = 10.3159449128745 | epot = -73.0840545817383 | etot = -54.4567170085394 +398000 ekin = 8.30021982541439 | erot = 10.2060347710596 | epot = -72.9629716046272 | etot = -54.4567170081532 +399000 ekin = 8.25031816200703 | erot = 9.99940615794297 | epot = -72.7064413267589 | etot = -54.4567170068089 +400000 ekin = 8.16827445227634 | erot = 9.7097015502967 | epot = -72.3346930072091 | etot = -54.456717004636 +401000 ekin = 8.06453103741583 | erot = 9.35834706105757 | epot = -71.8795951005835 | etot = -54.4567170021101 +402000 ekin = 7.95192509945075 | erot = 8.97202468748702 | epot = -71.3806667861405 | etot = -54.4567169992027 +403000 ekin = 7.84555125758021 | erot = 8.57971802937037 | epot = -70.8819862833966 | etot = -54.456716996446 +404000 ekin = 7.76002341839152 | erot = 8.20898478878102 | epot = -70.425725201349 | etot = -54.4567169941765 +405000 ekin = 7.70732931836054 | erot = 7.8837751017023 | epot = -70.0478214124161 | etot = -54.4567169923533 +406000 ekin = 7.69678612080616 | erot = 7.62266799265398 | epot = -69.7761711045908 | etot = -54.4567169911307 +407000 ekin = 7.73513354697998 | erot = 7.43808993656357 | epot = -69.6299404740833 | etot = -54.4567169905398 +408000 ekin = 7.82571657241241 | erot = 7.33617130722911 | epot = -69.6186048702079 | etot = -54.4567169905664 +409000 ekin = 7.96844969704685 | erot = 7.31680539063558 | epot = -69.7419720788819 | etot = -54.4567169911994 +410000 ekin = 8.15983887506257 | erot = 7.37383443939548 | epot = -69.9903903068786 | etot = -54.4567169924205 +411000 ekin = 8.39302325865663 | erot = 7.4953976334526 | epot = -70.3451378862939 | etot = -54.4567169941847 +412000 ekin = 8.65789214073318 | erot = 7.66460030904681 | epot = -70.7792094461797 | etot = -54.4567169963997 +413000 ekin = 8.94143674964541 | erot = 7.86072523711374 | epot = -71.2588789856516 | etot = -54.4567169988925 +414000 ekin = 9.22856273978891 | erot = 8.06118997496246 | epot = -71.7464697161389 | etot = -54.4567170013875 +415000 ekin = 9.50353222598334 | erot = 8.24426927837509 | epot = -72.2045185078928 | etot = -54.4567170035344 +416000 ekin = 9.75196200032965 | erot = 8.39224874053139 | epot = -72.6009277458497 | etot = -54.4567170049887 +417000 ekin = 9.9629449386187 | erot = 8.49428522215829 | epot = -72.9139471663249 | etot = -54.4567170055479 +418000 ekin = 10.1306180934885 | erot = 8.54795226111053 | epot = -73.1352873597359 | etot = -54.4567170051369 +419000 ekin = 10.2546096453504 | erot = 8.55936156101561 | epot = -73.2706882103206 | etot = -54.4567170039546 +420000 ekin = 10.3392413847947 | erot = 8.54150946849157 | epot = -73.3374678555919 | etot = -54.4567170023057 +421000 ekin = 10.3918587231919 | erot = 8.51150598433048 | epot = -73.3600817080363 | etot = -54.4567170005139 +422000 ekin = 10.4208785143884 | erot = 8.4877866554269 | epot = -73.3653821686634 | etot = -54.4567169988481 +423000 ekin = 10.4340350336987 | erot = 8.48770021699104 | epot = -73.3784522482328 | etot = -54.456716997543 +424000 ekin = 10.4370437707939 | erot = 8.52571262940896 | epot = -73.4194733968421 | etot = -54.4567169966392 +425000 ekin = 10.4323779106235 | erot = 8.61252848638176 | epot = -73.5016237919849 | etot = -54.4567173949797 +426000 ekin = 10.1027691140753 | erot = 8.31084890989174 | epot = -72.8703349960224 | etot = -54.4567169720554 +427000 ekin = 10.5737761012621 | erot = 8.79661991597699 | epot = -73.8271134052882 | etot = -54.4567173880491 +428000 ekin = 10.6073086148619 | erot = 9.02815734228935 | epot = -74.0921832808639 | etot = -54.4567173237126 +429000 ekin = 10.5962992474437 | erot = 9.29502326253138 | epot = -74.3480398354772 | etot = -54.4567173255021 +430000 ekin = 10.5389640746118 | erot = 9.58950094091545 | epot = -74.5851823430212 | etot = -54.4567173274939 +431000 ekin = 10.4245600707616 | erot = 9.89254945457005 | epot = -74.7738268547387 | etot = -54.4567173294071 +432000 ekin = 10.2456183701228 | erot = 10.1831375483389 | epot = -74.8854732493764 | etot = -54.4567173309147 +433000 ekin = 10.0001839880906 | erot = 10.4408608802914 | epot = -74.8977622000884 | etot = -54.4567173317063 +434000 ekin = 9.69355282025833 | erot = 10.6487620299407 | epot = -74.7990321817699 | etot = -54.4567173315709 +435000 ekin = 9.33897175581629 | erot = 10.7957385369187 | epot = -74.5914276231967 | etot = -54.4567173304618 +436000 ekin = 8.95691803307971 | erot = 10.8779295163378 | epot = -74.2915648779456 | etot = -54.4567173285281 +437000 ekin = 8.5729208976939 | erot = 10.8987288383879 | epot = -73.9283670621617 | etot = -54.4567173260799 +438000 ekin = 8.21432291139599 | erot = 10.8675107992332 | epot = -73.5385510341301 | etot = -54.4567173235009 +439000 ekin = 7.90671191648676 | erot = 10.7975744645269 | epot = -73.1610037021589 | etot = -54.4567173211452 +440000 ekin = 7.67083057756313 | erot = 10.7040012563597 | epot = -72.8315491531736 | etot = -54.4567173192507 +441000 ekin = 7.52056261878233 | erot = 10.6019893788208 | epot = -72.5792693155245 | etot = -54.4567173179214 +442000 ekin = 7.46221677065886 | erot = 10.5058719364342 | epot = -72.4248060242353 | etot = -54.4567173171422 +443000 ekin = 7.49495713472296 | erot = 10.4286506059608 | epot = -72.3803250575281 | etot = -54.4567173168443 +444000 ekin = 7.61199665328085 | erot = 10.3816668192465 | epot = -72.4503807894806 | etot = -54.4567173169533 +445000 ekin = 7.80212113162776 | erot = 10.3740565458178 | epot = -72.6328949948733 | etot = -54.4567173174277 +446000 ekin = 8.05121208710603 | erot = 10.4118503345047 | epot = -72.9197797398594 | etot = -54.4567173182487 +447000 ekin = 8.34364339004613 | erot = 10.4968771153954 | epot = -73.2972378248874 | etot = -54.4567173194459 +448000 ekin = 8.66325116930049 | erot = 10.6256625167956 | epot = -73.7456310070778 | etot = -54.4567173209817 +449000 ekin = 8.99432108684567 | erot = 10.788980920788 | epot = -74.2400193304163 | etot = -54.4567173227827 +450000 ekin = 9.32245948922637 | erot = 10.9722541224535 | epot = -74.751430936395 | etot = -54.4567173247151 +451000 ekin = 9.63536145903598 | erot = 11.1568985326443 | epot = -75.2489773182791 | etot = -54.4567173265988 +452000 ekin = 9.92347885287827 | erot = 11.3224562063141 | epot = -75.7026523874227 | etot = -54.4567173282304 +453000 ekin = 10.1805354635802 | erot = 11.4491361056682 | epot = -76.0863888986905 | etot = -54.4567173294422 +454000 ekin = 10.4037376220647 | erot = 11.5201500068694 | epot = -76.3806049590722 | etot = -54.4567173301382 +455000 ekin = 10.5935799379614 | erot = 11.5233605384484 | epot = -76.5736578067262 | etot = -54.4567173303164 +456000 ekin = 10.7532157912704 | erot = 11.45198578839 | epot = -76.6619189097202 | etot = -54.4567173300598 +457000 ekin = 10.8874528211611 | erot = 11.3044013916393 | epot = -76.6485715423045 | etot = -54.456717329504 +458000 ekin = 11.0015356719994 | erot = 11.0833330749703 | epot = -76.5415860757781 | etot = -54.4567173288083 +459000 ekin = 11.0999386292695 | erot = 10.7947718565247 | epot = -76.351427813892 | etot = -54.4567173280978 +460000 ekin = 11.1853921968751 | erot = 10.4469386378716 | epot = -76.08904816222 | etot = -54.4567173274733 +461000 ekin = 11.2582527529419 | erot = 10.0494375630547 | epot = -75.7644076429679 | etot = -54.4567173269713 +462000 ekin = 11.3163535530636 | erot = 9.6127305658376 | epot = -75.3858014454931 | etot = -54.4567173265919 +463000 ekin = 11.3552901634181 | erot = 9.14782741079218 | epot = -74.9598349005202 | etot = -54.4567173263099 +464000 ekin = 11.3690501275197 | erot = 8.66606699695009 | epot = -74.4918344505388 | etot = -54.456717326069 +465000 ekin = 11.3509395537104 | erot = 8.17907283455601 | epot = -73.9867297140495 | etot = -54.4567173257831 +466000 ekin = 11.2946941726445 | erot = 7.69877194992159 | epot = -73.4501834479714 | etot = -54.4567173254054 +467000 ekin = 11.1954789031938 | erot = 7.23723472358706 | epot = -72.8894309516824 | etot = -54.4567173249016 +468000 ekin = 11.0507711892684 | erot = 6.80628316338651 | epot = -72.3137716769225 | etot = -54.4567173242676 +469000 ekin = 10.8610622879441 | erot = 6.41684853510692 | epot = -71.7346281465774 | etot = -54.4567173235264 +470000 ekin = 10.6303293037576 | erot = 6.07816222727485 | epot = -71.1652088537423 | etot = -54.4567173227098 +471000 ekin = 10.3662986164779 | erot = 5.7969515350622 | epot = -70.6199674733878 | etot = -54.4567173218477 +472000 ekin = 10.0804738216297 | erot = 5.57685091064185 | epot = -70.1140420532388 | etot = -54.4567173209673 +473000 ekin = 9.78780661768799 | erot = 5.41818349563855 | epot = -69.6627074334256 | etot = -54.456717320099 +474000 ekin = 9.50580460755706 | erot = 5.31815275509628 | epot = -69.2806746819618 | etot = -54.4567173193084 +475000 ekin = 9.25291327930302 | erot = 5.27138134031401 | epot = -68.9810119383048 | etot = -54.4567173186878 +476000 ekin = 9.04625597797891 | erot = 5.27069575629549 | epot = -68.7736690526116 | etot = -54.4567173183372 +477000 ekin = 8.89916818083511 | erot = 5.30806481992805 | epot = -68.6639503190903 | etot = -54.4567173183271 +478000 ekin = 8.81917608292222 | erot = 5.37558721490333 | epot = -68.651480616495 | etot = -54.4567173186694 +479000 ekin = 8.80688801078725 | erot = 5.46634570346839 | epot = -68.7299510335938 | etot = -54.4567173193382 +480000 ekin = 8.8559577273249 | erot = 5.57491529291688 | epot = -68.8875903404855 | etot = -54.4567173202437 +481000 ekin = 8.95427411301321 | erot = 5.69752640401541 | epot = -69.1085178383731 | etot = -54.4567173213445 +482000 ekin = 9.08519639592524 | erot = 5.83169305186526 | epot = -69.3736067703773 | etot = -54.4567173225868 +483000 ekin = 9.22914118620374 | erot = 5.97559221269923 | epot = -69.6614507228185 | etot = -54.4567173239156 +484000 ekin = 9.36528214546114 | erot = 6.12746790496011 | epot = -69.9494673756776 | etot = -54.4567173252563 +485000 ekin = 9.47329519940515 | erot = 6.28524325031333 | epot = -70.215255776229 | etot = -54.4567173265105 +486000 ekin = 9.53507247963369 | erot = 6.44644236439794 | epot = -70.4382321715999 | etot = -54.4567173275683 +487000 ekin = 9.53625700455088 | erot = 6.60839833384011 | epot = -70.6013726667204 | etot = -54.4567173283294 +488000 ekin = 9.46740386001613 | erot = 6.76861264891106 | epot = -70.6927338376571 | etot = -54.45671732873 +489000 ekin = 9.32459963449382 | erot = 6.92506407616929 | epot = -70.7063810394197 | etot = -54.4567173287566 +490000 ekin = 9.10947948780052 | erot = 7.07631880463668 | epot = -70.6425156208857 | etot = -54.4567173284485 +491000 ekin = 8.82889148608906 | erot = 7.22129660538092 | epot = -70.5069054189664 | etot = -54.4567173274964 +492000 ekin = 8.49628756221007 | erot = 7.35787986415986 | epot = -70.3108847533214 | etot = -54.4567173269515 +493000 ekin = 8.1248866002914 | erot = 7.48347573766511 | epot = -70.0650796642496 | etot = -54.4567173262931 +494000 ekin = 7.72897177736439 | erot = 7.59497930547508 | epot = -69.7806684084087 | etot = -54.4567173255692 +495000 ekin = 7.32471897791198 | erot = 7.68843463888807 | epot = -69.4698709364699 | etot = -54.4567173196699 +496000 ekin = 6.87941085033985 | erot = 7.73484184189949 | epot = -69.0709701954506 | etot = -54.4567175032113 +497000 ekin = 6.1073967841752 | erot = 7.42313588089099 | epot = -67.9872498480929 | etot = -54.4567171830267 +498000 ekin = 6.82192117262335 | erot = 7.452484020769 | epot = -68.7311226730924 | etot = -54.4567174797001 +499000 ekin = 6.94584861699919 | erot = 7.49830975478806 | epot = -68.9008757168235 | etot = -54.4567173450363 +500000 ekin = 6.96878886921288 | erot = 7.49013442210754 | epot = -68.9156406384887 | etot = -54.4567173471683 +501000 ekin = 7.01883264695104 | erot = 7.44447241972064 | epot = -68.9200224127215 | etot = -54.4567173460498 +502000 ekin = 7.10336336313328 | erot = 7.36823892373464 | epot = -68.928319631582 | etot = -54.456717344714 +503000 ekin = 7.22899289906535 | erot = 7.27372377746777 | epot = -68.9594340198038 | etot = -54.4567173432706 +504000 ekin = 7.40059940684358 | erot = 7.17755657732221 | epot = -69.0348733260352 | etot = -54.4567173418694 +505000 ekin = 7.62076916490399 | erot = 7.09828995866922 | epot = -69.1757764642455 | etot = -54.4567173406723 +506000 ekin = 7.88922231362901 | erot = 7.05443045705873 | epot = -69.4003701105086 | etot = -54.4567173398209 +507000 ekin = 8.20252308360173 | erot = 7.06244306985725 | epot = -69.7216834928758 | etot = -54.4567173394168 +508000 ekin = 8.55418648388798 | erot = 7.13501434822598 | epot = -70.1459181716168 | etot = -54.4567173395029 +509000 ekin = 8.93520489703516 | erot = 7.27978431320956 | epot = -70.6717065503075 | etot = -54.4567173400628 +510000 ekin = 9.33488714865156 | erot = 7.49865655844805 | epot = -71.2902610481376 | etot = -54.456717341038 +511000 ekin = 9.74177952548336 | erot = 7.78769810223546 | epot = -71.9861949700715 | etot = -54.4567173423527 +512000 ekin = 10.1443709695578 | erot = 8.1375553911762 | epot = -72.7386437046762 | etot = -54.4567173439422 +513000 ekin = 10.5313274213469 | erot = 8.53425799992997 | epot = -73.5223027670439 | etot = -54.456717345767 +514000 ekin = 10.8911959115567 | erot = 8.96029115460181 | epot = -74.3082044139501 | etot = -54.4567173477916 +515000 ekin = 11.2118380805486 | erot = 9.39590833078901 | epot = -75.0644637612815 | etot = -54.4567173499439 +516000 ekin = 11.480143336322 | erot = 9.8207630711781 | epot = -75.7576237595617 | etot = -54.4567173520616 +517000 ekin = 11.6825679425228 | erot = 10.2159470151048 | epot = -76.3552323115135 | etot = -54.4567173538859 +518000 ekin = 11.8066633107499 | erot = 10.5663069187178 | epot = -76.8296875845938 | etot = -54.4567173551261 +519000 ekin = 11.8431596193386 | erot = 10.8625837428977 | epot = -77.1624607177948 | etot = -54.4567173555585 +520000 ekin = 11.7878285859595 | erot = 11.1027186624904 | epot = -77.3472646035842 | etot = -54.4567173551343 +521000 ekin = 11.642256322058 | erot = 11.2918969270651 | epot = -77.3908706030792 | etot = -54.4567173539561 +522000 ekin = 11.4135745678739 | erot = 11.4412270159323 | epot = -77.3115189360688 | etot = -54.4567173522626 +523000 ekin = 11.1132889181913 | erot = 11.5654013626807 | epot = -77.1354076312241 | etot = -54.456717350352 +524000 ekin = 10.755617164738 | erot = 11.6798233409266 | epot = -76.8921578542007 | etot = -54.4567173485361 +525000 ekin = 10.3557495856328 | erot = 11.7976048718395 | epot = -76.6100718045692 | etot = -54.4567173470969 +526000 ekin = 9.92830200951311 | erot = 11.926776165877 | epot = -76.3117955216426 | etot = -54.4567173462526 +527000 ekin = 9.48617609162457 | erot = 12.0681058739613 | epot = -76.0109993117011 | etot = -54.4567173461153 +528000 ekin = 9.04001720128526 | erot = 12.2139837697204 | epot = -75.7107183176543 | etot = -54.4567173466486 +529000 ekin = 8.59838558980895 | erot = 12.3488494507838 | epot = -75.4039523882422 | etot = -54.4567173476494 +530000 ekin = 8.16860222528581 | erot = 12.451455933101 | epot = -75.0767755071562 | etot = -54.4567173487694 +531000 ekin = 7.75801650616995 | erot = 12.4988074604779 | epot = -74.7135413162469 | etot = -54.4567173495991 +532000 ekin = 7.37526556648521 | erot = 12.4710301212504 | epot = -74.3030130375118 | etot = -54.4567173497761 +533000 ekin = 7.03105781109593 | erot = 12.355970528871 | epot = -73.8437456890664 | etot = -54.4567173490995 +534000 ekin = 6.73815971496944 | erot = 12.1522682791584 | epot = -73.3471453417096 | etot = -54.4567173475817 +535000 ekin = 6.51053456918365 | erot = 11.8701146968395 | epot = -72.8373666114564 | etot = -54.4567173454333 +536000 ekin = 6.36183924353497 | erot = 11.5296683851411 | epot = -72.3482249716737 | etot = -54.4567173429977 +537000 ekin = 6.30361425976245 | erot = 11.1591555752809 | epot = -71.9194871756187 | etot = -54.4567173405753 +538000 ekin = 6.34347309062121 | erot = 10.7899247971681 | epot = -71.5901152265605 | etot = -54.4567173387712 +539000 ekin = 6.48353756609007 | erot = 10.4488647730074 | epot = -71.3891196768614 | etot = -54.456717337764 +540000 ekin = 6.71929044884176 | erot = 10.1573936013085 | epot = -71.3334013879135 | etot = -54.4567173377632 +541000 ekin = 7.03900384377945 | erot = 9.92878251410278 | epot = -71.4245036967398 | etot = -54.4567173388576 +542000 ekin = 7.42390727692028 | erot = 9.766581713257 | epot = -71.6472063311658 | etot = -54.4567173409885 +543000 ekin = 7.84922333881028 | erot = 9.6644315124603 | epot = -71.9703721952034 | etot = -54.4567173439328 +544000 ekin = 8.2860857685601 | erot = 9.60741387125263 | epot = -72.3502169871389 | etot = -54.4567173473261 +545000 ekin = 8.70416168565955 | erot = 9.57483819178386 | epot = -72.7357172281503 | etot = -54.4567173507069 +546000 ekin = 9.07464757514397 | erot = 9.54408103802403 | epot = -73.0754459667689 | etot = -54.4567173536009 +547000 ekin = 9.37316662913337 | erot = 9.49472293134589 | epot = -73.3246069161013 | etot = -54.4567173556221 +548000 ekin = 9.582086858095 | erot = 9.41206012905516 | epot = -73.4508643436985 | etot = -54.4567173565483 +549000 ekin = 9.69189882139144 | erot = 9.28920893813615 | epot = -73.4378251158813 | etot = -54.4567173563537 +550000 ekin = 9.70150390326778 | erot = 9.12788542696047 | epot = -73.2861066852756 | etot = -54.4567173550473 +551000 ekin = 9.61749941013993 | erot = 8.93692851356279 | epot = -73.0111452769067 | etot = -54.4567173532039 +552000 ekin = 9.45272119087526 | erot = 8.72887496113547 | epot = -72.638313502974 | etot = -54.4567173509632 +553000 ekin = 9.22440824207383 | erot = 8.5184174665468 | epot = -72.1995430572152 | etot = -54.4567173485946 +554000 ekin = 8.95232614946355 | erot = 8.3203167700183 | epot = -71.7293602657827 | etot = -54.4567173463009 +555000 ekin = 8.65710798385505 | erot = 8.1480165512927 | epot = -71.2618418793551 | etot = -54.4567173442074 +556000 ekin = 8.35889174136217 | erot = 8.01297313098835 | epot = -70.8285822147343 | etot = -54.4567173423838 +557000 ekin = 8.07627835316373 | erot = 7.92452278400383 | epot = -70.4575184780232 | etot = -54.4567173408556 +558000 ekin = 7.82557556424515 | erot = 7.89005526871232 | epot = -70.1723481725954 | etot = -54.4567173396379 +559000 ekin = 7.62022949922536 | erot = 7.91519977429377 | epot = -69.9921466122746 | etot = -54.4567173387554 +560000 ekin = 7.4703716719749 | erot = 8.00382469732972 | epot = -69.9309137075519 | etot = -54.4567173382473 +561000 ekin = 7.38244374305034 | erot = 8.15776606028061 | epot = -69.9969271414971 | etot = -54.4567173381662 +562000 ekin = 7.35891939626811 | erot = 8.37634747921777 | epot = -70.1919842140397 | etot = -54.4567173385538 +563000 ekin = 7.39821090242063 | erot = 8.6559101898171 | epot = -70.5108384316496 | etot = -54.4567173394119 +564000 ekin = 7.49490249873246 | erot = 8.9896739347677 | epot = -70.9412937741658 | etot = -54.4567173406656 +565000 ekin = 7.64044839042939 | erot = 9.36842791898228 | epot = -71.4655936514913 | etot = -54.4567173420797 +566000 ekin = 7.82436206843023 | erot = 9.7814600942301 | epot = -72.0625395063096 | etot = -54.4567173436493 +567000 ekin = 8.03570817671908 | erot = 10.2171991123419 | epot = -72.7096246341783 | etot = -54.4567173451174 +568000 ekin = 8.26450258147759 | erot = 10.6646881726758 | epot = -73.3859081005832 | etot = -54.4567173464298 +569000 ekin = 8.50263013239885 | erot = 11.113655831685 | epot = -74.073003311693 | etot = -54.4567173476091 +570000 ekin = 8.74345958959415 | erot = 11.5533265255611 | epot = -74.7535034643013 | etot = -54.456717349146 +571000 ekin = 8.98083952020989 | erot = 11.9715855040848 | epot = -75.4091423756117 | etot = -54.456717351317 +572000 ekin = 9.2082893113693 | erot = 12.3553438318372 | epot = -76.0203504955679 | etot = -54.4567173523613 +573000 ekin = 9.42090854110401 | erot = 12.6948199769537 | epot = -76.5724458709045 | etot = -54.4567173528468 +574000 ekin = 9.61857732717091 | erot = 12.9876096043916 | epot = -77.0629042836827 | etot = -54.4567173521202 +575000 ekin = 9.80559233524997 | erot = 13.2418166844266 | epot = -77.5041263701766 | etot = -54.4567173505001 +576000 ekin = 9.99035771754399 | erot = 13.4731869806347 | epot = -77.9202620466162 | etot = -54.4567173484375 +577000 ekin = 10.18356327221 | erot = 13.7002526866703 | epot = -78.3405333055655 | etot = -54.4567173466852 +578000 ekin = 10.39537510065 | erot = 13.9378911113595 | epot = -78.7899835575021 | etot = -54.4567173454925 +579000 ekin = 10.6324997791117 | erot = 14.1944325430615 | epot = -79.2836496674951 | etot = -54.456717345322 +580000 ekin = 10.8957969406474 | erot = 14.4694129346268 | epot = -79.8219272215725 | etot = -54.4567173462984 +581000 ekin = 11.1787341118591 | erot = 14.7532777796623 | epot = -80.3887292399432 | etot = -54.4567173484219 +582000 ekin = 11.4668332923165 | erot = 15.0284724124031 | epot = -80.9520230561213 | etot = -54.4567173514017 +583000 ekin = 11.7383428294213 | erot = 15.2728618931176 | epot = -81.4679220774225 | etot = -54.4567173548836 +584000 ekin = 11.9664778295178 | erot = 15.4633320550726 | epot = -81.8865272428793 | etot = -54.456717358289 +585000 ekin = 12.1233962794599 | erot = 15.5801019753244 | epot = -82.1602156157044 | etot = -54.4567173609202 +586000 ekin = 12.1854288034047 | erot = 15.6113292070022 | epot = -82.253475372555 | etot = -54.4567173621481 +587000 ekin = 12.1382875982282 | erot = 15.5565429926412 | epot = -82.1515479525114 | etot = -54.4567173616419 +588000 ekin = 11.980567263597 | erot = 15.4274086012163 | epot = -81.8646932243473 | etot = -54.4567173595339 +589000 ekin = 11.7241953475155 | erot = 15.2450549080607 | epot = -81.42596761198 | etot = -54.4567173564038 +590000 ekin = 11.3915332486529 | erot = 15.0345988268665 | epot = -80.8828494285826 | etot = -54.4567173530633 +591000 ekin = 11.0101533181373 | erot = 14.8188164822443 | epot = -80.2856871506142 | etot = -54.4567173502326 +592000 ekin = 10.6073077807716 | erot = 14.6133535707705 | epot = -79.6773786998103 | etot = -54.4567173482682 +593000 ekin = 10.20611413012 | erot = 14.4250491600538 | epot = -79.0878806372874 | etot = -54.4567173471136 +594000 ekin = 9.82433917827452 | erot = 14.2531987869176 | epot = -78.5342553116875 | etot = -54.4567173464954 +595000 ekin = 9.47512062813722 | erot = 14.0920125306389 | epot = -78.0238505049661 | etot = -54.45671734619 +596000 ekin = 9.16819158320015 | erot = 13.9323441617294 | epot = -77.5572530910782 | etot = -54.4567173461486 +597000 ekin = 8.91059203433178 | erot = 13.7621053819093 | epot = -77.1294147626611 | etot = -54.45671734642 +598000 ekin = 8.70677308285503 | erot = 13.5663641000429 | epot = -76.7298545298872 | etot = -54.4567173469893 +599000 ekin = 8.55852376885718 | erot = 13.3285545477924 | epot = -76.3437956643477 | etot = -54.4567173476981 +600000 ekin = 8.46506569152837 | erot = 13.0361676653189 | epot = -75.9579507047602 | etot = -54.4567173479129 +601000 ekin = 8.42303296005732 | erot = 12.6870523997539 | epot = -75.5668027086096 | etot = -54.4567173487984 +602000 ekin = 8.42685459634187 | erot = 12.2732861398249 | epot = -75.1568580852133 | etot = -54.4567173490466 +603000 ekin = 8.4695014305831 | erot = 11.7970571525042 | epot = -74.723275931772 | etot = -54.4567173486848 +604000 ekin = 8.54270518569668 | erot = 11.2713924782976 | epot = -74.2708150118676 | etot = -54.4567173478733 +605000 ekin = 8.63728733668962 | erot = 10.7173462217099 | epot = -73.8113509052181 | etot = -54.4567173468186 +606000 ekin = 8.74373801583669 | erot = 10.1602725630121 | epot = -73.3607279245415 | etot = -54.4567173456927 +607000 ekin = 8.85303389951875 | erot = 9.62621357886593 | epot = -72.9359648230231 | etot = -54.4567173446384 +608000 ekin = 8.95757126311852 | erot = 9.13896619782446 | epot = -72.5532548046386 | etot = -54.4567173436956 +609000 ekin = 9.05196680869766 | erot = 8.71829532640637 | epot = -72.2269794780634 | etot = -54.4567173429594 +610000 ekin = 9.13352888585026 | erot = 8.37856547526864 | epot = -71.9688117034343 | etot = -54.4567173423154 +611000 ekin = 9.20215106475175 | erot = 8.12901246857978 | epot = -71.7878808752659 | etot = -54.4567173419343 +612000 ekin = 9.25956583882272 | erot = 7.97314000869066 | epot = -71.68942318941 | etot = -54.4567173418966 +613000 ekin = 9.3081148722521 | erot = 7.90851279248914 | epot = -71.6733450070467 | etot = -54.4567173423054 +614000 ekin = 9.34927530415222 | erot = 7.92684519058937 | epot = -71.7328378379836 | etot = -54.456717343242 +615000 ekin = 9.38237013825649 | erot = 8.0143318290608 | epot = -71.8534193119474 | etot = -54.4567173446301 +616000 ekin = 9.40383195122376 | erot = 8.15304439798393 | epot = -72.0135936957706 | etot = -54.4567173465629 +617000 ekin = 9.4077387597377 | erot = 8.32048130514227 | epot = -72.1849374136078 | etot = -54.4567173487279 +618000 ekin = 9.38718282197665 | erot = 8.49205380137603 | epot = -72.3359539741535 | etot = -54.4567173508008 +619000 ekin = 9.33634137208541 | erot = 8.64410576157911 | epot = -72.4371644860788 | etot = -54.4567173524143 +620000 ekin = 9.25274239708756 | erot = 8.75706693533138 | epot = -72.4665266856622 | etot = -54.4567173532432 +621000 ekin = 9.13908734781248 | erot = 8.81838549165813 | epot = -72.4141901925553 | etot = -54.4567173530847 +622000 ekin = 9.00413159185615 | erot = 8.82453847239636 | epot = -72.2853874161675 | etot = -54.456717351915 +623000 ekin = 8.86237387262931 | erot = 8.78159044372925 | epot = -72.1006816657179 | etot = -54.4567173493594 +624000 ekin = 8.73233250270114 | erot = 8.70601363406663 | epot = -71.8950634838214 | etot = -54.4567173470537 +625000 ekin = 8.63352260270537 | erot = 8.61836006911987 | epot = -71.7086000163401 | etot = -54.4567173445148 +626000 ekin = 8.58515687058863 | erot = 8.54022417072272 | epot = -71.5820983834213 | etot = -54.4567173421099 +627000 ekin = 8.60386594898203 | erot = 8.49340879468718 | epot = -71.5539920838551 | etot = -54.4567173401859 +628000 ekin = 8.70125272962733 | erot = 8.49697729760153 | epot = -71.6549473663013 | etot = -54.4567173390724 +629000 ekin = 8.88211046284254 | erot = 8.56410343043823 | epot = -71.9029312321935 | etot = -54.4567173389128 +630000 ekin = 9.142461312833 | erot = 8.70144773181049 | epot = -72.3006263845185 | etot = -54.456717339875 +631000 ekin = 9.468374580938 | erot = 8.90764779898911 | epot = -72.8327397225276 | etot = -54.4567173426005 +632000 ekin = 9.83312177173734 | erot = 9.17246776668357 | epot = -73.4623068842449 | etot = -54.456717345824 +633000 ekin = 10.2047873751234 | erot = 9.47797241849862 | epot = -74.1394771430913 | etot = -54.4567173494693 +634000 ekin = 10.5489934613283 | erot = 9.80262636498115 | epot = -74.8083371792022 | etot = -54.4567173528927 +635000 ekin = 10.8335202630285 | erot = 10.1258655273367 | epot = -75.4161031458045 | etot = -54.4567173554393 +636000 ekin = 11.0335668276672 | erot = 10.4324958345106 | epot = -75.9227800187459 | etot = -54.4567173565681 +637000 ekin = 11.1356918483419 | erot = 10.7158485159515 | epot = -76.3082577206544 | etot = -54.456717356361 +638000 ekin = 11.1388069575836 | erot = 10.9775008619056 | epot = -76.5730251745032 | etot = -54.456717355014 +639000 ekin = 11.0524003327262 | erot = 11.2253769821853 | epot = -76.7344946679159 | etot = -54.4567173530044 +640000 ekin = 10.8928630382599 | erot = 11.4709640829734 | epot = -76.8205444720317 | etot = -54.4567173507984 +641000 ekin = 10.6795161167506 | erot = 11.7265694567167 | epot = -76.8628029221806 | etot = -54.4567173487133 +642000 ekin = 10.4316521519997 | erot = 12.0033863745313 | epot = -76.8917558734831 | etot = -54.4567173469521 +643000 ekin = 10.1667694779079 | erot = 12.3102216340097 | epot = -76.9337084574385 | etot = -54.4567173455209 +644000 ekin = 9.90007447735835 | erot = 12.6530565857597 | epot = -77.0098484077146 | etot = -54.4567173445965 +645000 ekin = 9.64408802623023 | erot = 13.0333521361229 | epot = -77.1341575065314 | etot = -54.4567173441782 +646000 ekin = 9.40846495821037 | erot = 13.446884270576 | epot = -77.3120665731115 | etot = -54.4567173443251 +647000 ekin = 9.20006047025728 | erot = 13.8841334486704 | epot = -77.5409112640638 | etot = -54.4567173451361 +648000 ekin = 9.02208271231024 | erot = 14.3287870732609 | epot = -77.8075871321958 | etot = -54.4567173466247 +649000 ekin = 8.87371560217377 | erot = 14.7582675570719 | epot = -78.0887005080209 | etot = -54.4567173487753 +650000 ekin = 8.74973394434129 | erot = 15.1446190956748 | epot = -78.3510703915045 | etot = -54.4567173514884 +651000 ekin = 8.64055354277824 | erot = 15.456197674687 | epot = -78.5534685720233 | etot = -54.4567173545581 +652000 ekin = 8.53295942946815 | erot = 15.6603023870487 | epot = -78.6499791741566 | etot = -54.4567173576397 +653000 ekin = 8.41177726194849 | erot = 15.7268429393637 | epot = -78.5953375615569 | etot = -54.4567173602447 +654000 ekin = 8.26255435899738 | erot = 15.6329185652919 | epot = -78.3521902861014 | etot = -54.4567173618121 +655000 ekin = 8.07486030838614 | erot = 15.3675533060751 | epot = -77.8991309762939 | etot = -54.4567173618327 +656000 ekin = 7.85584872990473 | erot = 14.9356063836805 | epot = -77.2481728999348 | etot = -54.4567177863496 +657000 ekin = 6.2670540018988 | erot = 14.5624207623774 | epot = -75.2861920812074 | etot = -54.4567173169312 +658000 ekin = 6.04203621440511 | erot = 14.8338374902085 | epot = -75.332591284386 | etot = -54.4567175797724 +659000 ekin = 6.38626397395935 | erot = 14.3789536735285 | epot = -75.221934911762 | etot = -54.4567172642741 +660000 ekin = 6.51825323395761 | erot = 13.6086452149817 | epot = -74.5836157134663 | etot = -54.456717264527 +661000 ekin = 6.6610961784344 | erot = 12.8240798503498 | epot = -73.9418932898507 | etot = -54.4567172610665 +662000 ekin = 6.81858404113844 | erot = 12.0684544027732 | epot = -73.3437557024229 | etot = -54.4567172585112 +663000 ekin = 6.99165023050995 | erot = 11.3761522151523 | epot = -72.824519702647 | etot = -54.4567172569848 +664000 ekin = 7.17719978229865 | erot = 10.770609793234 | epot = -72.4045268320221 | etot = -54.4567172564894 +665000 ekin = 7.36750072099867 | erot = 10.2650050778477 | epot = -72.08922305566 | etot = -54.4567172568136 +666000 ekin = 7.5509085313514 | erot = 9.86588701345707 | epot = -71.8735128030129 | etot = -54.4567172582044 +667000 ekin = 7.71548675044036 | erot = 9.56433968480603 | epot = -71.7365436952187 | etot = -54.4567172599723 +668000 ekin = 7.84942783247078 | erot = 9.34349379624979 | epot = -71.6496388907549 | etot = -54.4567172620343 +669000 ekin = 7.94275892173366 | erot = 9.18157787767355 | epot = -71.5810540633531 | etot = -54.4567172639459 +670000 ekin = 7.98895216682981 | erot = 9.05544419067568 | epot = -71.5011136229456 | etot = -54.4567172654401 +671000 ekin = 7.98617320848899 | erot = 8.94354459266666 | epot = -71.3864350674714 | etot = -54.4567172663158 +672000 ekin = 7.93791523097339 | erot = 8.82829898979078 | epot = -71.2229314872407 | etot = -54.4567172664766 +673000 ekin = 7.85355743596615 | erot = 8.6982430977836 | epot = -71.0085177991557 | etot = -54.456717265406 +674000 ekin = 7.74778223222283 | erot = 8.54905666588965 | epot = -70.7535561623678 | etot = -54.4567172642553 +675000 ekin = 7.63634833353771 | erot = 8.38135292474944 | epot = -70.4744185210863 | etot = -54.4567172627992 +676000 ekin = 7.53516291001198 | erot = 8.20022759713448 | epot = -70.1921077684553 | etot = -54.4567172613088 +677000 ekin = 7.45794951914645 | erot = 8.01347239991047 | epot = -69.9281391793211 | etot = -54.4567172602642 +678000 ekin = 7.41073692377504 | erot = 7.82731022274383 | epot = -69.6947644060845 | etot = -54.4567172595657 +679000 ekin = 7.3956939541761 | erot = 7.6480666128801 | epot = -69.5004778263083 | etot = -54.4567172592521 +680000 ekin = 7.4115184631352 | erot = 7.48353806506187 | epot = -69.3517737862543 | etot = -54.4567172580573 +681000 ekin = 7.45301960111475 | erot = 7.34389485533304 | epot = -69.2536317152404 | etot = -54.4567172587926 +682000 ekin = 7.5092276071674 | erot = 7.23034627473376 | epot = -69.1962911416763 | etot = -54.4567172597751 +683000 ekin = 7.56703179131234 | erot = 7.14137901608625 | epot = -69.1651280682368 | etot = -54.4567172608383 +684000 ekin = 7.6133784577155 | erot = 7.07402860505464 | epot = -69.1441243245358 | etot = -54.4567172617657 +685000 ekin = 7.6370692355068 | erot = 7.02480923675523 | epot = -69.1185957348129 | etot = -54.4567172625509 +686000 ekin = 7.63012070152936 | erot = 6.98974489721365 | epot = -69.0765828617828 | etot = -54.4567172630398 +687000 ekin = 7.58847196987618 | erot = 6.9645182618173 | epot = -69.0097074950062 | etot = -54.4567172633128 +688000 ekin = 7.51200727213185 | erot = 6.94458821703858 | epot = -68.9133127522802 | etot = -54.4567172631098 +689000 ekin = 7.40470220584746 | erot = 6.92788077433601 | epot = -68.7893002428668 | etot = -54.4567172626833 +690000 ekin = 7.2735114018564 | erot = 6.91313342460364 | epot = -68.6433620885619 | etot = -54.4567172621018 +691000 ekin = 7.1273993324396 | erot = 6.89961683270119 | epot = -68.4837334265735 | etot = -54.4567172614327 +692000 ekin = 6.97639340738409 | erot = 6.88713701597176 | epot = -68.3202476840878 | etot = -54.456717260732 +693000 ekin = 6.83172646956237 | erot = 6.87668966225714 | epot = -68.1651333908689 | etot = -54.4567172590494 +694000 ekin = 6.70636456506374 | erot = 6.87119415658171 | epot = -68.0342759801826 | etot = -54.4567172585371 +695000 ekin = 6.6079642505311 | erot = 6.87171260019125 | epot = -67.9363941088555 | etot = -54.4567172581332 +696000 ekin = 6.54180332237583 | erot = 6.87956193852472 | epot = -67.8780825187723 | etot = -54.4567172578718 +697000 ekin = 6.51072403245576 | erot = 6.89634898360005 | epot = -67.863790273859 | etot = -54.4567172578032 +698000 ekin = 6.51486325252216 | erot = 6.92352997719932 | epot = -67.8951104879818 | etot = -54.4567172582604 +699000 ekin = 6.55040388684346 | erot = 6.96167022069946 | epot = -67.9687913660279 | etot = -54.456717258485 +700000 ekin = 6.6121585282628 | erot = 7.01154258674288 | epot = -68.0804183739391 | etot = -54.4567172589334 +701000 ekin = 6.69364481782336 | erot = 7.07323470973425 | epot = -68.22359678703 | etot = -54.4567172594724 +702000 ekin = 6.78699610283142 | erot = 7.14577119400644 | epot = -68.3894845569424 | etot = -54.4567172601045 +703000 ekin = 6.88366969337153 | erot = 7.22749691999373 | epot = -68.567883874144 | etot = -54.4567172607787 +704000 ekin = 6.97518890726232 | erot = 7.31588802326638 | epot = -68.7477941919628 | etot = -54.4567172614341 +705000 ekin = 7.05384046082615 | erot = 7.40783149503349 | epot = -68.9183892178659 | etot = -54.4567172620063 +706000 ekin = 7.1132484519367 | erot = 7.5000940326921 | epot = -69.0700597470648 | etot = -54.4567172624361 +707000 ekin = 7.14876450804701 | erot = 7.58991849146167 | epot = -69.1954002621842 | etot = -54.4567172626755 +708000 ekin = 7.15764928629245 | erot = 7.67564119575173 | epot = -69.2900077447402 | etot = -54.456717262696 +709000 ekin = 7.13905930512345 | erot = 7.757204472591 | epot = -69.3529810402078 | etot = -54.4567172624933 +710000 ekin = 7.09387935442471 | erot = 7.83644881069707 | epot = -69.3870454272082 | etot = -54.4567172620864 +711000 ekin = 7.0244446759596 | erot = 7.91710241224915 | epot = -69.3982643497324 | etot = -54.4567172615236 +712000 ekin = 6.93418797429413 | erot = 8.0044413772892 | epot = -69.3953466124448 | etot = -54.4567172608615 +713000 ekin = 6.82724359613869 | erot = 8.10466156446648 | epot = -69.3886224208104 | etot = -54.4567172602053 +714000 ekin = 6.70804581030452 | erot = 8.22386653915046 | epot = -69.3886296090861 | etot = -54.4567172596311 +715000 ekin = 6.58096815991889 | erot = 8.36710453058969 | epot = -69.4047899497292 | etot = -54.4567172592206 +716000 ekin = 6.45005603944762 | erot = 8.53736910172616 | epot = -69.4441424002111 | etot = -54.4567172590373 +717000 ekin = 6.31889522685732 | erot = 8.73472575134746 | epot = -69.5103382373227 | etot = -54.4567172591179 +718000 ekin = 6.19064203156286 | erot = 8.95572089431508 | epot = -69.6030801853378 | etot = -54.4567172594598 +719000 ekin = 6.0682180271129 | erot = 9.1932035682174 | epot = -69.7181388553502 | etot = -54.4567172600199 +720000 ekin = 5.95464760383327 | erot = 9.43665584958345 | epot = -69.8480207141297 | etot = -54.456717260713 +721000 ekin = 5.85348609830537 | erot = 9.67307075503052 | epot = -69.9832741147543 | etot = -54.4567172614184 +722000 ekin = 5.76925126938791 | erot = 9.88829892325627 | epot = -70.1142674546659 | etot = -54.4567172620217 +723000 ekin = 5.70773585553192 | erot = 10.0686021330634 | epot = -70.2330552509752 | etot = -54.4567172623799 +724000 ekin = 5.67606450428522 | erot = 10.2025682810643 | epot = -70.3353500477706 | etot = -54.4567172624211 +725000 ekin = 5.68237542169558 | erot = 10.282593505772 | epot = -70.4216861895975 | etot = -54.4567172621299 +726000 ekin = 5.73506597281358 | erot = 10.305857569948 | epot = -70.4976408043275 | etot = -54.4567172615659 +727000 ekin = 5.84164351928237 | erot = 10.2746192681783 | epot = -70.5729800483047 | etot = -54.456717260844 +728000 ekin = 6.0073687533578 | erot = 10.1958472011005 | epot = -70.6599332145571 | etot = -54.4567172600989 +729000 ekin = 6.23388239567308 | erot = 10.0804050315184 | epot = -70.7710046866831 | etot = -54.4567172594917 +730000 ekin = 6.51810798560694 | erot = 9.94175964622273 | epot = -70.9165848909866 | etot = -54.4567172591569 +731000 ekin = 6.85163923572006 | erot = 9.79445434032714 | epot = -71.1028108352439 | etot = -54.4567172591967 +732000 ekin = 7.22074424892383 | erot = 9.65249486308226 | epot = -71.3299563716739 | etot = -54.4567172596678 +733000 ekin = 7.60696817055788 | erot = 9.5281042285174 | epot = -71.5917896595965 | etot = -54.4567172605213 +734000 ekin = 7.98843781663386 | erot = 9.43013551829001 | epot = -71.8752905967343 | etot = -54.4567172618105 +735000 ekin = 8.34173972940781 | erot = 9.36277858700205 | epot = -72.1612355797593 | etot = -54.4567172633495 +736000 ekin = 8.6440278758694 | erot = 9.32573536300172 | epot = -72.4264805038396 | etot = -54.4567172649685 +737000 ekin = 8.87535498676661 | erot = 9.31467922069703 | epot = -72.6467514739115 | etot = -54.4567172664478 +738000 ekin = 9.0209200187997 | erot = 9.32245328122186 | epot = -72.8000905675755 | etot = -54.456717267554 +739000 ekin = 9.0729502311621 | erot = 9.34080514543739 | epot = -72.8704726446821 | etot = -54.4567172680826 +740000 ekin = 9.03191801001054 | erot = 9.36236057638055 | epot = -72.8509958542847 | etot = -54.4567172678936 +741000 ekin = 8.90683448950978 | erot = 9.38246134467714 | epot = -72.7460131011363 | etot = -54.4567172669494 +742000 ekin = 8.7144873599651 | erot = 9.40037005969976 | epot = -72.5715746850596 | etot = -54.4567172653947 +743000 ekin = 8.47780203517238 | erot = 9.41934825450641 | epot = -72.3538675527427 | etot = -54.4567172630639 +744000 ekin = 8.22394413364553 | erot = 9.44738079429509 | epot = -72.1280421887658 | etot = -54.4567172608252 +745000 ekin = 7.97995720631533 | erot = 9.49389903750132 | epot = -71.9305735025832 | etot = -54.4567172587665 +746000 ekin = 7.76976645073265 | erot = 9.56761523723776 | epot = -71.7940989452355 | etot = -54.4567172572651 +747000 ekin = 7.61167419657528 | erot = 9.6742258343332 | epot = -71.7426172875988 | etot = -54.4567172566903 +748000 ekin = 7.51658612860559 | erot = 9.81263188349218 | epot = -71.7859352693208 | etot = -54.456717257223 +749000 ekin = 7.48573262346974 | erot = 9.97339077048108 | epot = -71.915840652861 | etot = -54.4567172589101 +750000 ekin = 7.51095577906381 | erot = 10.138730860191 | epot = -72.106403900703 | etot = -54.4567172614481 +751000 ekin = 7.57621289890869 | erot = 10.2849285861996 | epot = -72.3178587495214 | etot = -54.4567172644132 +752000 ekin = 7.66072006264762 | erot = 10.3863157071598 | epot = -72.5037530370257 | etot = -54.4567172672183 +753000 ekin = 7.74275043504004 | erot = 10.419629418506 | epot = -72.619097123056 | etot = -54.4567172695099 +754000 ekin = 7.80325401374989 | erot = 10.3685500609919 | epot = -72.6285213451875 | etot = -54.4567172704458 +755000 ekin = 7.83074135616447 | erot = 10.228246958563 | epot = -72.5157055848015 | etot = -54.4567172700741 +756000 ekin = 7.8216430677752 | erot = 10.0059989462675 | epot = -72.2843592825357 | etot = -54.456717268493 +757000 ekin = 7.77995058071358 | erot = 9.72007455918367 | epot = -71.9567424059144 | etot = -54.4567172660171 +758000 ekin = 7.71576193733231 | erot = 9.39663554339804 | epot = -71.569114743751 | etot = -54.4567172630207 +759000 ekin = 7.64335601050446 | erot = 9.06548554812967 | epot = -71.1655588186764 | etot = -54.4567172600423 +760000 ekin = 7.57812578251839 | erot = 8.75574971039739 | epot = -70.7905927503519 | etot = -54.4567172574361 +761000 ekin = 7.5347738470458 | erot = 8.49179690722728 | epot = -70.4832880097503 | etot = -54.4567172554773 +762000 ekin = 7.52580486703051 | erot = 8.29027904918141 | epot = -70.2728011706493 | etot = -54.4567172544374 +763000 ekin = 7.56027219190173 | erot = 8.15788493774223 | epot = -70.1748743838271 | etot = -54.4567172541832 +764000 ekin = 7.64375808866712 | erot = 8.09209341180804 | epot = -70.192568755521 | etot = -54.4567172550458 +765000 ekin = 7.77732533268789 | erot = 8.08087591863538 | epot = -70.3149185076153 | etot = -54.456717256292 +766000 ekin = 7.95932937986269 | erot = 8.10617755734732 | epot = -70.5222241951193 | etot = -54.4567172579093 +767000 ekin = 8.18579174507 | erot = 8.1468327745402 | epot = -70.7893417792868 | etot = -54.4567172596766 +768000 ekin = 8.45095313233048 | erot = 8.18150203238947 | epot = -71.0891724260222 | etot = -54.4567172613023 +769000 ekin = 8.74814097856872 | erot = 8.19192572078243 | epot = -71.3967839618926 | etot = -54.4567172625415 +770000 ekin = 9.06864484883337 | erot = 8.16518273784215 | epot = -71.6905448508566 | etot = -54.4567172641811 +771000 ekin = 9.40152051237963 | erot = 8.09534580342965 | epot = -71.9535835800912 | etot = -54.4567172642819 +772000 ekin = 9.74055140014758 | erot = 7.98665030970658 | epot = -72.1839189737122 | etot = -54.456717263858 +773000 ekin = 10.0800699458974 | erot = 7.85110373964542 | epot = -72.3878909486576 | etot = -54.4567172631147 +774000 ekin = 10.4140305141887 | erot = 7.70610726771234 | epot = -72.5768550442126 | etot = -54.4567172623115 +775000 ekin = 10.7352090238702 | erot = 7.57137133474641 | epot = -72.7632976203061 | etot = -54.4567172616894 +776000 ekin = 11.0347273426372 | erot = 7.46577166843489 | epot = -72.9572162724777 | etot = -54.4567172614056 +777000 ekin = 11.3022272086694 | erot = 7.40478419490446 | epot = -73.1637286650686 | etot = -54.4567172614947 +778000 ekin = 11.5267923325131 | erot = 7.39895687129842 | epot = -73.3824664656885 | etot = -54.456717261877 +779000 ekin = 11.6984431849081 | erot = 7.45346445936768 | epot = -73.6086249066891 | etot = -54.4567172624134 +780000 ekin = 11.8098204310185 | erot = 7.56848658975163 | epot = -73.8350242837125 | etot = -54.4567172629423 +781000 ekin = 11.8576135100164 | erot = 7.74008064719624 | epot = -74.0544114205676 | etot = -54.456717263355 +782000 ekin = 11.843354622401 | erot = 7.96106713730013 | epot = -74.261139023307 | etot = -54.4567172636059 +783000 ekin = 11.773466092508 | erot = 8.22175785627727 | epot = -74.4519412124876 | etot = -54.4567172637024 +784000 ekin = 11.6594880030509 | erot = 8.51068468333472 | epot = -74.6268899497988 | etot = -54.4567172634132 +785000 ekin = 11.5166274256803 | erot = 8.81499326195249 | epot = -74.7883379509651 | etot = -54.4567172633323 +786000 ekin = 11.3609895910229 | erot = 9.12075819547596 | epot = -74.9384650496785 | etot = -54.4567172631797 +787000 ekin = 11.2098737157431 | erot = 9.4141199487952 | epot = -75.0807109274858 | etot = -54.4567172629475 +788000 ekin = 11.080783815695 | erot = 9.68217635157661 | epot = -75.2196774299222 | etot = -54.4567172626505 +789000 ekin = 10.9904701398751 | erot = 9.91392462847478 | epot = -75.3611120306443 | etot = -54.4567172622944 +790000 ekin = 10.9537524860344 | erot = 10.1009165691342 | epot = -75.5113863171584 | etot = -54.4567172619898 +791000 ekin = 10.9817979913698 | erot = 10.2372809089016 | epot = -75.6757961621672 | etot = -54.4567172618958 +792000 ekin = 11.0801481532749 | erot = 10.3193115157086 | epot = -75.8561769311707 | etot = -54.4567172621873 +793000 ekin = 11.2467542974375 | erot = 10.344770000213 | epot = -76.0482415606321 | etot = -54.4567172629816 +794000 ekin = 11.4705768798105 | erot = 10.312315188859 | epot = -76.2396093328906 | etot = -54.4567172642211 +795000 ekin = 11.733102407737 | erot = 10.2218576029472 | epot = -76.4116772763532 | etot = -54.456717265669 +796000 ekin = 12.0104523793572 | erot = 10.0755577767611 | epot = -76.5427274230367 | etot = -54.4567172669184 +797000 ekin = 12.2774168644973 | erot = 9.87947565190563 | epot = -76.6136097839764 | etot = -54.4567172675735 +798000 ekin = 12.51184923474 | erot = 9.64485933476574 | epot = -76.6134258369316 | etot = -54.4567172674259 +799000 ekin = 12.6978284048735 | erot = 9.38805929779039 | epot = -76.542604969205 | etot = -54.4567172665411 +800000 ekin = 12.8267336417013 | erot = 9.12873028579183 | epot = -76.4121811926931 | etot = -54.4567172652 +801000 ekin = 12.8964017894472 | erot = 8.88689375953526 | epot = -76.2400128127339 | etot = -54.4567172637514 +802000 ekin = 12.9092334834948 | erot = 8.67992468171397 | epot = -76.0458754276961 | etot = -54.4567172624874 +803000 ekin = 12.8701763431697 | erot = 8.52035040788718 | epot = -75.8472440126345 | etot = -54.4567172615776 +804000 ekin = 12.7851658304062 | erot = 8.41501298175795 | epot = -75.6568960731657 | etot = -54.4567172610016 +805000 ekin = 12.660041487181 | erot = 8.36523459713533 | epot = -75.4819933451657 | etot = -54.4567172608494 +806000 ekin = 12.5000407944888 | erot = 8.36656829157481 | epot = -75.3233263471994 | etot = -54.4567172611358 +807000 ekin = 12.3098796732018 | erot = 8.40968834838668 | epot = -75.1762852832351 | etot = -54.4567172616467 +808000 ekin = 12.0938131957673 | erot = 8.48342142270803 | epot = -75.0339518808583 | etot = -54.456717262383 +809000 ekin = 11.855746418418 | erot = 8.57397165846824 | epot = -74.8864353400818 | etot = -54.4567172631955 +810000 ekin = 11.5994894992308 | erot = 8.66620690073695 | epot = -74.7224136639664 | etot = -54.4567172639987 +811000 ekin = 11.3289496686299 | erot = 8.74571674833127 | epot = -74.5313836816674 | etot = -54.4567172647062 +812000 ekin = 11.0482743074323 | erot = 8.80005767537732 | epot = -74.3050492480417 | etot = -54.4567172652321 +813000 ekin = 10.7652338995879 | erot = 8.82039840384585 | epot = -74.0423495681397 | etot = -54.4567172647059 +814000 ekin = 10.491599345393 | erot = 8.80333280511247 | epot = -73.7516494161139 | etot = -54.4567172656085 +815000 ekin = 10.1506392602966 | erot = 8.72916604612333 | epot = -73.3365225755524 | etot = -54.4567172691325 +816000 ekin = 10.0078569448266 | erot = 8.6078590322844 | epot = -73.072433255896 | etot = -54.456717278785 +817000 ekin = 9.94168629455641 | erot = 8.48386018509532 | epot = -72.8822637662572 | etot = -54.4567172866055 +818000 ekin = 9.81602541284464 | erot = 8.35562171935582 | epot = -72.6283644162418 | etot = -54.4567172840414 +819000 ekin = 9.72001449698606 | erot = 8.23727756032506 | epot = -72.4140093391615 | etot = -54.4567172818503 +820000 ekin = 9.65393768634831 | erot = 8.15065357777487 | epot = -72.2613085437321 | etot = -54.456717279609 +821000 ekin = 9.62991083867892 | erot = 8.11519232361071 | epot = -72.2018204400444 | etot = -54.4567172777548 +822000 ekin = 9.66070438850672 | erot = 8.14514958891508 | epot = -72.2625712541767 | etot = -54.4567172767549 +823000 ekin = 9.75366113132238 | erot = 8.2472923862444 | epot = -72.4576707944586 | etot = -54.4567172768918 +824000 ekin = 9.90784075220442 | erot = 8.41983721970679 | epot = -72.7843952500946 | etot = -54.4567172781834 +825000 ekin = 10.1134132500794 | erot = 8.65280772349328 | epot = -73.2229382539831 | etot = -54.4567172804104 +826000 ekin = 10.3532272232306 | erot = 8.92957217377799 | epot = -73.7395166802203 | etot = -54.4567172832117 +827000 ekin = 10.6056861232938 | erot = 9.22912189012728 | epot = -74.2915252996209 | etot = -54.4567172861998 +828000 ekin = 10.8478833100547 | erot = 9.52863932137444 | epot = -74.8332399204591 | etot = -54.4567172890299 +829000 ekin = 11.0582941053682 | erot = 9.80604986035545 | epot = -75.3210612571405 | etot = -54.4567172914169 +830000 ekin = 11.218802233765 | erot = 10.0424425697305 | epot = -75.7179620966237 | etot = -54.4567172931282 +831000 ekin = 11.3161133791475 | erot = 10.2243333144541 | epot = -75.9971639875828 | etot = -54.4567172939812 +832000 ekin = 11.3426219926857 | erot = 10.3456446448569 | epot = -76.1449839314125 | etot = -54.4567172938699 +833000 ekin = 11.2966905573002 | erot = 10.4090470942552 | epot = -76.1624549443618 | etot = -54.4567172928064 +834000 ekin = 11.1822293589888 | erot = 10.4261077170764 | epot = -76.0650543670288 | etot = -54.4567172909636 +835000 ekin = 11.007516118298 | erot = 10.4150475473475 | epot = -75.8792809543085 | etot = -54.4567172886631 +836000 ekin = 10.7833649095725 | erot = 10.3987463121013 | epot = -75.6388285079847 | etot = -54.456717286311 +837000 ekin = 10.5209605455866 | erot = 10.4007504685316 | epot = -75.3784282984345 | etot = -54.4567172843164 +838000 ekin = 10.2299052199325 | erot = 10.4407488045102 | epot = -75.127371307417 | etot = -54.4567172829743 +839000 ekin = 9.91700879951234 | erot = 10.5309577036362 | epot = -74.9046837856422 | etot = -54.4567172824936 +840000 ekin = 9.58612989122598 | erot = 10.6748490697653 | epot = -74.7176962435954 | etot = -54.4567172826041 +841000 ekin = 9.23902247601797 | erot = 10.8680222456759 | epot = -74.5637620048616 | etot = -54.4567172831678 +842000 ekin = 8.87682183145439 | erot = 11.0993209654069 | epot = -74.4328600810384 | etot = -54.4567172841771 +843000 ekin = 8.50166697120823 | erot = 11.3515587655238 | epot = -74.309943021544 | etot = -54.456717284812 +844000 ekin = 8.11786122477187 | erot = 11.6086450390288 | epot = -74.1832235489468 | etot = -54.4567172851461 +845000 ekin = 7.73224665953605 | erot = 11.8569199011394 | epot = -74.0458838457577 | etot = -54.4567172850822 +846000 ekin = 7.35386726302661 | erot = 12.0865858113318 | epot = -73.8971703589764 | etot = -54.4567172846179 +847000 ekin = 6.99310483296078 | erot = 12.2927531541356 | epot = -73.742575270915 | etot = -54.4567172838186 +848000 ekin = 6.66064227401819 | erot = 12.4755849218195 | epot = -73.5929444786285 | etot = -54.4567172827908 +849000 ekin = 6.36657021963096 | erot = 12.6396628746056 | epot = -73.4629503758848 | etot = -54.4567172816482 +850000 ekin = 6.11978999358428 | erot = 12.7927789148331 | epot = -73.3692861889307 | etot = -54.4567172805133 +851000 ekin = 5.92769059315122 | erot = 12.9443936749977 | epot = -73.3288015476477 | etot = -54.4567172794987 +852000 ekin = 5.79598233515264 | erot = 13.1040127665475 | epot = -73.3567123804052 | etot = -54.4567172787051 +853000 ekin = 5.72857612922473 | erot = 13.2797145891883 | epot = -73.465007996636 | etot = -54.456717278223 +854000 ekin = 5.72746426144119 | erot = 13.4770198626781 | epot = -73.6612014022099 | etot = -54.4567172780906 +855000 ekin = 5.7926221201218 | erot = 13.6982251276403 | epot = -73.9475645260821 | etot = -54.45671727832 +856000 ekin = 5.92198051767567 | erot = 13.9422405100738 | epot = -74.3209383066334 | etot = -54.456717278884 +857000 ekin = 6.11150866263892 | erot = 14.2048890108794 | epot = -74.7731149532434 | etot = -54.456717279725 +858000 ekin = 6.3554128794462 | erot = 14.4795498832106 | epot = -75.2916800434266 | etot = -54.4567172807698 +859000 ekin = 6.64641352741666 | erot = 14.7579710750353 | epot = -75.8611018843973 | etot = -54.4567172819453 +860000 ekin = 6.97602906176176 | erot = 15.0310494938697 | epot = -76.4637958388347 | etot = -54.4567172832033 +861000 ekin = 7.33478689142115 | erot = 15.2894014997167 | epot = -77.0809056756608 | etot = -54.456717284523 +862000 ekin = 7.71230494059453 | erot = 15.5236284018639 | epot = -77.692650628373 | etot = -54.4567172859146 +863000 ekin = 8.09724291543955 | erot = 15.7243060787791 | epot = -78.2782662816227 | etot = -54.4567172874041 +864000 ekin = 8.4771915669909 | erot = 15.8818501460663 | epot = -78.8157590020617 | etot = -54.4567172890045 +865000 ekin = 8.83862795338403 | erot = 15.9864762743823 | epot = -79.2818215184602 | etot = -54.4567172906939 +866000 ekin = 9.16709499256939 | erot = 16.0284566448153 | epot = -79.6522689297808 | etot = -54.4567172923961 +867000 ekin = 9.44775496531617 | erot = 15.9987710029987 | epot = -79.9032432622897 | etot = -54.4567172939749 +868000 ekin = 9.6664170744331 | erot = 15.8900978286616 | epot = -80.0132321983435 | etot = -54.4567172952488 +869000 ekin = 9.81104759054282 | erot = 15.6979368125003 | epot = -79.9657016990601 | etot = -54.456717296017 +870000 ekin = 9.87363911507953 | erot = 15.4215512161863 | epot = -79.7519076273703 | etot = -54.4567172961045 +871000 ekin = 9.85215986226638 | erot = 15.0644163888267 | epot = -79.3732935464946 | etot = -54.4567172954015 +872000 ekin = 9.75216666239265 | erot = 14.6339832229935 | epot = -78.8428671792867 | etot = -54.4567172939006 +873000 ekin = 9.58760337522076 | erot = 14.1407822457039 | epot = -78.1851029126354 | etot = -54.4567172917107 +874000 ekin = 9.38036224431465 | erot = 13.5971115526464 | epot = -77.4341910860126 | etot = -54.4567172890515 +875000 ekin = 9.1583690804909 | erot = 13.0156613281791 | epot = -76.6307476948981 | etot = -54.4567172862282 +876000 ekin = 8.95224910375881 | erot = 12.4083870186345 | epot = -75.8173534059835 | etot = -54.4567172835902 +877000 ekin = 8.79100811654741 | erot = 11.7858100333618 | epot = -75.0335354313758 | etot = -54.4567172814667 +878000 ekin = 8.69754976343306 | erot = 11.1567995255978 | epot = -74.3110665691266 | etot = -54.4567172800958 +879000 ekin = 8.68509191536562 | erot = 10.528822608113 | epot = -73.6706318030318 | etot = -54.4567172795532 +880000 ekin = 8.75545564717777 | erot = 9.90861257464238 | epot = -73.1207855015467 | etot = -54.4567172797265 +881000 ekin = 8.89970025389319 | erot = 9.30313444737478 | epot = -72.6595519816192 | etot = -54.4567172803512 +882000 ekin = 9.10082855527117 | erot = 8.72061110511921 | epot = -72.278156941492 | etot = -54.4567172811017 +883000 ekin = 9.33764332483114 | erot = 8.17127546242785 | epot = -71.9656360689544 | etot = -54.4567172816955 +884000 ekin = 9.58861580338188 | erot = 7.66753088023467 | epot = -71.7128639655819 | etot = -54.4567172819654 +885000 ekin = 9.83488676084092 | erot = 7.22337392463723 | epot = -71.5149779673575 | etot = -54.4567172818793 +886000 ekin = 10.0620352551567 | erot = 6.85319082653713 | epot = -71.3719433631991 | etot = -54.4567172815053 +887000 ekin = 10.2607068157852 | erot = 6.57023940272128 | epot = -71.2876634994672 | etot = -54.4567172809607 +888000 ekin = 10.4264068596208 | erot = 6.38516766531517 | epot = -71.2682918053188 | etot = -54.4567172803829 +889000 ekin = 10.5587552560681 | erot = 6.30481332826537 | epot = -71.3202858642362 | etot = -54.4567172799027 +890000 ekin = 10.660400957153 | erot = 6.33138191738457 | epot = -71.4485001541795 | etot = -54.456717279642 +891000 ekin = 10.7357341009314 | erot = 6.46201557973017 | epot = -71.6544669603625 | etot = -54.456717279701 +892000 ekin = 10.7895437607956 | erot = 6.68876199668767 | epot = -71.9350230376277 | etot = -54.4567172801445 +893000 ekin = 10.8258166395352 | erot = 6.99898655744732 | epot = -72.2815204779588 | etot = -54.4567172809762 +894000 ekin = 10.8468969134544 | erot = 7.3762819960095 | epot = -72.6798961915935 | etot = -54.4567172821296 +895000 ekin = 10.8531861940648 | erot = 7.80188530605902 | epot = -73.1117887835901 | etot = -54.4567172834663 +896000 ekin = 10.8434432145783 | erot = 8.25651048988296 | epot = -73.5566709892582 | etot = -54.4567172847969 +897000 ekin = 10.8155751276529 | erot = 8.72237163403413 | epot = -73.9946640476099 | etot = -54.4567172859228 +898000 ekin = 10.767662782976 | erot = 9.18505046674875 | epot = -74.409430536412 | etot = -54.4567172866873 +899000 ekin = 10.6988999917894 | erot = 9.63481320602856 | epot = -74.790430484832 | etot = -54.456717287014 +900000 ekin = 10.6101778354415 | erot = 10.0670454033808 | epot = -75.1339405257556 | etot = -54.4567172869334 +901000 ekin = 10.5041792335631 | erot = 10.4816537280782 | epot = -75.4425502482074 | etot = -54.456717286566 +902000 ekin = 10.3850069961039 | erot = 10.8815370479879 | epot = -75.7232613301866 | etot = -54.4567172860948 +903000 ekin = 10.2574985061915 | erot = 11.2704782388129 | epot = -75.9846940307164 | etot = -54.456717285712 +904000 ekin = 10.1264528577835 | erot = 11.6509689580187 | epot = -76.2341391013718 | etot = -54.4567172855695 +905000 ekin = 9.99600212712643 | erot = 12.0224964837842 | epot = -76.4752158966507 | etot = -54.4567172857401 +906000 ekin = 9.86930089573122 | erot = 12.3806889297523 | epot = -76.7067071116865 | etot = -54.4567172862029 +907000 ekin = 9.74860096925809 | erot = 12.7174733297172 | epot = -76.92279158583 | etot = -54.4567172868547 +908000 ekin = 9.63564731433989 | erot = 13.0221203324162 | epot = -77.1144849343097 | etot = -54.4567172875536 +909000 ekin = 9.53221635085886 | erot = 13.2828159174028 | epot = -77.2717495564238 | etot = -54.4567172881622 +910000 ekin = 9.44056511133843 | erot = 13.4883008486278 | epot = -77.385583248554 | etot = -54.4567172885878 +911000 ekin = 9.36359901014175 | erot = 13.629200211069 | epot = -77.4495165100058 | etot = -54.456717288795 +912000 ekin = 9.30468390682152 | erot = 13.6988898091622 | epot = -77.4602910047774 | etot = -54.4567172887937 +913000 ekin = 9.26716675185183 | erot = 13.6939842819864 | epot = -77.4178683224487 | etot = -54.4567172886105 +914000 ekin = 9.25375894933069 | erot = 13.6146373108726 | epot = -77.3251135484751 | etot = -54.4567172882718 +915000 ekin = 9.265942472167 | erot = 13.4647622141606 | epot = -77.1874219741286 | etot = -54.456717287801 +916000 ekin = 9.30349967050416 | erot = 13.2520951427828 | epot = -77.0123121005179 | etot = -54.456717287231 +917000 ekin = 9.36419714227949 | erot = 12.9878926206989 | epot = -76.8088070496005 | etot = -54.4567172866221 +918000 ekin = 9.44361963624214 | erot = 12.6860933859995 | epot = -76.5864303082981 | etot = -54.4567172860564 +919000 ekin = 9.53516188538878 | erot = 12.3619660455222 | epot = -76.3538452165377 | etot = -54.4567172856267 +920000 ekin = 9.6302153355728 | erot = 12.0304853675748 | epot = -76.1174179885498 | etot = -54.4567172854022 +921000 ekin = 9.71859337755521 | erot = 11.70479770819 | epot = -75.8801083711618 | etot = -54.4567172854166 +922000 ekin = 9.78920667212906 | erot = 11.3950992586109 | epot = -75.6410232163825 | etot = -54.4567172856426 +923000 ekin = 9.83094506626224 | erot = 11.1081050699541 | epot = -75.39576742223 | etot = -54.4567172860137 +924000 ekin = 9.83367304677115 | erot = 10.8471196662737 | epot = -75.13750999948 | etot = -54.4567172864352 +925000 ekin = 9.78921982197768 | erot = 10.6125977274222 | epot = -74.8585348361976 | etot = -54.4567172867977 +926000 ekin = 9.69224265479811 | erot = 10.4030278881592 | epot = -74.5519878299579 | etot = -54.4567172870006 +927000 ekin = 9.54086684313772 | erot = 10.215970608909 | epot = -74.2135547390065 | etot = -54.4567172869598 +928000 ekin = 9.33704160539799 | erot = 10.049113171618 | epot = -73.842872063634 | etot = -54.456717286618 +929000 ekin = 9.08657260989333 | erot = 9.90122855057232 | epot = -73.4445184464149 | etot = -54.4567172859493 +930000 ekin = 8.79883716647138 | erot = 9.77291303140251 | epot = -73.0284674828389 | etot = -54.4567172849651 +931000 ekin = 8.48619808320862 | erot = 9.66694330183042 | epot = -72.6098586687716 | etot = -54.4567172837326 +932000 ekin = 8.16314309637535 | erot = 9.58807622102903 | epot = -72.207936599781 | etot = -54.4567172823766 +933000 ekin = 7.84519354297996 | erot = 9.54217917974753 | epot = -71.8440900038035 | etot = -54.456717281076 +934000 ekin = 7.54765679209689 | erot = 9.53474238369921 | epot = -71.539116455835 | etot = -54.4567172800389 +935000 ekin = 7.28433307165894 | erot = 9.56903045433067 | epot = -71.3100808054524 | etot = -54.4567172794628 +936000 ekin = 7.066312850676 | erot = 9.64428867320406 | epot = -71.167318803382 | etot = -54.456717279502 +937000 ekin = 6.9010072119673 | erot = 9.75446862329103 | epot = -71.1121931154852 | etot = -54.4567172802269 +938000 ekin = 6.79154129359436 | erot = 9.88787401266418 | epot = -71.1361325878541 | etot = -54.4567172815956 +939000 ekin = 6.73661249436847 | erot = 10.0281331615685 | epot = -71.2214629393441 | etot = -54.4567172834071 +940000 ekin = 6.73087289994123 | erot = 10.156091356866 | epot = -71.3436815423055 | etot = -54.4567172854983 +941000 ekin = 6.76583136811592 | erot = 10.2524184937916 | epot = -71.4749671493956 | etot = -54.4567172874881 +942000 ekin = 6.83124487460903 | erot = 10.3013419690641 | epot = -71.5893041326923 | etot = -54.4567172890192 +943000 ekin = 6.91692812763227 | erot = 10.2938485499083 | epot = -71.6674939673214 | etot = -54.4567172897808 +944000 ekin = 7.01479645628877 | erot = 10.2298584620993 | epot = -71.7013722079767 | etot = -54.4567172895886 +945000 ekin = 7.12068760755787 | erot = 10.11864719739 | epot = -71.6960520934326 | etot = -54.4567172884847 +946000 ekin = 7.23514614953277 | erot = 9.97707725572987 | epot = -71.6689406920673 | etot = -54.4567172868047 +947000 ekin = 7.36229609113449 | erot = 9.82579824697724 | epot = -71.6448116232399 | etot = -54.4567172851282 +948000 ekin = 7.5066654784363 | erot = 9.68437595393612 | epot = -71.6477587164466 | etot = -54.4567172840742 +949000 ekin = 7.66924616192619 | erot = 9.56691299469446 | epot = -71.6928764406203 | etot = -54.4567172839997 +950000 ekin = 7.84507329856733 | erot = 9.47964218466348 | epot = -71.7814327680629 | etot = -54.4567172848321 +951000 ekin = 8.02398780692388 | erot = 9.42110967883054 | epot = -71.9018147718842 | etot = -54.4567172861297 +952000 ekin = 8.1941768416605 | erot = 9.38438008351819 | epot = -72.0352742125472 | etot = -54.4567172873685 +953000 ekin = 8.346267788022 | erot = 9.35991642815096 | epot = -72.1629015043888 | etot = -54.4567172882158 +954000 ekin = 8.47568923856527 | erot = 9.33789032825475 | epot = -72.2702968554351 | etot = -54.4567172886151 +955000 ekin = 8.58250201859919 | erot = 9.30949114579842 | epot = -72.3487104530905 | etot = -54.4567172886929 +956000 ekin = 8.66948436712674 | erot = 9.26761872824813 | epot = -72.3938203840475 | etot = -54.4567172886726 +957000 ekin = 8.739832657523 | erot = 9.20719774878436 | epot = -72.4037476947865 | etot = -54.4567172884791 +958000 ekin = 8.79545874723552 | erot = 9.126476244584 | epot = -72.378652279995 | etot = -54.4567172881754 +959000 ekin = 8.83619167919023 | erot = 9.02839052826676 | epot = -72.3212994951729 | etot = -54.4567172877159 +960000 ekin = 8.85975167755722 | erot = 8.92106613096496 | epot = -72.2375350955793 | etot = -54.4567172870572 +961000 ekin = 8.86221391090885 | erot = 8.81796977944934 | epot = -72.1369009765478 | etot = -54.4567172861896 +962000 ekin = 8.83870974711557 | erot = 8.73730143651553 | epot = -72.0327284687764 | etot = -54.4567172851453 +963000 ekin = 8.78419063763695 | erot = 8.70062153323996 | epot = -71.9415294548756 | etot = -54.4567172839987 +964000 ekin = 8.69414320506481 | erot = 8.73080443183895 | epot = -71.8816649197731 | etot = -54.4567172828693 +965000 ekin = 8.56518846880189 | erot = 8.84947946883654 | epot = -71.8713852195325 | etot = -54.4567172818941 +966000 ekin = 8.395531843865 | erot = 9.07419585613114 | epot = -71.9264449812332 | etot = -54.4567172812371 +967000 ekin = 8.18525791182074 | erot = 9.41563515999431 | epot = -72.0576103528451 | etot = -54.4567172810301 +968000 ekin = 7.93667478275607 | erot = 9.875203754605 | epot = -72.2685958186773 | etot = -54.4567172813162 +969000 ekin = 7.65450207892527 | erot = 10.4432619151776 | epot = -72.5544812763479 | etot = -54.4567172822451 +970000 ekin = 7.34445294204124 | erot = 11.0999552910906 | epot = -72.9011255166925 | etot = -54.4567172835607 +971000 ekin = 7.01467245164451 | erot = 11.8168528075962 | epot = -73.2882425443051 | etot = -54.4567172850644 +972000 ekin = 6.67605450386153 | erot = 12.5598107323186 | epot = -73.69258252268 | etot = -54.4567172864998 +973000 ekin = 6.34244769973959 | erot = 13.292339627092 | epot = -74.0915046145631 | etot = -54.4567172877315 +974000 ekin = 6.03025176745024 | erot = 13.9789096322743 | epot = -74.4658786881816 | etot = -54.4567172884571 +975000 ekin = 5.75716039266692 | erot = 14.5899381417919 | epot = -74.8038158231207 | etot = -54.4567172886618 +976000 ekin = 5.54124167937354 | erot = 15.1033057452736 | epot = -75.1012647130769 | etot = -54.4567172884298 +977000 ekin = 5.39911082447761 | erot = 15.5049119864332 | epot = -75.360740098856 | etot = -54.4567172879452 +978000 ekin = 5.34386272244975 | erot = 15.7880067440261 | epot = -75.5885867539051 | etot = -54.4567172874293 +979000 ekin = 5.38319930699435 | erot = 15.9517029513751 | epot = -75.7916195454502 | etot = -54.4567172870807 +980000 ekin = 5.51814445206285 | erot = 15.9991910955127 | epot = -75.974052834607 | etot = -54.4567172870314 +981000 ekin = 5.74260488047642 | erot = 15.9361251477645 | epot = -76.1354473155615 | etot = -54.4567172873206 +982000 ekin = 6.04385436983203 | erot = 15.7695224495612 | epot = -76.2700941072787 | etot = -54.4567172878855 +983000 ekin = 6.40384970651062 | erot = 15.5073539290585 | epot = -76.3679209241518 | etot = -54.4567172885826 +984000 ekin = 6.80116238511539 | erot = 15.158811851248 | epot = -76.4166915255777 | etot = -54.4567172892143 +985000 ekin = 7.21323365728782 | erot = 14.7350438440015 | epot = -76.4049947908705 | etot = -54.4567172895812 +986000 ekin = 7.61862562386071 | erot = 14.2499737923667 | epot = -76.3253167057545 | etot = -54.4567172895271 +987000 ekin = 7.99894925438823 | erot = 13.7207610181892 | epot = -76.1764275615598 | etot = -54.4567172889824 +988000 ekin = 8.34021171333252 | erot = 13.1675370959784 | epot = -75.9644660972962 | etot = -54.4567172879853 +989000 ekin = 8.63344275568658 | erot = 12.6122920455365 | epot = -75.7024520878918 | etot = -54.4567172866688 +990000 ekin = 8.87460950487308 | erot = 12.0770718402453 | epot = -75.4083986303363 | etot = -54.4567172852179 +991000 ekin = 9.06396875502587 | erot = 11.5818647058656 | epot = -75.1025507447246 | etot = -54.4567172838331 +992000 ekin = 9.20509314120202 | erot = 11.1426150700437 | epot = -74.8044254939285 | etot = -54.4567172826828 +993000 ekin = 9.30382170788786 | erot = 10.7697167152029 | epot = -74.5302557049708 | etot = -54.4567172818801 +994000 ekin = 9.36733435635714 | erot = 10.4671721138003 | epot = -74.2912237516329 | etot = -54.4567172814754 +995000 ekin = 9.40346085607831 | erot = 10.2324426393021 | epot = -74.0926207768454 | etot = -54.456717281465 +996000 ekin = 9.42024172457918 | erot = 10.056905047134 | epot = -73.9338640535126 | etot = -54.4567172817994 +997000 ekin = 9.42568515134584 | erot = 9.92679732909049 | epot = -73.8091997628356 | etot = -54.4567172823993 +998000 ekin = 9.42763194298499 | erot = 9.82456426529677 | epot = -73.7089134914418 | etot = -54.45671728316 +999000 ekin = 9.43365149694049 | erot = 9.73053828900897 | epot = -73.620907069925 | etot = -54.4567172839756 +1000000 ekin = 9.45092723106241 | erot = 9.62486149933323 | epot = -73.5325060150984 | etot = -54.4567172847028 + 1000000 352.2878 -75.545604 2.0130979 -64.081579 -0.0098473389 39304000 +Loop time of 16.7951 on 4 procs for 1000000 steps with 10 atoms + +Performance: 87.763 ns/day, 0.273 hours/ns, 59541.025 timesteps/s, 595.410 katom-step/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.5941 | 6.7707 | 9.5516 | 62.7 | 40.31 +Bond | 0.2092 | 0.2872 | 0.38189 | 13.0 | 1.71 +Neigh | 0.018433 | 0.018502 | 0.018552 | 0.0 | 0.11 +Comm | 3.8835 | 7.1053 | 8.5337 | 70.8 | 42.31 +Output | 0.073525 | 0.077664 | 0.085514 | 1.7 | 0.46 +Modify | 0.58013 | 0.70982 | 0.8931 | 15.7 | 4.23 +Other | | 1.826 | | | 10.87 + +Nlocal: 2.5 ave 4 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 9 max 6 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 19 max 5 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:16 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/data.duplex2 new file mode 100644 index 0000000000..78a6fdd51a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.224492277936935 -5.6003990662830665 3.072035980595378 1 1 1.0016462505133576 0 0 0 +2 2 -3.855482258589815 -8.54410812515585 6.182955020430966 1 1 1.0016462505133576 0 0 0 +3 3 -0.8418698080395857 -10.56041032511679 9.10967975032824 1 1 1.0016462505133576 0 0 0 +4 4 2.502394065492512 -10.715431837829685 12.145744722571814 1 1 1.0016462505133576 0 0 0 +5 1 5.355178690564601 -8.674171903962998 15.067785212133312 1 1 1.0016462505133576 0 0 0 +6 2 6.7305169669220595 -5.763569949980494 18.347908888941284 1 1 1.0016462505133576 0 0 0 +7 3 6.061219006086631 -3.4238594469157198 21.88758604427721 1 1 1.0016462505133576 0 0 0 +8 4 4.001186577913306 -2.576839632838177 26.12300846270287 1 1 1.0016462505133576 0 0 0 +9 1 3.454997351061381 -12.298079702286948 26.05718083554597 2 1 1.0016462505133576 0 0 0 +10 2 -0.2728181587270111 -11.028698363238112 23.169872406755868 2 1 1.0016462505133576 0 0 0 +11 3 -2.692868178466912 -7.73787195036868 20.549852065183913 2 1 1.0016462505133576 0 0 0 +12 4 -3.316857346830113 -4.145374554885233 17.08862230448963 2 1 1.0016462505133576 0 0 0 +13 1 -0.5308965342198838 -0.6095451431748122 13.28229291571604 3 1 1.0016462505133576 0 0 0 +14 2 1.5233668194980015 -0.46991432454420656 8.699204689407908 3 1 1.0016462505133576 0 0 0 +15 3 3.844548159551531 -2.026909836907328 5.074452450044903 3 1 1.0016462505133576 0 0 0 +16 4 4.325141724684425 -4.740799489595668 1.4104749932020408 3 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.00026896558742537556 0.00011298695236274073 0.001242364337461123 0.7538466533118467 -1.2587520584415195 -1.1163576881067447 +2 -0.00019946914535880285 0.0013465785184092233 -0.0009479872206420321 -0.13024003640483983 -0.5006975787807386 0.17048535791572514 +3 -0.0010377647810347322 -0.0006804774738725614 -0.000302697462953215 -0.15638545864527348 -0.2683843524758034 -0.6295604792026762 +4 -0.0011968051721949484 -0.002808404437492725 0.00016214368951061121 -0.7029471277015998 1.2169631204234201 1.42700472482703 +5 -0.0008046113463391788 -0.001142874812754601 -0.0006767129075723855 0.304218367349499 -0.4005571162913614 0.5710347488390389 +6 -0.00023475461149269044 0.000959484075931813 0.0007283860029089665 0.3921776444343422 -2.399417440979843 0.3950910265578085 +7 0.0002545632912247854 -0.00019202725318668095 -0.0007112078778547229 1.4800522749729792 1.8058703404340948 -0.5778414965351256 +8 0.0018887377488028885 -0.0002473511615838234 0.0008120520191337178 0.18841278062652408 0.3347372075847072 -0.5408605905745774 +9 0.0002452564077667799 0.00020601300929708606 6.1033299095680186e-05 0.13966147753401867 -0.0005390290197378453 0.6635632318913824 +10 0.000968244047328249 0.0005529827424647325 -0.00020224034557198784 -0.7235582069719148 -1.9412262416735993 -1.289806869224333 +11 -0.0017543321990246556 -0.000939796984860897 0.0018048542648271923 -1.5775475529872025 -2.0891633737315023 0.40142307521789933 +12 -0.0005934853675296159 0.001116191652783757 4.626275649966328e-05 -1.200961814632207 0.4371811217355096 0.43287366246768927 +13 -0.0007222905985558083 -0.0005767904238661645 0.0006648020330562531 -1.084763819731394 1.1718860080947717 0.2470159472481526 +14 0.0002573730178578412 -0.00182797610679242 -0.00033107273492769625 -0.510496177490122 0.29118940603730814 0.9195837620128926 +15 -0.0010092903785878923 0.0011654195253227475 4.0609661125969864e-05 -0.723803934131871 0.07956576746268508 -1.1413793944128399 +16 -0.0009587558806876301 -0.0004046946607553641 -0.0002343452641922075 0.07373406158203998 -1.3986322243084912 0.4617216556119086 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 9.999999997766462 9.999999997766462 9.999999997766462 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 9.999999997766462 9.999999997766462 9.999999997766462 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 9.999999997766462 9.999999997766462 9.999999997766462 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 9.999999997766462 9.999999997766462 9.999999997766462 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 9.999999997766462 9.999999997766462 9.999999997766462 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 9.999999997766462 9.999999997766462 9.999999997766462 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 9.999999997766462 9.999999997766462 9.999999997766462 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 9.999999997766462 9.999999997766462 9.999999997766462 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/in.duplex2 new file mode 100644 index 0000000000..83474d62e4 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/in.duplex2 @@ -0,0 +1,71 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.1 new file mode 100644 index 0000000000..8254a5535a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.1 @@ -0,0 +1,1178 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + 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 = 0.010 seconds + +set atom * mass 315.8376 +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 * 11.92337812042065 2.1295 6.409795 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 300 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, 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 = 16.1203242878408 | erot = 16.6982509426318 | epot = -131.137679785989 | etot = -98.3191045555159 +Per MPI rank memory allocation (min/avg/max) = 7.322 | 7.322 | 7.322 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -132.72638 1.5886993 -115.01736 0.034438461 39304000 +1000 ekin = 16.0002912584478 | erot = 15.4130110640124 | epot = -130.027520323725 | etot = -98.6142180012648 +2000 ekin = 15.5533535250411 | erot = 14.7917296260752 | epot = -129.046610368884 | etot = -98.7015272177675 +3000 ekin = 15.7337839961821 | erot = 14.6842095726446 | epot = -128.328696192996 | etot = -97.9107026241695 +4000 ekin = 15.3482319530843 | erot = 14.1372237687107 | epot = -127.776261802948 | etot = -98.2908060811534 +5000 ekin = 14.9263694483589 | erot = 12.443938366847 | epot = -127.296202022196 | etot = -99.9258942069904 +6000 ekin = 14.0721574322892 | erot = 14.008279091165 | epot = -126.855924907346 | etot = -98.7754883838923 +7000 ekin = 14.1550430881492 | erot = 12.9264438891654 | epot = -126.709078100902 | etot = -99.6275911235871 +8000 ekin = 14.4700082617388 | erot = 12.7980942938229 | epot = -126.72076237707 | etot = -99.4526598215087 +9000 ekin = 13.7935207810181 | erot = 11.1109944089258 | epot = -126.899837825726 | etot = -101.995322635783 +10000 ekin = 13.8730717933148 | erot = 11.5704248326849 | epot = -127.244033240875 | etot = -101.800536614875 +11000 ekin = 13.3507232443761 | erot = 12.9112263667083 | epot = -127.760111494138 | etot = -101.498161883054 +12000 ekin = 13.4086541156856 | erot = 13.8643429386181 | epot = -128.401057480199 | etot = -101.128060425895 +13000 ekin = 13.7941097212275 | erot = 15.1829473516003 | epot = -128.924634303951 | etot = -99.9475772311232 +14000 ekin = 13.7373019772469 | erot = 16.8593959312396 | epot = -129.287018821105 | etot = -98.6903209126183 +15000 ekin = 14.3775667172534 | erot = 15.5179347513432 | epot = -129.421282945982 | etot = -99.5257814773857 +16000 ekin = 13.8847755684525 | erot = 16.5304656056102 | epot = -129.305608895632 | etot = -98.8903677215693 +17000 ekin = 14.2834170163594 | erot = 18.0673540120274 | epot = -129.01182681491 | etot = -96.6610557865233 +18000 ekin = 13.905752827044 | erot = 18.7376551039341 | epot = -128.621578737511 | etot = -95.9781708065332 +19000 ekin = 14.4760834974064 | erot = 17.7902128999092 | epot = -128.117151475392 | etot = -95.8508550780764 +20000 ekin = 15.3937345783259 | erot = 19.8648992029204 | epot = -127.56855463044 | etot = -92.3099208491937 +21000 ekin = 15.7671119393256 | erot = 19.8430380451201 | epot = -127.124003368253 | etot = -91.5138533838069 +22000 ekin = 15.7994783207316 | erot = 19.4784869721879 | epot = -126.816699306327 | etot = -91.5387340134077 +23000 ekin = 16.3483836601625 | erot = 17.0357673010608 | epot = -126.649700985973 | etot = -93.2655500247493 +24000 ekin = 16.1507594840298 | erot = 15.2693364703422 | epot = -126.685461426128 | etot = -95.2653654717559 +25000 ekin = 16.203184519179 | erot = 14.6059430302144 | epot = -126.807847056136 | etot = -95.9987195067425 +26000 ekin = 16.7507819920595 | erot = 15.3659928707758 | epot = -127.061168325559 | etot = -94.9443934627232 +27000 ekin = 17.3027801847627 | erot = 15.0549761447199 | epot = -127.358431293729 | etot = -95.0006749642463 +28000 ekin = 16.7275411326653 | erot = 14.4833693237958 | epot = -127.72825168154 | etot = -96.5173412250786 +29000 ekin = 16.9331906804681 | erot = 14.1732399680703 | epot = -128.314160300347 | etot = -97.2077296518087 +30000 ekin = 17.3979368845819 | erot = 15.0750861896632 | epot = -129.049441921784 | etot = -96.5764188475391 +31000 ekin = 17.9805518710242 | erot = 15.9147863527506 | epot = -129.875453929081 | etot = -95.9801157053065 +32000 ekin = 18.991749110182 | erot = 16.1051463551532 | epot = -130.726992714223 | etot = -95.6300972488879 +33000 ekin = 20.6032790039669 | erot = 18.2127305854676 | epot = -131.442482248633 | etot = -92.6264726591987 +34000 ekin = 20.7015732844057 | erot = 20.3695139053724 | epot = -132.038212296576 | etot = -90.9671251067976 +35000 ekin = 20.6224774217646 | erot = 19.1826782921038 | epot = -132.36647836209 | etot = -92.5613226482212 +36000 ekin = 20.1520537423062 | erot = 17.8179561641377 | epot = -132.366786362955 | etot = -94.3967764565106 +37000 ekin = 19.6565905262906 | erot = 16.3054808375501 | epot = -132.145922204066 | etot = -96.1838508402256 +38000 ekin = 19.9043964212916 | erot = 15.6056111124709 | epot = -131.77788857791 | etot = -96.2678810441475 +39000 ekin = 19.2882958101298 | erot = 15.4027429551991 | epot = -131.213373717576 | etot = -96.5223349522475 +40000 ekin = 18.5691038706094 | erot = 13.0929098923544 | epot = -130.537124768966 | etot = -98.8751110060019 +41000 ekin = 18.1316081462315 | erot = 13.3149957669955 | epot = -130.010011539913 | etot = -98.5634076266863 +42000 ekin = 16.9837403650448 | erot = 16.7094940454199 | epot = -129.655904971791 | etot = -95.9626705613262 +43000 ekin = 16.6349665476583 | erot = 14.3402625718885 | epot = -129.393776619619 | etot = -98.418547500072 +44000 ekin = 15.8682276051288 | erot = 14.7913358635091 | epot = -129.290903327673 | etot = -98.631339859035 +45000 ekin = 15.374715567058 | erot = 14.977371976636 | epot = -129.432162022537 | etot = -99.0800744788433 +46000 ekin = 16.2897580482644 | erot = 16.2176299382166 | epot = -129.612152759202 | etot = -97.1047647727206 +47000 ekin = 15.7516354593177 | erot = 15.4475115771978 | epot = -129.956141906889 | etot = -98.7569948703731 +48000 ekin = 15.4507690861218 | erot = 14.5236736832187 | epot = -130.3940307148 | etot = -100.419587945459 +49000 ekin = 16.2344750706822 | erot = 13.3047207185633 | epot = -130.84669718433 | etot = -101.307501395085 +50000 ekin = 16.974320381226 | erot = 11.9032594834734 | epot = -131.236179316067 | etot = -102.358599451368 +51000 ekin = 17.2827942073029 | erot = 11.4154864948559 | epot = -131.479776782662 | etot = -102.781496080503 +52000 ekin = 18.1014798851337 | erot = 13.1049523637151 | epot = -131.679246819995 | etot = -100.472814571146 +53000 ekin = 17.8363780895838 | erot = 14.2885179417882 | epot = -131.763708181028 | etot = -99.6388121496565 +54000 ekin = 17.8598848344147 | erot = 13.8728193262606 | epot = -131.772814929948 | etot = -100.040110769273 +55000 ekin = 17.8592413500744 | erot = 14.8949775530269 | epot = -131.788674697824 | etot = -99.0344557947223 +56000 ekin = 17.5814377002229 | erot = 14.5440455332349 | epot = -131.675930178395 | etot = -99.5504469449374 +57000 ekin = 17.5694966593012 | erot = 12.6931336033397 | epot = -131.401500646115 | etot = -101.138870383474 +58000 ekin = 16.8071038576405 | erot = 12.7212915633872 | epot = -131.028272581344 | etot = -101.499877160317 +59000 ekin = 16.1422224289164 | erot = 14.2423694840757 | epot = -130.526951561124 | etot = -100.142359648132 +60000 ekin = 16.1183208468105 | erot = 15.2534297133036 | epot = -129.877962750013 | etot = -98.5062121898987 +61000 ekin = 15.8468789930106 | erot = 15.1008931337113 | epot = -129.107716413246 | etot = -98.1599442865238 +62000 ekin = 15.5108881063089 | erot = 13.2610118920851 | epot = -128.242062813497 | etot = -99.4701628151025 +63000 ekin = 15.6866053841808 | erot = 13.2559649896144 | epot = -127.370136974907 | etot = -98.4275666011119 +64000 ekin = 16.3650311075986 | erot = 13.0247193745828 | epot = -126.81154472196 | etot = -97.4217942397782 +65000 ekin = 16.217921452927 | erot = 12.3591320054664 | epot = -126.401331482561 | etot = -97.8242780241672 +66000 ekin = 15.3952746105419 | erot = 12.3832665394644 | epot = -126.246883127669 | etot = -98.4683419776623 +67000 ekin = 15.3668510897215 | erot = 14.5485753507038 | epot = -126.332363292344 | etot = -96.4169368519185 +68000 ekin = 14.8298516167412 | erot = 12.6826894448494 | epot = -126.499589453513 | etot = -98.9870483919221 +69000 ekin = 14.4197557600489 | erot = 13.0250391104792 | epot = -126.686977344856 | etot = -99.2421824743277 +70000 ekin = 14.4530539036206 | erot = 11.6611565262399 | epot = -126.836765346542 | etot = -100.722554916682 +71000 ekin = 14.4961247230087 | erot = 11.0649797539566 | epot = -127.014655125463 | etot = -101.453550648498 +72000 ekin = 14.9071629587059 | erot = 9.53168845128428 | epot = -127.281977581188 | etot = -102.843126171198 +73000 ekin = 16.0169617863648 | erot = 11.2607729989771 | epot = -127.583014326462 | etot = -100.30527954112 +74000 ekin = 16.2569393274987 | erot = 11.8334160482446 | epot = -127.818314339837 | etot = -99.7279589640935 +75000 ekin = 16.8670757324127 | erot = 12.4213486471541 | epot = -128.029735422439 | etot = -98.7413110428726 +76000 ekin = 17.2976336472792 | erot = 12.879667512141 | epot = -128.139997635216 | etot = -97.9626964757962 +77000 ekin = 18.9931403596589 | erot = 11.9221218276246 | epot = -128.052440626273 | etot = -97.1371784389893 +78000 ekin = 19.394659905772 | erot = 12.1596842130888 | epot = -127.76770141798 | etot = -96.2133572991196 +79000 ekin = 19.7391494083177 | erot = 12.9687576857251 | epot = -127.276778614558 | etot = -94.5688715205149 +80000 ekin = 19.3784743185415 | erot = 10.6322882254241 | epot = -126.796792973285 | etot = -96.7860304293193 +81000 ekin = 19.5852720432779 | erot = 9.69691370921807 | epot = -126.444229916257 | etot = -97.1620441637614 +82000 ekin = 19.2528014767837 | erot = 9.16533538275201 | epot = -126.419751672762 | etot = -98.0016148132264 +83000 ekin = 19.2726394261073 | erot = 10.5733782728441 | epot = -126.649102059466 | etot = -96.8030843605145 +84000 ekin = 19.4901256787956 | erot = 10.2566570330584 | epot = -126.969410464622 | etot = -97.2226277527679 +85000 ekin = 19.3717582209146 | erot = 10.2207007723129 | epot = -127.279479509792 | etot = -97.6870205165645 +86000 ekin = 20.1169646940559 | erot = 12.2331608931121 | epot = -127.669894380001 | etot = -95.3197687928331 +87000 ekin = 19.8199316335769 | erot = 12.6055320729838 | epot = -128.209799664864 | etot = -95.7843359583029 +88000 ekin = 20.1143482830516 | erot = 11.2392321140212 | epot = -129.003860885668 | etot = -97.6502804885948 +89000 ekin = 20.2912810198292 | erot = 10.3771111810482 | epot = -129.862921520447 | etot = -99.1945293195698 +90000 ekin = 21.2385708389402 | erot = 12.5546025693475 | epot = -130.937191073068 | etot = -97.1440176647801 +91000 ekin = 21.2084155909481 | erot = 14.436661012157 | epot = -132.067716247902 | etot = -96.4226396447972 +92000 ekin = 21.71873003754 | erot = 15.8603151651083 | epot = -133.245555158888 | etot = -95.6665099562398 +93000 ekin = 22.1317495382794 | erot = 15.6295367194274 | epot = -134.200273553933 | etot = -96.4389872962266 +94000 ekin = 21.949719023268 | erot = 14.6383852953061 | epot = -134.922496598838 | etot = -98.3343922802639 +95000 ekin = 21.468800110721 | erot = 15.5094419013228 | epot = -135.565235686649 | etot = -98.5869936746055 +96000 ekin = 21.0494524849867 | erot = 16.2349068795399 | epot = -136.032384853513 | etot = -98.7480254889863 +97000 ekin = 20.7022343863734 | erot = 16.3930105482435 | epot = -136.280776864423 | etot = -99.1855319298058 +98000 ekin = 20.0586507158573 | erot = 15.7422390985769 | epot = -136.24083928734 | etot = -100.439949472906 +99000 ekin = 18.9200848479137 | erot = 16.9075669037859 | epot = -136.045266794452 | etot = -100.217615042752 +100000 ekin = 17.8102741519931 | erot = 16.9898477309619 | epot = -135.820697365174 | etot = -101.020575482219 +101000 ekin = 16.7191861190764 | erot = 16.572117698704 | epot = -135.367559627769 | etot = -102.076255809988 +102000 ekin = 15.5604601147527 | erot = 18.7393309186972 | epot = -134.606463333772 | etot = -100.306672300322 +103000 ekin = 15.043766004853 | erot = 18.6887446608384 | epot = -133.629407863476 | etot = -99.8968971977843 +104000 ekin = 14.2309904924867 | erot = 16.7585227469162 | epot = -132.657529916021 | etot = -101.668016676618 +105000 ekin = 13.5307342972836 | erot = 14.2329071196199 | epot = -131.710640738879 | etot = -103.946999321976 +106000 ekin = 12.7588190389982 | erot = 12.5675515841715 | epot = -131.062722179269 | etot = -105.736351556099 +107000 ekin = 12.2848069136798 | erot = 13.8288267188167 | epot = -130.665821320327 | etot = -104.552187687831 +108000 ekin = 12.8978548254809 | erot = 14.6573820266306 | epot = -130.544172595275 | etot = -102.988935743164 +109000 ekin = 12.9066390538737 | erot = 14.2468668334229 | epot = -130.69655634357 | etot = -103.543050456274 +110000 ekin = 13.5825831993828 | erot = 12.0551466952966 | epot = -131.153439888024 | etot = -105.515709993345 +111000 ekin = 14.4468776745219 | erot = 12.4348555024264 | epot = -131.878599317061 | etot = -104.996866140112 +112000 ekin = 15.2148666281821 | erot = 12.2384602080734 | epot = -132.638387064263 | etot = -105.185060228007 +113000 ekin = 15.8160811574652 | erot = 11.0065173851632 | epot = -133.382963297375 | etot = -106.560364754746 +114000 ekin = 16.4085569951633 | erot = 12.3376379377087 | epot = -134.005415783613 | etot = -105.259220850741 +115000 ekin = 16.4020966917755 | erot = 13.1540800498664 | epot = -134.641649425681 | etot = -105.085472684039 +116000 ekin = 16.8996004253809 | erot = 13.296911620848 | epot = -135.229810156526 | etot = -105.033298110297 +117000 ekin = 17.1887029044031 | erot = 14.2289002418826 | epot = -135.754078163037 | etot = -104.336475016752 +118000 ekin = 17.5090683674025 | erot = 13.4749070837834 | epot = -136.19297997047 | etot = -105.209004519284 +119000 ekin = 19.0558350472289 | erot = 13.2667454261941 | epot = -136.458998196109 | etot = -104.136417722686 +120000 ekin = 18.9045500154951 | erot = 13.4435679533703 | epot = -136.568097306505 | etot = -104.219979337639 +121000 ekin = 19.2557939304512 | erot = 14.4339693154683 | epot = -136.569048606398 | etot = -102.879285360479 +122000 ekin = 18.8865007741635 | erot = 13.6663074510193 | epot = -136.587605250461 | etot = -104.034797025279 +123000 ekin = 18.7137166321052 | erot = 11.169333805289 | epot = -136.646720786768 | etot = -106.763670349374 +124000 ekin = 18.3218148265107 | erot = 12.3689492421929 | epot = -136.64304942624 | etot = -105.952285357536 +125000 ekin = 17.9902568889492 | erot = 10.4651260036653 | epot = -136.608097596548 | etot = -108.152714703934 +126000 ekin = 17.6810494767023 | erot = 11.2690108811725 | epot = -136.570395380905 | etot = -107.62033502303 +127000 ekin = 17.8729038850439 | erot = 11.4759215374361 | epot = -136.391207617742 | etot = -107.042382195262 +128000 ekin = 18.2989451975646 | erot = 11.8732548028112 | epot = -136.265155167301 | etot = -106.092955166925 +129000 ekin = 17.9032951218842 | erot = 11.6160534805629 | epot = -136.069640494141 | etot = -106.550291891694 +130000 ekin = 16.9045975355621 | erot = 14.9262955299882 | epot = -135.688547941966 | etot = -103.857654876415 +131000 ekin = 16.2349308565787 | erot = 16.1403468239481 | epot = -135.10681866779 | etot = -102.731540987263 +132000 ekin = 15.6332820235376 | erot = 15.0630053125927 | epot = -134.181800815943 | etot = -103.485513479812 +133000 ekin = 15.7009729678023 | erot = 14.2528271870486 | epot = -132.916499565398 | etot = -102.962699410548 +134000 ekin = 14.9315011699325 | erot = 12.4915114384226 | epot = -131.575630200091 | etot = -104.152617591736 +135000 ekin = 14.8045596171802 | erot = 12.8071231802165 | epot = -130.318367864972 | etot = -102.706685067575 +136000 ekin = 15.0986027791077 | erot = 10.3883791876898 | epot = -129.220547878708 | etot = -103.733565911911 +137000 ekin = 15.3176346759751 | erot = 10.4825340194199 | epot = -128.412442913985 | etot = -102.61227421859 +138000 ekin = 15.0740242341681 | erot = 11.4385668785644 | epot = -127.819127774961 | etot = -101.306536662228 +139000 ekin = 15.3573672627478 | erot = 10.7684531712248 | epot = -127.494497268646 | etot = -101.368676834673 +140000 ekin = 15.6199088724475 | erot = 9.04566079561385 | epot = -127.38675330942 | etot = -102.721183641359 +141000 ekin = 15.5698778978445 | erot = 9.24310378273314 | epot = -127.464223511521 | etot = -102.651241830943 +142000 ekin = 15.0115449600326 | erot = 10.0113260240699 | epot = -127.712250221221 | etot = -102.689379237119 +143000 ekin = 14.8991843032077 | erot = 9.06970244498392 | epot = -128.136878896406 | etot = -104.167992148215 +144000 ekin = 15.1898171101041 | erot = 10.8668122423024 | epot = -128.858201876452 | etot = -102.801572524046 +145000 ekin = 15.3171573114553 | erot = 12.7878827054972 | epot = -129.647569384495 | etot = -101.542529367543 +146000 ekin = 15.9413992219932 | erot = 13.4735306574188 | epot = -130.234770564237 | etot = -100.819840684825 +147000 ekin = 16.0347198576474 | erot = 15.2458163610442 | epot = -130.576336429324 | etot = -99.295800210632 +148000 ekin = 16.7791528014655 | erot = 15.4906262875814 | epot = -130.69472449657 | etot = -98.4249454075234 +149000 ekin = 16.3974490292734 | erot = 13.8758696818836 | epot = -130.734343874237 | etot = -100.46102516308 +150000 ekin = 16.0380854312512 | erot = 14.4637229471481 | epot = -130.553161201443 | etot = -100.051352823044 +151000 ekin = 15.8946438576778 | erot = 14.2701384636695 | epot = -129.365628155838 | etot = -99.2008458344912 +152000 ekin = 15.9244818270971 | erot = 15.1347805649692 | epot = -128.715889634918 | etot = -97.6566272428514 +153000 ekin = 16.1479991430796 | erot = 16.2402011023445 | epot = -129.650834574842 | etot = -97.2626343294183 +154000 ekin = 16.6917314371582 | erot = 16.451832508432 | epot = -130.087230811386 | etot = -96.9436668657962 +155000 ekin = 16.2489098122788 | erot = 17.2157917300678 | epot = -129.559076328912 | etot = -96.0943747865656 +156000 ekin = 15.8423098858465 | erot = 16.5702905283791 | epot = -128.955263004383 | etot = -96.5426625901579 +157000 ekin = 15.2853301639819 | erot = 16.1544241722267 | epot = -128.325555922222 | etot = -96.8858015860138 +158000 ekin = 15.3551884809801 | erot = 16.3192694941534 | epot = -127.806205056443 | etot = -96.1317470813092 +159000 ekin = 15.2508248933275 | erot = 17.4482804319322 | epot = -127.421417710431 | etot = -94.7223123851718 +160000 ekin = 15.1833265141526 | erot = 16.7226535455955 | epot = -127.059746301972 | etot = -95.153766242224 +161000 ekin = 14.7380410492237 | erot = 17.329552553938 | epot = -126.786115621944 | etot = -94.7185220187828 +162000 ekin = 15.0014487927904 | erot = 15.3205308979557 | epot = -126.5574162697 | etot = -96.2354365789538 +163000 ekin = 15.0312059815085 | erot = 14.803202250397 | epot = -126.515068752591 | etot = -96.6806605206855 +164000 ekin = 15.0902427307857 | erot = 13.9580872796748 | epot = -126.642563682153 | etot = -97.594233671693 +165000 ekin = 15.481282446002 | erot = 12.6743787504216 | epot = -126.905859153793 | etot = -98.750197957369 +166000 ekin = 16.0608755355545 | erot = 12.3086848707364 | epot = -127.24911338436 | etot = -98.8795529780688 +167000 ekin = 16.2282316088892 | erot = 12.6143211413337 | epot = -127.683675953027 | etot = -98.8411232028041 +168000 ekin = 16.3389435120181 | erot = 12.8827177881545 | epot = -128.23863628333 | etot = -99.0169749831576 +169000 ekin = 16.9532736782907 | erot = 11.7574256374146 | epot = -128.746548281825 | etot = -100.035848966119 +170000 ekin = 18.2540588255421 | erot = 11.4722914498663 | epot = -129.244632914848 | etot = -99.5182826394401 +171000 ekin = 19.1497515906143 | erot = 9.49869493296074 | epot = -129.744877695631 | etot = -101.096431172056 +172000 ekin = 20.0681191250966 | erot = 9.95519996138493 | epot = -130.152728743129 | etot = -100.129409656648 +173000 ekin = 20.3331863851461 | erot = 11.2046910177818 | epot = -130.438278432724 | etot = -98.9004010297965 +174000 ekin = 20.6529243059645 | erot = 11.7240396464557 | epot = -130.610859886778 | etot = -98.2338959343579 +175000 ekin = 20.7286579041432 | erot = 9.29182363661769 | epot = -130.472756798948 | etot = -100.452275258187 +176000 ekin = 19.1181096676417 | erot = 9.23346759201931 | epot = -130.161831508159 | etot = -101.810254248498 +177000 ekin = 18.6791037094626 | erot = 7.67821204772778 | epot = -129.600557171612 | etot = -103.243241414421 +178000 ekin = 18.2871156893105 | erot = 7.56184967577425 | epot = -128.974796857575 | etot = -103.125831492491 +179000 ekin = 18.043015789403 | erot = 9.37993265109908 | epot = -128.33568973733 | etot = -100.912741296828 +180000 ekin = 18.0964905790507 | erot = 9.99801977043647 | epot = -127.679401629723 | etot = -99.5848912802359 +181000 ekin = 17.0120997756123 | erot = 10.4535491853832 | epot = -127.217825960243 | etot = -99.7521769992471 +182000 ekin = 16.3473936279656 | erot = 10.761354749287 | epot = -126.905304899434 | etot = -99.7965565221812 +183000 ekin = 16.4609643727092 | erot = 10.8354988012549 | epot = -126.556207283471 | etot = -99.2597441095067 +184000 ekin = 16.0469067177505 | erot = 11.109442164242 | epot = -126.247810862301 | etot = -99.0914619803086 +185000 ekin = 15.6202500798552 | erot = 12.3669619352056 | epot = -126.096968425562 | etot = -98.109756410501 +186000 ekin = 15.1924452621001 | erot = 12.8295056259982 | epot = -125.968901879549 | etot = -97.946950991451 +187000 ekin = 14.7771944109672 | erot = 12.6493832440545 | epot = -126.106569826735 | etot = -98.6799921717135 +188000 ekin = 14.3207779227598 | erot = 13.6116854714263 | epot = -126.402203973973 | etot = -98.4697405797871 +189000 ekin = 13.385260119371 | erot = 13.8479820839096 | epot = -126.775222723285 | etot = -99.5419805200042 +190000 ekin = 13.5514846421718 | erot = 14.6728282356554 | epot = -127.365057872334 | etot = -99.140744994507 +191000 ekin = 14.2360401850254 | erot = 15.8334204771094 | epot = -127.88954605325 | etot = -97.8200853911154 +192000 ekin = 14.0394062170729 | erot = 18.6498901434561 | epot = -128.443582464875 | etot = -95.754286104346 +193000 ekin = 13.9057228894394 | erot = 18.8750739063564 | epot = -128.948119462078 | etot = -96.1673226662823 +194000 ekin = 14.1078589447328 | erot = 22.3833421748141 | epot = -129.3945413397 | etot = -92.9033402201531 +195000 ekin = 13.5757179047645 | erot = 25.2041428404574 | epot = -129.660083110115 | etot = -90.8802223648927 +196000 ekin = 13.4159639631571 | erot = 25.0155233968615 | epot = -129.591217872059 | etot = -91.1597305120399 +197000 ekin = 12.7331825620695 | erot = 23.6181766985819 | epot = -129.274693665 | etot = -92.9233344043489 +198000 ekin = 12.5238727214166 | erot = 20.6772199687304 | epot = -128.852316296547 | etot = -95.6512236064 +199000 ekin = 12.3353111593904 | erot = 18.0354427762159 | epot = -128.513210124739 | etot = -98.1424561891331 +200000 ekin = 12.3733317169889 | erot = 18.8116130335414 | epot = -128.331355786181 | etot = -97.1464110356508 +201000 ekin = 13.2940290718405 | erot = 15.9786030977858 | epot = -128.411423714828 | etot = -99.1387915452015 +202000 ekin = 13.2038790800745 | erot = 16.1428217321254 | epot = -128.572901959575 | etot = -99.2262011473754 +203000 ekin = 13.6834241382204 | erot = 14.7859534761891 | epot = -128.748093246908 | etot = -100.278715632499 +204000 ekin = 13.4726523769991 | erot = 14.9049225906812 | epot = -128.999005210395 | etot = -100.621430242714 +205000 ekin = 14.312738708907 | erot = 15.6330075134966 | epot = -129.273568080049 | etot = -99.3278218576454 +206000 ekin = 14.9985564010157 | erot = 15.2142768714429 | epot = -129.499986068484 | etot = -99.2871527960254 +207000 ekin = 15.2486951661946 | erot = 13.8132121356488 | epot = -129.843774815407 | etot = -100.781867513563 +208000 ekin = 15.5979820144755 | erot = 12.5704782835112 | epot = -129.908177320465 | etot = -101.739717022479 +209000 ekin = 15.9388640690578 | erot = 12.489018324278 | epot = -130.201081837909 | etot = -101.773199444573 +210000 ekin = 16.8762349462909 | erot = 12.7190509274418 | epot = -131.145026574916 | etot = -101.549740701184 +211000 ekin = 17.4220344404586 | erot = 12.6471677876529 | epot = -132.519387999437 | etot = -102.450185771325 +212000 ekin = 17.9158339611631 | erot = 14.2816709902002 | epot = -133.564060958952 | etot = -101.366556007588 +213000 ekin = 18.6791844656338 | erot = 14.7410608598078 | epot = -134.521756200711 | etot = -101.10151087527 +214000 ekin = 19.3123062163582 | erot = 14.0028524424837 | epot = -135.374158066027 | etot = -102.058999407186 +215000 ekin = 19.4134189144043 | erot = 13.4900891515746 | epot = -135.986326780715 | etot = -103.082818714736 +216000 ekin = 19.8944087115707 | erot = 13.4198267426885 | epot = -136.475272377482 | etot = -103.161036923223 +217000 ekin = 20.3143700135294 | erot = 14.6569915101503 | epot = -136.826129411951 | etot = -101.854767888271 +218000 ekin = 20.5260831833942 | erot = 14.3225070474492 | epot = -136.955719311893 | etot = -102.107129081049 +219000 ekin = 20.0261261099089 | erot = 14.0855117453547 | epot = -137.045898242291 | etot = -102.934260387027 +220000 ekin = 19.5772178023657 | erot = 14.8079025538451 | epot = -137.035690586438 | etot = -102.650570230227 +221000 ekin = 19.0686644538266 | erot = 15.7270830972781 | epot = -136.797883254277 | etot = -102.002135703172 +222000 ekin = 18.2092174924555 | erot = 15.4615482209608 | epot = -136.39657978212 | etot = -102.725814068703 +223000 ekin = 17.9697270507782 | erot = 16.1464066152582 | epot = -135.801551344766 | etot = -101.68541767873 +224000 ekin = 17.7178255154891 | erot = 16.0656630046494 | epot = -135.167568318264 | etot = -101.384079798125 +225000 ekin = 17.3477532062982 | erot = 16.1544999122399 | epot = -134.802495354868 | etot = -101.30024223633 +226000 ekin = 16.6517061779647 | erot = 15.1979683929058 | epot = -134.798630887109 | etot = -102.948956316239 +227000 ekin = 16.5149238351976 | erot = 13.734679973746 | epot = -135.011165815353 | etot = -104.761562006409 +228000 ekin = 16.5975136787034 | erot = 13.5550357367901 | epot = -135.44882457975 | etot = -105.296275164256 +229000 ekin = 16.4664582112495 | erot = 14.2645570036993 | epot = -135.928480049796 | etot = -105.197464834847 +230000 ekin = 16.9589676053995 | erot = 14.4619844215598 | epot = -136.29006123152 | etot = -104.86910920456 +231000 ekin = 17.444530146953 | erot = 16.5760137368524 | epot = -136.464945197664 | etot = -102.444401313858 +232000 ekin = 17.4720797716795 | erot = 13.9037237803607 | epot = -136.377600567084 | etot = -105.001797015044 +233000 ekin = 17.1305119969797 | erot = 12.9940728716144 | epot = -136.045491235421 | etot = -105.920906366826 +234000 ekin = 17.3941720895486 | erot = 12.3971971519277 | epot = -135.524764844421 | etot = -105.733395602945 +235000 ekin = 17.2222918114377 | erot = 11.1795795703929 | epot = -135.112434520214 | etot = -106.710563138383 +236000 ekin = 16.9622450999128 | erot = 11.50173508147 | epot = -134.562992360186 | etot = -106.099012178803 +237000 ekin = 16.5431140101905 | erot = 11.9685358265296 | epot = -133.810906450387 | etot = -105.299256613667 +238000 ekin = 16.5518547445294 | erot = 11.0722705438122 | epot = -133.199095342347 | etot = -105.574970054005 +239000 ekin = 16.2543912576344 | erot = 10.8806497272305 | epot = -132.982555090604 | etot = -105.847514105739 +240000 ekin = 16.0314195713285 | erot = 12.4496344754948 | epot = -133.046699057712 | etot = -104.565645010888 +241000 ekin = 16.1924009690743 | erot = 14.0898563327293 | epot = -133.406445180049 | etot = -103.124187878245 +242000 ekin = 16.3502244599483 | erot = 16.0736417497567 | epot = -133.977527530223 | etot = -101.553661320518 +243000 ekin = 15.8307360625516 | erot = 18.4098416555442 | epot = -134.768966704509 | etot = -100.528388986413 +244000 ekin = 15.5660987903881 | erot = 18.216424446668 | epot = -135.704771720512 | etot = -101.922248483456 +245000 ekin = 15.0206879832057 | erot = 18.3347125890275 | epot = -136.709866936058 | etot = -103.354466363825 +246000 ekin = 14.5983592669302 | erot = 17.2791372467644 | epot = -137.659912920669 | etot = -105.782416406974 +247000 ekin = 14.1389633248416 | erot = 17.8322351386096 | epot = -138.411568752716 | etot = -106.440370289265 +248000 ekin = 14.0556558873111 | erot = 15.6482142940717 | epot = -138.969271581399 | etot = -109.265401400016 +249000 ekin = 13.9871814152265 | erot = 15.1488259769451 | epot = -139.233103913672 | etot = -110.0970965215 +250000 ekin = 13.0889756322674 | erot = 15.0994464326628 | epot = -139.151301578144 | etot = -110.962879513214 +251000 ekin = 13.1265133320355 | erot = 15.1671673579225 | epot = -138.834287785767 | etot = -110.540607095809 +252000 ekin = 13.6807409207044 | erot = 13.5786302525258 | epot = -138.504314451182 | etot = -111.244943277952 +253000 ekin = 13.3626877424682 | erot = 15.9553236397028 | epot = -138.160123882558 | etot = -108.842112500387 +254000 ekin = 13.1819154618248 | erot = 16.8128591383959 | epot = -137.798880274068 | etot = -107.804105673847 +255000 ekin = 13.0646354839786 | erot = 17.1265318147002 | epot = -137.431415416262 | etot = -107.240248117583 +256000 ekin = 12.5455352336142 | erot = 15.0691738093945 | epot = -137.037269359459 | etot = -109.422560316451 +257000 ekin = 12.4610621922096 | erot = 15.3244442994292 | epot = -136.650137111473 | etot = -108.864630619834 +258000 ekin = 13.0934983821441 | erot = 12.7478447445714 | epot = -136.179917609462 | etot = -110.338574482747 +259000 ekin = 13.1927221115934 | erot = 12.3903494092558 | epot = -135.770628179201 | etot = -110.187556658352 +260000 ekin = 13.2941157489993 | erot = 11.22688430765 | epot = -135.451558075777 | etot = -110.930558019128 +261000 ekin = 13.3169193064141 | erot = 10.1699688960191 | epot = -135.237869432726 | etot = -111.750981230293 +262000 ekin = 14.3711228423067 | erot = 10.4503987705639 | epot = -135.113914031243 | etot = -110.292392418373 +263000 ekin = 15.1617681926543 | erot = 9.76935646696164 | epot = -135.118250431521 | etot = -110.187125771906 +264000 ekin = 15.6249686448438 | erot = 9.54663847149783 | epot = -135.300018145263 | etot = -110.128411028921 +265000 ekin = 15.7070435934641 | erot = 9.62497037452938 | epot = -135.636255277972 | etot = -110.304241309979 +266000 ekin = 15.8792704002142 | erot = 11.3471449824637 | epot = -136.133743198173 | etot = -108.907327815495 +267000 ekin = 16.9884321303562 | erot = 11.7427982683644 | epot = -136.655021558832 | etot = -107.923791160112 +268000 ekin = 17.2245327247186 | erot = 13.3186954001273 | epot = -137.191242260107 | etot = -106.648014135262 +269000 ekin = 17.6491304051601 | erot = 14.088257284035 | epot = -137.597464707406 | etot = -105.860077018211 +270000 ekin = 19.0828861152192 | erot = 13.8308394104387 | epot = -137.711801575054 | etot = -104.798076049396 +271000 ekin = 19.7133229003058 | erot = 13.0047824303646 | epot = -137.668061575719 | etot = -104.949956245049 +272000 ekin = 20.1809313158975 | erot = 13.5694407845615 | epot = -137.453986195083 | etot = -103.703614094624 +273000 ekin = 20.5379119616857 | erot = 13.896572634632 | epot = -137.108139763831 | etot = -102.673655167513 +274000 ekin = 19.6672280108431 | erot = 14.0368019105876 | epot = -136.556049686856 | etot = -102.852019765425 +275000 ekin = 19.1151518991178 | erot = 12.9713100474465 | epot = -135.942867662374 | etot = -103.85640571581 +276000 ekin = 18.9644196866248 | erot = 15.1190182514797 | epot = -135.305761696867 | etot = -101.222323758763 +277000 ekin = 18.1790415654528 | erot = 15.6915033365274 | epot = -134.686290990098 | etot = -100.815746088118 +278000 ekin = 17.2302816699807 | erot = 14.5630186482311 | epot = -134.192212791496 | etot = -102.398912473285 +279000 ekin = 16.369908562734 | erot = 13.9908783510267 | epot = -133.797540061325 | etot = -103.436753147565 +280000 ekin = 16.433782481313 | erot = 14.3147528722557 | epot = -133.452962953684 | etot = -102.704427600115 +281000 ekin = 15.8960625121675 | erot = 13.2178776330307 | epot = -133.399396244585 | etot = -104.285456099387 +282000 ekin = 15.548559273272 | erot = 12.8722007360345 | epot = -133.49732624149 | etot = -105.076566232184 +283000 ekin = 15.4150561563309 | erot = 12.3116409770538 | epot = -133.588854787054 | etot = -105.862157653669 +284000 ekin = 15.1964277060974 | erot = 13.3914179429752 | epot = -133.806054668234 | etot = -105.218209019162 +285000 ekin = 15.2489124117006 | erot = 16.4856490647835 | epot = -134.22065384738 | etot = -102.486092370896 +286000 ekin = 15.550747369737 | erot = 18.8796113679636 | epot = -134.69002569583 | etot = -100.259666958129 +287000 ekin = 14.8603292913743 | erot = 18.8135765008557 | epot = -134.998990769646 | etot = -101.325084977416 +288000 ekin = 14.9073867488869 | erot = 20.8515827516646 | epot = -135.209097506634 | etot = -99.4501280060825 +289000 ekin = 14.580042804101 | erot = 19.9269408519653 | epot = -135.262547507993 | etot = -100.755563851926 +290000 ekin = 14.2667577225128 | erot = 18.5576074022871 | epot = -135.14384414274 | etot = -102.31947901794 +291000 ekin = 14.4608493520139 | erot = 17.020989166249 | epot = -135.100140508514 | etot = -103.618301990251 +292000 ekin = 14.3512951121633 | erot = 16.4441072192349 | epot = -135.176730339777 | etot = -104.381328008378 +293000 ekin = 14.4343768380636 | erot = 15.2817002428186 | epot = -135.340148693332 | etot = -105.62407161245 +294000 ekin = 14.7414214511854 | erot = 17.4317969241924 | epot = -135.463496511849 | etot = -103.290278136471 +295000 ekin = 14.8006885026394 | erot = 15.8578506551645 | epot = -135.633228910137 | etot = -104.974689752333 +296000 ekin = 14.9509290304818 | erot = 15.0968130074849 | epot = -135.846814176395 | etot = -105.799072138428 +297000 ekin = 15.3553412489363 | erot = 16.8227270457587 | epot = -135.965779977314 | etot = -103.787711682618 +298000 ekin = 15.7861548470201 | erot = 15.4994205982361 | epot = -135.923798442612 | etot = -104.638222997356 +299000 ekin = 15.3731178851645 | erot = 14.9134030635961 | epot = -135.788540081438 | etot = -105.502019132677 +300000 ekin = 15.1591467758614 | erot = 14.913706960876 | epot = -135.541047558063 | etot = -105.468193821326 +301000 ekin = 15.1397822527051 | erot = 13.8966200648362 | epot = -135.135635625953 | etot = -106.099233308412 +302000 ekin = 15.159623148571 | erot = 14.0664742347814 | epot = -134.731648984919 | etot = -105.505551601567 +303000 ekin = 15.2175218974919 | erot = 13.4462351632379 | epot = -134.411234683939 | etot = -105.747477623209 +304000 ekin = 14.5374568169516 | erot = 11.5234287916082 | epot = -134.106892875677 | etot = -108.046007267117 +305000 ekin = 14.1500393411098 | erot = 11.9173026853239 | epot = -134.047561404168 | etot = -107.980219377735 +306000 ekin = 13.9196264051666 | erot = 11.6457724597909 | epot = -134.132883888331 | etot = -108.567485023374 +307000 ekin = 14.1005702019832 | erot = 12.5077575778325 | epot = -134.434608932883 | etot = -107.826281153068 +308000 ekin = 14.2585019936264 | erot = 15.3958591359035 | epot = -134.946476601929 | etot = -105.2921154724 +309000 ekin = 14.4850692770863 | erot = 14.9402760560304 | epot = -135.555546751183 | etot = -106.130201418066 +310000 ekin = 15.492391653303 | erot = 17.0903447047106 | epot = -136.088841261877 | etot = -103.506104903864 +311000 ekin = 15.3890643243749 | erot = 19.2610528144109 | epot = -136.416623046967 | etot = -101.766505908181 +312000 ekin = 15.2534523734811 | erot = 20.639433925015 | epot = -136.486497272686 | etot = -100.59361097419 +313000 ekin = 15.2642533521526 | erot = 19.4719026755312 | epot = -136.453193514327 | etot = -101.717037486643 +314000 ekin = 15.9088102113763 | erot = 18.1158097744565 | epot = -136.079284445116 | etot = -102.054664459283 +315000 ekin = 16.3317488039196 | erot = 17.8215548717385 | epot = -135.489614657583 | etot = -101.336310981925 +316000 ekin = 16.7127254665424 | erot = 17.0621123809074 | epot = -134.692922956559 | etot = -100.918085109109 +317000 ekin = 17.5082995775713 | erot = 15.454754479648 | epot = -133.709498409164 | etot = -100.746444351945 +318000 ekin = 17.2770894172302 | erot = 15.0009638702678 | epot = -132.809048322747 | etot = -100.530995035249 +319000 ekin = 17.3853813655136 | erot = 14.6635925801312 | epot = -131.945684244476 | etot = -99.8967102988308 +320000 ekin = 18.3081586199625 | erot = 13.8417925858814 | epot = -131.130097913125 | etot = -98.9801467072811 +321000 ekin = 18.7025012020988 | erot = 12.5254510027626 | epot = -130.554557102668 | etot = -99.3266048978071 +322000 ekin = 19.3729234492728 | erot = 14.6496801700427 | epot = -130.267637027781 | etot = -96.2450334084658 +323000 ekin = 19.305884647827 | erot = 15.108631117722 | epot = -130.280223563659 | etot = -95.86570779811 +324000 ekin = 20.1791746601352 | erot = 12.9595357297034 | epot = -130.560819572515 | etot = -97.4221091826763 +325000 ekin = 19.9229721579764 | erot = 12.6937530782134 | epot = -130.854796864401 | etot = -98.2380716282109 +326000 ekin = 20.1494557071319 | erot = 11.2055252329235 | epot = -131.031149467831 | etot = -99.6761685277753 +327000 ekin = 20.1584272008461 | erot = 12.8758025350741 | epot = -131.233681045978 | etot = -98.1994513100582 +328000 ekin = 20.2643855639433 | erot = 14.5928040377303 | epot = -131.292981088156 | etot = -96.435791486482 +329000 ekin = 20.3915092050716 | erot = 13.323391436832 | epot = -131.131824450461 | etot = -97.416923808557 +330000 ekin = 20.2912600284135 | erot = 12.8991717498625 | epot = -130.672767581113 | etot = -97.4823358028366 +331000 ekin = 18.9233901861363 | erot = 12.4977211780143 | epot = -129.925928506111 | etot = -98.5048171419608 +332000 ekin = 17.7836902793254 | erot = 14.8657125217102 | epot = -129.218240818358 | etot = -96.5688380173225 +333000 ekin = 17.2104765267529 | erot = 13.4490686449807 | epot = -128.531401145493 | etot = -97.8718559737597 +334000 ekin = 16.2590845220449 | erot = 13.9850453847657 | epot = -128.188656013223 | etot = -97.9445261064122 +335000 ekin = 15.9740258843418 | erot = 15.2587829777059 | epot = -128.194625469078 | etot = -96.9618166070303 +336000 ekin = 16.0871088550339 | erot = 15.9231026554215 | epot = -128.442662404935 | etot = -96.4324508944797 +337000 ekin = 15.4081060894536 | erot = 18.6510765846712 | epot = -129.029581276312 | etot = -94.9703986021868 +338000 ekin = 14.9084404652835 | erot = 18.5521822060606 | epot = -129.67002053088 | etot = -96.209397859536 +339000 ekin = 14.2887751325506 | erot = 18.3637986948568 | epot = -130.377076219122 | etot = -97.7245023917149 +340000 ekin = 14.8657804006019 | erot = 17.7641504172419 | epot = -131.02063068338 | etot = -98.3906998655363 +341000 ekin = 14.8960466933512 | erot = 17.2892865665249 | epot = -131.496204140598 | etot = -99.3108708807218 +342000 ekin = 15.0156852076313 | erot = 16.8226002620008 | epot = -131.849716442671 | etot = -100.011430973038 +343000 ekin = 14.829880784036 | erot = 16.2291852975375 | epot = -132.272502245046 | etot = -101.213436163473 +344000 ekin = 15.461309073626 | erot = 16.6968933814696 | epot = -132.490462225244 | etot = -100.332259770148 +345000 ekin = 16.4175355377691 | erot = 16.5679997852715 | epot = -132.518100798509 | etot = -99.5325654754687 +346000 ekin = 16.7873544963258 | erot = 13.9089222946379 | epot = -132.494362386097 | etot = -101.798085595133 +347000 ekin = 17.5341944625862 | erot = 14.8988271783669 | epot = -132.643299258145 | etot = -100.210277617192 +348000 ekin = 17.7040765279244 | erot = 16.3501560162002 | epot = -132.679901962864 | etot = -98.6256694187397 +349000 ekin = 18.6732345768778 | erot = 16.6988217905427 | epot = -132.625569643541 | etot = -97.2535132761207 +350000 ekin = 18.4130575315697 | erot = 17.096873206343 | epot = -132.463584372258 | etot = -96.9536536343456 +351000 ekin = 18.4327090823276 | erot = 15.202701456387 | epot = -132.460712631495 | etot = -98.8253020927801 +352000 ekin = 18.5786729672979 | erot = 13.1442948374853 | epot = -132.422025658642 | etot = -100.699057853859 +353000 ekin = 18.3167584321581 | erot = 13.5377327815225 | epot = -132.307592865039 | etot = -100.453101651358 +354000 ekin = 18.1047840391406 | erot = 13.5953436553486 | epot = -132.195846272543 | etot = -100.495718578054 +355000 ekin = 18.1986897792976 | erot = 13.5583564256669 | epot = -132.091108805341 | etot = -100.334062600376 +356000 ekin = 18.3907444230833 | erot = 13.2933159759753 | epot = -132.00073429578 | etot = -100.316673896722 +357000 ekin = 18.228074400546 | erot = 14.265637563401 | epot = -131.856932329748 | etot = -99.3632203658011 +358000 ekin = 18.905942614608 | erot = 16.1142874028293 | epot = -131.849628069353 | etot = -96.8293980519153 +359000 ekin = 18.8676526001794 | erot = 16.6138177795695 | epot = -131.891754625532 | etot = -96.4102842457828 +360000 ekin = 18.7099054939284 | erot = 15.3718802743092 | epot = -131.997021147589 | etot = -97.9152353793512 +361000 ekin = 18.4905666675549 | erot = 17.3995560989326 | epot = -132.031349470221 | etot = -96.1412267037338 +362000 ekin = 18.1855970132715 | erot = 17.942912738158 | epot = -132.011645615621 | etot = -95.8831358641914 +363000 ekin = 18.2338378875984 | erot = 17.7801397977108 | epot = -131.858096991963 | etot = -95.8441193066534 +364000 ekin = 17.7535711043704 | erot = 18.8250835249016 | epot = -131.66069608376 | etot = -95.0820414544875 +365000 ekin = 17.3695156905276 | erot = 17.9883441026839 | epot = -131.364026405965 | etot = -96.006166612754 +366000 ekin = 16.9850573956501 | erot = 16.6067085347191 | epot = -130.892399012665 | etot = -97.3006330822961 +367000 ekin = 15.997392244026 | erot = 14.7885107777799 | epot = -130.541890303735 | etot = -99.7559872819289 +368000 ekin = 15.8563119798033 | erot = 15.0425885910495 | epot = -130.433580819971 | etot = -99.5346802491183 +369000 ekin = 15.3277171500825 | erot = 12.7447003449411 | epot = -130.381445733827 | etot = -102.309028238804 +370000 ekin = 14.7095470896123 | erot = 13.0656296157977 | epot = -130.483012980666 | etot = -102.707836275256 +371000 ekin = 14.0759895035629 | erot = 14.1359591379551 | epot = -130.384112296464 | etot = -102.172163654946 +372000 ekin = 14.0274743219116 | erot = 11.5530950019089 | epot = -130.161328386178 | etot = -104.580759062357 +373000 ekin = 13.2735786074107 | erot = 11.7624698283845 | epot = -129.929770447592 | etot = -104.893722011797 +374000 ekin = 12.5703680081111 | erot = 14.4470952413483 | epot = -129.713420572473 | etot = -102.695957323014 +375000 ekin = 12.5023514450046 | erot = 15.8497938518021 | epot = -129.637706135675 | etot = -101.285560838869 +376000 ekin = 12.0221432627941 | erot = 17.5431672416675 | epot = -129.715548310157 | etot = -100.150237805695 +377000 ekin = 11.7237507704746 | erot = 18.4106449767234 | epot = -129.779086106179 | etot = -99.6446903589815 +378000 ekin = 11.0789972070929 | erot = 17.5195452694909 | epot = -129.895108316626 | etot = -101.296565840043 +379000 ekin = 10.791187345069 | erot = 17.2671980167644 | epot = -129.974216175833 | etot = -101.915830814 +380000 ekin = 10.3303845891398 | erot = 19.7350662610716 | epot = -129.985033641003 | etot = -99.9195827907913 +381000 ekin = 10.6501452347105 | erot = 17.9096333905339 | epot = -130.048148553028 | etot = -101.488369927783 +382000 ekin = 10.8437625928638 | erot = 19.6245357971332 | epot = -130.162960896156 | etot = -99.6946625061586 +383000 ekin = 11.3542531169641 | erot = 19.2079982598655 | epot = -130.251228617436 | etot = -99.6889772406066 +384000 ekin = 11.0272904963054 | erot = 18.6311518814503 | epot = -129.943258464192 | etot = -100.284816086437 +385000 ekin = 11.4771222018941 | erot = 17.1360629774048 | epot = -129.430781333483 | etot = -100.817596154184 +386000 ekin = 12.4376078364946 | erot = 14.6619087078055 | epot = -130.047233050888 | etot = -102.947716506588 +387000 ekin = 12.8153361806634 | erot = 15.3926488614594 | epot = -130.959137626804 | etot = -102.751152584681 +388000 ekin = 13.1378115586545 | erot = 15.8470409404985 | epot = -131.544384429979 | etot = -102.559531930826 +389000 ekin = 13.1350510873651 | erot = 15.808281971926 | epot = -132.065057931578 | etot = -103.121724872287 +390000 ekin = 13.3617719743925 | erot = 16.6918377695317 | epot = -132.580573672771 | etot = -102.526963928847 +391000 ekin = 13.5851369990731 | erot = 15.4004538175445 | epot = -133.044781890658 | etot = -104.059191074041 +392000 ekin = 13.4438982626802 | erot = 14.1857107746609 | epot = -133.309825877743 | etot = -105.680216840402 +393000 ekin = 14.3296801723329 | erot = 13.6901426487985 | epot = -133.547799958499 | etot = -105.527977137368 +394000 ekin = 14.2177717751005 | erot = 12.0786990382449 | epot = -133.641139399124 | etot = -107.344668585779 +395000 ekin = 14.0616425604673 | erot = 12.7471805398942 | epot = -133.908782967968 | etot = -107.099959867607 +396000 ekin = 14.1032172942454 | erot = 14.0283872031366 | epot = -134.074906003737 | etot = -105.943301506355 +397000 ekin = 13.8378437478735 | erot = 14.2359696883988 | epot = -134.163422059715 | etot = -106.089608623443 +398000 ekin = 13.5940545581343 | erot = 14.6507863495143 | epot = -134.074310654568 | etot = -105.82946974692 +399000 ekin = 13.3759242523696 | erot = 13.1356112226362 | epot = -133.887986258004 | etot = -107.376450782998 +400000 ekin = 13.2095793005716 | erot = 12.5790429567952 | epot = -133.576623692892 | etot = -107.788001435525 +401000 ekin = 13.0396921424937 | erot = 12.2222140410468 | epot = -133.239411997493 | etot = -107.977505813952 +402000 ekin = 12.9124676200662 | erot = 12.802771887062 | epot = -132.749760635641 | etot = -107.034521128513 +403000 ekin = 13.6179554188645 | erot = 13.0476775850248 | epot = -132.374859479026 | etot = -105.709226475137 +404000 ekin = 13.9894231701241 | erot = 12.5074913311586 | epot = -132.071111245917 | etot = -105.574196744634 +405000 ekin = 14.5489181812674 | erot = 11.634731946324 | epot = -131.925777405071 | etot = -105.742127277479 +406000 ekin = 14.976727696514 | erot = 10.9961892206581 | epot = -131.890965998628 | etot = -105.918049081456 +407000 ekin = 14.7146600327761 | erot = 11.6658057798981 | epot = -131.87989514807 | etot = -105.499429335395 +408000 ekin = 15.9530558009153 | erot = 13.4701962947535 | epot = -131.991523588142 | etot = -102.568271492473 +409000 ekin = 15.8818880911976 | erot = 14.1597558336122 | epot = -131.939714559954 | etot = -101.898070635144 +410000 ekin = 15.81619586303 | erot = 14.0248035740244 | epot = -131.84757648489 | etot = -102.006577047836 +411000 ekin = 15.9025579383179 | erot = 13.3878786896913 | epot = -131.767259935917 | etot = -102.476823307908 +412000 ekin = 16.2083664349041 | erot = 12.276906139516 | epot = -131.672975695472 | etot = -103.187703121052 +413000 ekin = 17.4022750179687 | erot = 12.5891828631102 | epot = -131.587541886629 | etot = -101.59608400555 +414000 ekin = 17.6851004318575 | erot = 11.9592267254818 | epot = -131.583004895796 | etot = -101.938677738457 +415000 ekin = 17.5336471811434 | erot = 12.8184792185166 | epot = -131.704230153421 | etot = -101.352103753761 +416000 ekin = 17.9668105672965 | erot = 13.7108633385326 | epot = -132.037460565773 | etot = -100.359786659944 +417000 ekin = 17.8399648024649 | erot = 14.2203301850684 | epot = -132.426256244686 | etot = -100.365961257153 +418000 ekin = 17.4373266510266 | erot = 15.5396524051407 | epot = -132.754253958411 | etot = -99.7772749022435 +419000 ekin = 18.0205796450897 | erot = 15.3126889659148 | epot = -133.005735986312 | etot = -99.672467375307 +420000 ekin = 18.5794007469783 | erot = 13.0784072360516 | epot = -133.261233710656 | etot = -101.603425727626 +421000 ekin = 18.4757093355527 | erot = 14.9535208579566 | epot = -133.799291639828 | etot = -100.370061446318 +422000 ekin = 19.2487771494885 | erot = 16.268026050742 | epot = -134.536311090174 | etot = -99.0195078899435 +423000 ekin = 19.710846898957 | erot = 15.0015583081186 | epot = -135.119946009976 | etot = -100.4075408029 +424000 ekin = 20.1011764905376 | erot = 13.9954970565913 | epot = -135.493941644932 | etot = -101.397268097803 +425000 ekin = 20.4927709508711 | erot = 12.7359618472531 | epot = -135.644203458846 | etot = -102.415470660721 +426000 ekin = 20.2344431180808 | erot = 12.4974029807555 | epot = -135.682241584656 | etot = -102.95039548582 +427000 ekin = 20.20892349886 | erot = 12.4896758256051 | epot = -135.651436139498 | etot = -102.952836815033 +428000 ekin = 19.7621890963077 | erot = 12.1541092473208 | epot = -135.687038886783 | etot = -103.770740543154 +429000 ekin = 19.8396272648528 | erot = 13.6427748903784 | epot = -135.721716464191 | etot = -102.23931430896 +430000 ekin = 19.1242728130447 | erot = 13.3933193323844 | epot = -135.663972003042 | etot = -103.146379857613 +431000 ekin = 19.1762831784107 | erot = 12.6020570852289 | epot = -135.522194472845 | etot = -103.743854209205 +432000 ekin = 18.2266115891595 | erot = 12.6834992627955 | epot = -135.36090839296 | etot = -104.450797541005 +433000 ekin = 18.1788501350975 | erot = 12.6590600202183 | epot = -135.284447049825 | etot = -104.446536894509 +434000 ekin = 17.720384648689 | erot = 12.2966448579521 | epot = -135.171510962613 | etot = -105.154481455972 +435000 ekin = 17.5311827306758 | erot = 13.5626215409125 | epot = -135.015208240923 | etot = -103.921403969335 +436000 ekin = 16.4711775181156 | erot = 12.8102827557078 | epot = -134.842179935764 | etot = -105.560719661941 +437000 ekin = 15.4657901044588 | erot = 10.80418591292 | epot = -134.709837955315 | etot = -108.439861937937 +438000 ekin = 15.2386769334434 | erot = 12.0324207051325 | epot = -134.707049527887 | etot = -107.435951889311 +439000 ekin = 15.0935841802307 | erot = 13.0754089066331 | epot = -134.836060039942 | etot = -106.667066953078 +440000 ekin = 14.3360038839268 | erot = 14.291563980863 | epot = -134.988119560412 | etot = -106.360551695622 +441000 ekin = 14.2694626093034 | erot = 13.1679327831247 | epot = -135.087990978588 | etot = -107.65059558616 +442000 ekin = 13.9397245181093 | erot = 13.5878148151393 | epot = -135.27763911375 | etot = -107.750099780502 +443000 ekin = 13.6891873480654 | erot = 12.7391553909139 | epot = -135.564786299035 | etot = -109.136443560056 +444000 ekin = 13.3446443464529 | erot = 13.499236365613 | epot = -135.849809317035 | etot = -109.005928604969 +445000 ekin = 13.6875995140372 | erot = 13.2030900365622 | epot = -136.086843695633 | etot = -109.196154145034 +446000 ekin = 13.7510820507316 | erot = 13.7935955897445 | epot = -136.319424424693 | etot = -108.774746784217 +447000 ekin = 13.9536756645579 | erot = 12.6323777770505 | epot = -136.507693431303 | etot = -109.921639989694 +448000 ekin = 13.827548811272 | erot = 11.285056587657 | epot = -136.608608530592 | etot = -111.496003131663 +449000 ekin = 14.9136066480825 | erot = 12.7726370410636 | epot = -136.711695112838 | etot = -109.025451423692 +450000 ekin = 15.3130329071512 | erot = 12.937348088392 | epot = -136.734120986225 | etot = -108.483739990681 +451000 ekin = 15.301302701309 | erot = 14.8417359986012 | epot = -136.867644105403 | etot = -106.724605405493 +452000 ekin = 15.3991468229934 | erot = 16.1597910131671 | epot = -136.947934830867 | etot = -105.388996994706 +453000 ekin = 15.3544337424077 | erot = 14.4343236069841 | epot = -136.960688535188 | etot = -107.171931185796 +454000 ekin = 15.9488000063485 | erot = 12.9304684614664 | epot = -136.856618010944 | etot = -107.977349543129 +455000 ekin = 15.2922715833283 | erot = 14.486121405257 | epot = -136.770277576782 | etot = -106.991884588196 +456000 ekin = 16.1315234476418 | erot = 14.4187765377405 | epot = -136.76890079148 | etot = -106.218600806097 +457000 ekin = 15.9303613769982 | erot = 13.9233688633883 | epot = -136.927755091366 | etot = -107.07402485098 +458000 ekin = 16.7129528959658 | erot = 12.4702904353342 | epot = -137.053260145678 | etot = -107.870016814378 +459000 ekin = 17.1862391955335 | erot = 12.622579403626 | epot = -137.11674220014 | etot = -107.30792360098 +460000 ekin = 16.7474694887743 | erot = 11.4402733756922 | epot = -137.064789703783 | etot = -108.877046839317 +461000 ekin = 16.3707132234329 | erot = 11.9667807483365 | epot = -136.909114896434 | etot = -108.571620924665 +462000 ekin = 16.057050749257 | erot = 11.071055260652 | epot = -136.760977151544 | etot = -109.632871141635 +463000 ekin = 15.9960445636137 | erot = 10.2608114523641 | epot = -136.645584443945 | etot = -110.388728427967 +464000 ekin = 15.9839199462213 | erot = 10.8607695443336 | epot = -136.533700257303 | etot = -109.689010766748 +465000 ekin = 16.2497389586414 | erot = 10.5313175008318 | epot = -136.422141283632 | etot = -109.641084824158 +466000 ekin = 16.4518159227467 | erot = 8.66003642684213 | epot = -136.240386445842 | etot = -111.128534096253 +467000 ekin = 16.100799974088 | erot = 8.85502090217157 | epot = -135.945676273344 | etot = -110.989855397085 +468000 ekin = 15.1757358310978 | erot = 8.75786767066468 | epot = -135.561277287738 | etot = -111.627673785976 +469000 ekin = 15.3336805141778 | erot = 10.294151576367 | epot = -135.258770009998 | etot = -109.630937919453 +470000 ekin = 15.1416986121053 | erot = 8.28861239898659 | epot = -134.943369066082 | etot = -111.51305805499 +471000 ekin = 15.0808434941798 | erot = 9.35823693722223 | epot = -134.657084844574 | etot = -110.218004413172 +472000 ekin = 14.8199031521034 | erot = 9.75538519900261 | epot = -134.368392289563 | etot = -109.793103938457 +473000 ekin = 14.4399928658261 | erot = 11.1636383462408 | epot = -134.206329135161 | etot = -108.602697923094 +474000 ekin = 14.935676186505 | erot = 12.4931115595082 | epot = -134.145148601937 | etot = -106.716360855924 +475000 ekin = 14.6384685751387 | erot = 11.0850165170751 | epot = -134.221735909125 | etot = -108.498250816911 +476000 ekin = 13.9153709379498 | erot = 12.0827855450883 | epot = -134.469586713931 | etot = -108.471430230893 +477000 ekin = 14.6563896342164 | erot = 12.0460213856471 | epot = -134.829702895449 | etot = -108.127291875586 +478000 ekin = 14.3931715088047 | erot = 14.4906569380074 | epot = -135.139673364882 | etot = -106.25584491807 +479000 ekin = 13.8400742131686 | erot = 13.8710649509623 | epot = -135.382131827147 | etot = -107.670992663016 +480000 ekin = 14.0424905732934 | erot = 14.0689887089952 | epot = -135.588748807054 | etot = -107.477269524765 +481000 ekin = 13.6170227455239 | erot = 13.1439295606646 | epot = -135.69134424373 | etot = -108.930391937541 +482000 ekin = 13.8439473766551 | erot = 14.4045116666526 | epot = -135.770512223603 | etot = -107.522053180295 +483000 ekin = 13.5424118445011 | erot = 15.2738244947149 | epot = -135.761995151043 | etot = -106.945758811827 +484000 ekin = 14.1849101922232 | erot = 15.8666757145785 | epot = -135.575970226919 | etot = -105.524384320117 +485000 ekin = 14.195940956825 | erot = 15.6114816494057 | epot = -135.39877590756 | etot = -105.591353301329 +486000 ekin = 13.9111457593459 | erot = 14.7215876222303 | epot = -135.223040470219 | etot = -106.590307088643 +487000 ekin = 12.9992191510958 | erot = 16.0593366085531 | epot = -135.161251042679 | etot = -106.10269528303 +488000 ekin = 12.6168795173545 | erot = 15.220417466404 | epot = -135.112432961673 | etot = -107.275135977914 +489000 ekin = 13.201759570014 | erot = 15.5867132105965 | epot = -135.074404157315 | etot = -106.285931376705 +490000 ekin = 13.2265885469164 | erot = 13.3100611495396 | epot = -134.568930622594 | etot = -108.032280926138 +491000 ekin = 13.5709245520791 | erot = 11.2379321911317 | epot = -133.759906399328 | etot = -108.951049656117 +492000 ekin = 15.1091749804628 | erot = 11.7194529548775 | epot = -133.655474302235 | etot = -106.826846366895 +493000 ekin = 16.2076959760405 | erot = 12.441837078746 | epot = -134.249886628433 | etot = -105.600353573647 +494000 ekin = 16.6484098740154 | erot = 10.9573285365692 | epot = -134.403715395303 | etot = -106.797976984718 +495000 ekin = 16.5025641778354 | erot = 10.3597875757963 | epot = -134.308352870214 | etot = -107.446001116582 +496000 ekin = 16.9766321377782 | erot = 9.35188747914268 | epot = -134.281373463348 | etot = -107.952853846427 +497000 ekin = 16.078651039206 | erot = 10.3949908356289 | epot = -134.223609434181 | etot = -107.749967559347 +498000 ekin = 15.6772701233096 | erot = 11.8315398449411 | epot = -134.244125085288 | etot = -106.735315117037 +499000 ekin = 15.7882815478804 | erot = 13.6372268111213 | epot = -134.289867732572 | etot = -104.86435937357 +500000 ekin = 15.6419277561492 | erot = 13.3617656571946 | epot = -134.377671866557 | etot = -105.373978453214 +501000 ekin = 15.4257894818581 | erot = 15.21161110053 | epot = -134.484904618377 | etot = -103.847504035988 +502000 ekin = 15.3486659157681 | erot = 15.4855204602635 | epot = -134.581746159061 | etot = -103.747559783029 +503000 ekin = 16.0150000243146 | erot = 15.3699470263174 | epot = -134.643201434117 | etot = -103.258254383485 +504000 ekin = 16.1490322325749 | erot = 15.6846837800625 | epot = -134.388203436914 | etot = -102.554487424276 +505000 ekin = 16.7723260928518 | erot = 14.0444994484244 | epot = -133.964626020725 | etot = -103.147800479449 +506000 ekin = 16.4475237902167 | erot = 13.5971228003138 | epot = -133.629606075219 | etot = -103.584959484689 +507000 ekin = 16.5024238998181 | erot = 12.429540490011 | epot = -133.299502045104 | etot = -104.367537655275 +508000 ekin = 16.3169089606643 | erot = 13.3198009459649 | epot = -133.005026942353 | etot = -103.368317035724 +509000 ekin = 16.6164955497601 | erot = 14.4826644625662 | epot = -132.746126116551 | etot = -101.646966104225 +510000 ekin = 16.1209406991229 | erot = 13.7477413055598 | epot = -132.592852521091 | etot = -102.724170516408 +511000 ekin = 15.6091977614599 | erot = 13.8436628675437 | epot = -132.380877927575 | etot = -102.928017298572 +512000 ekin = 15.6596479673297 | erot = 12.9299515573588 | epot = -132.048855483892 | etot = -103.459255959204 +513000 ekin = 15.6707994531395 | erot = 13.5959910505632 | epot = -131.731147580255 | etot = -102.464357076552 +514000 ekin = 15.6264137878191 | erot = 14.3727983536369 | epot = -131.520236647057 | etot = -101.521024505601 +515000 ekin = 14.4146997050622 | erot = 15.0596594316434 | epot = -131.342225044141 | etot = -101.867865907436 +516000 ekin = 14.9555651275164 | erot = 16.623536869884 | epot = -130.964505322647 | etot = -99.3854033252465 +517000 ekin = 14.8906196334375 | erot = 15.5851664164921 | epot = -130.510208206423 | etot = -100.034422156494 +518000 ekin = 14.3416366159403 | erot = 15.5365067560293 | epot = -130.130994049642 | etot = -100.252850677672 +519000 ekin = 13.7572803913558 | erot = 13.6198602780253 | epot = -129.803290384483 | etot = -102.426149715102 +520000 ekin = 13.5689181041519 | erot = 13.681926699745 | epot = -129.450948259648 | etot = -102.200103455751 +521000 ekin = 13.4082068826809 | erot = 14.1274743169116 | epot = -129.208824571097 | etot = -101.673143371504 +522000 ekin = 14.0315761677748 | erot = 14.1153864915646 | epot = -129.153644705208 | etot = -101.006682045869 +523000 ekin = 14.166597113974 | erot = 12.7207551535532 | epot = -129.405656319294 | etot = -102.518304051766 +524000 ekin = 14.8887229346385 | erot = 13.3588377354723 | epot = -129.865664477682 | etot = -101.618103807571 +525000 ekin = 14.688902281872 | erot = 14.9972172935593 | epot = -130.367047855264 | etot = -100.680928279832 +526000 ekin = 14.8363870564648 | erot = 15.4274874416849 | epot = -130.737233349362 | etot = -100.473358851212 +527000 ekin = 15.2869545670686 | erot = 16.1904831046063 | epot = -131.085990612593 | etot = -99.6085529409177 +528000 ekin = 15.2918013581306 | erot = 16.5067056449313 | epot = -131.451788517536 | etot = -99.6532815144741 +529000 ekin = 14.8678046515922 | erot = 17.291651478174 | epot = -131.723891935077 | etot = -99.5644358053108 +530000 ekin = 15.2573279172882 | erot = 20.5735211144431 | epot = -131.892883532099 | etot = -96.0620345003679 +531000 ekin = 15.6180440994647 | erot = 20.3297963054759 | epot = -132.105039828192 | etot = -96.157199423251 +532000 ekin = 15.7576388597626 | erot = 19.385030015024 | epot = -132.470818857238 | etot = -97.3281499824516 +533000 ekin = 15.8706341627548 | erot = 18.6066906708007 | epot = -132.905264850299 | etot = -98.4279400167437 +534000 ekin = 15.3696535565231 | erot = 20.3101666824023 | epot = -133.506233176794 | etot = -97.8264129378684 +535000 ekin = 15.2002473385359 | erot = 20.7831933548962 | epot = -134.11565174357 | etot = -98.1322110501384 +536000 ekin = 15.1615571330119 | erot = 20.1952257505014 | epot = -134.713251892966 | etot = -99.3564690094531 +537000 ekin = 14.9999277554404 | erot = 20.8390703164538 | epot = -135.462424885782 | etot = -99.6234268138877 +538000 ekin = 15.2115436578884 | erot = 22.3424857038856 | epot = -136.279383530687 | etot = -98.7253541689125 +539000 ekin = 15.386866594686 | erot = 22.69624463026 | epot = -136.979522583157 | etot = -98.8964113582114 +540000 ekin = 14.9545130224662 | erot = 22.6718649747582 | epot = -136.975604226613 | etot = -99.3492262293885 +541000 ekin = 14.7052299608299 | erot = 20.8759766501206 | epot = -136.170699327884 | etot = -100.589492716934 +542000 ekin = 15.4627037134851 | erot = 18.9043634730505 | epot = -136.392086463158 | etot = -102.025019276622 +543000 ekin = 15.7339524861005 | erot = 18.278149011262 | epot = -137.617204947251 | etot = -103.605103449888 +544000 ekin = 16.4706711523584 | erot = 16.4296713716256 | epot = -138.254480342312 | etot = -105.354137818328 +545000 ekin = 16.5610113459295 | erot = 17.2785208493854 | epot = -138.339071018101 | etot = -104.499538822786 +546000 ekin = 16.5789197609368 | erot = 15.1504740634871 | epot = -138.313871915051 | etot = -106.584478090627 +547000 ekin = 16.7878570141239 | erot = 14.7267570932877 | epot = -138.142446983588 | etot = -106.627832876176 +548000 ekin = 16.6455858796663 | erot = 16.6956992651407 | epot = -137.853579013093 | etot = -104.512293868286 +549000 ekin = 16.4197155196691 | erot = 16.1951837028797 | epot = -137.47646138011 | etot = -104.861562157561 +550000 ekin = 16.0121780135926 | erot = 16.5563179618333 | epot = -137.001885168841 | etot = -104.433389193415 +551000 ekin = 15.7084668677551 | erot = 16.9496657427157 | epot = -136.432267850723 | etot = -103.774135240252 +552000 ekin = 15.8326822462472 | erot = 17.1645099805633 | epot = -135.769947950372 | etot = -102.772755723561 +553000 ekin = 15.5762449855294 | erot = 14.9351507169072 | epot = -134.949512056203 | etot = -104.438116353766 +554000 ekin = 15.2061720137279 | erot = 14.6141329679615 | epot = -134.235489211813 | etot = -104.415184230123 +555000 ekin = 14.8324273580499 | erot = 14.4249898884469 | epot = -133.547214238345 | etot = -104.289796991849 +556000 ekin = 14.5316030200092 | erot = 14.6505308104098 | epot = -132.899169936009 | etot = -103.71703610559 +557000 ekin = 14.0459856506802 | erot = 14.0161608645567 | epot = -132.386383041322 | etot = -104.324236526085 +558000 ekin = 13.7020140248454 | erot = 14.782028582676 | epot = -131.910334835384 | etot = -103.426292227863 +559000 ekin = 13.7432172213168 | erot = 14.5379288254006 | epot = -131.411435046497 | etot = -103.130288999779 +560000 ekin = 13.5764218212111 | erot = 13.2381632256738 | epot = -130.994489577413 | etot = -104.179904530529 +561000 ekin = 13.6694726081568 | erot = 12.6384801319582 | epot = -130.581065186663 | etot = -104.273112446548 +562000 ekin = 13.0725079305121 | erot = 14.7244789763498 | epot = -130.498504712296 | etot = -102.701517805434 +563000 ekin = 13.4441169709271 | erot = 14.3755753345078 | epot = -130.583300492981 | etot = -102.763608187546 +564000 ekin = 14.3355089861334 | erot = 13.3790453196086 | epot = -130.804412145375 | etot = -103.089857839633 +565000 ekin = 14.6463307763696 | erot = 13.5486951094224 | epot = -131.204065969761 | etot = -103.009040083968 +566000 ekin = 14.3164808224567 | erot = 13.1814841428168 | epot = -131.597877349356 | etot = -104.099912384082 +567000 ekin = 14.5801374605908 | erot = 12.6017253683148 | epot = -131.986438794862 | etot = -104.804575965956 +568000 ekin = 14.4596416689885 | erot = 13.0421302262916 | epot = -132.231847146029 | etot = -104.730075250749 +569000 ekin = 14.393036553157 | erot = 12.5269341604941 | epot = -132.421675425711 | etot = -105.50170471206 +570000 ekin = 13.7030235038524 | erot = 12.2078817020517 | epot = -132.56865427436 | etot = -106.657749068456 +571000 ekin = 14.1650035664346 | erot = 12.2664973696732 | epot = -132.662283950982 | etot = -106.230783014874 +572000 ekin = 13.80817038309 | erot = 15.4383237311916 | epot = -132.642462945806 | etot = -103.395968831524 +573000 ekin = 13.7312113229557 | erot = 13.7697915123458 | epot = -132.501933226632 | etot = -105.00093039133 +574000 ekin = 13.2327575645112 | erot = 13.9844401957313 | epot = -132.336703603402 | etot = -105.11950584316 +575000 ekin = 13.8802071791623 | erot = 12.7631149758893 | epot = -132.105424543308 | etot = -105.462102388256 +576000 ekin = 14.2841183967677 | erot = 12.8966359591139 | epot = -131.811456667571 | etot = -104.63070231169 +577000 ekin = 13.955392583855 | erot = 11.5459823908892 | epot = -131.541549476664 | etot = -106.04017450192 +578000 ekin = 12.9003719500766 | erot = 11.5907900539213 | epot = -131.283674188775 | etot = -106.792512184777 +579000 ekin = 12.5310866104434 | erot = 11.5216820056368 | epot = -130.98539489617 | etot = -106.932626280089 +580000 ekin = 11.8973995685346 | erot = 11.6553088676291 | epot = -130.646310809283 | etot = -107.093602373119 +581000 ekin = 11.7065186885648 | erot = 11.869388389168 | epot = -130.358427822785 | etot = -106.782520745052 +582000 ekin = 11.0914180718352 | erot = 11.3567488184505 | epot = -130.22758086689 | etot = -107.779413976605 +583000 ekin = 10.2506360999176 | erot = 11.7568857204028 | epot = -130.336040517298 | etot = -108.328518696977 +584000 ekin = 10.1601197978661 | erot = 10.9760836192065 | epot = -130.620163191849 | etot = -109.483959774776 +585000 ekin = 10.4034716853605 | erot = 12.1580330986388 | epot = -131.093630730313 | etot = -108.532125946314 +586000 ekin = 10.3456966546715 | erot = 10.9642773747521 | epot = -131.662529259606 | etot = -110.352555230183 +587000 ekin = 10.1101055033411 | erot = 12.2604221492255 | epot = -132.202061141041 | etot = -109.831533488475 +588000 ekin = 10.8550854785802 | erot = 12.1180835063843 | epot = -132.721338026939 | etot = -109.748169041974 +589000 ekin = 10.4838288102523 | erot = 12.4652186764336 | epot = -133.094533075413 | etot = -110.145485588727 +590000 ekin = 10.2708605727086 | erot = 12.0832199140329 | epot = -133.373241152813 | etot = -111.019160666072 +591000 ekin = 10.5461874611445 | erot = 13.1100448360533 | epot = -133.560319943383 | etot = -109.904087646185 +592000 ekin = 10.3683190472224 | erot = 13.8143658675337 | epot = -133.721970598625 | etot = -109.539285683869 +593000 ekin = 10.3963603270053 | erot = 14.0225276294655 | epot = -133.713364164402 | etot = -109.294476207931 +594000 ekin = 10.3885184551674 | erot = 11.8366624994157 | epot = -133.432214935383 | etot = -111.207033980799 +595000 ekin = 10.8901100347939 | erot = 12.7293674296796 | epot = -133.490144522074 | etot = -109.870667057601 +596000 ekin = 11.2395722555263 | erot = 13.2248327342833 | epot = -133.796673156416 | etot = -109.332268166606 +597000 ekin = 11.0753436447356 | erot = 13.2536125837525 | epot = -133.948486901648 | etot = -109.619530673159 +598000 ekin = 11.3295624496026 | erot = 14.4195031759415 | epot = -133.954880324906 | etot = -108.205814699362 +599000 ekin = 11.331046112778 | erot = 15.4881855975619 | epot = -134.083362573079 | etot = -107.264130862739 +600000 ekin = 11.787907714726 | erot = 16.2359247840996 | epot = -134.420698276021 | etot = -106.396865777195 +601000 ekin = 11.0674547947287 | erot = 17.1991417694205 | epot = -134.739702452331 | etot = -106.473105888182 +602000 ekin = 11.0658520666972 | erot = 17.8370750074243 | epot = -135.079186592698 | etot = -106.176259518577 +603000 ekin = 11.123025232225 | erot = 16.6582984609292 | epot = -135.353147132872 | etot = -107.571823439718 +604000 ekin = 11.0624256310746 | erot = 17.669693596944 | epot = -135.471225799491 | etot = -106.739106571472 +605000 ekin = 11.3655531984221 | erot = 16.8851075345015 | epot = -135.342771432833 | etot = -107.092110699909 +606000 ekin = 11.790361471117 | erot = 14.5486847318163 | epot = -134.887938817663 | etot = -108.54889261473 +607000 ekin = 11.9947476941859 | erot = 14.6413174773056 | epot = -134.171826699456 | etot = -107.535761527964 +608000 ekin = 12.6872570248572 | erot = 13.7892560118068 | epot = -133.234735764685 | etot = -106.758222728021 +609000 ekin = 12.2978389537806 | erot = 12.6216102709477 | epot = -132.338952096986 | etot = -107.419502872258 +610000 ekin = 12.9319596688048 | erot = 12.8528160105898 | epot = -131.595816421921 | etot = -105.811040742526 +611000 ekin = 13.403950451031 | erot = 14.5703491939065 | epot = -131.024347032422 | etot = -103.050047387485 +612000 ekin = 13.921720677335 | erot = 14.5312432623672 | epot = -130.66128472498 | etot = -102.208320785278 +613000 ekin = 14.8335676341184 | erot = 12.1892650746368 | epot = -130.57911763963 | etot = -103.556284930875 +614000 ekin = 15.6973748522454 | erot = 10.612671055615 | epot = -130.733946081241 | etot = -104.423900173381 +615000 ekin = 16.5193269330944 | erot = 10.4111060862413 | epot = -131.257652843502 | etot = -104.327219824166 +616000 ekin = 17.4182254801146 | erot = 10.6241298247176 | epot = -131.879015462748 | etot = -103.836660157916 +617000 ekin = 18.8060108860562 | erot = 10.6269464192339 | epot = -132.516170710368 | etot = -103.083213405078 +618000 ekin = 19.7521663009964 | erot = 11.7065011338251 | epot = -133.037629576903 | etot = -101.578962142082 +619000 ekin = 20.7319417879726 | erot = 10.5260631750347 | epot = -133.415676264291 | etot = -102.157671301284 +620000 ekin = 20.806112241773 | erot = 11.2973621819735 | epot = -133.777756947299 | etot = -101.674282523553 +621000 ekin = 21.5639010876462 | erot = 11.8815197873692 | epot = -134.077776891501 | etot = -100.632356016486 +622000 ekin = 21.3689926748465 | erot = 10.4000956440602 | epot = -134.021288449876 | etot = -102.25220013097 +623000 ekin = 21.6413407887715 | erot = 10.2158203320462 | epot = -133.796628671815 | etot = -101.939467550998 +624000 ekin = 21.8076351837845 | erot = 10.1265152484649 | epot = -133.459085422801 | etot = -101.524934990551 +625000 ekin = 21.5096831710928 | erot = 9.17825774554449 | epot = -133.038125310673 | etot = -102.350184394036 +626000 ekin = 21.0176216446481 | erot = 8.97744992051248 | epot = -132.607623817873 | etot = -102.612552252713 +627000 ekin = 20.8788365359662 | erot = 9.87058291961609 | epot = -132.164577569461 | etot = -101.415158113879 +628000 ekin = 20.2034168939666 | erot = 10.4444442872214 | epot = -131.678338536356 | etot = -101.030477355168 +629000 ekin = 19.3064563629411 | erot = 10.2499650498306 | epot = -131.144652768321 | etot = -101.58823135555 +630000 ekin = 19.0283822665889 | erot = 11.4607176277001 | epot = -130.715631612411 | etot = -100.226531718122 +631000 ekin = 18.853928236171 | erot = 11.6825333882764 | epot = -130.198991821501 | etot = -99.6625301970532 +632000 ekin = 18.7638574657448 | erot = 11.7839211128261 | epot = -129.872523807162 | etot = -99.3247452285915 +633000 ekin = 19.1642923397429 | erot = 11.9682159332104 | epot = -129.641992518844 | etot = -98.5094842458908 +634000 ekin = 19.011902271626 | erot = 11.9959688493353 | epot = -129.402075848754 | etot = -98.3942047277926 +635000 ekin = 18.4542360070819 | erot = 10.3492575604963 | epot = -129.096467560285 | etot = -100.292973992707 +636000 ekin = 17.4532790638245 | erot = 11.0635840815128 | epot = -128.911926960293 | etot = -100.395063814956 +637000 ekin = 17.3697707632952 | erot = 11.8426124617262 | epot = -128.885602395439 | etot = -99.6732191704177 +638000 ekin = 17.8124685503002 | erot = 15.0406823494439 | epot = -128.862699862875 | etot = -96.0095489631308 +639000 ekin = 16.8245330169191 | erot = 15.3819182323387 | epot = -128.707243154464 | etot = -96.5007919052067 +640000 ekin = 17.1487785956868 | erot = 16.1921496722363 | epot = -128.479723988268 | etot = -95.1387957203447 +641000 ekin = 17.632304741787 | erot = 14.5156274009652 | epot = -128.247653925063 | etot = -96.0997217823104 +642000 ekin = 17.6377005136293 | erot = 14.8918647023334 | epot = -127.7222158562 | etot = -95.1926506402372 +643000 ekin = 17.5995374741385 | erot = 13.0483903667298 | epot = -127.475347763399 | etot = -96.8274199225309 +644000 ekin = 17.2764214454808 | erot = 13.4322078016665 | epot = -127.50241310641 | etot = -96.7937838592628 +645000 ekin = 17.6329098614701 | erot = 14.8201317624595 | epot = -127.370024239851 | etot = -94.9169826159211 +646000 ekin = 17.3427098437108 | erot = 13.7780394339763 | epot = -127.073196149197 | etot = -95.9524468715101 +647000 ekin = 17.3595786850669 | erot = 13.9873874432287 | epot = -126.772558544259 | etot = -95.4255924159632 +648000 ekin = 17.0611431890051 | erot = 13.0626442863658 | epot = -126.584048857572 | etot = -96.4602613822013 +649000 ekin = 16.7266328806953 | erot = 11.9283675008885 | epot = -126.556686003538 | etot = -97.9016856219541 +650000 ekin = 16.6456727674167 | erot = 12.2570663207293 | epot = -126.548172209526 | etot = -97.6454331213801 +651000 ekin = 16.9002856731565 | erot = 13.3933098195866 | epot = -126.720400236418 | etot = -96.4268047436752 +652000 ekin = 16.7932763933177 | erot = 14.7033800305508 | epot = -127.049483045287 | etot = -95.5528266214182 +653000 ekin = 17.7647934818536 | erot = 13.8375007670746 | epot = -127.392270209636 | etot = -95.789975960708 +654000 ekin = 17.209316171397 | erot = 14.2007953575714 | epot = -127.56913405221 | etot = -96.159022523242 +655000 ekin = 17.6084053546657 | erot = 13.9941896781433 | epot = -127.645735987679 | etot = -96.0431409548704 +656000 ekin = 17.2654955511365 | erot = 14.2668455216441 | epot = -127.748066013247 | etot = -96.2157249404664 +657000 ekin = 16.5710486898344 | erot = 14.8882862137457 | epot = -127.842117997841 | etot = -96.3827830942608 +658000 ekin = 16.5743027081066 | erot = 15.6308833553704 | epot = -127.848455858139 | etot = -95.6432697946622 +659000 ekin = 15.8266958160284 | erot = 16.4254782065586 | epot = -127.71822851761 | etot = -95.4660544950226 +660000 ekin = 15.3112771903098 | erot = 15.6235881574271 | epot = -127.557942038109 | etot = -96.6230766903721 +661000 ekin = 15.8077883257459 | erot = 15.6666313122459 | epot = -127.508168696619 | etot = -96.0337490586269 +662000 ekin = 15.3802586792991 | erot = 15.337973703448 | epot = -127.419047017781 | etot = -96.700814635034 +663000 ekin = 14.8214266320984 | erot = 14.2399068140589 | epot = -127.519931099912 | etot = -98.4585976537543 +664000 ekin = 14.9926156053738 | erot = 13.1516722159445 | epot = -127.751223811833 | etot = -99.6069359905142 +665000 ekin = 14.5355886254308 | erot = 14.4330045828586 | epot = -127.860821729608 | etot = -98.8922285213183 +666000 ekin = 13.993202155639 | erot = 15.5478123878428 | epot = -127.957098605449 | etot = -98.4160840619675 +667000 ekin = 13.8245326045681 | erot = 15.3532694542223 | epot = -128.10704925619 | etot = -98.9292471973995 +668000 ekin = 14.0604782799456 | erot = 14.4332737800123 | epot = -128.176648458561 | etot = -99.6828963986028 +669000 ekin = 13.7787536594503 | erot = 13.9395856557243 | epot = -128.348271613639 | etot = -100.629932298465 +670000 ekin = 14.2424674257766 | erot = 14.5981257177606 | epot = -128.431794917609 | etot = -99.5912017740719 +671000 ekin = 14.387062989952 | erot = 15.5143125489868 | epot = -128.778242221573 | etot = -98.876866682634 +672000 ekin = 15.2473568542792 | erot = 15.2152626056923 | epot = -129.394110943278 | etot = -98.931491483307 +673000 ekin = 15.5056041088206 | erot = 17.2342681078165 | epot = -130.048159647237 | etot = -97.3082874305997 +674000 ekin = 16.3082128970751 | erot = 16.8038738415255 | epot = -130.669452416793 | etot = -97.5573656781928 +675000 ekin = 17.3496022950423 | erot = 14.099213708718 | epot = -131.146386881476 | etot = -99.6975708777154 +676000 ekin = 17.4855817054841 | erot = 13.6259419730735 | epot = -131.573074528302 | etot = -100.461550849744 +677000 ekin = 17.9773747000129 | erot = 13.2884946897501 | epot = -131.905198606277 | etot = -100.639329216514 +678000 ekin = 18.756104779453 | erot = 11.5097220147452 | epot = -132.009951932527 | etot = -101.744125138329 +679000 ekin = 19.6534720398864 | erot = 12.5636470497439 | epot = -131.955300256185 | etot = -99.738181166555 +680000 ekin = 20.1148588822356 | erot = 11.9869019758845 | epot = -131.765794686934 | etot = -99.6640338288138 +681000 ekin = 20.6125173098223 | erot = 11.3275556925411 | epot = -131.422403214398 | etot = -99.4823302120342 +682000 ekin = 20.1612020041995 | erot = 10.25296966302 | epot = -130.85139674089 | etot = -100.437225073671 +683000 ekin = 20.4206920530109 | erot = 11.0282007623623 | epot = -130.068105322083 | etot = -98.6192125067094 +684000 ekin = 20.05862830642 | erot = 10.6196531732859 | epot = -129.017037414534 | etot = -98.3387559348276 +685000 ekin = 20.0501427662243 | erot = 9.32187952123111 | epot = -127.900190622709 | etot = -98.5281683352532 +686000 ekin = 19.6532740905757 | erot = 8.65222158893636 | epot = -126.80071547898 | etot = -98.4952197994682 +687000 ekin = 19.6071118679399 | erot = 6.25822222115198 | epot = -125.750923597613 | etot = -99.8855895085213 +688000 ekin = 18.6107517889504 | erot = 6.89943216928201 | epot = -124.767749264565 | etot = -99.2575653063329 +689000 ekin = 17.786165697441 | erot = 7.34415317404528 | epot = -123.934925934202 | etot = -98.804607062716 +690000 ekin = 17.2137917120142 | erot = 6.85316361120009 | epot = -123.304074630627 | etot = -99.2371193074124 +691000 ekin = 17.009061300303 | erot = 8.04723455588605 | epot = -122.926862515605 | etot = -97.8705666594159 +692000 ekin = 16.8427529291393 | erot = 9.64210590522718 | epot = -122.715486115409 | etot = -96.2306272810422 +693000 ekin = 16.6030310253516 | erot = 10.4924589289819 | epot = -122.768020487027 | etot = -95.6725305326935 +694000 ekin = 16.3048528654834 | erot = 12.4471190740222 | epot = -123.022286253553 | etot = -94.270314314047 +695000 ekin = 15.339802993942 | erot = 12.8071087066075 | epot = -123.319286176581 | etot = -95.1723744760314 +696000 ekin = 14.9987332166208 | erot = 15.2635629143938 | epot = -123.644497776405 | etot = -93.3822016453903 +697000 ekin = 14.940762697799 | erot = 14.9244275674713 | epot = -123.960109795361 | etot = -94.0949195300911 +698000 ekin = 14.0997549981025 | erot = 15.7381881754958 | epot = -124.107312815591 | etot = -94.2693696419927 +699000 ekin = 13.7943337632395 | erot = 16.0170549498387 | epot = -123.991134657769 | etot = -94.1797459446904 +700000 ekin = 12.8063636607364 | erot = 12.680481544518 | epot = -123.85162587337 | etot = -98.3647806681157 +701000 ekin = 12.8612106473772 | erot = 12.9911896973119 | epot = -123.747249168771 | etot = -97.8948488240819 +702000 ekin = 12.5373972410767 | erot = 12.6276758774894 | epot = -123.640580341737 | etot = -98.4755072231712 +703000 ekin = 12.6072489563843 | erot = 12.5468539742673 | epot = -123.699321244085 | etot = -98.545218313433 +704000 ekin = 12.6734208156719 | erot = 12.5270514569359 | epot = -123.756584691502 | etot = -98.5561124188939 +705000 ekin = 12.8445978291383 | erot = 12.750222980517 | epot = -123.976213049728 | etot = -98.3813922400731 +706000 ekin = 12.8449829535686 | erot = 13.5171315458091 | epot = -124.316370759914 | etot = -97.9542562605358 +707000 ekin = 12.8620546770194 | erot = 15.0519067703314 | epot = -124.917435471422 | etot = -97.0034740240716 +708000 ekin = 12.9796643069234 | erot = 14.8620447269899 | epot = -125.502317311951 | etot = -97.6606082780378 +709000 ekin = 13.4425028573336 | erot = 15.9332647617992 | epot = -126.272781545451 | etot = -96.8970139263186 +710000 ekin = 13.1547552000127 | erot = 17.8834151113392 | epot = -127.033117464091 | etot = -95.9949471527395 +711000 ekin = 13.4874377372487 | erot = 16.0607910461807 | epot = -127.504754023023 | etot = -97.9565252395938 +712000 ekin = 13.7924126544431 | erot = 15.2920613726707 | epot = -127.815103299365 | etot = -98.7306292722512 +713000 ekin = 13.9907440471021 | erot = 15.8322143325442 | epot = -128.080408121937 | etot = -98.2574497422907 +714000 ekin = 14.6731230864015 | erot = 14.6744003398262 | epot = -128.139315876289 | etot = -98.7917924500613 +715000 ekin = 14.9866978807952 | erot = 14.2251786521101 | epot = -127.99112794836 | etot = -98.7792514154548 +716000 ekin = 15.3347364297118 | erot = 15.1475300811861 | epot = -127.845332694351 | etot = -97.3630661834535 +717000 ekin = 15.7619963336696 | erot = 14.1476757849327 | epot = -127.888362278856 | etot = -97.9786901602535 +718000 ekin = 16.0048893455512 | erot = 15.6262184360819 | epot = -128.122619123465 | etot = -96.4915113418323 +719000 ekin = 16.6349193746809 | erot = 15.1484323248786 | epot = -128.272096588204 | etot = -96.4887448886448 +720000 ekin = 16.0143934659125 | erot = 14.5414311757607 | epot = -128.480047240563 | etot = -97.9242225988903 +721000 ekin = 15.8386507266873 | erot = 14.9433149722159 | epot = -128.906317156562 | etot = -98.1243514576583 +722000 ekin = 15.7282032498829 | erot = 15.9023039697213 | epot = -129.341717518457 | etot = -97.7112102988526 +723000 ekin = 15.731880435534 | erot = 17.749192011007 | epot = -129.777579686607 | etot = -96.2965072400656 +724000 ekin = 15.427042918024 | erot = 16.4686399920709 | epot = -130.116589837276 | etot = -98.2209069271809 +725000 ekin = 15.5672329831503 | erot = 16.0722969231333 | epot = -130.474940539864 | etot = -98.8354106335801 +726000 ekin = 16.1328135687716 | erot = 15.7741216094127 | epot = -130.724853139716 | etot = -98.8179179615313 +727000 ekin = 15.6837398672645 | erot = 16.6270161118848 | epot = -130.86237501229 | etot = -98.5516190331405 +728000 ekin = 14.6858065335577 | erot = 17.7598917766687 | epot = -130.772258770392 | etot = -98.3265604601657 +729000 ekin = 14.9842824776698 | erot = 17.3304276406768 | epot = -130.51834477387 | etot = -98.2036346555234 +730000 ekin = 14.9986618380551 | erot = 16.977161143267 | epot = -130.349888473804 | etot = -98.3740654924819 +731000 ekin = 15.072419946482 | erot = 15.5025002987448 | epot = -130.313937515373 | etot = -99.7390172701463 +732000 ekin = 15.0409370451248 | erot = 16.2573442357521 | epot = -130.274919889256 | etot = -98.9766386083787 +733000 ekin = 15.6185311878005 | erot = 15.0146206472834 | epot = -130.180741386029 | etot = -99.5475895509451 +734000 ekin = 15.7749636780031 | erot = 16.2756923502233 | epot = -130.196950898771 | etot = -98.1462948705443 +735000 ekin = 16.044115826757 | erot = 18.3259275272639 | epot = -130.085814501036 | etot = -95.7157711470153 +736000 ekin = 16.2339951070393 | erot = 16.3221994127835 | epot = -130.005795136695 | etot = -97.4496006168719 +737000 ekin = 16.4642106151448 | erot = 15.5915334244816 | epot = -129.968543990814 | etot = -97.9127999511879 +738000 ekin = 17.7474567806986 | erot = 13.3846078157141 | epot = -130.065858513805 | etot = -98.9337939173927 +739000 ekin = 18.2743829557154 | erot = 12.4537693748626 | epot = -130.333016566357 | etot = -99.6048642357788 +740000 ekin = 19.5421159739048 | erot = 13.9198719736109 | epot = -130.741176612734 | etot = -97.279188665218 +741000 ekin = 20.0405631999331 | erot = 13.8151974831221 | epot = -131.114870812315 | etot = -97.2591101292603 +742000 ekin = 20.1818484809558 | erot = 13.397127844109 | epot = -131.504055759369 | etot = -97.9250794343039 +743000 ekin = 20.0007073391441 | erot = 12.6273491140328 | epot = -132.076033929977 | etot = -99.4479774768002 +744000 ekin = 20.6160415767284 | erot = 13.5049314394245 | epot = -132.559227691432 | etot = -98.4382546752792 +745000 ekin = 20.944556948979 | erot = 13.0220816885235 | epot = -132.956762159222 | etot = -98.9901235217199 +746000 ekin = 21.6545317174542 | erot = 13.685648829312 | epot = -133.287520475787 | etot = -97.9473399290209 +747000 ekin = 21.8754679889551 | erot = 13.1649764213831 | epot = -133.499334676271 | etot = -98.4588902659332 +748000 ekin = 20.9798296230572 | erot = 14.3677983877726 | epot = -133.697635079704 | etot = -98.3500070688744 +749000 ekin = 21.2941195504557 | erot = 12.2988241905264 | epot = -133.964567395955 | etot = -100.371623654973 +750000 ekin = 20.8791041785629 | erot = 12.653626434287 | epot = -134.294471152444 | etot = -100.761740539594 +751000 ekin = 21.0339776589627 | erot = 12.9333552750725 | epot = -134.603899040048 | etot = -100.636566106013 +752000 ekin = 21.0774807924274 | erot = 12.7418232022087 | epot = -134.857220864973 | etot = -101.037916870337 +753000 ekin = 21.1546021542847 | erot = 11.3522599642878 | epot = -135.227146596956 | etot = -102.720284478383 +754000 ekin = 20.5989298905737 | erot = 11.1611855235251 | epot = -135.609613516534 | etot = -103.849498102435 +755000 ekin = 20.3529899217498 | erot = 10.721023454402 | epot = -135.85498251637 | etot = -104.780969140219 +756000 ekin = 19.9366508667302 | erot = 11.8706717129902 | epot = -135.957321057682 | etot = -104.149998477962 +757000 ekin = 19.4492537888836 | erot = 13.3040371984666 | epot = -136.055534015096 | etot = -103.302243027746 +758000 ekin = 18.870441602617 | erot = 13.940907005559 | epot = -135.932113520107 | etot = -103.120764911931 +759000 ekin = 18.4381079682431 | erot = 17.3593158119301 | epot = -135.430914119115 | etot = -99.6334903389415 +760000 ekin = 18.6535478425871 | erot = 16.3778024131385 | epot = -134.384013538437 | etot = -99.3526632827115 +761000 ekin = 18.0084310402216 | erot = 15.1920476092574 | epot = -132.912547865729 | etot = -99.7120692162498 +762000 ekin = 16.6250024488483 | erot = 14.6931539795508 | epot = -131.231500252283 | etot = -99.9133438238835 +763000 ekin = 15.9176228846105 | erot = 14.1239676637626 | epot = -129.548148653073 | etot = -99.5065581046994 +764000 ekin = 14.6501966418504 | erot = 13.2622214975588 | epot = -127.8921214723 | etot = -99.9797033328911 +765000 ekin = 13.9564269642774 | erot = 13.0613675990511 | epot = -126.543459959695 | etot = -99.525665396366 +766000 ekin = 13.6966651105155 | erot = 13.7626226983998 | epot = -125.41601449072 | etot = -97.9567266818045 +767000 ekin = 13.0978987393861 | erot = 12.1472706916983 | epot = -124.506389593956 | etot = -99.2612201628716 +768000 ekin = 12.4142543061902 | erot = 13.4245758119772 | epot = -123.786612364054 | etot = -97.9477822458871 +769000 ekin = 12.289582250433 | erot = 14.4568180345425 | epot = -123.42169845901 | etot = -96.6752981740347 +770000 ekin = 11.9859942037679 | erot = 14.6546247707137 | epot = -123.397779734471 | etot = -96.7571607599892 +771000 ekin = 11.8475710151106 | erot = 14.8012891749296 | epot = -123.869190330419 | etot = -97.220330140379 +772000 ekin = 11.7359793659099 | erot = 16.5883752490396 | epot = -124.768006930615 | etot = -96.4436523156657 +773000 ekin = 12.0733307671956 | erot = 16.5674235924411 | epot = -125.8522838928 | etot = -97.2115295331635 +774000 ekin = 12.5912612730351 | erot = 17.7892613421319 | epot = -127.008516926733 | etot = -96.6279943115656 +775000 ekin = 12.7512581989845 | erot = 19.0144480580651 | epot = -128.283580553391 | etot = -96.5178742963414 +776000 ekin = 13.4059786045676 | erot = 18.2473301169866 | epot = -129.393853982732 | etot = -97.7405452611776 +777000 ekin = 13.5315026296802 | erot = 18.1698856467946 | epot = -130.174580869581 | etot = -98.4731925931059 +778000 ekin = 13.6435316916632 | erot = 18.7285223705771 | epot = -130.610133816236 | etot = -98.2380797539954 +779000 ekin = 14.1728401216417 | erot = 19.3726258416256 | epot = -130.752679341931 | etot = -97.2072133786632 +780000 ekin = 14.3824254384742 | erot = 20.2805423869659 | epot = -130.435745396869 | etot = -95.7727775714289 +781000 ekin = 14.0634521502132 | erot = 20.3041404137273 | epot = -129.692899713134 | etot = -95.3253071491932 +782000 ekin = 13.8997273963854 | erot = 19.7159523322204 | epot = -128.633785263159 | etot = -95.0181055345536 +783000 ekin = 14.5805702964738 | erot = 20.1367377346838 | epot = -127.487731977038 | etot = -92.7704239458805 +784000 ekin = 14.7295631629307 | erot = 18.7608866458735 | epot = -126.409989889347 | etot = -92.9195400805428 +785000 ekin = 14.5790289372303 | erot = 17.4212018507806 | epot = -125.571701429834 | etot = -93.5714706418234 +786000 ekin = 14.2141516435897 | erot = 14.6518199402866 | epot = -124.99579338584 | etot = -96.1298218019636 +787000 ekin = 14.7660420282759 | erot = 14.3914140729782 | epot = -123.862400112953 | etot = -94.704944011699 +788000 ekin = 15.7494797111644 | erot = 12.6417731115525 | epot = -123.487492512329 | etot = -95.0962396896122 +789000 ekin = 16.4321389308584 | erot = 13.473476852771 | epot = -125.223738036691 | etot = -95.3181222530615 +790000 ekin = 17.3944355914136 | erot = 14.2126538098132 | epot = -127.385989262941 | etot = -95.7788998617147 +791000 ekin = 17.542338647832 | erot = 14.3976563853015 | epot = -128.733371193597 | etot = -96.7933761604638 +792000 ekin = 17.6101111277555 | erot = 14.9499923510334 | epot = -129.847480085414 | etot = -97.287376606625 +793000 ekin = 17.2581577551513 | erot = 14.1974755752264 | epot = -130.580364142478 | etot = -99.1247308121006 +794000 ekin = 16.7526133614699 | erot = 13.8636403294348 | epot = -130.973813390232 | etot = -100.357559699328 +795000 ekin = 16.152604382294 | erot = 12.334243547554 | epot = -131.129532088002 | etot = -102.642684158154 +796000 ekin = 15.6349941418492 | erot = 12.4142765623166 | epot = -131.056983721197 | etot = -103.007713017031 +797000 ekin = 14.5293002263362 | erot = 11.759988164135 | epot = -130.813311575391 | etot = -104.524023184919 +798000 ekin = 14.1135420442321 | erot = 10.8474101898055 | epot = -130.507414821542 | etot = -105.546462587504 +799000 ekin = 13.7157706752659 | erot = 9.15130327128856 | epot = -130.090152366231 | etot = -107.223078419677 +800000 ekin = 13.466337314599 | erot = 9.16452060462954 | epot = -129.481458557592 | etot = -106.850600638364 +801000 ekin = 12.8490622653902 | erot = 8.41321946082014 | epot = -128.96939259777 | etot = -107.70711087156 +802000 ekin = 13.7835122772835 | erot = 8.99586275439796 | epot = -128.432235679839 | etot = -105.652860648157 +803000 ekin = 14.0432574044119 | erot = 8.39637796858142 | epot = -128.177607032156 | etot = -105.737971659163 +804000 ekin = 13.8804500627769 | erot = 9.39056778995296 | epot = -128.315756136538 | etot = -105.044738283808 +805000 ekin = 15.0895769357648 | erot = 12.097064628012 | epot = -128.936249613784 | etot = -101.749608050007 +806000 ekin = 16.1350689976413 | erot = 13.8359534948363 | epot = -129.911548037637 | etot = -99.9405255451598 +807000 ekin = 16.6487380381467 | erot = 14.4054222723811 | epot = -131.140263119421 | etot = -100.086102808893 +808000 ekin = 16.8039057643138 | erot = 15.758311021031 | epot = -132.506156082331 | etot = -99.9439392969863 +809000 ekin = 17.2617813404718 | erot = 16.0034253999197 | epot = -133.900332428715 | etot = -100.635125688324 +810000 ekin = 17.4397194922013 | erot = 17.7015647323618 | epot = -135.106809970596 | etot = -99.9655257460327 +811000 ekin = 18.5552016569806 | erot = 15.5843807328861 | epot = -135.96875770198 | etot = -101.829175312113 +812000 ekin = 18.452942576441 | erot = 15.477064826739 | epot = -136.446107523642 | etot = -102.516100120462 +813000 ekin = 18.0113066408674 | erot = 16.4026644740323 | epot = -136.670265971773 | etot = -102.256294856873 +814000 ekin = 17.7868542427568 | erot = 17.3205338046621 | epot = -136.743768644101 | etot = -101.636380596682 +815000 ekin = 17.7754863920035 | erot = 18.7339508013952 | epot = -136.659989345585 | etot = -100.150552152186 +816000 ekin = 17.5065493572092 | erot = 17.1968985200238 | epot = -136.400538862054 | etot = -101.697090984821 +817000 ekin = 17.2588765439722 | erot = 15.6021104078125 | epot = -136.167389858462 | etot = -103.306402906677 +818000 ekin = 16.876373306759 | erot = 15.0018605000463 | epot = -135.870042114207 | etot = -103.991808307402 +819000 ekin = 16.1216438713348 | erot = 11.849282533174 | epot = -135.48669525519 | etot = -107.515768850682 +820000 ekin = 16.0944828339213 | erot = 11.8427524808205 | epot = -135.233140928133 | etot = -107.295905613391 +821000 ekin = 15.2472975456955 | erot = 12.9378009309886 | epot = -134.9979253824 | etot = -106.812826905715 +822000 ekin = 15.0752482356614 | erot = 12.7408900780694 | epot = -134.73675818524 | etot = -106.920619871509 +823000 ekin = 14.3163077300462 | erot = 14.6185288827014 | epot = -134.536623471219 | etot = -105.601786858471 +824000 ekin = 13.8825887049532 | erot = 12.1669825326315 | epot = -134.375629636678 | etot = -108.326058399093 +825000 ekin = 13.4148282268949 | erot = 12.0634646733754 | epot = -134.280881024751 | etot = -108.802588124481 +826000 ekin = 13.0078373334353 | erot = 11.1634559575192 | epot = -134.41845725157 | etot = -110.247163960615 +827000 ekin = 12.8902878621291 | erot = 12.4990264061792 | epot = -134.596703509122 | etot = -109.207389240814 +828000 ekin = 11.5646757522929 | erot = 11.7439684813367 | epot = -134.731964075119 | etot = -111.42331984149 +829000 ekin = 11.4309614137037 | erot = 13.7952087113858 | epot = -134.695440471703 | etot = -109.469270346614 +830000 ekin = 11.2235876454851 | erot = 14.6428741287968 | epot = -134.725488974224 | etot = -108.859027199942 +831000 ekin = 11.3182098379071 | erot = 14.8589328583958 | epot = -134.746515470085 | etot = -108.569372773782 +832000 ekin = 11.0441964839711 | erot = 14.7856408247966 | epot = -134.69527750462 | etot = -108.865440195853 +833000 ekin = 10.682877295527 | erot = 15.2548604731414 | epot = -134.718548488044 | etot = -108.780810719376 +834000 ekin = 10.7039002106542 | erot = 14.579139201353 | epot = -134.735534464464 | etot = -109.452495052457 +835000 ekin = 10.754888995261 | erot = 14.0543937892664 | epot = -134.87402565228 | etot = -110.064742867752 +836000 ekin = 10.1202700043138 | erot = 15.3187790957702 | epot = -134.966464909492 | etot = -109.527415809408 +837000 ekin = 9.36234114773746 | erot = 14.4708358739391 | epot = -135.110181941762 | etot = -111.277004920085 +838000 ekin = 8.87163067670835 | erot = 13.3319755420188 | epot = -135.14565322912 | etot = -112.942047010393 +839000 ekin = 8.26265877207255 | erot = 10.7014626128465 | epot = -134.963344229617 | etot = -115.999222844698 +840000 ekin = 8.65274084856224 | erot = 11.6602884297826 | epot = -134.667798245535 | etot = -114.35476896719 +841000 ekin = 9.09288775627553 | erot = 13.2429300960466 | epot = -134.331535715412 | etot = -111.99571786309 +842000 ekin = 8.73215975376481 | erot = 12.5284564004336 | epot = -133.950833272912 | etot = -112.690217118713 +843000 ekin = 8.65124461219831 | erot = 12.9503805345727 | epot = -133.483565630294 | etot = -111.881940483523 +844000 ekin = 8.92016599758121 | erot = 14.1441235679163 | epot = -133.090855503351 | etot = -110.026565937854 +845000 ekin = 9.24238498531286 | erot = 14.160904310189 | epot = -132.693134649357 | etot = -109.289845353855 +846000 ekin = 9.47094397282618 | erot = 13.9264005793038 | epot = -132.141006784401 | etot = -108.743662232271 +847000 ekin = 9.22691639989 | erot = 13.232116465856 | epot = -131.514293754285 | etot = -109.055260888539 +848000 ekin = 9.81639190741643 | erot = 13.4624778225235 | epot = -131.049818949204 | etot = -107.770949219264 +849000 ekin = 9.87499092114145 | erot = 13.4822095987195 | epot = -130.870134339441 | etot = -107.51293381958 +850000 ekin = 9.83564446645358 | erot = 12.6007895189713 | epot = -131.029439664217 | etot = -108.593005678792 +851000 ekin = 10.5153977481081 | erot = 13.1044039605866 | epot = -131.446208931684 | etot = -107.826407222989 +852000 ekin = 10.5652395268177 | erot = 13.6468476218826 | epot = -132.131050112736 | etot = -107.918962964036 +853000 ekin = 11.262037481661 | erot = 14.446483379253 | epot = -132.979088951229 | etot = -107.270568090315 +854000 ekin = 11.4569649466538 | erot = 17.1991085713483 | epot = -134.009370355524 | etot = -105.353296837522 +855000 ekin = 11.445488750865 | erot = 16.5529047086022 | epot = -134.943555963858 | etot = -106.945162504391 +856000 ekin = 11.2646195062545 | erot = 17.558083039108 | epot = -135.668419945928 | etot = -106.845717400566 +857000 ekin = 11.2354695936597 | erot = 16.7487718857675 | epot = -136.143808419399 | etot = -108.159566939972 +858000 ekin = 10.5439313741143 | erot = 18.2042876178967 | epot = -136.307794363773 | etot = -107.559575371762 +859000 ekin = 10.7672246081709 | erot = 17.9429149428159 | epot = -136.236481879082 | etot = -107.526342328095 +860000 ekin = 11.0765038715224 | erot = 15.1462206889691 | epot = -136.047337276816 | etot = -109.824612716324 +861000 ekin = 11.4922571976088 | erot = 14.5695602895126 | epot = -135.790868771919 | etot = -109.729051284798 +862000 ekin = 12.1881568645894 | erot = 15.0206074004975 | epot = -135.424809146931 | etot = -108.216044881844 +863000 ekin = 12.3866842688664 | erot = 13.1123151530289 | epot = -135.015770553593 | etot = -109.516771131698 +864000 ekin = 12.8632139181769 | erot = 13.7451008182927 | epot = -134.614814546035 | etot = -108.006499809565 +865000 ekin = 12.9638528536504 | erot = 13.6732291585873 | epot = -134.295821517661 | etot = -107.658739505423 +866000 ekin = 12.5285835028733 | erot = 14.008283117103 | epot = -133.888276396547 | etot = -107.351409776571 +867000 ekin = 12.8000471911401 | erot = 14.4698446946666 | epot = -133.467248927542 | etot = -106.197357041736 +868000 ekin = 13.1554690969182 | erot = 13.964610280343 | epot = -133.175453685062 | etot = -106.0553743078 +869000 ekin = 13.7120033028546 | erot = 11.8020589066468 | epot = -132.989469614359 | etot = -107.475407404858 +870000 ekin = 13.9391425121738 | erot = 13.0192309663512 | epot = -133.0787492608 | etot = -106.120375782275 +871000 ekin = 13.3534556427411 | erot = 13.3944244233334 | epot = -133.277418395417 | etot = -106.529538329343 +872000 ekin = 13.7050089765843 | erot = 11.495485697045 | epot = -133.445985589622 | etot = -108.245490915993 +873000 ekin = 13.8738540716938 | erot = 12.2832282136725 | epot = -133.643235472027 | etot = -107.486153186661 +874000 ekin = 13.8212081970824 | erot = 12.1151874051868 | epot = -133.808063577332 | etot = -107.871667975063 +875000 ekin = 14.0946798797608 | erot = 11.7035888290353 | epot = -133.895351646674 | etot = -108.097082937878 +876000 ekin = 14.1819210407418 | erot = 10.0686648643882 | epot = -134.058953727432 | etot = -109.808367822302 +877000 ekin = 13.5901545093495 | erot = 10.9480086211963 | epot = -134.241074066514 | etot = -109.702910935968 +878000 ekin = 13.4971281598819 | erot = 11.1672820818965 | epot = -134.290468904476 | etot = -109.626058662697 +879000 ekin = 13.3086598631466 | erot = 12.7622181194315 | epot = -134.337336158552 | etot = -108.266458175974 +880000 ekin = 12.7541898443434 | erot = 13.6844425966541 | epot = -134.456318873947 | etot = -108.017686432949 +881000 ekin = 12.704424051613 | erot = 12.7860717477841 | epot = -134.506208701955 | etot = -109.015712902558 +882000 ekin = 12.38175129326 | erot = 12.5269482810238 | epot = -134.475617168012 | etot = -109.566917593728 +883000 ekin = 12.8005161905499 | erot = 13.7653440439173 | epot = -134.385992892951 | etot = -107.820132658484 +884000 ekin = 12.3652892075703 | erot = 15.5648473454406 | epot = -134.222776727309 | etot = -106.292640174298 +885000 ekin = 12.0619930057671 | erot = 14.1939231875669 | epot = -134.080051417373 | etot = -107.824135224039 +886000 ekin = 12.2054674734484 | erot = 14.8698901321818 | epot = -133.957603716119 | etot = -106.882246110488 +887000 ekin = 12.1829993268256 | erot = 15.6890235183903 | epot = -133.904222766011 | etot = -106.032199920795 +888000 ekin = 11.8698368140704 | erot = 15.4726957926098 | epot = -134.032299812731 | etot = -106.689767206051 +889000 ekin = 11.8558062660389 | erot = 16.6333316988663 | epot = -134.313150343233 | etot = -105.824012378328 +890000 ekin = 11.7074193256418 | erot = 16.4561079507288 | epot = -134.686433124892 | etot = -106.522905848521 +891000 ekin = 11.8227765090214 | erot = 18.718819634335 | epot = -135.196066326519 | etot = -104.654470183162 +892000 ekin = 11.8650323220337 | erot = 19.9226451035174 | epot = -135.556241115282 | etot = -103.76856368973 +893000 ekin = 12.0470317758748 | erot = 19.3855445494598 | epot = -135.891211989264 | etot = -104.458635663929 +894000 ekin = 12.1250598934591 | erot = 19.2499377433869 | epot = -136.174199472749 | etot = -104.799201835903 +895000 ekin = 11.9703268745587 | erot = 18.9604233891347 | epot = -136.240824123016 | etot = -105.310073859322 +896000 ekin = 10.8580427095038 | erot = 16.9854081129452 | epot = -136.159057957534 | etot = -108.315607135085 +897000 ekin = 10.7026227472956 | erot = 17.4906089849623 | epot = -135.932613786588 | etot = -107.73938205433 +898000 ekin = 10.7568818714307 | erot = 19.3984017753267 | epot = -135.457667467377 | etot = -105.30238382062 +899000 ekin = 11.1540453865913 | erot = 20.6151680986397 | epot = -135.047602655699 | etot = -103.278389170468 +900000 ekin = 11.2175608638145 | erot = 19.8715641919662 | epot = -134.736413488125 | etot = -103.647288432344 +901000 ekin = 11.5101373877627 | erot = 17.8933441490503 | epot = -134.479708180581 | etot = -105.076226643768 +902000 ekin = 11.4087293028101 | erot = 20.4577282287692 | epot = -134.293838000833 | etot = -102.427380469254 +903000 ekin = 11.4178722691804 | erot = 17.4756725453983 | epot = -134.016292968863 | etot = -105.122748154284 +904000 ekin = 11.4124991341652 | erot = 16.9249725788514 | epot = -133.687544123328 | etot = -105.350072410311 +905000 ekin = 11.9954511177595 | erot = 14.3970744281279 | epot = -133.425037879226 | etot = -107.032512333339 +906000 ekin = 12.0771681940923 | erot = 14.9878917468925 | epot = -133.185172444762 | etot = -106.120112503778 +907000 ekin = 12.764164755251 | erot = 16.127921504246 | epot = -132.903026797284 | etot = -104.010940537786 +908000 ekin = 13.2416154546869 | erot = 14.0281141132319 | epot = -132.582508485649 | etot = -105.31277891773 +909000 ekin = 12.771252526275 | erot = 13.0977024687493 | epot = -132.229917788064 | etot = -106.36096279304 +910000 ekin = 12.9561361597062 | erot = 13.2736243804977 | epot = -131.821724501839 | etot = -105.591963961635 +911000 ekin = 12.9068816048144 | erot = 13.6485321023552 | epot = -131.407608343572 | etot = -104.852194636402 +912000 ekin = 13.2772456269506 | erot = 14.5242824475044 | epot = -130.977971232473 | etot = -103.176443158018 +913000 ekin = 13.1306998666374 | erot = 14.7149120267765 | epot = -130.52100490856 | etot = -102.675393015147 +914000 ekin = 12.8093566473286 | erot = 13.8806688643145 | epot = -130.224086240756 | etot = -103.534060729113 +915000 ekin = 12.8745710469366 | erot = 12.6676371277359 | epot = -130.008628800888 | etot = -104.466420626215 +916000 ekin = 13.223678815262 | erot = 13.4318130589697 | epot = -129.849039579721 | etot = -103.19354770549 +917000 ekin = 13.3230372229 | erot = 14.0310965196101 | epot = -129.790699621134 | etot = -102.436565878624 +918000 ekin = 12.4265792123797 | erot = 15.6148707504268 | epot = -129.8169124534 | etot = -101.775462490593 +919000 ekin = 12.220974434008 | erot = 14.1518762580801 | epot = -130.092421038386 | etot = -103.719570346298 +920000 ekin = 11.8569854116187 | erot = 12.9944440715349 | epot = -130.372816939904 | etot = -105.52138745675 +921000 ekin = 11.9745758153479 | erot = 13.7045518397409 | epot = -130.579378399795 | etot = -104.900250744706 +922000 ekin = 11.468261093001 | erot = 13.2111290377418 | epot = -130.67355905795 | etot = -105.994168927208 +923000 ekin = 11.2696141785986 | erot = 14.8033836218883 | epot = -130.604779557645 | etot = -104.531781757158 +924000 ekin = 10.9244534653336 | erot = 13.7528204728959 | epot = -130.350543738113 | etot = -105.673269799883 +925000 ekin = 10.748471352004 | erot = 14.9078929219465 | epot = -130.176002568529 | etot = -104.519638294578 +926000 ekin = 11.3564418867195 | erot = 13.6652442920639 | epot = -130.027164773435 | etot = -105.005478594652 +927000 ekin = 10.4765814318482 | erot = 13.503963295669 | epot = -130.028984607566 | etot = -106.048439880048 +928000 ekin = 10.3151612142982 | erot = 13.4727210163475 | epot = -130.188689943777 | etot = -106.400807713131 +929000 ekin = 10.151015523495 | erot = 13.3951209233371 | epot = -130.553489617275 | etot = -107.007353170443 +930000 ekin = 10.6440405527458 | erot = 13.9301361945634 | epot = -131.189687645539 | etot = -106.61551089823 +931000 ekin = 10.595775497238 | erot = 14.6636196854686 | epot = -132.016296679709 | etot = -106.756901497003 +932000 ekin = 10.5626271885369 | erot = 15.4572471481413 | epot = -133.026095879091 | etot = -107.006221542412 +933000 ekin = 10.6490766959895 | erot = 15.3038627591627 | epot = -134.057954665411 | etot = -108.105015210259 +934000 ekin = 11.1937467149855 | erot = 14.5937452805419 | epot = -134.893443999866 | etot = -109.105952004339 +935000 ekin = 11.3488940339692 | erot = 15.4807492324312 | epot = -135.595176425098 | etot = -108.765533158698 +936000 ekin = 11.3744288823135 | erot = 17.1112970346653 | epot = -135.937168990954 | etot = -107.451443073975 +937000 ekin = 11.1657976751234 | erot = 15.7606154645341 | epot = -135.860030492702 | etot = -108.933617353045 +938000 ekin = 11.1829378761665 | erot = 14.4189121235504 | epot = -135.351180399316 | etot = -109.749330399599 +939000 ekin = 10.5851827305985 | erot = 14.3272900546407 | epot = -134.523380642394 | etot = -109.610907857155 +940000 ekin = 10.4903114388466 | erot = 13.3425812668397 | epot = -133.366179589938 | etot = -109.533286884252 +941000 ekin = 9.52063942115619 | erot = 13.5352915653376 | epot = -132.123237965418 | etot = -109.067306978924 +942000 ekin = 8.74706267981836 | erot = 12.4110030144493 | epot = -130.908618290138 | etot = -109.75055259587 +943000 ekin = 8.9549636255604 | erot = 12.473092229632 | epot = -130.058250494687 | etot = -108.630194639494 +944000 ekin = 8.98821699338599 | erot = 12.3873422546726 | epot = -129.470595306546 | etot = -108.095036058487 +945000 ekin = 9.09403438906677 | erot = 13.3614165234565 | epot = -129.289328427114 | etot = -106.833877514591 +946000 ekin = 9.95513668013973 | erot = 13.1181423396425 | epot = -129.364277357447 | etot = -106.290998337665 +947000 ekin = 10.4725815693779 | erot = 14.4861547677326 | epot = -129.471170334547 | etot = -104.512433997437 +948000 ekin = 10.5412885878304 | erot = 13.3820116775197 | epot = -129.651745198669 | etot = -105.728444933319 +949000 ekin = 11.3390682449021 | erot = 12.8346039395199 | epot = -129.853068461769 | etot = -105.679396277347 +950000 ekin = 11.8794959542905 | erot = 13.7224705305763 | epot = -130.324131082403 | etot = -104.722164597536 +951000 ekin = 12.5217035454997 | erot = 13.7824684702848 | epot = -130.875487062828 | etot = -104.571315047044 +952000 ekin = 12.9654307635086 | erot = 16.0387315207576 | epot = -131.40058602524 | etot = -102.396423740973 +953000 ekin = 13.6692114039146 | erot = 16.0850126958549 | epot = -132.148229978679 | etot = -102.39400587891 +954000 ekin = 14.8931307274368 | erot = 15.0103797716773 | epot = -132.83987069331 | etot = -102.936360194196 +955000 ekin = 15.9734871407686 | erot = 17.0379601351532 | epot = -133.552722143682 | etot = -100.541274867761 +956000 ekin = 17.025406676142 | erot = 17.0899757623241 | epot = -134.234131690523 | etot = -100.118749252057 +957000 ekin = 17.540142645343 | erot = 19.3177114307724 | epot = -134.708519326177 | etot = -97.8506652500616 +958000 ekin = 18.4016736399259 | erot = 18.4240376247552 | epot = -134.751779209151 | etot = -97.9260679444695 +959000 ekin = 18.5940884762891 | erot = 18.347307346037 | epot = -134.358100904725 | etot = -97.4167050823986 +960000 ekin = 17.3247294602177 | erot = 17.9629603679272 | epot = -133.460927708724 | etot = -98.1732378805788 +961000 ekin = 17.2306824725633 | erot = 16.7825045081642 | epot = -132.047541059604 | etot = -98.034354078877 +962000 ekin = 16.2087363183156 | erot = 16.0768499749745 | epot = -130.288840410701 | etot = -98.0032541174114 +963000 ekin = 15.5499262105869 | erot = 14.3007373099541 | epot = -128.435374572404 | etot = -98.5847110518625 +964000 ekin = 14.3795154917121 | erot = 12.9245269567082 | epot = -126.598763146099 | etot = -99.2947206976787 +965000 ekin = 13.9616806865964 | erot = 12.1486231334406 | epot = -124.963453525024 | etot = -98.8531497049867 +966000 ekin = 13.0155517382896 | erot = 12.0708514834773 | epot = -123.798553047858 | etot = -98.7121498260912 +967000 ekin = 12.3914707709181 | erot = 12.6226506849405 | epot = -122.905482106119 | etot = -97.8913606502604 +968000 ekin = 11.8072823696662 | erot = 13.4385266736669 | epot = -122.270775658815 | etot = -97.0249666154823 +969000 ekin = 11.9064670191824 | erot = 12.8382084862548 | epot = -122.129056637682 | etot = -97.384381132245 +970000 ekin = 11.9766530746505 | erot = 13.8039016134453 | epot = -122.193888973048 | etot = -96.4133342849519 +971000 ekin = 12.159620075604 | erot = 15.341662000356 | epot = -122.480873285093 | etot = -94.979591209133 +972000 ekin = 12.5956668716873 | erot = 15.9071846222339 | epot = -122.764232934679 | etot = -94.2613814407573 +973000 ekin = 12.7616925472694 | erot = 16.6414713137862 | epot = -122.899748930094 | etot = -93.4965850690388 +974000 ekin = 12.1483639370037 | erot = 17.4786162173978 | epot = -122.866366650609 | etot = -93.2393864962079 +975000 ekin = 11.4260688976502 | erot = 15.2790586824017 | epot = -122.596269183682 | etot = -95.8911416036296 +976000 ekin = 10.9216516769999 | erot = 15.7519482858511 | epot = -122.319486518036 | etot = -95.6458865551851 +977000 ekin = 10.5216621983397 | erot = 16.0123618137797 | epot = -121.88416826783 | etot = -95.3501442557107 +978000 ekin = 10.3472075940097 | erot = 13.5450182182488 | epot = -121.556550278314 | etot = -97.6643244660555 +979000 ekin = 10.803310231626 | erot = 12.1528830044995 | epot = -121.334850754201 | etot = -98.3786575180758 +980000 ekin = 10.6895825619785 | erot = 10.2559339362194 | epot = -121.109151001193 | etot = -100.163634502995 +981000 ekin = 10.9968022195623 | erot = 9.53919152162597 | epot = -121.208373587714 | etot = -100.672379846526 +982000 ekin = 11.5373240954519 | erot = 10.4706043721691 | epot = -121.620091061045 | etot = -99.6121625934238 +983000 ekin = 11.9172748436564 | erot = 11.8485953609637 | epot = -122.126407301373 | etot = -98.3605370967528 +984000 ekin = 13.0889146402121 | erot = 12.4878324404259 | epot = -122.927779363662 | etot = -97.3510322830236 +985000 ekin = 13.7889356146106 | erot = 13.380892004438 | epot = -123.875604227913 | etot = -96.7057766088645 +986000 ekin = 14.6369741755906 | erot = 12.4272204904535 | epot = -124.920620462043 | etot = -97.856425795999 +987000 ekin = 15.2725809361966 | erot = 13.5313107393271 | epot = -125.964544413027 | etot = -97.1606527375033 +988000 ekin = 15.9394864570637 | erot = 13.7633278728772 | epot = -127.059285682591 | etot = -97.3564713526504 +989000 ekin = 16.7034442412101 | erot = 14.8636845615711 | epot = -128.067821490903 | etot = -96.5006926881219 +990000 ekin = 17.3598679987177 | erot = 16.0856163930444 | epot = -128.903898946066 | etot = -95.4584145543041 +991000 ekin = 18.3664301585912 | erot = 18.399967003844 | epot = -129.448926673439 | etot = -92.6825295110034 +992000 ekin = 18.6308602186873 | erot = 18.749563061417 | epot = -129.691537637601 | etot = -92.3111143574964 +993000 ekin = 18.6355049261452 | erot = 18.5256774093057 | epot = -129.643793449999 | etot = -92.4826111145484 +994000 ekin = 18.5321198188331 | erot = 20.2443491138306 | epot = -129.571189129639 | etot = -90.7947201969756 +995000 ekin = 18.3418410607544 | erot = 21.5710227479243 | epot = -129.467040986364 | etot = -89.5541771776855 +996000 ekin = 18.4398021901266 | erot = 19.2378942069908 | epot = -129.422390629411 | etot = -91.7446942322936 +997000 ekin = 18.0450043136384 | erot = 19.2580344833964 | epot = -129.394444796923 | etot = -92.0914059998885 +998000 ekin = 18.2062986210865 | erot = 19.8852445419398 | epot = -129.196206296319 | etot = -91.1046631332925 +999000 ekin = 18.7341404690777 | erot = 19.3234540065288 | epot = -128.842851529638 | etot = -90.7852570540318 +1000000 ekin = 18.6583620145008 | erot = 16.6848586754118 | epot = -128.346967556883 | etot = -93.0037468669704 + 1000000 417.29959 -129.94144 1.5944718 -109.68861 0.062656806 39304000 +Loop time of 34.4889 on 1 procs for 1000000 steps with 16 atoms + +Performance: 42.738 ns/day, 0.562 hours/ns, 28994.847 timesteps/s, 463.918 katom-step/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 | 27.385 | 27.385 | 27.385 | 0.0 | 79.40 +Bond | 0.89821 | 0.89821 | 0.89821 | 0.0 | 2.60 +Neigh | 0.043138 | 0.043138 | 0.043138 | 0.0 | 0.13 +Comm | 0.47566 | 0.47566 | 0.47566 | 0.0 | 1.38 +Output | 0.20876 | 0.20876 | 0.20876 | 0.0 | 0.61 +Modify | 5.0059 | 5.0059 | 5.0059 | 0.0 | 14.51 +Other | | 0.4721 | | | 1.37 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 105 +Ave neighs/atom = 6.5625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:34 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.4 new file mode 100644 index 0000000000..2397997895 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.4 @@ -0,0 +1,1178 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + 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 = 0.013 seconds + +set atom * mass 315.8376 +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 * 11.92337812042065 2.1295 6.409795 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 300 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, 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 = 16.1203242878408 | erot = 16.6982509426318 | epot = -131.137679785989 | etot = -98.3191045555159 +Per MPI rank memory allocation (min/avg/max) = 7.232 | 7.264 | 7.344 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -132.72638 1.5886993 -115.01736 0.034438461 39304000 +1000 ekin = 16.0915734242602 | erot = 18.1131907799999 | epot = -129.960758701937 | etot = -95.7559944976768 +2000 ekin = 16.3445512762835 | erot = 14.8147206882645 | epot = -128.691660333568 | etot = -97.5323883690197 +3000 ekin = 16.1759985834646 | erot = 13.3386627579329 | epot = -127.637971683901 | etot = -98.1233103425036 +4000 ekin = 15.6545057241999 | erot = 13.1236462676588 | epot = -126.77586522849 | etot = -97.9977132366311 +5000 ekin = 15.1758404392585 | erot = 13.0857411237448 | epot = -126.165703238772 | etot = -97.9041216757689 +6000 ekin = 15.1413640531156 | erot = 13.3861657435171 | epot = -125.809598527628 | etot = -97.282068730995 +7000 ekin = 15.1774504947436 | erot = 12.9637778426295 | epot = -125.76113527326 | etot = -97.619906935887 +8000 ekin = 14.5595245432668 | erot = 11.3238063810154 | epot = -125.967991017334 | etot = -100.084660093052 +9000 ekin = 14.8927108369538 | erot = 11.4216264838282 | epot = -126.397480899428 | etot = -100.083143578646 +10000 ekin = 15.5221737145433 | erot = 13.8269758172558 | epot = -126.818238777881 | etot = -97.4690892460816 +11000 ekin = 15.0053200181519 | erot = 15.5093678794875 | epot = -127.17066902637 | etot = -96.655981128731 +12000 ekin = 15.0557850237049 | erot = 14.2278865862305 | epot = -127.611853301489 | etot = -98.3281816915534 +13000 ekin = 15.5007975534887 | erot = 14.1582062863706 | epot = -128.190402950814 | etot = -98.5313991109551 +14000 ekin = 15.9123478432744 | erot = 13.2884863097123 | epot = -128.77065424977 | etot = -99.569820096783 +15000 ekin = 16.1874456366003 | erot = 13.1984958116548 | epot = -129.368116004472 | etot = -99.9821745562173 +16000 ekin = 16.987752968205 | erot = 14.5429430611517 | epot = -129.945650295152 | etot = -98.4149542657954 +17000 ekin = 17.5894073729048 | erot = 14.2448280375259 | epot = -130.400289816865 | etot = -98.5660544064342 +18000 ekin = 17.0413568209226 | erot = 14.1346624808112 | epot = -130.57596518431 | etot = -99.3999458825761 +19000 ekin = 16.5319443382977 | erot = 13.947657144873 | epot = -130.450874378105 | etot = -99.9712728949343 +20000 ekin = 15.4026055300823 | erot = 15.2171572465952 | epot = -130.066075567863 | etot = -99.4463127911858 +21000 ekin = 14.9726687525356 | erot = 14.9897963360516 | epot = -129.561873475372 | etot = -99.599408386785 +22000 ekin = 14.8466725545297 | erot = 15.0786863271903 | epot = -128.948825210294 | etot = -99.0234663285742 +23000 ekin = 14.2532915697464 | erot = 13.1592595555267 | epot = -128.266976221893 | etot = -100.85442509662 +24000 ekin = 14.0658797888538 | erot = 11.3521316996468 | epot = -127.585110784609 | etot = -102.167099296108 +25000 ekin = 13.6024746157443 | erot = 11.742533824335 | epot = -127.070880960057 | etot = -101.725872519978 +26000 ekin = 13.0978066432598 | erot = 13.5826324483342 | epot = -126.769055195787 | etot = -100.088616104193 +27000 ekin = 11.9699125238479 | erot = 13.1150613622135 | epot = -126.7844815598 | etot = -101.699507673739 +28000 ekin = 10.976958959255 | erot = 13.6899050629201 | epot = -126.937013027768 | etot = -102.270149005593 +29000 ekin = 11.0368750062285 | erot = 12.709718724462 | epot = -127.369395793738 | etot = -103.622802063048 +30000 ekin = 10.8238378103432 | erot = 14.1297110441393 | epot = -127.987976670544 | etot = -103.034427816061 +31000 ekin = 11.1817723397155 | erot = 13.7202852392807 | epot = -128.851290355668 | etot = -103.949232776672 +32000 ekin = 11.9975217177556 | erot = 14.2657511631903 | epot = -129.880371605081 | etot = -103.617098724135 +33000 ekin = 12.5203490340081 | erot = 15.8304065565672 | epot = -131.014428299273 | etot = -102.663672708697 +34000 ekin = 12.0696862490131 | erot = 16.9564094479006 | epot = -132.324011685246 | etot = -103.297915988333 +35000 ekin = 11.7726407778174 | erot = 17.990672971408 | epot = -133.663597856935 | etot = -103.900284107709 +36000 ekin = 11.9959593870982 | erot = 17.3956522997854 | epot = -134.862973450605 | etot = -105.471361763722 +37000 ekin = 12.3526748777694 | erot = 18.2934291366227 | epot = -135.947502079273 | etot = -105.301398064881 +38000 ekin = 12.2423038130269 | erot = 18.1018836744392 | epot = -136.801871054289 | etot = -106.457683566823 +39000 ekin = 12.3301933819594 | erot = 18.4512027729023 | epot = -137.321697704824 | etot = -106.540301549962 +40000 ekin = 11.9214026505523 | erot = 18.155853425263 | epot = -137.484973787963 | etot = -107.407717712147 +41000 ekin = 12.2283801694364 | erot = 16.5594427515912 | epot = -137.235774487483 | etot = -108.447951566455 +42000 ekin = 12.2314632281809 | erot = 17.0024712401299 | epot = -136.723923546115 | etot = -107.489989077804 +43000 ekin = 11.5473242505992 | erot = 18.1570126474715 | epot = -136.048887123393 | etot = -106.344550225323 +44000 ekin = 11.0056443389832 | erot = 17.5202845883571 | epot = -135.346714231662 | etot = -106.820785304322 +45000 ekin = 10.3089452018478 | erot = 15.5453434092819 | epot = -134.738395816973 | etot = -108.884107205843 +46000 ekin = 9.48705433272769 | erot = 15.6671792391693 | epot = -134.176879085244 | etot = -109.022645513347 +47000 ekin = 9.18503548542159 | erot = 15.8180331675045 | epot = -133.624329948875 | etot = -108.621261295949 +48000 ekin = 9.10761376026737 | erot = 15.2682372491717 | epot = -133.032908706349 | etot = -108.65705769691 +49000 ekin = 8.65668957250512 | erot = 13.0944047989688 | epot = -132.550858027152 | etot = -110.799763655678 +50000 ekin = 8.1737259790025 | erot = 14.1949347253049 | epot = -132.2185709826 | etot = -109.849910278292 +51000 ekin = 8.21916407653718 | erot = 15.2388404404011 | epot = -131.883447609852 | etot = -108.425443092913 +52000 ekin = 8.1845083787042 | erot = 15.788134210059 | epot = -131.669258926228 | etot = -107.696616337465 +53000 ekin = 8.65161111403999 | erot = 17.068486763557 | epot = -131.618869332305 | etot = -105.898771454708 +54000 ekin = 8.90576877224079 | erot = 18.0582236265828 | epot = -131.689941436948 | etot = -104.725949038125 +55000 ekin = 9.24202585479757 | erot = 14.9731119730928 | epot = -131.819084800161 | etot = -107.603946972271 +56000 ekin = 8.88882310600324 | erot = 15.1891758585241 | epot = -131.975081416319 | etot = -107.897082451792 +57000 ekin = 8.94491042496245 | erot = 14.4108327591405 | epot = -132.246801477382 | etot = -108.891058293279 +58000 ekin = 9.57648602676765 | erot = 13.3529125589093 | epot = -132.56882440802 | etot = -109.639425822343 +59000 ekin = 10.3109680181628 | erot = 13.8677646293818 | epot = -132.891622299369 | etot = -108.712889651825 +60000 ekin = 10.0897668833558 | erot = 14.3091845020349 | epot = -133.20939158103 | etot = -108.810440195639 +61000 ekin = 10.290789659164 | erot = 12.5797002428319 | epot = -133.446868280818 | etot = -110.576378378822 +62000 ekin = 10.7068064774009 | erot = 13.2073275266195 | epot = -133.677681123353 | etot = -109.763547119333 +63000 ekin = 10.5676870641081 | erot = 13.735975736358 | epot = -133.826597743211 | etot = -109.522934942745 +64000 ekin = 11.0603266771933 | erot = 13.7863043276276 | epot = -133.950208397973 | etot = -109.103577393152 +65000 ekin = 10.6704349910448 | erot = 11.6124881615164 | epot = -133.950498994477 | etot = -111.667575841916 +66000 ekin = 10.5670030718972 | erot = 10.8876772742217 | epot = -133.847500084089 | etot = -112.39281973797 +67000 ekin = 10.7868181650423 | erot = 11.5085527656524 | epot = -133.790955553073 | etot = -111.495584622378 +68000 ekin = 11.3210825282139 | erot = 12.0516390700809 | epot = -133.788999651569 | etot = -110.416278053274 +69000 ekin = 11.4223846034049 | erot = 11.9043057631203 | epot = -133.879195860376 | etot = -110.552505493851 +70000 ekin = 11.7601725001356 | erot = 11.8946373824682 | epot = -133.974361358016 | etot = -110.319551475413 +71000 ekin = 11.9369565657213 | erot = 12.1587051890993 | epot = -134.06649094326 | etot = -109.970829188439 +72000 ekin = 12.2201356783385 | erot = 13.4203096414169 | epot = -134.148152400829 | etot = -108.507707081074 +73000 ekin = 11.7316097869837 | erot = 15.2661105057596 | epot = -134.197324788334 | etot = -107.199604495591 +74000 ekin = 11.5690454821182 | erot = 13.4185622894577 | epot = -134.084325017159 | etot = -109.096717245583 +75000 ekin = 11.3541437997286 | erot = 12.5773883852486 | epot = -133.907173454644 | etot = -109.975641269667 +76000 ekin = 11.740167238967 | erot = 12.0171543614756 | epot = -133.707208332066 | etot = -109.949886731623 +77000 ekin = 11.5941480714565 | erot = 11.3641007358234 | epot = -133.461741313057 | etot = -110.503492505777 +78000 ekin = 11.7433960085455 | erot = 11.5091759189829 | epot = -133.211758849829 | etot = -109.959186922301 +79000 ekin = 11.6812633246783 | erot = 11.1354353644819 | epot = -132.913438827558 | etot = -110.096740138397 +80000 ekin = 12.4071653100863 | erot = 9.00188979502124 | epot = -132.719598371346 | etot = -111.310543266239 +81000 ekin = 12.6725361317755 | erot = 10.0624404211498 | epot = -132.652952964947 | etot = -109.917976412022 +82000 ekin = 12.5350998837219 | erot = 10.0263772168773 | epot = -132.790356964392 | etot = -110.228879863793 +83000 ekin = 12.7855032943191 | erot = 10.8502686831836 | epot = -132.979108225794 | etot = -109.343336248291 +84000 ekin = 12.7147866504013 | erot = 12.0987110978396 | epot = -133.207699067029 | etot = -108.394201318788 +85000 ekin = 12.4318211562989 | erot = 13.8366282022955 | epot = -133.445467029335 | etot = -107.177017670741 +86000 ekin = 12.9409373725302 | erot = 11.7015118858333 | epot = -133.683038178489 | etot = -109.040588920126 +87000 ekin = 13.354234292103 | erot = 13.3370432943118 | epot = -133.969966837143 | etot = -107.278689250728 +88000 ekin = 13.5612268384264 | erot = 12.836777717707 | epot = -134.226306622826 | etot = -107.828302066693 +89000 ekin = 13.6432048747635 | erot = 12.6826068084665 | epot = -134.529852057328 | etot = -108.204040374098 +90000 ekin = 13.7316673862683 | erot = 13.6890146705956 | epot = -134.865860116451 | etot = -107.445178059587 +91000 ekin = 13.793156118478 | erot = 12.3833233041062 | epot = -135.075133149533 | etot = -108.898653726949 +92000 ekin = 14.149859068654 | erot = 13.335295026605 | epot = -135.149724950008 | etot = -107.664570854749 +93000 ekin = 13.4980981353872 | erot = 15.839915962006 | epot = -135.091526446813 | etot = -105.75351234942 +94000 ekin = 13.5365193696502 | erot = 16.1422521803842 | epot = -134.821112082621 | etot = -105.142340532587 +95000 ekin = 12.8768504224914 | erot = 16.5006661696424 | epot = -134.411357406747 | etot = -105.033840814613 +96000 ekin = 12.7317120655562 | erot = 17.9157627764991 | epot = -133.813467873532 | etot = -103.165993031477 +97000 ekin = 12.3620275480032 | erot = 15.8088677905014 | epot = -133.036335674756 | etot = -104.865440336251 +98000 ekin = 12.6047637501621 | erot = 15.6670590119394 | epot = -132.381652529338 | etot = -104.109829767237 +99000 ekin = 12.772362081575 | erot = 15.8664620748852 | epot = -131.817074700568 | etot = -103.178250544108 +100000 ekin = 12.9540440847007 | erot = 12.4848150466462 | epot = -131.419169306588 | etot = -105.980310175241 +101000 ekin = 12.8094026921687 | erot = 14.2352897206951 | epot = -131.233253678842 | etot = -104.188561265978 +102000 ekin = 12.9075167891449 | erot = 15.7903246648522 | epot = -131.287129201557 | etot = -102.58928774756 +103000 ekin = 12.8268218514855 | erot = 15.2926771721625 | epot = -131.552091540385 | etot = -103.432592516737 +104000 ekin = 12.860831753567 | erot = 15.6609633521036 | epot = -132.011631626406 | etot = -103.489836520735 +105000 ekin = 12.6856584399003 | erot = 15.8393109865105 | epot = -132.442611390941 | etot = -103.91764196453 +106000 ekin = 12.7490296627693 | erot = 16.4923225385789 | epot = -132.819026273508 | etot = -103.57767407216 +107000 ekin = 13.1257231720193 | erot = 15.9047147356431 | epot = -132.9779702812 | etot = -103.947532373538 +108000 ekin = 12.9781624509355 | erot = 16.7386244266203 | epot = -133.008694729617 | etot = -103.291907852061 +109000 ekin = 13.1080842306847 | erot = 17.3246912941556 | epot = -132.846381558103 | etot = -102.413606033263 +110000 ekin = 12.9475997478039 | erot = 16.7850636978276 | epot = -132.497755741303 | etot = -102.765092295671 +111000 ekin = 12.8408247556273 | erot = 14.6321690150569 | epot = -131.894060346807 | etot = -104.421066576123 +112000 ekin = 12.7390861304882 | erot = 15.1117102902424 | epot = -130.984815863023 | etot = -103.134019442292 +113000 ekin = 12.8023139379481 | erot = 14.2324468707309 | epot = -129.882034899179 | etot = -102.8472740905 +114000 ekin = 12.6751738711337 | erot = 13.4254865804269 | epot = -128.756084659542 | etot = -102.655424207982 +115000 ekin = 12.557402062209 | erot = 13.8313460573849 | epot = -127.640176987516 | etot = -101.251428867922 +116000 ekin = 12.2716056143536 | erot = 13.9615225919651 | epot = -126.709200713432 | etot = -100.476072507113 +117000 ekin = 12.2847487950703 | erot = 13.6658123026522 | epot = -125.940464748038 | etot = -99.9899036503155 +118000 ekin = 12.347565234157 | erot = 13.4953928075455 | epot = -125.314722779843 | etot = -99.4717647381409 +119000 ekin = 12.3072829088613 | erot = 11.56019171662 | epot = -125.058806664351 | etot = -101.19133203887 +120000 ekin = 12.6296065527395 | erot = 11.0377809484387 | epot = -125.099637270972 | etot = -101.432249769794 +121000 ekin = 12.9145904443762 | erot = 13.9293169064353 | epot = -125.374907702351 | etot = -98.5310003515397 +122000 ekin = 13.5256452707358 | erot = 14.3717971253563 | epot = -125.827679973218 | etot = -97.9302375771264 +123000 ekin = 13.198802866049 | erot = 13.8107684289809 | epot = -126.275164852546 | etot = -99.2655935575157 +124000 ekin = 13.4518200076391 | erot = 15.4211124799704 | epot = -126.829001981501 | etot = -97.9560694938919 +125000 ekin = 13.6280016089997 | erot = 14.8298658476017 | epot = -127.205034447317 | etot = -98.7471669907156 +126000 ekin = 14.0397253286273 | erot = 16.0000098172294 | epot = -127.428770535868 | etot = -97.3890353900114 +127000 ekin = 13.8129336121093 | erot = 15.8531342695909 | epot = -127.500620517311 | etot = -97.8345526356106 +128000 ekin = 14.5061529689428 | erot = 14.8309580426828 | epot = -127.382851147517 | etot = -98.0457401358917 +129000 ekin = 14.2869042038546 | erot = 12.5620727215151 | epot = -127.305998717116 | etot = -100.457021791747 +130000 ekin = 14.4107502489808 | erot = 10.7964820337384 | epot = -127.311709857223 | etot = -102.104477574504 +131000 ekin = 14.3444673612414 | erot = 10.5888492005681 | epot = -127.326961511477 | etot = -102.393644949667 +132000 ekin = 14.3594541413417 | erot = 10.320464075859 | epot = -127.305521202206 | etot = -102.625602985006 +133000 ekin = 14.1546729294946 | erot = 11.0859672393095 | epot = -127.303615695499 | etot = -102.062975526695 +134000 ekin = 14.0570010332958 | erot = 12.3312282654639 | epot = -127.315060459314 | etot = -100.926831160555 +135000 ekin = 13.8473879798681 | erot = 13.0027980951685 | epot = -127.252918803603 | etot = -100.402732728566 +136000 ekin = 13.4783448344795 | erot = 12.3181728167375 | epot = -127.18263098152 | etot = -101.386113330303 +137000 ekin = 13.3123106942823 | erot = 13.5051604453636 | epot = -127.08518294385 | etot = -100.267711804204 +138000 ekin = 13.4309678557282 | erot = 13.1985799236462 | epot = -127.143176389732 | etot = -100.513628610357 +139000 ekin = 14.0341574099361 | erot = 12.592173678287 | epot = -127.630455692374 | etot = -101.004124604151 +140000 ekin = 13.8065761622945 | erot = 13.5119869120374 | epot = -128.179355103039 | etot = -100.860792028707 +141000 ekin = 13.9214361852354 | erot = 13.3848320157243 | epot = -128.251831418661 | etot = -100.945563217702 +142000 ekin = 13.934909380203 | erot = 11.8831702139305 | epot = -128.331562017751 | etot = -102.513482423617 +143000 ekin = 14.0700905519444 | erot = 10.619272505908 | epot = -128.561461044053 | etot = -103.872097986201 +144000 ekin = 14.3846568066528 | erot = 11.0308870704306 | epot = -128.895057471406 | etot = -103.479513594323 +145000 ekin = 14.9295000268487 | erot = 11.80072002172 | epot = -129.156865883934 | etot = -102.426645835365 +146000 ekin = 15.0588681489582 | erot = 11.6178166529404 | epot = -129.47454946755 | etot = -102.797864665651 +147000 ekin = 15.2106427102622 | erot = 11.0376270042099 | epot = -129.927765438226 | etot = -103.679495723754 +148000 ekin = 15.0876610117964 | erot = 11.9374908285857 | epot = -130.557482212129 | etot = -103.532330371747 +149000 ekin = 14.7490538017439 | erot = 11.9315940063832 | epot = -131.322108511717 | etot = -104.641460703589 +150000 ekin = 15.2657424668262 | erot = 12.1726110910327 | epot = -131.985788180337 | etot = -104.547434622478 +151000 ekin = 14.5781518851264 | erot = 13.9496009411186 | epot = -132.673335698855 | etot = -104.14558287261 +152000 ekin = 14.5777113379811 | erot = 13.4755555746181 | epot = -133.162587051672 | etot = -105.109320139073 +153000 ekin = 14.6773814043059 | erot = 12.9849504561485 | epot = -133.330572771012 | etot = -105.668240910557 +154000 ekin = 14.8598979227303 | erot = 13.0480139509153 | epot = -133.356298154222 | etot = -105.448386280576 +155000 ekin = 14.5658462808371 | erot = 12.7291316324933 | epot = -133.159457277165 | etot = -105.864479363835 +156000 ekin = 14.6072311785003 | erot = 13.4815572745023 | epot = -132.755625124995 | etot = -104.666836671993 +157000 ekin = 14.7186895782839 | erot = 11.514964433911 | epot = -132.443538170593 | etot = -106.209884158398 +158000 ekin = 14.756915811197 | erot = 11.2678012861988 | epot = -132.19840267674 | etot = -106.173685579344 +159000 ekin = 14.5674148933329 | erot = 10.8738418737426 | epot = -131.950323387759 | etot = -106.509066620683 +160000 ekin = 14.0467728438122 | erot = 11.063386097205 | epot = -131.797209529149 | etot = -106.687050588132 +161000 ekin = 14.5555554295251 | erot = 12.8052370294303 | epot = -131.76970435803 | etot = -104.408911899074 +162000 ekin = 14.6977677167711 | erot = 12.2364421421908 | epot = -131.778479435647 | etot = -104.844269576685 +163000 ekin = 14.1196642871595 | erot = 12.9329860305353 | epot = -131.948814514085 | etot = -104.89616419639 +164000 ekin = 13.7898491622463 | erot = 13.0457286661398 | epot = -132.281155651746 | etot = -105.44557782336 +165000 ekin = 14.146767384781 | erot = 15.4611523406016 | epot = -132.760779804613 | etot = -103.15286007923 +166000 ekin = 14.6508841513351 | erot = 17.3890180629077 | epot = -133.236728473221 | etot = -101.196826258978 +167000 ekin = 15.0721587960347 | erot = 17.6227659908065 | epot = -133.680095808284 | etot = -100.985171021443 +168000 ekin = 14.1994828512195 | erot = 15.9037522618147 | epot = -134.055194827403 | etot = -103.951959714369 +169000 ekin = 14.1602341444753 | erot = 18.0296755447982 | epot = -134.449473646656 | etot = -102.259563957382 +170000 ekin = 14.0694306307775 | erot = 19.4725625534463 | epot = -134.692004642621 | etot = -101.150011458397 +171000 ekin = 13.7361512674535 | erot = 18.7505480644722 | epot = -134.786694998901 | etot = -102.299995666975 +172000 ekin = 13.5627257932729 | erot = 18.093237266307 | epot = -134.689962511105 | etot = -103.033999451525 +173000 ekin = 13.6193404079345 | erot = 18.3116904639331 | epot = -134.630527397265 | etot = -102.699496525397 +174000 ekin = 13.8652291607269 | erot = 17.9414686212446 | epot = -134.704751380789 | etot = -102.898053598817 +175000 ekin = 13.6178278396075 | erot = 16.01475083407 | epot = -134.841815041644 | etot = -105.209236367966 +176000 ekin = 14.2818264517968 | erot = 15.7467129433123 | epot = -135.135186152403 | etot = -105.106646757294 +177000 ekin = 13.9605374749723 | erot = 16.9682019434855 | epot = -135.553348493467 | etot = -104.624609075009 +178000 ekin = 14.1719985856751 | erot = 17.9568318814641 | epot = -136.147751073445 | etot = -104.018920606306 +179000 ekin = 14.5848015120145 | erot = 17.0815739296152 | epot = -136.819563786046 | etot = -105.153188344416 +180000 ekin = 14.5317430049169 | erot = 16.515035644651 | epot = -137.453724809158 | etot = -106.40694615959 +181000 ekin = 14.7963541253609 | erot = 15.6683381743307 | epot = -138.009004975563 | etot = -107.544312675871 +182000 ekin = 14.8779441014054 | erot = 14.4395053549216 | epot = -138.44189613322 | etot = -109.124446676893 +183000 ekin = 15.7558270527731 | erot = 12.9184044380285 | epot = -138.693559981229 | etot = -110.019328490427 +184000 ekin = 15.5143742044925 | erot = 13.3181825150061 | epot = -138.800057405125 | etot = -109.967500685627 +185000 ekin = 15.3652686778713 | erot = 14.6676409373754 | epot = -138.908865602223 | etot = -108.875955986977 +186000 ekin = 15.0348400978665 | erot = 15.3231102748848 | epot = -138.945875626631 | etot = -108.58792525388 +187000 ekin = 14.9176766057609 | erot = 16.6599898753524 | epot = -138.88156084498 | etot = -107.303894363866 +188000 ekin = 14.6921621349464 | erot = 18.1602885309884 | epot = -138.60499813301 | etot = -105.752547467075 +189000 ekin = 13.7408076240997 | erot = 16.4479475752207 | epot = -138.155816715908 | etot = -107.967061516588 +190000 ekin = 13.6152992340025 | erot = 17.7725230118411 | epot = -137.628867284981 | etot = -106.241045039138 +191000 ekin = 13.4728687325774 | erot = 18.0823791600731 | epot = -137.091957918931 | etot = -105.53671002628 +192000 ekin = 12.3530399718251 | erot = 19.8393244691615 | epot = -136.481023981569 | etot = -104.288659540582 +193000 ekin = 11.5299273102656 | erot = 19.1824282103537 | epot = -135.946553250796 | etot = -105.234197730177 +194000 ekin = 11.1649895000932 | erot = 18.9423306262241 | epot = -135.561409713864 | etot = -105.454089587546 +195000 ekin = 10.2365038832962 | erot = 16.2974974326929 | epot = -135.016356459364 | etot = -108.482355143375 +196000 ekin = 9.9052405548998 | erot = 15.4114866769535 | epot = -134.379903501341 | etot = -109.063176269488 +197000 ekin = 10.5101662173868 | erot = 13.2519428202659 | epot = -133.773926980255 | etot = -110.011817942602 +198000 ekin = 10.0701100246755 | erot = 12.1224401786724 | epot = -133.192517881119 | etot = -110.999967677771 +199000 ekin = 10.0888815862907 | erot = 14.6060699047979 | epot = -132.831052684003 | etot = -108.136101192915 +200000 ekin = 10.2713328348432 | erot = 14.1677382732657 | epot = -132.499452328271 | etot = -108.060381220162 +201000 ekin = 9.67279836297051 | erot = 17.4741053490013 | epot = -131.99405625743 | etot = -104.847152545458 +202000 ekin = 9.42113475905542 | erot = 15.2416466004391 | epot = -131.442522675496 | etot = -106.779741316001 +203000 ekin = 9.0781733153247 | erot = 15.1373499225716 | epot = -130.854993475045 | etot = -106.639470237149 +204000 ekin = 8.64036139073472 | erot = 17.435031602458 | epot = -130.304718885752 | etot = -104.22932589256 +205000 ekin = 8.66192717162963 | erot = 17.8705703808059 | epot = -129.744393097525 | etot = -103.211895545089 +206000 ekin = 8.18798685710702 | erot = 16.9494530844962 | epot = -129.347297685166 | etot = -104.209857743563 +207000 ekin = 7.88269489811464 | erot = 18.0934252936306 | epot = -128.990899660502 | etot = -103.014779468757 +208000 ekin = 8.12847467633978 | erot = 18.4474275963927 | epot = -128.638908979831 | etot = -102.063006707099 +209000 ekin = 8.26627077414831 | erot = 17.1117207999031 | epot = -128.23848022138 | etot = -102.860488647329 +210000 ekin = 8.57369266047589 | erot = 17.032945225006 | epot = -127.514761594822 | etot = -101.908123709341 +211000 ekin = 8.18082139293309 | erot = 15.8142422862498 | epot = -126.729751967164 | etot = -102.734688287982 +212000 ekin = 9.07705835356712 | erot = 15.9995543237684 | epot = -125.964981789987 | etot = -100.888369112651 +213000 ekin = 9.76583660780628 | erot = 15.8151382659827 | epot = -125.199540834626 | etot = -99.6185659608372 +214000 ekin = 9.73283924990857 | erot = 16.6768685665889 | epot = -124.440549725109 | etot = -98.0308419086116 +215000 ekin = 10.1664065327728 | erot = 16.0847590616496 | epot = -123.79380778278 | etot = -97.5426421883573 +216000 ekin = 10.3574466909358 | erot = 14.6556450781529 | epot = -123.28062097795 | etot = -98.2675292088615 +217000 ekin = 9.99430963257152 | erot = 14.6958322737206 | epot = -123.189352423249 | etot = -98.499210516957 +218000 ekin = 10.1271230685036 | erot = 16.0494811167673 | epot = -123.437228010009 | etot = -97.2606238247383 +219000 ekin = 10.4093264435591 | erot = 17.1225695976585 | epot = -123.698309155169 | etot = -96.1664131139511 +220000 ekin = 10.5602197780445 | erot = 16.2275384087012 | epot = -124.065089165668 | etot = -97.277330978922 +221000 ekin = 10.9045703829906 | erot = 18.0174254671399 | epot = -124.727084208592 | etot = -95.8050883584616 +222000 ekin = 11.040495548172 | erot = 17.5416727186541 | epot = -125.550268118699 | etot = -96.9680998518726 +223000 ekin = 11.1981785017269 | erot = 18.164520187603 | epot = -126.473672051786 | etot = -97.1109733624564 +224000 ekin = 12.3865134633279 | erot = 17.2503270676206 | epot = -127.415472901141 | etot = -97.7786323701921 +225000 ekin = 13.4632742183497 | erot = 16.909295138679 | epot = -128.40622689616 | etot = -98.0336575391309 +226000 ekin = 14.1793039795669 | erot = 16.7746173675137 | epot = -129.250401073249 | etot = -98.2964797261683 +227000 ekin = 14.8975736064985 | erot = 17.3200491535059 | epot = -129.944415508111 | etot = -97.7267927481065 +228000 ekin = 15.2580858632895 | erot = 17.2813783440679 | epot = -130.50979767698 | etot = -97.970333469623 +229000 ekin = 15.2815972995915 | erot = 18.1327345586269 | epot = -130.858522010649 | etot = -97.4441901524304 +230000 ekin = 14.9973822396235 | erot = 17.8215863917617 | epot = -130.974519927144 | etot = -98.1555512957592 +231000 ekin = 15.4944447453545 | erot = 16.2505631688955 | epot = -130.85331196464 | etot = -99.1083040503902 +232000 ekin = 15.5013714729644 | erot = 16.2360267966493 | epot = -130.500978065803 | etot = -98.7635797961897 +233000 ekin = 15.6475288254976 | erot = 15.1355009388718 | epot = -130.001130700983 | etot = -99.2181009366136 +234000 ekin = 14.9928070596118 | erot = 14.4561491773725 | epot = -129.212554811537 | etot = -99.7635985745524 +235000 ekin = 14.1500040050198 | erot = 13.5773795570139 | epot = -128.226927217841 | etot = -100.499543655807 +236000 ekin = 14.4337875956183 | erot = 10.7128375101057 | epot = -127.271678633039 | etot = -102.125053527315 +237000 ekin = 14.5718229916728 | erot = 9.51868813665584 | epot = -126.478805285378 | etot = -102.38829415705 +238000 ekin = 14.5641840406761 | erot = 10.4514244387947 | epot = -125.959186005466 | etot = -100.943577525995 +239000 ekin = 14.7945250169988 | erot = 11.969263456021 | epot = -125.65407099266 | etot = -98.89028251964 +240000 ekin = 14.0676596483411 | erot = 13.0566366120945 | epot = -125.489156131504 | etot = -98.364859871068 +241000 ekin = 14.7580193710404 | erot = 15.6473002667172 | epot = -125.66357027176 | etot = -95.2582506340023 +242000 ekin = 15.0062171423708 | erot = 15.5223047402974 | epot = -126.083825388996 | etot = -95.5553035063272 +243000 ekin = 14.7207315030811 | erot = 18.4914286449845 | epot = -126.572433200165 | etot = -93.3602730520994 +244000 ekin = 15.0653849672011 | erot = 19.6152150630557 | epot = -127.121940701804 | etot = -92.4413406715474 +245000 ekin = 14.5826576895288 | erot = 20.3516097643047 | epot = -127.553594792066 | etot = -92.6193273382324 +246000 ekin = 13.9733910446231 | erot = 19.6995579979128 | epot = -127.855154542609 | etot = -94.182205500073 +247000 ekin = 13.736300165071 | erot = 20.1509121154037 | epot = -127.994211800693 | etot = -94.106999520218 +248000 ekin = 13.4538859747754 | erot = 18.603950634457 | epot = -127.933960738259 | etot = -95.8761241290265 +249000 ekin = 13.297290371713 | erot = 16.5376067949551 | epot = -127.726266783486 | etot = -97.8913696168181 +250000 ekin = 13.0769443442147 | erot = 15.5723980218652 | epot = -127.384478077717 | etot = -98.7351357116367 +251000 ekin = 12.3569665649421 | erot = 14.4296804417377 | epot = -127.05572435213 | etot = -100.26907734545 +252000 ekin = 12.2031777119723 | erot = 12.4241877259964 | epot = -126.724280026054 | etot = -102.096914588085 +253000 ekin = 12.3738435396613 | erot = 14.5862876200654 | epot = -126.430208509831 | etot = -99.4700773501048 +254000 ekin = 12.701123410553 | erot = 11.9848764326328 | epot = -126.255809655633 | etot = -101.569809812447 +255000 ekin = 12.3382365581446 | erot = 12.7694066951398 | epot = -126.233303332426 | etot = -101.125660079142 +256000 ekin = 12.5719056004921 | erot = 11.5455936083012 | epot = -126.375065873605 | etot = -102.257566664812 +257000 ekin = 12.8416394174466 | erot = 10.7766996711506 | epot = -126.680049307901 | etot = -103.061710219303 +258000 ekin = 12.9127876656524 | erot = 10.6100975371551 | epot = -127.056048348568 | etot = -103.533163145761 +259000 ekin = 13.0763581338929 | erot = 12.1546697170536 | epot = -127.528741703229 | etot = -102.297713852282 +260000 ekin = 12.9774755067595 | erot = 11.7128970638702 | epot = -127.854225807735 | etot = -103.163853237105 +261000 ekin = 12.6289865133086 | erot = 11.916003948093 | epot = -128.074160501116 | etot = -103.529170039715 +262000 ekin = 12.7023707694459 | erot = 11.5117802208444 | epot = -128.203484535596 | etot = -103.989333545305 +263000 ekin = 12.6698225025792 | erot = 11.6383988496484 | epot = -128.150951306963 | etot = -103.842729954735 +264000 ekin = 12.7498512344178 | erot = 11.747728649697 | epot = -128.001417548791 | etot = -103.503837664677 +265000 ekin = 12.7016227310984 | erot = 12.8720320892253 | epot = -127.952383302815 | etot = -102.378728482492 +266000 ekin = 12.8942439084782 | erot = 12.8567176427997 | epot = -128.012852928163 | etot = -102.261891376885 +267000 ekin = 13.0340848907472 | erot = 11.6602421677083 | epot = -128.191216268543 | etot = -103.496889210087 +268000 ekin = 13.74589289983 | erot = 11.7671487795819 | epot = -128.563005843981 | etot = -103.049964164569 +269000 ekin = 13.9144500485916 | erot = 12.0904513989345 | epot = -128.873355694132 | etot = -102.868454246606 +270000 ekin = 13.5038302515385 | erot = 13.2027756375057 | epot = -129.228046693482 | etot = -102.521440804438 +271000 ekin = 13.1726853474607 | erot = 14.5028204858769 | epot = -129.509496883975 | etot = -101.833991050637 +272000 ekin = 13.1912017675959 | erot = 13.5128916820094 | epot = -129.700425481901 | etot = -102.996332032296 +273000 ekin = 12.9622515947264 | erot = 12.8466394726389 | epot = -129.921650080588 | etot = -104.112759013222 +274000 ekin = 12.5726481833756 | erot = 13.144678909737 | epot = -130.003176276943 | etot = -104.28584918383 +275000 ekin = 12.2148607636527 | erot = 13.2928615382628 | epot = -129.750232770451 | etot = -104.242510468535 +276000 ekin = 11.5576072728742 | erot = 11.9452733541113 | epot = -129.307440448112 | etot = -105.804559821127 +277000 ekin = 11.0565703290287 | erot = 11.469754008817 | epot = -128.75449578412 | etot = -106.228171446274 +278000 ekin = 10.7140705151042 | erot = 12.8871671766821 | epot = -128.25525823396 | etot = -104.654020542174 +279000 ekin = 10.2324972238429 | erot = 12.7118920306067 | epot = -127.872408298753 | etot = -104.928019044303 +280000 ekin = 9.79931602143696 | erot = 13.8984293718546 | epot = -127.807598666717 | etot = -104.109853273425 +281000 ekin = 9.96767949511765 | erot = 14.9654599630386 | epot = -127.757791381375 | etot = -102.824651923219 +282000 ekin = 9.89651453389989 | erot = 13.5038073340885 | epot = -127.982178238681 | etot = -104.581856370693 +283000 ekin = 9.35876750231768 | erot = 15.0311658542219 | epot = -128.425494240096 | etot = -104.035560883557 +284000 ekin = 8.57796244132644 | erot = 17.1817140478391 | epot = -129.113884013508 | etot = -103.354207524343 +285000 ekin = 9.05859694880589 | erot = 17.9339958923453 | epot = -130.133829218508 | etot = -103.141236377357 +286000 ekin = 9.17556209977891 | erot = 18.2995006002098 | epot = -131.242009857551 | etot = -103.766947157562 +287000 ekin = 9.39155514425713 | erot = 17.9196244698037 | epot = -132.27033351819 | etot = -104.959153904129 +288000 ekin = 9.76851862303189 | erot = 17.6913296641995 | epot = -133.197079996702 | etot = -105.737231709471 +289000 ekin = 10.1309528932397 | erot = 14.7061979034103 | epot = -133.872197861025 | etot = -109.035047064375 +290000 ekin = 10.9195489558526 | erot = 15.1690523778334 | epot = -134.442096043655 | etot = -108.353494709969 +291000 ekin = 11.3604751581556 | erot = 13.153742270531 | epot = -134.942066208005 | etot = -110.427848779318 +292000 ekin = 12.1184001542666 | erot = 12.7399143491585 | epot = -135.347997739513 | etot = -110.489683236088 +293000 ekin = 12.5651917109573 | erot = 13.5564554248973 | epot = -135.657332732208 | etot = -109.535685596353 +294000 ekin = 13.2393207416801 | erot = 11.835377731584 | epot = -135.972747963976 | etot = -110.898049490712 +295000 ekin = 14.0110196704011 | erot = 11.3649738472938 | epot = -136.372700304619 | etot = -110.996706786924 +296000 ekin = 14.7267764120059 | erot = 13.5793475441506 | epot = -136.743277666314 | etot = -108.437153710158 +297000 ekin = 15.2715627348123 | erot = 11.5626347691872 | epot = -137.087873604616 | etot = -110.253676100617 +298000 ekin = 16.0387776845994 | erot = 12.8157712333341 | epot = -137.568618159699 | etot = -108.714069241765 +299000 ekin = 16.587224686565 | erot = 13.5924474386199 | epot = -138.038387602089 | etot = -107.858715476904 +300000 ekin = 16.9700828590548 | erot = 13.2635259234366 | epot = -138.350224271807 | etot = -108.116615489315 +301000 ekin = 17.5403695703678 | erot = 12.344461606446 | epot = -138.564780141525 | etot = -108.679948964711 +302000 ekin = 17.999368780733 | erot = 10.9002774435477 | epot = -138.669984344615 | etot = -109.770338120335 +303000 ekin = 18.5119335743994 | erot = 11.3459589833676 | epot = -138.702590892745 | etot = -108.844698334978 +304000 ekin = 18.9041713193929 | erot = 9.35010741615854 | epot = -138.69532616302 | etot = -110.441047427468 +305000 ekin = 19.4425597436692 | erot = 9.42197838138271 | epot = -138.633141612569 | etot = -109.768603487517 +306000 ekin = 19.6036016605872 | erot = 10.6931976987772 | epot = -138.477912570479 | etot = -108.181113211115 +307000 ekin = 19.3417236015309 | erot = 13.2387828544056 | epot = -138.253199109005 | etot = -105.672692653069 +308000 ekin = 18.6999426944204 | erot = 11.973083632259 | epot = -137.851569596535 | etot = -107.178543269856 +309000 ekin = 18.7265657872805 | erot = 13.0303472217923 | epot = -137.317309351105 | etot = -105.560396342032 +310000 ekin = 17.8195957255941 | erot = 14.0238269204621 | epot = -136.848405156991 | etot = -105.004982510935 +311000 ekin = 17.1255719645332 | erot = 15.2230056343622 | epot = -136.455665695132 | etot = -104.107088096236 +312000 ekin = 17.5406156481837 | erot = 16.4951001106738 | epot = -136.079726861853 | etot = -102.044011102996 +313000 ekin = 17.1670923816363 | erot = 15.0877984771809 | epot = -135.822923328133 | etot = -103.568032469316 +314000 ekin = 16.6423728735091 | erot = 15.2891889046024 | epot = -135.810853367455 | etot = -103.879291589344 +315000 ekin = 16.7627241814776 | erot = 14.6381862323553 | epot = -135.936566495695 | etot = -104.535656081862 +316000 ekin = 16.7205036269676 | erot = 15.3512491017753 | epot = -136.088132270724 | etot = -104.016379541981 +317000 ekin = 17.366695391312 | erot = 15.0403764000411 | epot = -136.090944178317 | etot = -103.683872386964 +318000 ekin = 17.3898541429783 | erot = 14.4562587649093 | epot = -136.029567624113 | etot = -104.183454716225 +319000 ekin = 17.6468368920276 | erot = 13.5657924751129 | epot = -135.837201238631 | etot = -104.62457187149 +320000 ekin = 17.853845424944 | erot = 11.4555633526327 | epot = -135.634795052626 | etot = -106.325386275049 +321000 ekin = 18.4774011194484 | erot = 9.47340321644106 | epot = -135.396484896295 | etot = -107.445680560405 +322000 ekin = 18.5638208747372 | erot = 10.5540356873042 | epot = -135.178405880719 | etot = -106.060549318678 +323000 ekin = 18.3144849132937 | erot = 9.18750574356535 | epot = -135.011277898535 | etot = -107.509287241676 +324000 ekin = 18.2814120547138 | erot = 8.43295922987849 | epot = -134.870516827034 | etot = -108.156145542441 +325000 ekin = 17.6828287811198 | erot = 9.25503886901379 | epot = -134.72004058206 | etot = -107.782172931927 +326000 ekin = 17.5682068543231 | erot = 8.80877184189272 | epot = -134.518753123174 | etot = -108.141774426958 +327000 ekin = 17.563579091233 | erot = 9.26405936905546 | epot = -134.407298439375 | etot = -107.579659979087 +328000 ekin = 17.6947130932733 | erot = 10.1923998064966 | epot = -134.311937694853 | etot = -106.424824795083 +329000 ekin = 17.1881472843045 | erot = 9.42382068529237 | epot = -134.061202456107 | etot = -107.44923448651 +330000 ekin = 16.7033164328865 | erot = 10.5958861015874 | epot = -133.644326190092 | etot = -106.345123655618 +331000 ekin = 16.5614873472988 | erot = 11.0963106255071 | epot = -133.114955864068 | etot = -105.457157891263 +332000 ekin = 15.344800831015 | erot = 10.5204968548347 | epot = -132.655714437217 | etot = -106.790416751368 +333000 ekin = 14.8824601261092 | erot = 11.0665055647672 | epot = -132.381703135978 | etot = -106.432737445102 +334000 ekin = 14.3520097856488 | erot = 11.2693925718679 | epot = -132.234967905192 | etot = -106.613565547675 +335000 ekin = 13.3400126008158 | erot = 11.5365782005848 | epot = -132.005833272039 | etot = -107.129242470638 +336000 ekin = 13.4251377988672 | erot = 12.7016844832713 | epot = -131.693539084324 | etot = -105.566716802185 +337000 ekin = 13.0974476255357 | erot = 10.5699064068532 | epot = -131.267127574954 | etot = -107.599773542565 +338000 ekin = 13.6450169603266 | erot = 11.3468402093231 | epot = -130.910112680268 | etot = -105.918255510618 +339000 ekin = 13.6181925950493 | erot = 12.1076210040202 | epot = -130.557539825855 | etot = -104.831726226786 +340000 ekin = 13.7060735716503 | erot = 12.8412065521541 | epot = -130.462716763992 | etot = -103.915436640188 +341000 ekin = 13.7778063734593 | erot = 13.1174330704424 | epot = -130.531074545887 | etot = -103.635835101985 +342000 ekin = 13.954513538403 | erot = 13.7402525553091 | epot = -130.774043628587 | etot = -103.079277534875 +343000 ekin = 13.6604942473275 | erot = 15.5089663905455 | epot = -131.055721366082 | etot = -101.886260728209 +344000 ekin = 14.2665127121401 | erot = 12.2031321771093 | epot = -131.282570170384 | etot = -104.812925281134 +345000 ekin = 14.982149542259 | erot = 14.1635371069014 | epot = -131.519726557152 | etot = -102.374039907991 +346000 ekin = 14.998876481554 | erot = 13.4617445281837 | epot = -131.723744104871 | etot = -103.263123095133 +347000 ekin = 15.541259245477 | erot = 13.601421487498 | epot = -131.923412477975 | etot = -102.780731745 +348000 ekin = 16.7329536809704 | erot = 15.090740991205 | epot = -132.143772859728 | etot = -100.320078187552 +349000 ekin = 17.3861913016786 | erot = 15.1922827054211 | epot = -132.306356374554 | etot = -99.7278823674542 +350000 ekin = 16.8574823749626 | erot = 18.3600447459492 | epot = -132.445783817605 | etot = -97.2282566966928 +351000 ekin = 16.6164885604699 | erot = 17.7507419907115 | epot = -132.477967998207 | etot = -98.1107374470257 +352000 ekin = 16.3906985693055 | erot = 16.3395128451898 | epot = -132.469143894269 | etot = -99.7389324797738 +353000 ekin = 16.4418561748943 | erot = 15.3428425414812 | epot = -132.543386699625 | etot = -100.758687983249 +354000 ekin = 16.6947592950631 | erot = 15.1610311708645 | epot = -132.725354977831 | etot = -100.869564511904 +355000 ekin = 16.7054244183613 | erot = 15.2739548015032 | epot = -132.888828993417 | etot = -100.909449773552 +356000 ekin = 15.8418260139205 | erot = 15.6343326906158 | epot = -133.092904724418 | etot = -101.616746019881 +357000 ekin = 15.8177678978165 | erot = 15.2776312771737 | epot = -133.349964737571 | etot = -102.254565562581 +358000 ekin = 16.247272467314 | erot = 17.5237438978863 | epot = -133.533290253873 | etot = -99.7622738886724 +359000 ekin = 15.9369501984957 | erot = 16.4723204711401 | epot = -133.373483972013 | etot = -100.964213302377 +360000 ekin = 15.6524039179353 | erot = 16.0917756991532 | epot = -133.088827410712 | etot = -101.344647793623 +361000 ekin = 16.1255813737833 | erot = 14.6043819685595 | epot = -132.682676037011 | etot = -101.952712694669 +362000 ekin = 16.2084060425783 | erot = 15.3061306055287 | epot = -132.004572522378 | etot = -100.490035874271 +363000 ekin = 16.5841147977374 | erot = 13.2870116635265 | epot = -131.206997511749 | etot = -101.335871050485 +364000 ekin = 16.2264175141248 | erot = 13.4839607171259 | epot = -130.301334854897 | etot = -100.590956623646 +365000 ekin = 16.3338338884753 | erot = 11.8882794464809 | epot = -129.439123661589 | etot = -101.217010326633 +366000 ekin = 17.1178313527511 | erot = 10.6429828523485 | epot = -128.636953230029 | etot = -100.876139024929 +367000 ekin = 17.3978780298834 | erot = 10.6214323462969 | epot = -127.896731204461 | etot = -99.8774208282811 +368000 ekin = 18.3422043204519 | erot = 9.4920165520943 | epot = -127.35450483558 | etot = -99.5202839630333 +369000 ekin = 18.4267461523155 | erot = 7.58439614439429 | epot = -126.945478039691 | etot = -100.934335742981 +370000 ekin = 18.2591228784488 | erot = 7.91611442179113 | epot = -126.712837988326 | etot = -100.537600688086 +371000 ekin = 18.2272055256963 | erot = 8.48549388283735 | epot = -126.57487508976 | etot = -99.862175681226 +372000 ekin = 18.0229029350717 | erot = 8.16872677639403 | epot = -126.568133032703 | etot = -100.376503321237 +373000 ekin = 18.0182875091869 | erot = 8.52949424427823 | epot = -126.633731606883 | etot = -100.085949853418 +374000 ekin = 17.5191535636621 | erot = 8.7866303781134 | epot = -126.751870079523 | etot = -100.446086137747 +375000 ekin = 17.5729190729748 | erot = 11.0368009575165 | epot = -127.082054262238 | etot = -98.4723342317464 +376000 ekin = 18.0972024010139 | erot = 12.0869149457635 | epot = -127.446482398761 | etot = -97.2623650519836 +377000 ekin = 17.6238550669767 | erot = 13.7823413485362 | epot = -127.957012085504 | etot = -96.5508156699915 +378000 ekin = 17.1545260492794 | erot = 13.8789438569943 | epot = -128.483574679142 | etot = -97.4501047728679 +379000 ekin = 17.3943043447361 | erot = 15.6128954133663 | epot = -128.994286417227 | etot = -95.9870866591242 +380000 ekin = 16.9345655337106 | erot = 18.1586393022775 | epot = -129.430697636469 | etot = -94.3374928004806 +381000 ekin = 17.8592077966176 | erot = 16.952172224398 | epot = -130.21546363601 | etot = -95.404083614994 +382000 ekin = 17.6738126866299 | erot = 17.8907570066601 | epot = -130.472318203666 | etot = -94.907748510376 +383000 ekin = 17.3598919179248 | erot = 16.8602796085688 | epot = -130.370641785571 | etot = -96.1504702590775 +384000 ekin = 18.2785876510998 | erot = 16.1041146883972 | epot = -130.284480210515 | etot = -95.9017778710178 +385000 ekin = 18.0115952307709 | erot = 16.1845211065083 | epot = -130.175062220429 | etot = -95.9789458831495 +386000 ekin = 18.2027845423779 | erot = 13.5505429677105 | epot = -130.071894452599 | etot = -98.3185669425111 +387000 ekin = 19.0293092080126 | erot = 12.3123326888389 | epot = -130.135076599882 | etot = -98.7934347030301 +388000 ekin = 18.6600110494417 | erot = 12.2331355301054 | epot = -130.332797961397 | etot = -99.4396513818503 +389000 ekin = 18.818884817512 | erot = 12.7152045936026 | epot = -130.592939995127 | etot = -99.0588505840127 +390000 ekin = 18.6974666589397 | erot = 10.8179966323085 | epot = -130.78222296628 | etot = -101.266759675032 +391000 ekin = 18.3414303481244 | erot = 12.2662395181876 | epot = -131.036431663152 | etot = -100.42876179684 +392000 ekin = 18.5329248278577 | erot = 12.6118921508214 | epot = -131.466923523897 | etot = -100.322106545218 +393000 ekin = 18.5931926394875 | erot = 12.8938189916972 | epot = -132.085060887916 | etot = -100.598049256732 +394000 ekin = 18.2689521082511 | erot = 15.0363349114738 | epot = -132.658203470269 | etot = -99.3529164505442 +395000 ekin = 18.6758840400074 | erot = 16.5774071524663 | epot = -133.167812128949 | etot = -97.9145209364753 +396000 ekin = 18.4208033998166 | erot = 16.041020157979 | epot = -133.420028914843 | etot = -98.9582053570477 +397000 ekin = 18.4283974295758 | erot = 17.6803004336543 | epot = -133.424412246365 | etot = -97.3157143831351 +398000 ekin = 18.4760707507248 | erot = 16.8354806241528 | epot = -133.369641128673 | etot = -98.0580897537952 +399000 ekin = 18.0667158930869 | erot = 15.5802846351424 | epot = -133.22438235147 | etot = -99.5773818232405 +400000 ekin = 17.3629932701991 | erot = 14.8051530851039 | epot = -133.239266370825 | etot = -101.071120015522 +401000 ekin = 17.2940999376157 | erot = 16.6455729704891 | epot = -133.275703752707 | etot = -99.3360308446024 +402000 ekin = 17.3373502544325 | erot = 17.3495249767143 | epot = -133.263650452982 | etot = -98.5767752218353 +403000 ekin = 17.0362458779982 | erot = 16.4801854838531 | epot = -133.157361678239 | etot = -99.6409303163881 +404000 ekin = 17.5013218057167 | erot = 17.2356941364713 | epot = -132.956729120098 | etot = -98.2197131779096 +405000 ekin = 17.0802098794189 | erot = 16.960939476204 | epot = -132.73062826728 | etot = -98.6894789116567 +406000 ekin = 17.1407753969823 | erot = 16.5675801382684 | epot = -132.546431302203 | etot = -98.8380757669523 +407000 ekin = 17.5700320840176 | erot = 16.7173366740167 | epot = -132.354385760767 | etot = -98.0670170027328 +408000 ekin = 17.9123282076661 | erot = 15.7372438792219 | epot = -132.093303820899 | etot = -98.4437317340109 +409000 ekin = 18.044290976688 | erot = 16.407264301022 | epot = -131.981012061687 | etot = -97.5294567839774 +410000 ekin = 17.4352926916021 | erot = 16.3490998455989 | epot = -131.999734401999 | etot = -98.2153418647982 +411000 ekin = 17.0403229577767 | erot = 17.0106034249502 | epot = -131.927984341917 | etot = -97.8770579591898 +412000 ekin = 16.3738553108077 | erot = 15.0380907323597 | epot = -131.815285103374 | etot = -100.403339060206 +413000 ekin = 15.6919116030853 | erot = 17.2865003579153 | epot = -131.733742658542 | etot = -98.7553306975415 +414000 ekin = 15.6596268128862 | erot = 18.3746086998306 | epot = -131.584803652767 | etot = -97.5505681400504 +415000 ekin = 14.8929074608614 | erot = 17.7221778643748 | epot = -131.540961193749 | etot = -98.9258758685133 +416000 ekin = 14.4887531949694 | erot = 16.0376591524414 | epot = -131.440311706363 | etot = -100.913899358952 +417000 ekin = 14.1092266063953 | erot = 15.9394824142608 | epot = -131.425898951561 | etot = -101.377189930905 +418000 ekin = 13.5048216543633 | erot = 16.2965565979027 | epot = -131.446662451558 | etot = -101.645284199292 +419000 ekin = 13.3086351919324 | erot = 15.4549783534211 | epot = -131.453449134288 | etot = -102.689835588934 +420000 ekin = 13.0039130784646 | erot = 15.3952024087555 | epot = -131.719273036113 | etot = -103.320157548893 +421000 ekin = 12.9877601419768 | erot = 15.1190337961972 | epot = -132.049830775422 | etot = -103.943036837248 +422000 ekin = 12.554469558493 | erot = 16.7536314378964 | epot = -132.424089805828 | etot = -103.115988809439 +423000 ekin = 12.3222010360323 | erot = 14.8918300268163 | epot = -132.786217773111 | etot = -105.572186710262 +424000 ekin = 12.5012656891908 | erot = 14.7126562690067 | epot = -132.854779708475 | etot = -105.640857750277 +425000 ekin = 12.4166002750664 | erot = 16.1748358263138 | epot = -132.827420051655 | etot = -104.235983950275 +426000 ekin = 12.1981797043573 | erot = 15.3722763039744 | epot = -132.839512680494 | etot = -105.269056672162 +427000 ekin = 12.2165197755212 | erot = 15.2845443324948 | epot = -132.75768742892 | etot = -105.256623320904 +428000 ekin = 13.1144440915078 | erot = 15.6749776075794 | epot = -132.542738612485 | etot = -103.753316913397 +429000 ekin = 13.036052320167 | erot = 15.7209148357586 | epot = -132.22260768664 | etot = -103.465640530715 +430000 ekin = 13.6804158115964 | erot = 14.2380884060342 | epot = -131.771024384698 | etot = -103.852520167068 +431000 ekin = 13.9916031179658 | erot = 14.4553961722166 | epot = -131.156620565525 | etot = -102.709621275343 +432000 ekin = 13.8407074506787 | erot = 14.0482504895216 | epot = -130.497219933366 | etot = -102.608261993166 +433000 ekin = 13.9379330807462 | erot = 14.8523876478218 | epot = -129.700123346572 | etot = -100.909802618004 +434000 ekin = 14.1249100563244 | erot = 14.6514940517254 | epot = -128.827486006554 | etot = -100.051081898504 +435000 ekin = 14.0577137236944 | erot = 14.8667331330112 | epot = -128.014172796523 | etot = -99.0897259398178 +436000 ekin = 14.5305553563525 | erot = 14.077832522527 | epot = -127.226475749873 | etot = -98.6180878709938 +437000 ekin = 15.1830124290822 | erot = 14.1336118031537 | epot = -126.373743476486 | etot = -97.0571192442501 +438000 ekin = 16.1148966247471 | erot = 13.7238250343371 | epot = -125.603706556133 | etot = -95.7649848970485 +439000 ekin = 15.385679382347 | erot = 13.0371901783453 | epot = -125.011554691989 | etot = -96.5886851312965 +440000 ekin = 14.8956016821331 | erot = 13.2387714435016 | epot = -124.533132544974 | etot = -96.3987594193397 +441000 ekin = 15.1065254767362 | erot = 11.8972960070098 | epot = -124.250944728352 | etot = -97.2471232446062 +442000 ekin = 15.3644507419134 | erot = 10.7065439746187 | epot = -124.229899271249 | etot = -98.1589045547165 +443000 ekin = 15.3891963376255 | erot = 10.1101763676241 | epot = -124.493875210453 | etot = -98.9945025052031 +444000 ekin = 16.0632437745756 | erot = 10.4333528402067 | epot = -124.833925383649 | etot = -98.3373287688666 +445000 ekin = 17.2273822876834 | erot = 8.91547796476049 | epot = -125.383423644888 | etot = -99.2405633924442 +446000 ekin = 17.1389184638908 | erot = 9.12523748934503 | epot = -126.015232743036 | etot = -99.7510767898003 +447000 ekin = 17.377575602989 | erot = 8.67259461502235 | epot = -126.729888890992 | etot = -100.67971867298 +448000 ekin = 17.2411873858276 | erot = 10.5843952673172 | epot = -127.469866797344 | etot = -99.6442841441993 +449000 ekin = 16.5447004709401 | erot = 12.6570239249849 | epot = -127.967892349291 | etot = -98.7661679533661 +450000 ekin = 16.6696115448345 | erot = 13.660677404722 | epot = -128.35986377413 | etot = -98.0295748245735 +451000 ekin = 16.5552547561237 | erot = 16.503578149668 | epot = -128.634970955751 | etot = -95.5761380499589 +452000 ekin = 16.2155010684469 | erot = 17.0500352874338 | epot = -128.726789743404 | etot = -95.4612533875228 +453000 ekin = 16.2255379767424 | erot = 16.185189206655 | epot = -128.722337839339 | etot = -96.3116106559417 +454000 ekin = 16.5243165270907 | erot = 16.6985926110523 | epot = -128.556875352001 | etot = -95.3339662138579 +455000 ekin = 16.9760722657111 | erot = 17.8495892261178 | epot = -128.399530068863 | etot = -93.5738685770343 +456000 ekin = 16.9744890299368 | erot = 17.0726018893998 | epot = -128.193610158915 | etot = -94.1465192395783 +457000 ekin = 16.1512954354001 | erot = 16.737623335392 | epot = -127.967910997967 | etot = -95.0789922271744 +458000 ekin = 15.8580429496479 | erot = 16.4857785048016 | epot = -127.751523953145 | etot = -95.407702498695 +459000 ekin = 15.5887403100112 | erot = 15.4749874483398 | epot = -127.617668067827 | etot = -96.5539403094756 +460000 ekin = 15.0949705154881 | erot = 13.2973001244165 | epot = -127.598680189169 | etot = -99.2064095492648 +461000 ekin = 15.0290066467678 | erot = 14.29519361259 | epot = -127.707013966238 | etot = -98.3828137068801 +462000 ekin = 15.8077450100979 | erot = 13.6257527682163 | epot = -127.884476940387 | etot = -98.4509791620729 +463000 ekin = 16.062196194493 | erot = 14.3797480578408 | epot = -127.829474639376 | etot = -97.387530387042 +464000 ekin = 16.1624606718217 | erot = 13.3998051887236 | epot = -127.51699406138 | etot = -97.9547282008342 +465000 ekin = 15.6381101655691 | erot = 12.5725935623154 | epot = -127.066598022852 | etot = -98.8558942949679 +466000 ekin = 15.2407794586003 | erot = 13.3100076426715 | epot = -126.622194820008 | etot = -98.0714077187358 +467000 ekin = 15.0664135855113 | erot = 13.6942009748088 | epot = -126.28954890608 | etot = -97.5289343457599 +468000 ekin = 14.5001274424649 | erot = 15.1357469131307 | epot = -126.07424293658 | etot = -96.4383685809844 +469000 ekin = 13.8148903552505 | erot = 14.223999189392 | epot = -125.858567589752 | etot = -97.8196780451091 +470000 ekin = 12.6907212988909 | erot = 13.6918076668432 | epot = -125.767431927259 | etot = -99.3849029615245 +471000 ekin = 12.4289290086777 | erot = 15.0863192981982 | epot = -125.804921167394 | etot = -98.2896728605182 +472000 ekin = 12.1365487961463 | erot = 15.8579152946744 | epot = -125.988649611677 | etot = -97.9941855208562 +473000 ekin = 13.0961380363004 | erot = 16.1001497266475 | epot = -126.771177224312 | etot = -97.5748894613642 +474000 ekin = 13.3403983346927 | erot = 15.895679725814 | epot = -127.294879744049 | etot = -98.0588016835421 +475000 ekin = 13.3958404060839 | erot = 15.5810145881428 | epot = -127.668448007433 | etot = -98.691593013206 +476000 ekin = 12.8342624195179 | erot = 14.012167697525 | epot = -127.891612353104 | etot = -101.045182236061 +477000 ekin = 13.4994760162231 | erot = 14.5514425266847 | epot = -127.705505124345 | etot = -99.6545865814376 +478000 ekin = 13.0008910137509 | erot = 14.4625603245608 | epot = -127.285952890868 | etot = -99.8225015525561 +479000 ekin = 12.925623431067 | erot = 12.8402234582223 | epot = -126.723146755559 | etot = -100.957299866269 +480000 ekin = 12.6915178381984 | erot = 11.8974174666012 | epot = -126.064725410566 | etot = -101.475790105766 +481000 ekin = 11.9916396192061 | erot = 12.2214430216206 | epot = -125.413028349128 | etot = -101.199945708301 +482000 ekin = 11.3629431274558 | erot = 11.391757186839 | epot = -124.8621930605 | etot = -102.107492746205 +483000 ekin = 11.5689648109245 | erot = 10.144520666394 | epot = -124.438832864686 | etot = -102.725347387368 +484000 ekin = 11.4499537844141 | erot = 11.7371690424975 | epot = -124.381939468864 | etot = -101.194816641953 +485000 ekin = 12.0189710017623 | erot = 11.7434065697059 | epot = -124.614298842439 | etot = -100.851921270971 +486000 ekin = 11.8991797933449 | erot = 13.5151264595704 | epot = -125.077358922215 | etot = -99.6630526693001 +487000 ekin = 12.4219195894054 | erot = 15.6605158990156 | epot = -125.929338188086 | etot = -97.8469026996647 +488000 ekin = 12.8520167671218 | erot = 16.2319523237351 | epot = -126.955871195299 | etot = -97.8719021044424 +489000 ekin = 13.7133618431336 | erot = 18.3140519919298 | epot = -128.237887359736 | etot = -96.2104735246727 +490000 ekin = 14.2146690739332 | erot = 18.9961890015251 | epot = -129.588400932625 | etot = -96.3775428571665 +491000 ekin = 14.808905169883 | erot = 21.5224586397688 | epot = -131.015732216573 | etot = -94.6843684069208 +492000 ekin = 14.750712438806 | erot = 22.5923047841892 | epot = -132.246725890571 | etot = -94.9037086675762 +493000 ekin = 15.1077946421563 | erot = 22.6929093665649 | epot = -133.247303637476 | etot = -95.4465996287548 +494000 ekin = 15.1920275386136 | erot = 23.5057837098355 | epot = -133.917128945417 | etot = -95.2193176969681 +495000 ekin = 15.0480842601332 | erot = 21.4431285606056 | epot = -134.196913391918 | etot = -97.7057005711795 +496000 ekin = 14.801133841351 | erot = 22.137297148718 | epot = -134.202005678487 | etot = -97.2635746884177 +497000 ekin = 14.5566297317389 | erot = 22.9603809009053 | epot = -133.933825890348 | etot = -96.4168152577042 +498000 ekin = 14.6619206915101 | erot = 22.9348589273131 | epot = -133.417393773742 | etot = -95.8206141549183 +499000 ekin = 14.6543962596984 | erot = 18.7924434716854 | epot = -132.757790561971 | etot = -99.3109508305874 +500000 ekin = 14.7948775335471 | erot = 16.8704146240129 | epot = -131.958349808731 | etot = -100.293057651171 +501000 ekin = 14.8212816049331 | erot = 17.2091603638901 | epot = -131.118007497895 | etot = -99.0875655290715 +502000 ekin = 14.2885953758062 | erot = 15.85905487186 | epot = -130.39871612516 | etot = -100.251065877494 +503000 ekin = 14.0762344761913 | erot = 14.1483016387479 | epot = -129.744615024457 | etot = -101.520078909518 +504000 ekin = 14.176212959032 | erot = 14.2350898986543 | epot = -129.207198739059 | etot = -100.795895881373 +505000 ekin = 13.6888052577052 | erot = 14.2289443328037 | epot = -128.696137557374 | etot = -100.778387966865 +506000 ekin = 13.4857007103928 | erot = 11.6555737897757 | epot = -128.364531164014 | etot = -103.223256663846 +507000 ekin = 13.0537719068172 | erot = 10.7795083902701 | epot = -128.193789387401 | etot = -104.360509090314 +508000 ekin = 13.1162062822673 | erot = 11.4121783699166 | epot = -128.279833854618 | etot = -103.751449202435 +509000 ekin = 13.1836336688781 | erot = 11.5863056276099 | epot = -128.45911395506 | etot = -103.689174658572 +510000 ekin = 13.0280622782 | erot = 11.8450610227354 | epot = -128.740981895406 | etot = -103.86785859447 +511000 ekin = 12.3628109385324 | erot = 12.7404715566925 | epot = -128.944512647296 | etot = -103.841230152071 +512000 ekin = 12.3887761509538 | erot = 13.4980201010906 | epot = -128.966759710659 | etot = -103.079963458614 +513000 ekin = 12.6203594119359 | erot = 14.9620317911436 | epot = -128.917294459074 | etot = -101.334903255995 +514000 ekin = 12.416213783629 | erot = 12.5299068441166 | epot = -128.735514185956 | etot = -103.789393558211 +515000 ekin = 12.0294921527753 | erot = 13.3421264250705 | epot = -128.446078796814 | etot = -103.074460218968 +516000 ekin = 11.8441128618075 | erot = 12.277781080756 | epot = -128.103440698687 | etot = -103.981546756123 +517000 ekin = 12.3586706122186 | erot = 12.3670188016377 | epot = -128.082833904249 | etot = -103.357144490393 +518000 ekin = 12.9365280265603 | erot = 11.8762998706373 | epot = -128.22698743522 | etot = -103.414159538022 +519000 ekin = 13.6117924708073 | erot = 13.3273571491215 | epot = -128.635724945509 | etot = -101.69657532558 +520000 ekin = 14.1284257546955 | erot = 14.8580807891771 | epot = -129.210763866088 | etot = -100.224257322215 +521000 ekin = 14.2594823424047 | erot = 15.9120363152587 | epot = -129.920545116455 | etot = -99.7490264587917 +522000 ekin = 14.6923115374459 | erot = 15.7230660161783 | epot = -130.676867164244 | etot = -100.26148961062 +523000 ekin = 15.8340959189976 | erot = 15.7547714850755 | epot = -131.59187880646 | etot = -100.003011402387 +524000 ekin = 15.9462671339903 | erot = 16.1578758631154 | epot = -132.52371992845 | etot = -100.419576931344 +525000 ekin = 15.813201014982 | erot = 14.802508044054 | epot = -133.377920150286 | etot = -102.76221109125 +526000 ekin = 15.9259293672298 | erot = 16.1371214076855 | epot = -134.291592712454 | etot = -102.228541937539 +527000 ekin = 15.9819142520504 | erot = 15.5862790563603 | epot = -135.192735086636 | etot = -103.624541778225 +528000 ekin = 16.1691928695597 | erot = 17.1936054197086 | epot = -136.054848670118 | etot = -102.69205038085 +529000 ekin = 15.8817769138475 | erot = 19.3393060367764 | epot = -136.763310777796 | etot = -101.542227827172 +530000 ekin = 15.5515554360964 | erot = 19.8324657382225 | epot = -137.157056151491 | etot = -101.773034977172 +531000 ekin = 14.9303544336884 | erot = 19.0533857282465 | epot = -137.248602719131 | etot = -103.264862557196 +532000 ekin = 14.6915272773098 | erot = 19.0390414117406 | epot = -136.996143110598 | etot = -103.265574421548 +533000 ekin = 13.9218469991517 | erot = 18.7667814804586 | epot = -136.361439999745 | etot = -103.672811520135 +534000 ekin = 13.4103769437142 | erot = 18.8946707342246 | epot = -135.40463976648 | etot = -103.099592088541 +535000 ekin = 12.6789216861393 | erot = 17.8184136269511 | epot = -134.182890960124 | etot = -103.685555647033 +536000 ekin = 12.590240564203 | erot = 17.6185115266883 | epot = -132.857306433374 | etot = -102.648554342482 +537000 ekin = 12.7801413064203 | erot = 18.0490344965301 | epot = -131.608606294163 | etot = -100.779430491213 +538000 ekin = 12.0877979797428 | erot = 14.9801227270707 | epot = -130.49452729631 | etot = -103.426606589496 +539000 ekin = 12.3249668177085 | erot = 13.0781131963431 | epot = -129.732435692574 | etot = -104.329355678523 +540000 ekin = 12.7893035389578 | erot = 9.75097061835908 | epot = -129.346688800889 | etot = -106.806414643573 +541000 ekin = 12.7487638514656 | erot = 9.97259012466338 | epot = -129.383324148842 | etot = -106.661970172713 +542000 ekin = 13.652289820802 | erot = 10.738186646458 | epot = -129.724457369635 | etot = -105.333980902375 +543000 ekin = 14.4952710603151 | erot = 10.2165874947633 | epot = -130.086121346986 | etot = -105.374262791908 +544000 ekin = 15.416882573394 | erot = 11.4128423966562 | epot = -130.51978905639 | etot = -103.69006408634 +545000 ekin = 16.1991969290116 | erot = 11.8259443121054 | epot = -130.995098171202 | etot = -102.969956930085 +546000 ekin = 16.7458919606058 | erot = 12.4861916085953 | epot = -131.293817426567 | etot = -102.061733857366 +547000 ekin = 17.1167854935215 | erot = 9.90508540311228 | epot = -131.450445770389 | etot = -104.428574873755 +548000 ekin = 17.5980170044881 | erot = 8.59899762550693 | epot = -131.534284690752 | etot = -105.337270060757 +549000 ekin = 18.05716372922 | erot = 9.03817412574295 | epot = -131.461799421632 | etot = -104.36646156667 +550000 ekin = 18.0110025502984 | erot = 8.75474126584266 | epot = -131.197169935683 | etot = -104.431426119542 +551000 ekin = 18.0766639239252 | erot = 8.53967490713076 | epot = -130.876590963895 | etot = -104.260252132839 +552000 ekin = 17.8245432639909 | erot = 8.21111901724959 | epot = -130.613873841209 | etot = -104.578211559969 +553000 ekin = 17.5785562404818 | erot = 8.1637249709468 | epot = -130.411446104862 | etot = -104.669164893433 +554000 ekin = 18.1123880413587 | erot = 9.24690423334698 | epot = -130.275148444209 | etot = -102.915856169503 +555000 ekin = 17.9212552367127 | erot = 9.62912969525877 | epot = -130.169859263365 | etot = -102.619474331394 +556000 ekin = 17.3952054982104 | erot = 10.6263113078829 | epot = -130.010818613481 | etot = -101.989301807388 +557000 ekin = 16.9877102103003 | erot = 9.66426744471381 | epot = -129.86176781953 | etot = -103.209790164516 +558000 ekin = 16.4865425164111 | erot = 10.8347141196074 | epot = -129.73204173083 | etot = -102.410785094812 +559000 ekin = 14.6833363987515 | erot = 13.8364712312426 | epot = -128.194049488042 | etot = -99.674241858048 +560000 ekin = 13.8032704865151 | erot = 16.3621868060878 | epot = -128.630373745615 | etot = -98.4649164530117 +561000 ekin = 15.490294368332 | erot = 14.8483889650737 | epot = -131.674752388104 | etot = -101.336069054698 +562000 ekin = 16.4428741862032 | erot = 17.5475675993354 | epot = -132.990492692958 | etot = -99.0000509074191 +563000 ekin = 17.1003382235047 | erot = 19.640250194249 | epot = -133.976850490626 | etot = -97.2362620728722 +564000 ekin = 16.8297751290314 | erot = 19.1525128665222 | epot = -134.481565057905 | etot = -98.4992770623515 +565000 ekin = 16.3252092422451 | erot = 19.1618918613524 | epot = -134.565272154893 | etot = -99.0781710512954 +566000 ekin = 17.2895019331068 | erot = 16.8462091007505 | epot = -134.327406255376 | etot = -100.191695221518 +567000 ekin = 17.0323906492612 | erot = 16.2918825563585 | epot = -133.70766075318 | etot = -100.383387547561 +568000 ekin = 16.3790772060084 | erot = 15.574422277605 | epot = -132.83958628787 | etot = -100.886086804257 +569000 ekin = 16.2273810520686 | erot = 14.7240543653566 | epot = -131.797679013765 | etot = -100.84624359634 +570000 ekin = 15.9900641522897 | erot = 13.4261011321613 | epot = -130.646318396574 | etot = -101.230153112123 +571000 ekin = 15.7066604174784 | erot = 13.0234217520948 | epot = -129.518264815906 | etot = -100.788182646333 +572000 ekin = 16.0092989285471 | erot = 12.1575559277608 | epot = -128.379111697494 | etot = -100.212256841186 +573000 ekin = 15.9708631343734 | erot = 11.1187133232187 | epot = -127.396033205366 | etot = -100.306456747774 +574000 ekin = 16.4336742572048 | erot = 11.0463709626913 | epot = -126.578179119945 | etot = -99.0981339000487 +575000 ekin = 16.6705776713588 | erot = 10.7073066200581 | epot = -125.724205448364 | etot = -98.3463211569468 +576000 ekin = 16.643261097378 | erot = 12.4216729485139 | epot = -125.152387316774 | etot = -96.0874532708816 +577000 ekin = 15.6029696585245 | erot = 12.0210027469721 | epot = -124.637013618676 | etot = -97.013041213179 +578000 ekin = 15.1217504082973 | erot = 11.4595910442715 | epot = -124.233033278189 | etot = -97.6516918256206 +579000 ekin = 15.0465935734355 | erot = 12.7262115365452 | epot = -123.793441452729 | etot = -96.020636342748 +580000 ekin = 15.0940489280731 | erot = 13.6051774356274 | epot = -123.331749104319 | etot = -94.6325227406182 +581000 ekin = 14.7781331191962 | erot = 13.1159956075504 | epot = -122.898867614539 | etot = -95.0047388877927 +582000 ekin = 15.6100957687545 | erot = 11.534434713536 | epot = -122.427694372763 | etot = -95.283163890472 +583000 ekin = 15.7489992202402 | erot = 11.4364124472658 | epot = -121.985823755297 | etot = -94.8004120877914 +584000 ekin = 15.8254878380624 | erot = 10.2058040644955 | epot = -121.640978549533 | etot = -95.6096866469753 +585000 ekin = 15.8487737856408 | erot = 8.71747367911913 | epot = -121.394720232222 | etot = -96.8284727674621 +586000 ekin = 15.9308434965333 | erot = 6.8128965677088 | epot = -121.46318607434 | etot = -98.7194460100977 +587000 ekin = 15.8799609085446 | erot = 7.01145208775909 | epot = -121.773232683032 | etot = -98.8818196867284 +588000 ekin = 16.4457907771307 | erot = 9.32918579174535 | epot = -122.366046753847 | etot = -96.5910701849708 +589000 ekin = 16.8324168458399 | erot = 9.1361453433059 | epot = -123.120906016409 | etot = -97.1523438272635 +590000 ekin = 17.7155015065396 | erot = 10.8010239309507 | epot = -123.950279101779 | etot = -95.4337536642889 +591000 ekin = 18.582172637572 | erot = 12.1434913540551 | epot = -124.74317051467 | etot = -94.0175065230431 +592000 ekin = 19.7287269455987 | erot = 11.640248069895 | epot = -125.49053884396 | etot = -94.1215638284665 +593000 ekin = 20.2421360449823 | erot = 11.4691273703594 | epot = -125.936877192475 | etot = -94.2256137771328 +594000 ekin = 20.8258968307947 | erot = 11.5067585781664 | epot = -126.003184271851 | etot = -93.6705288628895 +595000 ekin = 20.9016737450791 | erot = 11.1374359774499 | epot = -125.680251813537 | etot = -93.6411420910081 +596000 ekin = 20.5312730467165 | erot = 12.1007665172713 | epot = -125.005964164709 | etot = -92.3739246007213 +597000 ekin = 21.2832040757798 | erot = 11.0271699946615 | epot = -124.018711426703 | etot = -91.7083373562622 +598000 ekin = 21.6040849696085 | erot = 10.0992687087962 | epot = -122.785973741727 | etot = -91.0826200633223 +599000 ekin = 21.1832754570889 | erot = 9.77634716460214 | epot = -121.476563224164 | etot = -90.5169406024733 +600000 ekin = 20.1228831509292 | erot = 9.54773898830651 | epot = -120.17647917022 | etot = -90.5058570309846 +601000 ekin = 19.1118572595483 | erot = 8.11320736376245 | epot = -119.010980700425 | etot = -91.785916077114 +602000 ekin = 18.665680178544 | erot = 7.4830535665545 | epot = -118.045890820527 | etot = -91.8971570754285 +603000 ekin = 18.081995606827 | erot = 7.92648414432153 | epot = -117.479261710445 | etot = -91.4707819592969 +604000 ekin = 17.4910237608208 | erot = 8.46224773004699 | epot = -117.280073334434 | etot = -91.3268018435657 +605000 ekin = 16.4456067890573 | erot = 9.20099509670733 | epot = -117.313042448408 | etot = -91.6664405626436 +606000 ekin = 16.1733601636595 | erot = 11.093246978186 | epot = -117.38446139491 | etot = -90.1178542530648 +607000 ekin = 15.1981680377195 | erot = 13.1805232503445 | epot = -117.510376798243 | etot = -89.1316855101794 +608000 ekin = 14.0081061131211 | erot = 13.7561125379848 | epot = -117.649547699418 | etot = -89.8853290483125 +609000 ekin = 13.818830938552 | erot = 14.2766924193893 | epot = -117.637467628634 | etot = -89.5419442706926 +610000 ekin = 13.1121335077745 | erot = 16.045118377416 | epot = -117.371219818667 | etot = -88.2139679334762 +611000 ekin = 12.0976672808248 | erot = 15.1858927078526 | epot = -116.858556378552 | etot = -89.5749963898744 +612000 ekin = 11.9220029638036 | erot = 13.3855104580498 | epot = -116.373946806847 | etot = -91.066433384994 +613000 ekin = 11.3666160758114 | erot = 13.2728981904756 | epot = -115.771250337883 | etot = -91.1317360715958 +614000 ekin = 11.2524143895935 | erot = 11.9009495049358 | epot = -115.241963454889 | etot = -92.0885995603595 +615000 ekin = 11.1884819806374 | erot = 13.6569860280969 | epot = -114.774782544834 | etot = -89.9293145360998 +616000 ekin = 10.6499975272197 | erot = 15.2013862540199 | epot = -114.309207967121 | etot = -88.4578241858816 +617000 ekin = 10.4138402335121 | erot = 15.0033070762677 | epot = -113.953877170139 | etot = -88.5367298603587 +618000 ekin = 10.3874764562149 | erot = 16.4172186143102 | epot = -113.710134407831 | etot = -86.905439337306 +619000 ekin = 9.99028636695849 | erot = 14.7274727636021 | epot = -113.508001683668 | etot = -88.7902425531073 +620000 ekin = 10.3041883721209 | erot = 13.8526750931187 | epot = -113.308536373256 | etot = -89.1516729080167 +621000 ekin = 10.1555806788994 | erot = 13.963035038534 | epot = -113.272222139053 | etot = -89.1536064216194 +622000 ekin = 10.86693916419 | erot = 14.0813122989611 | epot = -113.376374288736 | etot = -88.4281228255848 +623000 ekin = 11.3859700250509 | erot = 14.8524083294346 | epot = -113.589012852683 | etot = -87.3506344981977 +624000 ekin = 11.6048296639596 | erot = 13.5297803701118 | epot = -113.839931482373 | etot = -88.7053214483019 +625000 ekin = 12.1696847808373 | erot = 13.4945782229098 | epot = -114.125840311987 | etot = -88.4615773082402 +626000 ekin = 13.3063758914076 | erot = 11.0407694649289 | epot = -114.542707544126 | etot = -90.195562187789 +627000 ekin = 14.0513781678418 | erot = 12.9296572169748 | epot = -115.235963654475 | etot = -88.2549282696589 +628000 ekin = 14.7386326295209 | erot = 14.2733655885988 | epot = -116.140527364528 | etot = -87.1285291464083 +629000 ekin = 16.0597037656505 | erot = 14.8674132821056 | epot = -117.325470573689 | etot = -86.3983535259332 +630000 ekin = 17.2708284639223 | erot = 16.7113994079231 | epot = -118.67269157756 | etot = -84.6904637057142 +631000 ekin = 19.0760838890113 | erot = 17.1201987673922 | epot = -120.170898337672 | etot = -83.9746156812687 +632000 ekin = 19.549583469596 | erot = 16.7553102323763 | epot = -121.774107568747 | etot = -85.4692138667745 +633000 ekin = 19.7557365237614 | erot = 19.5052241200048 | epot = -123.382136946336 | etot = -84.1211763025696 +634000 ekin = 20.3758046951383 | erot = 20.4839422619294 | epot = -124.793264832696 | etot = -83.9335178756281 +635000 ekin = 20.5084225289458 | erot = 20.7141390055288 | epot = -126.044346489046 | etot = -84.8217849545716 +636000 ekin = 21.1081835997456 | erot = 21.7042260881149 | epot = -127.030253954489 | etot = -84.2178442666289 +637000 ekin = 21.7890525197018 | erot = 22.3611764197008 | epot = -127.462306332383 | etot = -83.3120773929799 +638000 ekin = 22.8566093419233 | erot = 23.1784344200364 | epot = -127.315216811043 | etot = -81.2801730490835 +639000 ekin = 22.3429920008256 | erot = 22.0459046291129 | epot = -126.706799479394 | etot = -82.3179028494555 +640000 ekin = 22.6953942607299 | erot = 20.8983710819614 | epot = -125.829760713803 | etot = -82.2359953711113 +641000 ekin = 22.8439968772693 | erot = 21.0740721959676 | epot = -124.721138440745 | etot = -80.8030693675081 +642000 ekin = 22.1533451706583 | erot = 21.1494022467433 | epot = -123.447161286469 | etot = -80.144413869067 +643000 ekin = 21.5294868902541 | erot = 20.1256715660592 | epot = -122.008233998322 | etot = -80.3530755420084 +644000 ekin = 20.2303184656479 | erot = 19.3407148019869 | epot = -120.681831167764 | etot = -81.1107979001294 +645000 ekin = 19.4828971696373 | erot = 19.0195806413955 | epot = -119.467917319826 | etot = -80.9654395087931 +646000 ekin = 19.0662621367578 | erot = 18.9888559285631 | epot = -118.272684937573 | etot = -80.2175668722518 +647000 ekin = 18.6861208388155 | erot = 16.4218027074871 | epot = -117.232865439236 | etot = -82.1249418929329 +648000 ekin = 18.418772080989 | erot = 16.1392001141573 | epot = -116.443271389682 | etot = -81.8852991945353 +649000 ekin = 16.9720643990158 | erot = 15.679285405117 | epot = -115.834634277679 | etot = -83.1832844735462 +650000 ekin = 16.637818718134 | erot = 17.4493822417518 | epot = -115.341820195353 | etot = -81.254619235467 +651000 ekin = 16.7043030093967 | erot = 16.7313546097741 | epot = -115.376079299152 | etot = -81.9404216799809 +652000 ekin = 16.4646476925032 | erot = 17.3683673741032 | epot = -115.48194607439 | etot = -81.6489310077834 +653000 ekin = 15.8000469685932 | erot = 17.0265265526311 | epot = -115.746812156879 | etot = -82.9202386356544 +654000 ekin = 15.7743381483674 | erot = 19.3876348309309 | epot = -116.186419410868 | etot = -81.0244464315693 +655000 ekin = 15.6655810278436 | erot = 19.2583049313345 | epot = -116.555885603646 | etot = -81.6319996444684 +656000 ekin = 15.0368233093534 | erot = 20.8003287973529 | epot = -116.82925763844 | etot = -80.9921055317338 +657000 ekin = 15.1977678605749 | erot = 22.5087472235756 | epot = -116.936596984334 | etot = -79.2300819001832 +658000 ekin = 15.0298677342316 | erot = 21.6714000896342 | epot = -116.869137587512 | etot = -80.1678697636462 +659000 ekin = 14.8443959405137 | erot = 20.4195205180262 | epot = -116.673989819183 | etot = -81.410073360643 +660000 ekin = 14.5570644255729 | erot = 19.4853396657641 | epot = -116.400519641973 | etot = -82.3581155506359 +661000 ekin = 14.2956622818766 | erot = 18.7621543659755 | epot = -116.213425951533 | etot = -83.1556093036806 +662000 ekin = 14.4919431565361 | erot = 20.1886485654266 | epot = -115.918921077967 | etot = -81.2383293560043 +663000 ekin = 14.8058643406684 | erot = 20.6580010049446 | epot = -115.546581931323 | etot = -80.0827165857098 +664000 ekin = 14.7871760339976 | erot = 22.1135393371422 | epot = -115.398518278306 | etot = -78.497802907166 +665000 ekin = 15.8458781174239 | erot = 20.1244374174276 | epot = -115.392650343006 | etot = -79.4223348081541 +666000 ekin = 16.0080119400059 | erot = 18.1659687841157 | epot = -115.303268542373 | etot = -81.1292878182515 +667000 ekin = 15.5486521051748 | erot = 18.0884297532321 | epot = -115.256306296413 | etot = -81.6192244380064 +668000 ekin = 15.0598613033583 | erot = 15.4712674184192 | epot = -115.093834281093 | etot = -84.5627055593156 +669000 ekin = 15.3526157137167 | erot = 16.0088825474127 | epot = -115.00952385519 | etot = -83.6480255940608 +670000 ekin = 15.4977592110664 | erot = 14.8092487819138 | epot = -114.862532491762 | etot = -84.5555244987819 +671000 ekin = 15.4000237698432 | erot = 15.1143684799316 | epot = -114.652041425745 | etot = -84.1376491759703 +672000 ekin = 15.9713138534395 | erot = 14.5307653528988 | epot = -114.375144978471 | etot = -83.8730657721329 +673000 ekin = 16.3571505623909 | erot = 14.7153383635329 | epot = -113.918004164911 | etot = -82.8455152389876 +674000 ekin = 16.4861407399183 | erot = 13.3557709857525 | epot = -113.506238187029 | etot = -83.6643264613584 +675000 ekin = 16.4743983981331 | erot = 13.8105719239148 | epot = -113.022350157152 | etot = -82.737379835104 +676000 ekin = 17.3383460372365 | erot = 12.757377551601 | epot = -112.515050263435 | etot = -82.4193266745974 +677000 ekin = 16.9898565100054 | erot = 12.1680687389642 | epot = -112.128350557786 | etot = -82.9704253088166 +678000 ekin = 16.8525966578395 | erot = 13.7263413713123 | epot = -111.889145456694 | etot = -81.3102074275422 +679000 ekin = 16.9505937066578 | erot = 14.8954677234306 | epot = -111.616506596362 | etot = -79.7704451662738 +680000 ekin = 16.6414596570693 | erot = 14.6477182707077 | epot = -111.397557777114 | etot = -80.1083798493368 +681000 ekin = 16.2530255794803 | erot = 13.7865807840322 | epot = -111.318742772779 | etot = -81.2791364092661 +682000 ekin = 16.3185190504211 | erot = 14.6921548981951 | epot = -111.351569076462 | etot = -80.3408951278459 +683000 ekin = 16.2911111923816 | erot = 15.4238571396284 | epot = -111.548791079125 | etot = -79.8338227471145 +684000 ekin = 16.3651768582959 | erot = 14.9055126637841 | epot = -111.716864234947 | etot = -80.4461747128669 +685000 ekin = 15.9554620519382 | erot = 15.0240157618528 | epot = -111.878241765913 | etot = -80.8987639521215 +686000 ekin = 16.4059641913669 | erot = 15.3352984316397 | epot = -111.971770781358 | etot = -80.2305081583519 +687000 ekin = 16.7571821779775 | erot = 16.6079020554036 | epot = -112.02692872915 | etot = -78.6618444957691 +688000 ekin = 16.6415130117968 | erot = 15.8521345488749 | epot = -112.172800950489 | etot = -79.6791533898177 +689000 ekin = 16.7359898215401 | erot = 14.8035884446369 | epot = -112.53523866823 | etot = -80.9956604020534 +690000 ekin = 16.8520545819418 | erot = 14.9597259359453 | epot = -113.117923875801 | etot = -81.3061433579143 +691000 ekin = 17.1386154555738 | erot = 15.3420381306263 | epot = -113.815057780648 | etot = -81.3344041944475 +692000 ekin = 17.3543364338973 | erot = 17.3837703304784 | epot = -114.578602205326 | etot = -79.8404954409507 +693000 ekin = 18.236928358818 | erot = 17.1339159798889 | epot = -115.378509414152 | etot = -80.0076650754447 +694000 ekin = 17.1861910484986 | erot = 18.1297188911614 | epot = -116.139393340963 | etot = -80.8234834013025 +695000 ekin = 17.1237054673681 | erot = 18.1517844517828 | epot = -116.808974183386 | etot = -81.5334842642353 +696000 ekin = 17.4738329836767 | erot = 18.9867781591255 | epot = -117.420473407581 | etot = -80.9598622647786 +697000 ekin = 17.1553618265826 | erot = 19.5068840346769 | epot = -117.886125153115 | etot = -81.223879291855 +698000 ekin = 16.7865903997279 | erot = 19.0601681299166 | epot = -118.19902016553 | etot = -82.3522616358854 +699000 ekin = 16.2934280530717 | erot = 19.0599342090789 | epot = -118.052863064983 | etot = -82.6995008028323 +700000 ekin = 15.4184996147696 | erot = 15.9110837414063 | epot = -117.595973373478 | etot = -86.2663900173019 +701000 ekin = 15.5318785396331 | erot = 14.2265443299337 | epot = -117.037441525618 | etot = -87.2790186560516 +702000 ekin = 15.7357667092624 | erot = 15.1652334280863 | epot = -116.473846536182 | etot = -85.5728463988331 +703000 ekin = 15.2723305471281 | erot = 15.3880906719037 | epot = -115.787949915447 | etot = -85.1275286964155 +704000 ekin = 14.9831548145634 | erot = 16.7463413685097 | epot = -115.05972941091 | etot = -83.330233227837 +705000 ekin = 14.5159504582253 | erot = 16.6398789411266 | epot = -114.297577433871 | etot = -83.1417480345187 +706000 ekin = 14.5872231438258 | erot = 17.5787870360321 | epot = -113.518744454188 | etot = -81.35273427433 +707000 ekin = 14.9278866425061 | erot = 16.6557553871101 | epot = -112.751461632238 | etot = -81.1678196026222 +708000 ekin = 14.4328586823026 | erot = 15.5195587722882 | epot = -111.994936287192 | etot = -82.042518832601 +709000 ekin = 13.8576942695953 | erot = 14.1136534418066 | epot = -111.410050264174 | etot = -83.4387025527717 +710000 ekin = 13.5706587266072 | erot = 13.7463574518263 | epot = -111.040631911948 | etot = -83.7236157335143 +711000 ekin = 13.1978890368118 | erot = 13.1768388142301 | epot = -110.941500879792 | etot = -84.5667730287496 +712000 ekin = 13.3102169421158 | erot = 13.1640922590864 | epot = -110.967842198588 | etot = -84.4935329973858 +713000 ekin = 13.6132122765889 | erot = 12.3364585742912 | epot = -110.879608176168 | etot = -84.9299373252874 +714000 ekin = 14.7428498532989 | erot = 12.0295592979849 | epot = -111.015008669574 | etot = -84.2425995182899 +715000 ekin = 15.3901173158569 | erot = 12.7484723792576 | epot = -111.491503816928 | etot = -83.3529141218137 +716000 ekin = 15.3539152995683 | erot = 15.1814525656434 | epot = -112.277977254205 | etot = -81.7426093889929 +717000 ekin = 15.9160011253634 | erot = 15.8038627550558 | epot = -113.174131044634 | etot = -81.454267164215 +718000 ekin = 16.3504419499244 | erot = 15.4025864539449 | epot = -114.156959448308 | etot = -82.4039310444385 +719000 ekin = 16.549602317868 | erot = 14.5807668603065 | epot = -114.891534334078 | etot = -83.7611651559037 +720000 ekin = 16.699182133157 | erot = 13.8081822822405 | epot = -115.438802283192 | etot = -84.9314378677944 +721000 ekin = 17.1673185529944 | erot = 12.9193605231338 | epot = -115.861508293824 | etot = -85.7748292176956 +722000 ekin = 17.4322438179512 | erot = 12.6776690207364 | epot = -116.375570814202 | etot = -86.2656579755143 +723000 ekin = 18.5581458626413 | erot = 14.2424135829758 | epot = -116.917532631926 | etot = -84.1169731863093 +724000 ekin = 18.9428272620659 | erot = 15.165421285469 | epot = -117.57414912553 | etot = -83.465900577995 +725000 ekin = 19.441432399728 | erot = 15.7836923804543 | epot = -118.074905294794 | etot = -82.8497805146113 +726000 ekin = 20.2132558330506 | erot = 14.7911998387733 | epot = -118.490382568412 | etot = -83.4859268965885 +727000 ekin = 20.9690773603413 | erot = 11.3121249395298 | epot = -118.880706212445 | etot = -86.5995039125738 +728000 ekin = 21.4971860333606 | erot = 10.174445400751 | epot = -119.160483525573 | etot = -87.4888520914613 +729000 ekin = 21.8812710806639 | erot = 10.6840378391884 | epot = -119.399746884653 | etot = -86.8344379648003 +730000 ekin = 21.4809035479769 | erot = 10.7417210007781 | epot = -119.442086082618 | etot = -87.2194615338635 +731000 ekin = 20.4761865270565 | erot = 10.8248255192935 | epot = -119.278005568648 | etot = -87.9769935222981 +732000 ekin = 20.3680589172194 | erot = 10.678516662158 | epot = -119.003139163919 | etot = -87.9565635845412 +733000 ekin = 19.4298841117498 | erot = 11.8407837845394 | epot = -118.616695680095 | etot = -87.346027783806 +734000 ekin = 19.5819429337487 | erot = 12.4147186446835 | epot = -118.117352533724 | etot = -86.1206909552921 +735000 ekin = 19.0632000575252 | erot = 11.5927293968676 | epot = -117.616849772036 | etot = -86.9609203176429 +736000 ekin = 18.297506560165 | erot = 12.7308502117521 | epot = -117.091431606781 | etot = -86.0630748348637 +737000 ekin = 18.0538832577921 | erot = 10.7657920073953 | epot = -116.578648690768 | etot = -87.7589734255808 +738000 ekin = 17.421418619176 | erot = 12.5509163664985 | epot = -116.136132354182 | etot = -86.1637973685077 +739000 ekin = 17.0897370867241 | erot = 13.2088390637356 | epot = -115.640502304353 | etot = -85.3419261538932 +740000 ekin = 16.310117342326 | erot = 13.6200255516858 | epot = -115.050866589654 | etot = -85.1207236956421 +741000 ekin = 15.6365317806195 | erot = 14.019129912876 | epot = -114.449993391252 | etot = -84.7943316977568 +742000 ekin = 14.9732300630273 | erot = 15.7356270066579 | epot = -113.890619494628 | etot = -83.181762424943 +743000 ekin = 14.4083614596627 | erot = 16.5554398771082 | epot = -113.280494362843 | etot = -82.3166930260719 +744000 ekin = 13.03898614748 | erot = 15.4061319404246 | epot = -112.634742954922 | etot = -84.1896248670175 +745000 ekin = 13.1381721908975 | erot = 14.6690692508061 | epot = -112.009444415089 | etot = -84.2022029733852 +746000 ekin = 13.0326251674368 | erot = 13.5725220329178 | epot = -111.333092273034 | etot = -84.7279450726797 +747000 ekin = 12.8821095039388 | erot = 12.0155935329808 | epot = -110.787633139541 | etot = -85.8899301026215 +748000 ekin = 12.9584427751653 | erot = 11.5383896235378 | epot = -110.394048001213 | etot = -85.8972156025098 +749000 ekin = 12.3400213550355 | erot = 10.5815921772998 | epot = -110.143265497353 | etot = -87.221651965018 +750000 ekin = 11.5393734324413 | erot = 10.9845533382395 | epot = -109.959563791501 | etot = -87.4356370208202 +751000 ekin = 10.9222252305684 | erot = 11.6128989794224 | epot = -109.949578832544 | etot = -87.4144546225531 +752000 ekin = 10.8238329042319 | erot = 10.0479136602577 | epot = -110.149993490078 | etot = -89.278246925588 +753000 ekin = 11.4962089358426 | erot = 9.58927029980097 | epot = -110.492110868259 | etot = -89.4066316326155 +754000 ekin = 11.6378196030486 | erot = 9.80908458276957 | epot = -110.821288821443 | etot = -89.3743846356246 +755000 ekin = 12.38505496023 | erot = 8.99090744479519 | epot = -111.249098590009 | etot = -89.8731361849842 +756000 ekin = 12.7731677402928 | erot = 9.77341945625968 | epot = -111.842275371625 | etot = -89.2956881750728 +757000 ekin = 12.8115161379076 | erot = 12.7795055261822 | epot = -112.510161341528 | etot = -86.9191396774381 +758000 ekin = 13.5020359203668 | erot = 14.4715401370259 | epot = -113.210435142659 | etot = -85.2368590852658 +759000 ekin = 13.2381945175707 | erot = 16.983701060954 | epot = -113.881228857596 | etot = -83.6593332790709 +760000 ekin = 13.3246669671446 | erot = 14.6963642691986 | epot = -114.560324803731 | etot = -86.5392935673879 +761000 ekin = 14.0784624928702 | erot = 14.2932107965424 | epot = -115.370367666941 | etot = -86.9986943775289 +762000 ekin = 14.7915513624397 | erot = 13.904714415853 | epot = -116.143777057633 | etot = -87.4475112793401 +763000 ekin = 15.2123522918624 | erot = 15.2465001915023 | epot = -116.81256893766 | etot = -86.3537164542953 +764000 ekin = 14.8052789359422 | erot = 16.1650390125407 | epot = -117.411346708376 | etot = -86.4410287598929 +765000 ekin = 15.5310091315323 | erot = 15.2812812493463 | epot = -117.982434585728 | etot = -87.1701442048491 +766000 ekin = 15.994350647252 | erot = 14.2761412052699 | epot = -118.562864469692 | etot = -88.2923726171706 +767000 ekin = 16.2653623244275 | erot = 13.7064523675545 | epot = -119.093242354204 | etot = -89.121427662222 +768000 ekin = 16.3947126291507 | erot = 14.7588954053121 | epot = -119.6036559285 | etot = -88.450047894037 +769000 ekin = 15.629652360566 | erot = 12.0886911958527 | epot = -119.97790024693 | etot = -92.2595566905108 +770000 ekin = 15.7806956095376 | erot = 12.2052577997901 | epot = -120.284346707973 | etot = -92.2983932986457 +771000 ekin = 16.6370376614557 | erot = 13.2528225497813 | epot = -120.446347401408 | etot = -90.5564871901711 +772000 ekin = 16.9996640417653 | erot = 12.0570296338132 | epot = -120.44856845661 | etot = -91.3918747810311 +773000 ekin = 16.9898540586523 | erot = 10.6185471059335 | epot = -120.369839005892 | etot = -92.7614378413063 +774000 ekin = 16.8919394319844 | erot = 9.77617810301849 | epot = -120.229185976585 | etot = -93.561068441582 +775000 ekin = 16.5524346521886 | erot = 10.4045168893084 | epot = -120.094649134474 | etot = -93.137697592977 +776000 ekin = 16.2101595715457 | erot = 11.2240534564775 | epot = -120.110452870025 | etot = -92.676239842002 +777000 ekin = 16.7785554550484 | erot = 10.1287514469566 | epot = -120.151810661078 | etot = -93.2445037590733 +778000 ekin = 17.1166911974141 | erot = 9.50157485152149 | epot = -120.313848313001 | etot = -93.6955822640657 +779000 ekin = 17.6889693237664 | erot = 9.32976665587914 | epot = -120.610167321774 | etot = -93.5914313421284 +780000 ekin = 17.9806088731003 | erot = 9.33508062594656 | epot = -120.940873026538 | etot = -93.6251835274909 +781000 ekin = 18.5993438310554 | erot = 10.627473857285 | epot = -121.148642480253 | etot = -91.9218247919125 +782000 ekin = 19.2641311336065 | erot = 11.1079291456411 | epot = -121.32487065963 | etot = -90.9528103803828 +783000 ekin = 20.2812434331 | erot = 8.23327550658308 | epot = -121.316369254064 | etot = -92.8018503143813 +784000 ekin = 20.9752118637556 | erot = 8.15469782183701 | epot = -121.272107440927 | etot = -92.1421977553348 +785000 ekin = 21.8924066799283 | erot = 7.70304666368148 | epot = -121.238520205958 | etot = -91.6430668623479 +786000 ekin = 21.7796096028903 | erot = 8.04220753044906 | epot = -121.159628332142 | etot = -91.3378111988023 +787000 ekin = 22.1195259314042 | erot = 6.8282785893581 | epot = -120.922313278572 | etot = -91.9745087578098 +788000 ekin = 21.3828517102018 | erot = 6.99007001840233 | epot = -120.69597980518 | etot = -92.3230580765763 +789000 ekin = 21.936131278614 | erot = 5.79811923390562 | epot = -120.340814667307 | etot = -92.6065641547875 +790000 ekin = 21.8385813428668 | erot = 4.72762778556262 | epot = -120.048164377261 | etot = -93.481955248832 +791000 ekin = 21.8319066908171 | erot = 5.39355344376339 | epot = -119.853156156477 | etot = -92.6276960218966 +792000 ekin = 21.0658428104221 | erot = 5.79436809250518 | epot = -119.743288386152 | etot = -92.8830774832244 +793000 ekin = 19.8199186658772 | erot = 5.82943748935814 | epot = -119.596178428627 | etot = -93.9468222733916 +794000 ekin = 19.7672847441192 | erot = 5.59633501272583 | epot = -119.475585853262 | etot = -94.111966096417 +795000 ekin = 18.6499050116789 | erot = 8.31430007281567 | epot = -119.285414166791 | etot = -92.3212090822962 +796000 ekin = 17.9363655678375 | erot = 9.507008126683 | epot = -119.093130917218 | etot = -91.6497572226971 +797000 ekin = 17.6195070538523 | erot = 11.5281197691252 | epot = -118.913703089804 | etot = -89.7660762668261 +798000 ekin = 16.7416832038213 | erot = 10.8230200177241 | epot = -118.592676023165 | etot = -91.0279728016191 +799000 ekin = 15.9683628681919 | erot = 10.5008188359403 | epot = -118.118213389297 | etot = -91.6490316851645 +800000 ekin = 15.8328009163475 | erot = 10.6678350162836 | epot = -117.620684456068 | etot = -91.1200485234368 +801000 ekin = 15.8815393666215 | erot = 11.8801796924214 | epot = -117.150405220342 | etot = -89.3886861612996 +802000 ekin = 15.2912046436652 | erot = 12.3681708297557 | epot = -116.682465911253 | etot = -89.0230904378323 +803000 ekin = 15.0644332574077 | erot = 13.4381207505363 | epot = -116.228148754426 | etot = -87.7255947464824 +804000 ekin = 14.8698392773217 | erot = 12.3545854788909 | epot = -115.807242252982 | etot = -88.582817496769 +805000 ekin = 14.2149826847359 | erot = 11.5366482534163 | epot = -115.507222545212 | etot = -89.7555916070598 +806000 ekin = 14.1074639425469 | erot = 11.0928417857839 | epot = -115.376020508432 | etot = -90.1757147801011 +807000 ekin = 14.113570534875 | erot = 10.7403809857074 | epot = -115.500754282591 | etot = -90.6468027620081 +808000 ekin = 14.8515656803556 | erot = 9.93484379441975 | epot = -115.742973376619 | etot = -90.9565639018439 +809000 ekin = 15.5106263974934 | erot = 9.46177919939148 | epot = -116.039589606039 | etot = -91.067184009154 +810000 ekin = 15.3650711677996 | erot = 10.9192101328555 | epot = -116.36001113323 | etot = -90.0757298325749 +811000 ekin = 15.6996079985536 | erot = 11.3353249327696 | epot = -116.659308700673 | etot = -89.6243757693493 +812000 ekin = 15.5955589758704 | erot = 9.77769038449703 | epot = -116.933632012428 | etot = -91.5603826520602 +813000 ekin = 15.7905106860366 | erot = 10.0769482126314 | epot = -117.121213114681 | etot = -91.2537542160133 +814000 ekin = 15.836943371153 | erot = 10.4725840830616 | epot = -117.242992703304 | etot = -90.9334652490891 +815000 ekin = 15.7798728273714 | erot = 10.270859520781 | epot = -117.464478160431 | etot = -91.4137458122788 +816000 ekin = 15.5108139706635 | erot = 9.81402764178317 | epot = -117.700565923965 | etot = -92.375724311518 +817000 ekin = 14.9505026726033 | erot = 12.6345228166784 | epot = -117.993099747899 | etot = -90.4080742586175 +818000 ekin = 15.1200903840887 | erot = 12.1447825805719 | epot = -118.351925084352 | etot = -91.0870521196916 +819000 ekin = 14.4311436258796 | erot = 12.6781303279808 | epot = -118.826174003248 | etot = -91.7169000493874 +820000 ekin = 13.5072356830853 | erot = 12.3586951787113 | epot = -119.259399926334 | etot = -93.3934690645378 +821000 ekin = 13.4519855490784 | erot = 13.635560178739 | epot = -119.686972219316 | etot = -92.5994264914982 +822000 ekin = 13.2612756217885 | erot = 12.828076715774 | epot = -120.107052971282 | etot = -94.0177006337199 +823000 ekin = 13.6566874959119 | erot = 12.8519595303742 | epot = -120.692147426794 | etot = -94.183500400508 +824000 ekin = 13.6549705792837 | erot = 13.7641831570978 | epot = -121.262313617144 | etot = -93.8431598807624 +825000 ekin = 13.9319007132007 | erot = 14.8682888426075 | epot = -121.845959741125 | etot = -93.045770185317 +826000 ekin = 14.2062841472185 | erot = 14.0474169899914 | epot = -122.317101839548 | etot = -94.0634007023385 +827000 ekin = 14.6726774871556 | erot = 14.3687000686378 | epot = -122.63996326646 | etot = -93.5985857106662 +828000 ekin = 14.954904414193 | erot = 12.1762478618103 | epot = -122.850502321156 | etot = -95.7193500451532 +829000 ekin = 15.8405253719071 | erot = 12.0065735120163 | epot = -123.014458934709 | etot = -95.167360050786 +830000 ekin = 16.3737927574426 | erot = 11.8470255390997 | epot = -123.203517144017 | etot = -94.982698847475 +831000 ekin = 17.0141828340646 | erot = 11.2463282353398 | epot = -123.352294850051 | etot = -95.0917837806466 +832000 ekin = 17.3349692010058 | erot = 10.0974853526763 | epot = -123.490699679036 | etot = -96.0582451253537 +833000 ekin = 17.6111288592833 | erot = 9.39186517389969 | epot = -123.666551367413 | etot = -96.6635573342296 +834000 ekin = 17.8993253229693 | erot = 9.24560386945977 | epot = -123.969738347961 | etot = -96.824809155532 +835000 ekin = 18.3602247479247 | erot = 9.79891209034335 | epot = -124.198813308332 | etot = -96.0396764700638 +836000 ekin = 18.964054173631 | erot = 11.4834158200508 | epot = -124.485950275745 | etot = -94.0384802820636 +837000 ekin = 19.161629252954 | erot = 10.2394617340205 | epot = -124.746605863583 | etot = -95.3455148766088 +838000 ekin = 19.1740945620472 | erot = 9.13223901034505 | epot = -125.035058601471 | etot = -96.7287250290788 +839000 ekin = 19.7505157589066 | erot = 9.63496380125181 | epot = -125.284451947216 | etot = -95.8989723870572 +840000 ekin = 20.1471792177468 | erot = 9.10187944827153 | epot = -125.534736495681 | etot = -96.2856778296631 +841000 ekin = 19.6027548002793 | erot = 8.52546960166535 | epot = -125.680127019133 | etot = -97.5519026171889 +842000 ekin = 19.4863854237829 | erot = 9.54974707904911 | epot = -125.695704153012 | etot = -96.6595716501799 +843000 ekin = 19.155026075008 | erot = 10.3127317669629 | epot = -125.588742330561 | etot = -96.12098448859 +844000 ekin = 18.7487380479702 | erot = 9.96785575488987 | epot = -125.34545235114 | etot = -96.6288585482803 +845000 ekin = 18.2331914387742 | erot = 9.53282016412031 | epot = -125.057985349926 | etot = -97.2919737470317 +846000 ekin = 18.5216298811579 | erot = 10.6765011499907 | epot = -124.75053142677 | etot = -95.5524003956219 +847000 ekin = 17.6129752038445 | erot = 11.1954358895151 | epot = -124.458389475805 | etot = -95.649978382445 +848000 ekin = 17.8418961529153 | erot = 13.3467675634966 | epot = -124.107460776295 | etot = -92.9187970598832 +849000 ekin = 17.0906867018798 | erot = 14.9412863530835 | epot = -123.797756965365 | etot = -91.7657839104019 +850000 ekin = 16.5565760771884 | erot = 16.3168424817122 | epot = -123.572248019221 | etot = -90.69882946032 +851000 ekin = 16.3630368263058 | erot = 17.241519847228 | epot = -123.335025531801 | etot = -89.7304688582673 +852000 ekin = 15.9752556062866 | erot = 17.7177869526889 | epot = -123.116884707468 | etot = -89.4238421484925 +853000 ekin = 15.8668361896513 | erot = 18.0092422853688 | epot = -122.872128188376 | etot = -88.9960497133555 +854000 ekin = 15.8229688728036 | erot = 18.0711771193 | epot = -122.5253434954 | etot = -88.6311975032962 +855000 ekin = 15.9585783329093 | erot = 18.7102931799029 | epot = -122.021344738748 | etot = -87.3524732259361 +856000 ekin = 15.6873864921224 | erot = 18.1729033343094 | epot = -121.461170358966 | etot = -87.6008805325342 +857000 ekin = 15.4166200885964 | erot = 18.1249802377734 | epot = -120.732895294045 | etot = -87.1912949676752 +858000 ekin = 15.920319634723 | erot = 17.2576511362215 | epot = -119.978117030039 | etot = -86.8001462590944 +859000 ekin = 15.8396762585139 | erot = 18.5696751038999 | epot = -119.31190868098 | etot = -84.9025573185659 +860000 ekin = 15.5827603182971 | erot = 18.7231746346669 | epot = -118.677135587555 | etot = -84.3712006345911 +861000 ekin = 15.1722766838704 | erot = 18.3361843793459 | epot = -118.024779075157 | etot = -84.5163180119404 +862000 ekin = 15.0094595057786 | erot = 18.888095695251 | epot = -117.561240138321 | etot = -83.6636849372913 +863000 ekin = 16.3992141495581 | erot = 19.0270095430012 | epot = -117.158995958539 | etot = -81.7327722659794 +864000 ekin = 17.0456638476167 | erot = 16.7973031691559 | epot = -116.781733582951 | etot = -82.9387665661782 +865000 ekin = 17.6056841777089 | erot = 14.0078111610621 | epot = -116.43066511917 | etot = -84.8171697803986 +866000 ekin = 17.9448372652699 | erot = 14.0693010157328 | epot = -116.126112398458 | etot = -84.1119741174554 +867000 ekin = 18.2732015455461 | erot = 13.244034526719 | epot = -115.888005802281 | etot = -84.3707697300162 +868000 ekin = 18.2849597704299 | erot = 12.9928912198279 | epot = -115.682028470573 | etot = -84.4041774803151 +869000 ekin = 17.7524383551921 | erot = 12.0043148955387 | epot = -115.581878837995 | etot = -85.8251255872641 +870000 ekin = 18.12155333597 | erot = 11.1888007724603 | epot = -115.508894436749 | etot = -86.1985403283188 +871000 ekin = 18.7002477332545 | erot = 11.3537342736374 | epot = -115.469320490239 | etot = -85.4153384833468 +872000 ekin = 18.3281851410687 | erot = 11.3049334382773 | epot = -115.522508538055 | etot = -85.8893899587089 +873000 ekin = 18.9326956575937 | erot = 11.6721180224957 | epot = -115.602256457199 | etot = -84.9974427771099 +874000 ekin = 18.8522970516783 | erot = 11.911050725311 | epot = -115.846744057966 | etot = -85.0833962809767 +875000 ekin = 18.4229796561767 | erot = 11.8729396239959 | epot = -116.074179417696 | etot = -85.7782601375235 +876000 ekin = 18.7082371539651 | erot = 12.516865025384 | epot = -116.343864328932 | etot = -85.1187621495826 +877000 ekin = 18.3022205400887 | erot = 13.6432909766226 | epot = -116.743995963962 | etot = -84.7984844472511 +878000 ekin = 18.6015825941817 | erot = 13.8971846266847 | epot = -117.366355702891 | etot = -84.867588482025 +879000 ekin = 17.9525634287373 | erot = 12.9414239809514 | epot = -118.014864660128 | etot = -87.120877250439 +880000 ekin = 18.3766039136358 | erot = 14.5500115107006 | epot = -118.764298269044 | etot = -85.8376828447072 +881000 ekin = 17.262513355404 | erot = 14.9536600733876 | epot = -119.565385720242 | etot = -87.3492122914507 +882000 ekin = 16.7762235931364 | erot = 14.5097084376052 | epot = -120.289225623202 | etot = -89.0032935924604 +883000 ekin = 15.8395576604101 | erot = 15.8361420619882 | epot = -120.824117258563 | etot = -89.148417536165 +884000 ekin = 15.5937774075175 | erot = 13.8227021338877 | epot = -121.099783610957 | etot = -91.6833040695522 +885000 ekin = 14.9813853737919 | erot = 13.3756451967454 | epot = -121.078780185378 | etot = -92.7217496148406 +886000 ekin = 14.5031068301856 | erot = 13.5060136353071 | epot = -120.843158893017 | etot = -92.8340384275241 +887000 ekin = 14.6650536360114 | erot = 13.7553660443201 | epot = -120.357347236274 | etot = -91.9369275559425 +888000 ekin = 14.1759873663133 | erot = 14.4716353583819 | epot = -119.759474461657 | etot = -91.1118517369617 +889000 ekin = 14.1111904475878 | erot = 12.7620258712917 | epot = -119.106732143149 | etot = -92.2335158242697 +890000 ekin = 13.5338966496054 | erot = 14.264867338732 | epot = -118.366576823951 | etot = -90.567812835614 +891000 ekin = 12.589910875445 | erot = 16.09351402541 | epot = -117.697261254063 | etot = -89.0138363532079 +892000 ekin = 12.367696657161 | erot = 14.8343112464362 | epot = -117.114979792313 | etot = -89.9129718887153 +893000 ekin = 11.8888199540295 | erot = 15.5619355677984 | epot = -116.569736465347 | etot = -89.1189809435189 +894000 ekin = 12.0695922005297 | erot = 14.1768659854505 | epot = -116.193015287478 | etot = -89.9465571014977 +895000 ekin = 12.0137012689767 | erot = 14.7176843341314 | epot = -116.049279411988 | etot = -89.3178938088798 +896000 ekin = 12.0457177984029 | erot = 15.0690385660324 | epot = -116.226063999879 | etot = -89.1113076354438 +897000 ekin = 11.9649944708071 | erot = 16.7585652239991 | epot = -116.547901475597 | etot = -87.8243417807911 +898000 ekin = 12.4125505791435 | erot = 16.0288167842045 | epot = -116.877747709982 | etot = -88.4363803466339 +899000 ekin = 12.7913647101517 | erot = 16.2599665436297 | epot = -117.22389856283 | etot = -88.1725673090489 +900000 ekin = 12.7213203733162 | erot = 15.9346879561939 | epot = -117.525910997654 | etot = -88.8699026681444 +901000 ekin = 13.3925140460675 | erot = 13.0898105027757 | epot = -117.79105806064 | etot = -91.3087335117963 +902000 ekin = 13.5974591701383 | erot = 12.6629036844613 | epot = -118.166495804444 | etot = -91.9061329498441 +903000 ekin = 13.8239248106963 | erot = 12.9097445050843 | epot = -118.503808290443 | etot = -91.7701389746622 +904000 ekin = 13.9003237222555 | erot = 12.7187951249901 | epot = -118.954435028969 | etot = -92.3353161817234 +905000 ekin = 13.8484759023217 | erot = 14.4414990804685 | epot = -119.555904078968 | etot = -91.2659290961777 +906000 ekin = 14.0709567230086 | erot = 17.1395182144883 | epot = -120.256597236867 | etot = -89.0461222993702 +907000 ekin = 13.0525497710419 | erot = 17.0435686835159 | epot = -120.833284821664 | etot = -90.7371663671067 +908000 ekin = 13.5011032375864 | erot = 17.4068087159159 | epot = -121.378539430815 | etot = -90.4706274773124 +909000 ekin = 13.0477752122483 | erot = 17.3551032189452 | epot = -121.944468320843 | etot = -91.5415898896497 +910000 ekin = 13.0734564213323 | erot = 17.7240098890034 | epot = -122.455605036845 | etot = -91.6581387265093 +911000 ekin = 12.9549554196173 | erot = 18.5309639253154 | epot = -122.885520670757 | etot = -91.3996013258247 +912000 ekin = 12.9071827432122 | erot = 19.3038132220738 | epot = -123.295755441277 | etot = -91.0847594759915 +913000 ekin = 12.873639651769 | erot = 17.6447968514768 | epot = -123.591389017518 | etot = -93.0729525142721 +914000 ekin = 13.2090327600462 | erot = 18.6146303397366 | epot = -123.77613155181 | etot = -91.9524684520271 +915000 ekin = 13.7372183863305 | erot = 16.6833035864293 | epot = -123.924888819256 | etot = -93.5043668464961 +916000 ekin = 13.3061011890743 | erot = 15.5577380665692 | epot = -124.029742172947 | etot = -95.1659029173032 +917000 ekin = 12.890908113948 | erot = 15.6377285599624 | epot = -124.171723385822 | etot = -95.6430867119113 +918000 ekin = 13.2538313269488 | erot = 15.4177757921272 | epot = -124.357165714437 | etot = -95.6855585953608 +919000 ekin = 14.0444948242936 | erot = 15.0452292964814 | epot = -124.576101947629 | etot = -95.4863778268544 +920000 ekin = 14.0410127504381 | erot = 13.9634869300633 | epot = -124.738136118335 | etot = -96.7336364378338 +921000 ekin = 14.1551987065811 | erot = 12.3941306059594 | epot = -125.088498782391 | etot = -98.5391694698508 +922000 ekin = 14.2276920732135 | erot = 15.0327547601353 | epot = -125.526288759493 | etot = -96.2658419261437 +923000 ekin = 14.3552438210034 | erot = 14.1363941405235 | epot = -126.12829028672 | etot = -97.6366523251935 +924000 ekin = 14.5041705296654 | erot = 15.9619253409903 | epot = -126.843033999763 | etot = -96.3769381291074 +925000 ekin = 14.5400944209119 | erot = 17.4997296566513 | epot = -127.507177319307 | etot = -95.4673532417434 +926000 ekin = 14.6046327805672 | erot = 17.1373142992145 | epot = -128.134692034914 | etot = -96.392744955132 +927000 ekin = 14.6215715719242 | erot = 16.8724972360635 | epot = -128.740987589665 | etot = -97.2469187816775 +928000 ekin = 14.6396595729414 | erot = 17.1396439909469 | epot = -129.209041498762 | etot = -97.4297379348733 +929000 ekin = 13.808814016571 | erot = 18.5482425791424 | epot = -129.59969540295 | etot = -97.2426388072368 +930000 ekin = 13.3703713100728 | erot = 18.6606507891562 | epot = -129.760150362545 | etot = -97.7291282633159 +931000 ekin = 13.1805297982085 | erot = 19.545741585529 | epot = -129.743156282366 | etot = -97.0168848986289 +932000 ekin = 13.2649592845646 | erot = 17.8574402167804 | epot = -129.645087354661 | etot = -98.5226878533157 +933000 ekin = 12.9607863802779 | erot = 16.307893445402 | epot = -129.63857938217 | etot = -100.36989955649 +934000 ekin = 12.4022727576482 | erot = 17.8774718578769 | epot = -129.637637094327 | etot = -99.3578924788016 +935000 ekin = 12.2995741285428 | erot = 14.8343045174739 | epot = -129.628654926379 | etot = -102.494776280362 +936000 ekin = 12.3522202641654 | erot = 13.1781575590471 | epot = -129.751598147133 | etot = -104.221220323921 +937000 ekin = 12.8178813976735 | erot = 13.3255184079132 | epot = -130.052677130556 | etot = -103.90927732497 +938000 ekin = 13.6621340607039 | erot = 15.3154449818888 | epot = -130.403259068065 | etot = -101.425680025473 +939000 ekin = 14.2055416406367 | erot = 15.7669887777399 | epot = -130.71799989098 | etot = -100.745469472603 +940000 ekin = 14.6172332568569 | erot = 15.1413456776972 | epot = -130.980505941845 | etot = -101.221927007291 +941000 ekin = 14.7993386129929 | erot = 12.9776335555139 | epot = -131.272247687568 | etot = -103.495275519061 +942000 ekin = 15.5335296614623 | erot = 14.077753507083 | epot = -131.64827113102 | etot = -102.036987962475 +943000 ekin = 15.8153674520153 | erot = 13.8900929959998 | epot = -132.104615249043 | etot = -102.399154801027 +944000 ekin = 15.995840679904 | erot = 13.2503963107949 | epot = -132.383467447975 | etot = -103.137230457276 +945000 ekin = 16.9506733718874 | erot = 13.0128057924875 | epot = -132.814341083772 | etot = -102.850861919398 +946000 ekin = 17.2683330453948 | erot = 12.2206111801736 | epot = -133.190147697266 | etot = -103.701203471697 +947000 ekin = 18.2654627390238 | erot = 12.607864411813 | epot = -133.437356622139 | etot = -102.564029471302 +948000 ekin = 18.9247564734275 | erot = 10.7958947548298 | epot = -133.491427845306 | etot = -103.770776617049 +949000 ekin = 19.0156199461051 | erot = 10.4720682695147 | epot = -133.362034264067 | etot = -103.874346048447 +950000 ekin = 18.6246087033182 | erot = 13.6364514367478 | epot = -133.04549769442 | etot = -100.784437554354 +951000 ekin = 18.6927083514433 | erot = 13.6661715172821 | epot = -132.47325327942 | etot = -100.114373410695 +952000 ekin = 18.3844441390729 | erot = 13.8860557825372 | epot = -131.51579451266 | etot = -99.2452945910494 +953000 ekin = 17.8871996339964 | erot = 15.3325866197267 | epot = -130.276129986655 | etot = -97.0563437329319 +954000 ekin = 16.8413865084877 | erot = 14.9334765987234 | epot = -128.903833142085 | etot = -97.1289700348742 +955000 ekin = 15.7491647284399 | erot = 13.5522552230972 | epot = -127.637147734617 | etot = -98.3357277830796 +956000 ekin = 15.0316123603932 | erot = 13.0118712405706 | epot = -126.594426180261 | etot = -98.5509425792974 +957000 ekin = 13.9511166207686 | erot = 12.8079283002139 | epot = -125.829517110607 | etot = -99.0704721896241 +958000 ekin = 13.3400958629755 | erot = 12.8632040396806 | epot = -125.202163021613 | etot = -98.9988631189573 +959000 ekin = 12.3250795668259 | erot = 12.4564269151362 | epot = -124.933673005766 | etot = -100.152166523804 +960000 ekin = 11.692935434419 | erot = 13.0608145327809 | epot = -124.894940531961 | etot = -100.141190564761 +961000 ekin = 11.1176175414437 | erot = 14.4883300738387 | epot = -124.970867463286 | etot = -99.3649198480031 +962000 ekin = 10.411109427009 | erot = 16.3322519853867 | epot = -125.234118963607 | etot = -98.4907575512117 +963000 ekin = 9.3402588646206 | erot = 16.0988706764342 | epot = -125.397678792901 | etot = -99.9585492518461 +964000 ekin = 9.16866022508975 | erot = 17.2216753836534 | epot = -125.348930629784 | etot = -98.9585950210411 +965000 ekin = 8.68918272510296 | erot = 17.3709063020777 | epot = -125.23288520793 | etot = -99.1727961807491 +966000 ekin = 8.81826896074676 | erot = 14.5745151863203 | epot = -125.032911211113 | etot = -101.640127064046 +967000 ekin = 8.9569030293131 | erot = 14.2045669524529 | epot = -124.84250103047 | etot = -101.681031048704 +968000 ekin = 9.54853320838666 | erot = 13.2723352951195 | epot = -124.74515666583 | etot = -101.924288162324 +969000 ekin = 9.4502437687464 | erot = 14.3945740263151 | epot = -124.682399280719 | etot = -100.837581485658 +970000 ekin = 9.21873366215398 | erot = 13.9996220324049 | epot = -124.744791785532 | etot = -101.526436090974 +971000 ekin = 9.99365012208013 | erot = 12.832841266649 | epot = -125.082193628276 | etot = -102.255702239547 +972000 ekin = 10.8531518844497 | erot = 10.1692890940719 | epot = -125.661646459223 | etot = -104.639205480702 +973000 ekin = 12.2157559658085 | erot = 10.8538801407932 | epot = -126.544527982808 | etot = -103.474891876206 +974000 ekin = 12.8260432549802 | erot = 10.3799360087168 | epot = -127.611569187676 | etot = -104.405589923979 +975000 ekin = 13.6580394236602 | erot = 11.9432331482014 | epot = -128.916385945886 | etot = -103.315113374025 +976000 ekin = 14.9533034244138 | erot = 13.0781940579022 | epot = -130.386531138976 | etot = -102.35503365666 +977000 ekin = 16.1302157200235 | erot = 11.728247443694 | epot = -131.809854533652 | etot = -103.951391369934 +978000 ekin = 17.4131006781175 | erot = 12.2883320926868 | epot = -133.127724933689 | etot = -103.426292162884 +979000 ekin = 18.3408340925242 | erot = 12.638307739685 | epot = -134.299556644019 | etot = -103.32041481181 +980000 ekin = 18.486099268637 | erot = 11.4553544827387 | epot = -135.258651277385 | etot = -105.31719752601 +981000 ekin = 18.3977271567707 | erot = 10.6940239109833 | epot = -135.863204035817 | etot = -106.771452968063 +982000 ekin = 18.264195125121 | erot = 11.8519030299459 | epot = -136.325677964425 | etot = -106.209579809358 +983000 ekin = 18.2336771349386 | erot = 11.5789339214239 | epot = -136.608013715885 | etot = -106.795402659523 +984000 ekin = 18.0795330780538 | erot = 10.8886569682827 | epot = -136.787086300594 | etot = -107.818896254257 +985000 ekin = 18.3215007661408 | erot = 11.1826156263063 | epot = -136.893675411741 | etot = -107.389559019294 +986000 ekin = 18.9278184735634 | erot = 10.2084663205533 | epot = -136.842552426241 | etot = -107.706267632124 +987000 ekin = 19.2070490323178 | erot = 10.3450839761618 | epot = -136.728820076786 | etot = -107.176687068307 +988000 ekin = 19.3393384968811 | erot = 13.1094542662134 | epot = -136.487574308696 | etot = -104.038781545602 +989000 ekin = 18.8692607694595 | erot = 10.804304167891 | epot = -136.128710512953 | etot = -106.455145575602 +990000 ekin = 19.1296994352489 | erot = 11.0871442087597 | epot = -135.566590211579 | etot = -105.349746567571 +991000 ekin = 19.2058799885993 | erot = 10.5863233864291 | epot = -134.828724859505 | etot = -105.036521484476 +992000 ekin = 18.6626052074925 | erot = 9.94438664060896 | epot = -134.114003323149 | etot = -105.507011475048 +993000 ekin = 18.2986732324755 | erot = 12.5751167790973 | epot = -133.457845849078 | etot = -102.584055837505 +994000 ekin = 18.9118804426949 | erot = 16.3587861176306 | epot = -132.884788625388 | etot = -97.6141220650621 +995000 ekin = 18.8780869759588 | erot = 14.201731801613 | epot = -132.323032403657 | etot = -99.243213626085 +996000 ekin = 19.0405880064438 | erot = 12.7388574752212 | epot = -131.843357344105 | etot = -100.06391186244 +997000 ekin = 18.2614854697624 | erot = 12.4531767028895 | epot = -131.423862770818 | etot = -100.709200598166 +998000 ekin = 17.4819080210013 | erot = 11.3300069724737 | epot = -130.959892229695 | etot = -102.14797723622 +999000 ekin = 17.0511128282761 | erot = 11.8922913066054 | epot = -130.533301683943 | etot = -101.589897549061 +1000000 ekin = 16.4176868113516 | erot = 10.505891115617 | epot = -130.086633390017 | etot = -103.163055463049 + 1000000 367.18625 -134.96443 4.8777959 -113.66895 -0.029625089 39304000 +Loop time of 26.4037 on 4 procs for 1000000 steps with 16 atoms + +Performance: 55.825 ns/day, 0.430 hours/ns, 37873.477 timesteps/s, 605.976 katom-step/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.0347 | 10.957 | 16.143 | 93.9 | 41.50 +Bond | 0.3256 | 0.38079 | 0.42679 | 6.8 | 1.44 +Neigh | 0.021142 | 0.021313 | 0.021466 | 0.1 | 0.08 +Comm | 5.5113 | 11.003 | 14.141 | 100.0 | 41.67 +Output | 0.091898 | 0.097995 | 0.11134 | 2.5 | 0.37 +Modify | 1.3872 | 1.6961 | 1.9792 | 21.0 | 6.42 +Other | | 2.247 | | | 8.51 + +Nlocal: 4 ave 6 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 12 ave 14 max 10 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 26.25 ave 67 max 8 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 105 +Ave neighs/atom = 6.5625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:26 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/data.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/data.duplex1 new file mode 100644 index 0000000000..a368cef424 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -2.8740969069282687 -3.723118600434732 5.494693518792015 1 1 1.0016462505133576 0 0 0 +2 2 -2.7379071878387986 -6.079929519421481 10.066032484018534 1 1 1.0016462505133576 0 0 0 +3 3 -1.110437385073819 -7.791537941948432 13.848676172779387 1 1 1.0016462505133576 0 0 0 +4 4 1.4306089998272526 -8.354886654263622 17.79828313773629 1 1 1.0016462505133576 0 0 0 +5 1 3.9498326729322186 -6.646891787969407 20.657842369456382 1 1 1.0016462505133576 0 0 0 +6 4 -3.801540967989063 0.7719150486872158 21.01300417274477 2 1 1.0016462505133576 0 0 0 +7 1 -0.287657468030243 1.787063409177335 17.702181979507532 2 1 1.0016462505133576 0 0 0 +8 2 2.8086617684512323 1.5040732709582532 14.656350509768911 2 1 1.0016462505133576 0 0 0 +9 3 5.165059071666839 0.3988634556159852 10.50699529001116 2 1 1.0016462505133576 0 0 0 +10 4 6.817789789050184 -3.1038996716078557 8.419212766646357 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.0015993537866009029 -0.000680681865016988 -0.00014678467473993874 1.3034875452014287 -0.6725260292370423 1.5263182328899618 +2 0.0008422431968202534 -0.0002471920411024751 0.0007894382186365997 -0.32615096872390803 -0.0034351199136194157 -0.9136220137417161 +3 -0.0011446153381118452 0.00041850425643063176 -0.00045926941555484915 1.7184317758530245 2.6050996986101502 -0.47065934236730145 +4 -0.0011077496385743138 0.0002472924939324634 -0.00034633314311123244 -0.5778245520276679 1.752085001878762 -0.24048635097513535 +5 0.0004072478403200556 -0.0012804934445473403 0.0008610591638760516 0.23142339993018143 0.3972766524238825 1.363641236078021 +6 0.00017968178785700138 -0.00024308968845109275 0.00014280408309295725 0.1704955558294103 -1.3525913126172677 1.5501424653239764 +7 -4.108556803115003e-05 0.00023724044475488887 -0.00013843701960263193 0.7809156374181498 -2.1218743676572576 0.2975087875146955 +8 -0.00035835254321313353 0.0008579277312926632 0.0019500603503724006 -0.711656157643413 -2.0351916264105014 -0.7613827970610736 +9 -0.0008730894357027041 -0.00039026927657647716 0.0002796967510539106 -1.193834703375802 1.023301140813147 -1.8342354268493246 +10 0.0009421885758929626 -0.0005326396944231774 0.0006296458639527654 -0.24420734152643714 1.5633648178267814 0.6376075187926279 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 9.999999997766462 9.999999997766462 9.999999997766462 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 new file mode 100644 index 0000000000..0cf9f2f12e --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 @@ -0,0 +1,71 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * oxdna_real.cgdna +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv oxdna_real.cgdna +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 oxdna_real.cgdna +pair_coeff * * oxdna/hbond seqav oxdna_real.cgdna +pair_coeff 1 4 oxdna/hbond seqav oxdna_real.cgdna +pair_coeff 2 3 oxdna/hbond seqav oxdna_real.cgdna +pair_coeff * * oxdna/xstk oxdna_real.cgdna +pair_coeff * * oxdna/coaxstk oxdna_real.cgdna + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..7a84803893 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 @@ -0,0 +1,1113 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + 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 = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna.real with DATE: 2024-04-26 +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 +Reading oxdna potential (excv) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxdna.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, 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 +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8452930576477 | etot = -54.4566354061166 +Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.414328 2.5690347 -71.23842 -0.031164648 39304000 +1000 ekin = 6.43820748574479 | erot = 17.3362209220524 | epot = -78.2310638156466 | etot = -54.4566354078494 +2000 ekin = 6.25962687713456 | erot = 17.7614973153003 | epot = -78.4777596014537 | etot = -54.4566354090188 +3000 ekin = 6.07700448778501 | erot = 18.0349390575316 | epot = -78.5685789546716 | etot = -54.456635409355 +4000 ekin = 5.8974424369014 | erot = 18.1444655563221 | epot = -78.4985434019985 | etot = -54.456635408775 +5000 ekin = 5.72921495795424 | erot = 18.0898135345449 | epot = -78.2756638999 | etot = -54.4566354074009 +6000 ekin = 5.58102962967708 | erot = 17.881890737865 | epot = -77.9195557730913 | etot = -54.4566354055493 +7000 ekin = 5.46083564262923 | erot = 17.5394365844241 | epot = -77.4569076305333 | etot = -54.45663540348 +8000 ekin = 5.37466374419903 | erot = 17.0860544650629 | epot = -76.9173536106644 | etot = -54.4566354014025 +9000 ekin = 5.32595754281569 | erot = 16.5482852541262 | epot = -76.3308781963659 | etot = -54.456635399424 +10000 ekin = 5.31554676342217 | erot = 15.954413846903 | epot = -75.7265960077926 | etot = -54.4566353974674 +11000 ekin = 5.34211698054867 | erot = 15.3332614944559 | epot = -75.132013870846 | etot = -54.4566353958413 +12000 ekin = 5.4028703847121 | erot = 14.711083423083 | epot = -74.5705892022628 | etot = -54.4566353944677 +13000 ekin = 5.49411526233304 | erot = 14.1110915850693 | epot = -74.0618422408422 | etot = -54.4566353934398 +14000 ekin = 5.61166305682735 | erot = 13.5517399019593 | epot = -73.6200383516251 | etot = -54.4566353928384 +15000 ekin = 5.75104953856985 | erot = 13.0453199784599 | epot = -73.2530049096301 | etot = -54.4566353926003 +16000 ekin = 5.90767197595959 | erot = 12.5986167018215 | epot = -72.9629240705716 | etot = -54.4566353927906 +17000 ekin = 6.07693584949005 | erot = 12.2121424091128 | epot = -72.7457136520755 | etot = -54.4566353934727 +18000 ekin = 6.25447802454937 | erot = 11.8809715590397 | epot = -72.5920849774634 | etot = -54.4566353938743 +19000 ekin = 6.43644156574384 | erot = 11.5970868983705 | epot = -72.4901638588709 | etot = -54.4566353947565 +20000 ekin = 6.61975078718414 | erot = 11.3493268347887 | epot = -72.425713017461 | etot = -54.4566353954882 +21000 ekin = 6.80231654537078 | erot = 11.1279852357805 | epot = -72.386937177108 | etot = -54.4566353959567 +22000 ekin = 6.9831066603949 | erot = 10.9264899080746 | epot = -72.3662319645787 | etot = -54.4566353961091 +23000 ekin = 7.16204136914421 | erot = 10.7423471683524 | epot = -72.3610239334525 | etot = -54.4566353959559 +24000 ekin = 7.33971202276034 | erot = 10.5772893708791 | epot = -72.3736367892022 | etot = -54.4566353955627 +25000 ekin = 7.51694389098066 | erot = 10.4366021288186 | epot = -72.4101814148955 | etot = -54.4566353950963 +26000 ekin = 7.69428547961004 | erot = 10.3277743414164 | epot = -72.4786952155962 | etot = -54.4566353945698 +27000 ekin = 7.87150355456813 | erot = 10.2597385959261 | epot = -72.5878775446635 | etot = -54.4566353941693 +28000 ekin = 8.04704621231786 | erot = 10.2410408314318 | epot = -72.7447224377789 | etot = -54.4566353940292 +29000 ekin = 8.21759311371839 | erot = 10.2782069424415 | epot = -72.9524354504287 | etot = -54.4566353942689 +30000 ekin = 8.37773815926491 | erot = 10.3742402092555 | epot = -73.2086137634984 | etot = -54.456635394978 +31000 ekin = 8.5199063606362 | erot = 10.5273635253434 | epot = -73.5039052821707 | etot = -54.4566353961911 +32000 ekin = 8.63465075757977 | erot = 10.7302372452279 | epot = -73.8215234006618 | etot = -54.4566353978541 +33000 ekin = 8.71148242170727 | erot = 10.9699568578568 | epot = -74.1380746793619 | etot = -54.4566353997978 +34000 ekin = 8.74030401673698 | erot = 11.2291118958906 | epot = -74.4260513143637 | etot = -54.4566354017361 +35000 ekin = 8.71331738120299 | erot = 11.4879439611373 | epot = -74.6578967456838 | etot = -54.4566354033435 +36000 ekin = 8.62700768065711 | erot = 11.7272655611848 | epot = -74.8109086460864 | etot = -54.4566354042445 +37000 ekin = 8.48360459165237 | erot = 11.9311379268697 | epot = -74.8713779230666 | etot = -54.4566354045445 +38000 ekin = 8.29146113848086 | erot = 12.0877506878432 | epot = -74.8358472300852 | etot = -54.4566354037611 +39000 ekin = 8.06413250091548 | erot = 12.1939343847315 | epot = -74.7147022878414 | etot = -54.4566354021944 +40000 ekin = 7.81835387769382 | erot = 12.2536662217391 | epot = -74.5286554998782 | etot = -54.4566354004452 +41000 ekin = 7.57154460494701 | erot = 12.2737017000962 | epot = -74.3018817037925 | etot = -54.4566353987493 +42000 ekin = 7.33953370634719 | erot = 12.2616149193725 | epot = -74.0577840229955 | etot = -54.4566353972758 +43000 ekin = 7.13480148719636 | erot = 12.225151124624 | epot = -73.8165880080345 | etot = -54.4566353962141 +44000 ekin = 6.96550034046731 | erot = 12.1705709864264 | epot = -73.5927067224915 | etot = -54.4566353955978 +45000 ekin = 6.83524619732669 | erot = 12.1023709627624 | epot = -73.3942525554551 | etot = -54.456635395366 +46000 ekin = 6.74354326448599 | erot = 12.0237258448777 | epot = -73.2239045047616 | etot = -54.456635395398 +47000 ekin = 6.68665553239008 | erot = 11.9373578617833 | epot = -73.0806487897222 | etot = -54.4566353955488 +48000 ekin = 6.6587160612366 | erot = 11.846339390239 | epot = -72.9616908473448 | etot = -54.4566353958692 +49000 ekin = 6.65288529208964 | erot = 11.7537905708822 | epot = -72.8633112588598 | etot = -54.456635395888 +50000 ekin = 6.66236602673449 | erot = 11.665645731731 | epot = -72.7846471541946 | etot = -54.4566353957291 +51000 ekin = 6.68111338468324 | erot = 11.5899588724776 | epot = -72.7277076525689 | etot = -54.4566353954081 +52000 ekin = 6.70418283073615 | erot = 11.5360342718571 | epot = -72.6968524975893 | etot = -54.456635394996 +53000 ekin = 6.72772596002091 | erot = 11.5133896479182 | epot = -72.6977510025407 | etot = -54.4566353946016 +54000 ekin = 6.74871529529379 | erot = 11.5307308739651 | epot = -72.7360815636092 | etot = -54.4566353943504 +55000 ekin = 6.76452000506484 | erot = 11.5943437358561 | epot = -72.8154991352817 | etot = -54.4566353943608 +56000 ekin = 6.77244089755462 | erot = 11.7063368897022 | epot = -72.9354131819766 | etot = -54.4566353947198 +57000 ekin = 6.76933125218943 | erot = 11.8641785052103 | epot = -73.0901451528759 | etot = -54.4566353954762 +58000 ekin = 6.75138787630661 | erot = 12.0602581117046 | epot = -73.2682813846362 | etot = -54.456635396625 +59000 ekin = 6.71417211137041 | erot = 12.2820346405452 | epot = -73.4528421500119 | etot = -54.4566353980963 +60000 ekin = 6.65291138937908 | erot = 12.5128606065824 | epot = -73.6224073957182 | etot = -54.4566353997567 +61000 ekin = 6.56310936735918 | erot = 12.7334757971162 | epot = -73.7532205658841 | etot = -54.4566354014088 +62000 ekin = 6.4414673896219 | erot = 12.9241153784064 | epot = -73.8222181708359 | etot = -54.4566354028076 +63000 ekin = 6.28706349170015 | erot = 13.0670025811129 | epot = -73.810701476737 | etot = -54.456635403924 +64000 ekin = 6.10266894647869 | erot = 13.1477550766291 | epot = -73.7070594271612 | etot = -54.4566354040534 +65000 ekin = 5.89591961177536 | erot = 13.159243189225 | epot = -73.5117982043027 | etot = -54.4566354033024 +66000 ekin = 5.67987986272269 | erot = 13.1031941166757 | epot = -73.2397093810288 | etot = -54.4566354016304 +67000 ekin = 5.47247153600003 | erot = 12.989279234259 | epot = -72.9183861696828 | etot = -54.4566353994238 +68000 ekin = 5.29472138366934 | erot = 12.8325717552519 | epot = -72.5839285358223 | etot = -54.4566353969011 +69000 ekin = 5.16838664772545 | erot = 12.6515520795185 | epot = -72.2765741217863 | etot = -54.4566353945424 +70000 ekin = 5.11229587755514 | erot = 12.4645483617671 | epot = -72.0334796321543 | etot = -54.456635392832 +71000 ekin = 5.13861822273185 | erot = 12.2861550396877 | epot = -71.8814086546626 | etot = -54.456635392243 +72000 ekin = 5.2491977626994 | erot = 12.1240996085004 | epot = -71.8299327640264 | etot = -54.4566353928266 +73000 ekin = 5.43492595011745 | erot = 11.9780482590895 | epot = -71.8696096036143 | etot = -54.4566353944073 +74000 ekin = 5.67784516722635 | erot = 11.8411405072589 | epot = -71.9756210710801 | etot = -54.4566353965948 +75000 ekin = 5.95413179780696 | erot = 11.7025554045187 | epot = -72.1133226012198 | etot = -54.4566353988942 +76000 ekin = 6.23821902238384 | erot = 11.550835238765 | epot = -72.2456896619949 | etot = -54.456635400846 +77000 ekin = 6.50672473640332 | erot = 11.3769509006249 | epot = -72.3403110391631 | etot = -54.4566354021349 +78000 ekin = 6.74134494190867 | erot = 11.1763190057829 | epot = -72.3742993503321 | etot = -54.4566354026406 +79000 ekin = 6.93029998725147 | erot = 10.9493831098248 | epot = -72.3363184995039 | etot = -54.4566354024276 +80000 ekin = 7.06837455802669 | erot = 10.7008607206279 | epot = -72.2258706803373 | etot = -54.4566354016827 +81000 ekin = 7.15592612862585 | erot = 10.4381578436614 | epot = -72.05071937292 | etot = -54.4566354006327 +82000 ekin = 7.19737523755897 | erot = 10.1696204752438 | epot = -71.8236311122793 | etot = -54.4566353994766 +83000 ekin = 7.19964138072357 | erot = 9.90319185133895 | epot = -71.559468630406 | etot = -54.4566353983435 +84000 ekin = 7.17082378076055 | erot = 9.64576283606949 | epot = -71.2732220141216 | etot = -54.4566353972916 +85000 ekin = 7.11924100547637 | erot = 9.40319183444012 | epot = -70.9790682362424 | etot = -54.4566353963259 +86000 ekin = 7.05280646949636 | erot = 9.18075710620515 | epot = -70.6901989711303 | etot = -54.4566353954288 +87000 ekin = 6.97865213852011 | erot = 8.98373783121374 | epot = -70.4190253643139 | etot = -54.45663539458 +88000 ekin = 6.9029074524998 | erot = 8.8178750532503 | epot = -70.1774178995232 | etot = -54.4566353937731 +89000 ekin = 6.83056643684682 | erot = 8.68957621789659 | epot = -69.9767780477612 | etot = -54.4566353930177 +90000 ekin = 6.76540803039367 | erot = 8.6058366061046 | epot = -69.8278800288353 | etot = -54.456635392337 +91000 ekin = 6.70995822419681 | erot = 8.57392290473256 | epot = -69.7405165206917 | etot = -54.4566353917624 +92000 ekin = 6.66549387606452 | erot = 8.60089293174941 | epot = -69.7230221991425 | etot = -54.4566353913285 +93000 ekin = 6.63209392240901 | erot = 8.69302362042091 | epot = -69.7817529338986 | etot = -54.4566353910687 +94000 ekin = 6.6087387957867 | erot = 8.85520324232614 | epot = -69.9205774291257 | etot = -54.4566353910128 +95000 ekin = 6.5934554231299 | erot = 9.08998001249973 | epot = -70.1400708268608 | etot = -54.4566353912311 +96000 ekin = 6.58349816402809 | erot = 9.39670336712944 | epot = -70.4368369228354 | etot = -54.4566353916779 +97000 ekin = 6.57557086190993 | erot = 9.7723203542983 | epot = -70.8045266085995 | etot = -54.4566353923912 +98000 ekin = 6.56607746070853 | erot = 10.2103280886839 | epot = -71.233040942761 | etot = -54.4566353933686 +99000 ekin = 6.55139785883141 | erot = 10.700518875157 | epot = -71.7085521285789 | etot = -54.4566353945905 +100000 ekin = 6.52819744721324 | erot = 11.2290265012434 | epot = -72.2138593444663 | etot = -54.4566353960097 +101000 ekin = 6.49377694354442 | erot = 11.778744418072 | epot = -72.7291567591596 | etot = -54.4566353975432 +102000 ekin = 6.44645975182924 | erot = 12.3302092947474 | epot = -73.2333044456467 | etot = -54.4566353990701 +103000 ekin = 6.38599188040475 | erot = 12.8629861678417 | epot = -73.7056134486881 | etot = -54.4566354004416 +104000 ekin = 6.31389917689188 | erot = 13.3574827218747 | epot = -74.1280173002654 | etot = -54.4566354014988 +105000 ekin = 6.23372050746404 | erot = 13.7969365030789 | epot = -74.4872924127827 | etot = -54.4566354022397 +106000 ekin = 6.15161195850931 | erot = 14.1683082609505 | epot = -74.7765556218299 | etot = -54.45663540237 +107000 ekin = 6.07599644252674 | erot = 14.4651582362835 | epot = -74.9977900809679 | etot = -54.4566354021577 +108000 ekin = 6.01224980359744 | erot = 14.6879762973639 | epot = -75.1568615023395 | etot = -54.4566354013782 +109000 ekin = 5.96718055298343 | erot = 14.8435302087046 | epot = -75.2673461618523 | etot = -54.4566354001642 +110000 ekin = 5.94906585806739 | erot = 14.9433946245219 | epot = -75.3490958813021 | etot = -54.4566353987129 +111000 ekin = 5.96692254396596 | erot = 15.0017732632798 | epot = -75.4253312044835 | etot = -54.4566353972378 +112000 ekin = 6.02963894580686 | erot = 15.0332002745137 | epot = -75.5194746162464 | etot = -54.4566353959258 +113000 ekin = 6.14472749189881 | erot = 15.0506190089295 | epot = -75.6519818961823 | etot = -54.456635395354 +114000 ekin = 6.31294119125893 | erot = 15.0641400294536 | epot = -75.8337166157274 | etot = -54.4566353950148 +115000 ekin = 6.53170723497726 | erot = 15.0810976270015 | epot = -76.0694402570575 | etot = -54.4566353950787 +116000 ekin = 6.79565473868378 | erot = 15.1058873747025 | epot = -76.3581775089288 | etot = -54.4566353955425 +117000 ekin = 7.09589353296915 | erot = 15.1399747310401 | epot = -76.6925036604113 | etot = -54.4566353964021 +118000 ekin = 7.42010913176814 | erot = 15.1818878453243 | epot = -77.0586323747378 | etot = -54.4566353976454 +119000 ekin = 7.75291308545885 | erot = 15.2271156041089 | epot = -77.436664088802 | etot = -54.4566353992342 +120000 ekin = 8.07655694001114 | erot = 15.2680755527864 | epot = -77.8012678938754 | etot = -54.4566354010778 +121000 ekin = 8.37209283452514 | erot = 15.2944252034468 | epot = -78.1231534409902 | etot = -54.4566354030182 +122000 ekin = 8.62097203571359 | erot = 15.2939565964172 | epot = -78.3715640369608 | etot = -54.45663540483 +123000 ekin = 8.80691805373849 | erot = 15.2541302313802 | epot = -78.5176836913811 | etot = -54.4566354062624 +124000 ekin = 8.91774775140848 | erot = 15.1640393169121 | epot = -78.5384224754137 | etot = -54.4566354070931 +125000 ekin = 8.94673865107599 | erot = 15.0163758445777 | epot = -78.4197499028408 | etot = -54.4566354071871 +126000 ekin = 8.89353504113546 | erot = 14.8103810343862 | epot = -78.1605514820978 | etot = -54.4566354065761 +127000 ekin = 8.76295715660914 | erot = 14.5505246086874 | epot = -77.7701171706756 | etot = -54.4566354053791 +128000 ekin = 8.56412338279211 | erot = 14.2447148868085 | epot = -77.2654736732317 | etot = -54.456635403631 +129000 ekin = 8.30999977775241 | erot = 13.9056008475438 | epot = -76.6722360268308 | etot = -54.4566354015347 +130000 ekin = 8.01598983357869 | erot = 13.5489784634635 | epot = -76.0216036963406 | etot = -54.4566353992984 +131000 ekin = 7.69860752663267 | erot = 13.191973628217 | epot = -75.3472165519593 | etot = -54.4566353971097 +132000 ekin = 7.37433696937952 | erot = 12.8512990204963 | epot = -74.682271384997 | etot = -54.4566353951211 +133000 ekin = 7.05872362614925 | erot = 12.5417941515422 | epot = -74.0571531711344 | etot = -54.4566353934429 +134000 ekin = 6.76570888198983 | erot = 12.2753542959273 | epot = -73.4976985700582 | etot = -54.4566353921411 +135000 ekin = 6.50719363731297 | erot = 12.0602549647526 | epot = -73.0240839933233 | etot = -54.4566353912577 +136000 ekin = 6.29279008475018 | erot = 11.9007669358432 | epot = -72.6501924113932 | etot = -54.4566353907998 +137000 ekin = 6.1297097827656 | erot = 11.797057630299 | epot = -72.3834028038282 | etot = -54.4566353907636 +138000 ekin = 6.02274351233274 | erot = 11.7455123962494 | epot = -72.2248912997163 | etot = -54.4566353911342 +139000 ekin = 5.97430404723505 | erot = 11.7390412107215 | epot = -72.1699806498505 | etot = -54.456635391894 +140000 ekin = 5.98449840319398 | erot = 11.7661921151461 | epot = -72.2073259113408 | etot = -54.4566353930008 +141000 ekin = 6.05122402382853 | erot = 11.8123445028326 | epot = -72.3202039210611 | etot = -54.4566353944 +142000 ekin = 6.17031735772835 | erot = 11.860441511122 | epot = -72.4873942648628 | etot = -54.4566353960124 +143000 ekin = 6.33577810129533 | erot = 11.8919671618459 | epot = -72.6843806606519 | etot = -54.4566353975106 +144000 ekin = 6.5400911832184 | erot = 11.8891339130634 | epot = -72.8858604955073 | etot = -54.4566353992254 +145000 ekin = 6.7746586664194 | erot = 11.8352952468181 | epot = -73.0665893139994 | etot = -54.4566354007619 +146000 ekin = 7.03032727827686 | erot = 11.7160091899344 | epot = -73.2029718703323 | etot = -54.456635402121 +147000 ekin = 7.29660189209642 | erot = 11.5221059419086 | epot = -73.2753432368926 | etot = -54.4566354028876 +148000 ekin = 7.56407690493304 | erot = 11.2503448019254 | epot = -73.2710571099655 | etot = -54.4566354031071 +149000 ekin = 7.82544292003207 | erot = 10.9039979828621 | epot = -73.1860763056619 | etot = -54.4566354027677 +150000 ekin = 8.07517324147418 | erot = 10.4929858681079 | epot = -73.0247945114893 | etot = -54.4566354019072 +151000 ekin = 8.30975251519227 | erot = 10.0330103746793 | epot = -72.7993982905126 | etot = -54.4566354006411 +152000 ekin = 8.52766332329262 | erot = 9.54393934171969 | epot = -72.5282380641322 | etot = -54.4566353991199 +153000 ekin = 8.72913641124913 | erot = 9.04783809538959 | epot = -72.2336099041494 | etot = -54.4566353975106 +154000 ekin = 8.91570927168975 | erot = 8.56693447900063 | epot = -71.9392791466627 | etot = -54.4566353959723 +155000 ekin = 9.08966068414512 | erot = 8.12178607637931 | epot = -71.6680821551646 | etot = -54.4566353946402 +156000 ekin = 9.25339893961253 | erot = 7.72982624258095 | epot = -71.4398605758094 | etot = -54.4566353936159 +157000 ekin = 9.40888952795375 | erot = 7.40436483126651 | epot = -71.2698897521795 | etot = -54.4566353929592 +158000 ekin = 9.5571792388578 | erot = 7.15403664791566 | epot = -71.1678512794925 | etot = -54.456635392719 +159000 ekin = 9.69792111012153 | erot = 6.98265633604475 | epot = -71.1372128390505 | etot = -54.4566353928842 +160000 ekin = 9.82919776336752 | erot = 6.88943769583961 | epot = -71.1752708526347 | etot = -54.4566353934276 +161000 ekin = 9.94745815557448 | erot = 6.8695239744895 | epot = -71.2736175243542 | etot = -54.4566353942902 +162000 ekin = 10.0476105552154 | erot = 6.9148102338052 | epot = -71.4190561844078 | etot = -54.4566353953872 +163000 ekin = 10.1232836123728 | erot = 7.01503930069488 | epot = -71.5949583096737 | etot = -54.4566353966061 +164000 ekin = 10.1672576282715 | erot = 7.15913239145111 | epot = -71.7830254175365 | etot = -54.4566353978139 +165000 ekin = 10.1720616886924 | erot = 7.33667115267699 | epot = -71.9653682402348 | etot = -54.4566353988654 +166000 ekin = 10.130718189882 | erot = 7.53939136045688 | epot = -72.1267449499592 | etot = -54.4566353996203 +167000 ekin = 10.0375906740833 | erot = 7.76248640952837 | epot = -72.2567124835719 | etot = -54.4566353999602 +168000 ekin = 9.88925393885932 | erot = 8.00550722627944 | epot = -72.3513965649499 | etot = -54.4566353998111 +169000 ekin = 9.68526445659958 | erot = 8.27264999921095 | epot = -72.4145498549766 | etot = -54.4566353991661 +170000 ekin = 9.42867794111905 | erot = 8.57229328100177 | epot = -72.4576066202142 | etot = -54.4566353980934 +171000 ekin = 9.12616910816985 | erot = 8.91577619747958 | epot = -72.4985807023847 | etot = -54.4566353967353 +172000 ekin = 8.78767440912354 | erot = 9.31557620898523 | epot = -72.5598860133921 | etot = -54.4566353952833 +173000 ekin = 8.4308902629603 | erot = 9.78404466318918 | epot = -72.6715703175844 | etot = -54.4566353914349 +174000 ekin = 8.08808636305844 | erot = 10.330351924278 | epot = -72.8750736787358 | etot = -54.4566353913993 +175000 ekin = 7.76683289792752 | erot = 10.9528766887196 | epot = -73.1763449782723 | etot = -54.4566353916252 +176000 ekin = 7.47165533673879 | erot = 11.6455953906608 | epot = -73.5738861195206 | etot = -54.456635392121 +177000 ekin = 7.20644207982112 | erot = 12.3989755240462 | epot = -74.0620529967131 | etot = -54.4566353928457 +178000 ekin = 6.974264785072 | erot = 13.2002588275757 | epot = -74.6311590065932 | etot = -54.4566353939455 +179000 ekin = 6.77739061781459 | erot = 14.034248956954 | epot = -75.2682749696791 | etot = -54.4566353949105 +180000 ekin = 6.61743414637729 | erot = 14.8862774181217 | epot = -75.9603469603612 | etot = -54.4566353958622 +181000 ekin = 6.49561144162321 | erot = 15.7407037445572 | epot = -76.6929505832098 | etot = -54.4566353970295 +182000 ekin = 6.41305807095974 | erot = 16.5823414720904 | epot = -77.4520349408826 | etot = -54.4566353978324 +183000 ekin = 6.37104675400492 | erot = 17.3988622631936 | epot = -78.2265444157012 | etot = -54.4566353985027 +184000 ekin = 6.37106698283056 | erot = 18.1794275278873 | epot = -79.0071299097852 | etot = -54.4566353990674 +185000 ekin = 6.41462378113363 | erot = 18.9143606927346 | epot = -79.7856198734752 | etot = -54.456635399607 +186000 ekin = 6.50261133383222 | erot = 19.594459796067 | epot = -80.5537065301622 | etot = -54.456635400263 +187000 ekin = 6.63422049770368 | erot = 20.2099561332676 | epot = -81.3008120321885 | etot = -54.4566354012172 +188000 ekin = 6.80553106495261 | erot = 20.7492823612707 | epot = -82.0114488288671 | etot = -54.4566354026438 +189000 ekin = 7.00817768191868 | erot = 21.1980708186845 | epot = -82.6628839052196 | etot = -54.4566354046164 +190000 ekin = 7.22864796075227 | erot = 21.5390297894768 | epot = -83.2243131572579 | etot = -54.4566354070288 +191000 ekin = 7.44767622618309 | erot = 21.7493732842278 | epot = -83.6536849211036 | etot = -54.4566354106927 +192000 ekin = 7.64121438364656 | erot = 21.8048177890285 | epot = -83.9026675850786 | etot = -54.4566354124035 +193000 ekin = 7.78824892260135 | erot = 21.6992058928577 | epot = -83.9440902285495 | etot = -54.4566354130904 +194000 ekin = 7.87254337485893 | erot = 21.4376021938463 | epot = -83.7667809811825 | etot = -54.4566354124772 +195000 ekin = 7.88497345911822 | erot = 21.0375935324407 | epot = -83.3792024018217 | etot = -54.4566354102629 +196000 ekin = 7.82453658225029 | erot = 20.5298119321328 | epot = -82.8109839217733 | etot = -54.4566354073902 +197000 ekin = 7.69767210841892 | erot = 19.9508117348117 | epot = -82.1051192473244 | etot = -54.4566354040938 +198000 ekin = 7.51634139122171 | erot = 19.3371432855414 | epot = -81.3101200775114 | etot = -54.4566354007483 +199000 ekin = 7.29564803023476 | erot = 18.7233240020312 | epot = -80.4756074302768 | etot = -54.4566353980108 +200000 ekin = 7.05166010690528 | erot = 18.1350524779765 | epot = -79.6433479808066 | etot = -54.4566353959248 +201000 ekin = 6.79981173468669 | erot = 17.5880304600562 | epot = -78.8444775892921 | etot = -54.4566353945492 +202000 ekin = 6.55389933641572 | erot = 17.0888778993458 | epot = -78.0994126296097 | etot = -54.4566353938482 +203000 ekin = 6.32553919621666 | erot = 16.6360378263834 | epot = -77.4182124163434 | etot = -54.4566353937433 +204000 ekin = 6.12389632660999 | erot = 16.221171795851 | epot = -76.8017035165982 | etot = -54.4566353941373 +205000 ekin = 5.95555200640865 | erot = 15.8307416505747 | epot = -76.2429290519105 | etot = -54.4566353949271 +206000 ekin = 5.82446904491665 | erot = 15.4476864597757 | epot = -75.7287909006854 | etot = -54.456635395993 +207000 ekin = 5.73208912867472 | erot = 15.0532400346064 | epot = -75.2419645604691 | etot = -54.4566353971881 +208000 ekin = 5.67762302906586 | erot = 14.6289641823334 | epot = -74.7632226097333 | etot = -54.4566353983341 +209000 ekin = 5.65855387682243 | erot = 14.1589879691225 | epot = -74.2741772451824 | etot = -54.4566353992374 +210000 ekin = 5.67127672991725 | erot = 13.6322671582814 | epot = -73.7601792879283 | etot = -54.4566353997296 +211000 ekin = 5.71170069345446 | erot = 13.0444908839479 | epot = -73.2128269771113 | etot = -54.456635399709 +212000 ekin = 5.77562712092918 | erot = 12.3991887587334 | epot = -72.6314512788358 | etot = -54.4566353991733 +213000 ekin = 5.85883014811268 | erot = 11.7077170437804 | epot = -72.0231825901061 | etot = -54.456635398213 +214000 ekin = 5.95693715945621 | erot = 10.9880856586527 | epot = -71.4016582150861 | etot = -54.4566353969771 +215000 ekin = 6.06530009270273 | erot = 10.2628764798217 | epot = -70.7848119681606 | etot = -54.4566353956361 +216000 ekin = 6.17899119913878 | erot = 9.55666412395529 | epot = -70.1922907174477 | etot = -54.4566353943536 +217000 ekin = 6.29291855291586 | erot = 8.89336715125219 | epot = -69.64292109744 | etot = -54.4566353932719 +218000 ekin = 6.40196857726006 | erot = 8.29389599676029 | epot = -69.1524999665188 | etot = -54.4566353924985 +219000 ekin = 6.50110173408261 | erot = 7.77437623954087 | epot = -68.7321133657201 | etot = -54.4566353920966 +220000 ekin = 6.58540342133091 | erot = 7.34511996775883 | epot = -68.3871587811671 | etot = -54.4566353920774 +221000 ekin = 6.65014690325897 | erot = 7.01039395844385 | epot = -68.1171762541011 | etot = -54.4566353923982 +222000 ekin = 6.69092576193417 | erot = 6.76891043700557 | epot = -67.9164715919184 | etot = -54.4566353929786 +223000 ekin = 6.70387621884996 | erot = 6.61487073126029 | epot = -67.77538234382 | etot = -54.4566353937098 +224000 ekin = 6.6859658221945 | erot = 6.53933741261809 | epot = -67.6819386292908 | etot = -54.4566353944782 +225000 ekin = 6.63529509868518 | erot = 6.53169516027476 | epot = -67.6236256540922 | etot = -54.4566353951323 +226000 ekin = 6.55134622983674 | erot = 6.58124861354781 | epot = -67.5892302390912 | etot = -54.4566353957066 +227000 ekin = 6.43512582373462 | erot = 6.6778633909886 | epot = -67.5696246108205 | etot = -54.4566353960973 +228000 ekin = 6.28919825971956 | erot = 6.81242105498751 | epot = -67.5582547110045 | etot = -54.4566353962974 +229000 ekin = 6.11758034386912 | erot = 6.97737322344776 | epot = -67.5515889636427 | etot = -54.4566353963259 +230000 ekin = 5.92553219663261 | erot = 7.1666772772129 | epot = -67.5488448700593 | etot = -54.4566353962138 +231000 ekin = 5.71928874368776 | erot = 7.37558258297039 | epot = -67.5515067226485 | etot = -54.4566353959904 +232000 ekin = 5.50576904745089 | erot = 7.60029005185252 | epot = -67.5626944950135 | etot = -54.4566353957101 +233000 ekin = 5.29228522016845 | erot = 7.83763848257108 | epot = -67.5865590981304 | etot = -54.4566353953909 +234000 ekin = 5.08626778915082 | erot = 8.0849723575554 | epot = -67.627875541769 | etot = -54.4566353950628 +235000 ekin = 4.89496149390685 | erot = 8.33993380345756 | epot = -67.6915306921237 | etot = -54.4566353947593 +236000 ekin = 4.725107662887 | erot = 8.60023942152078 | epot = -67.7819824789196 | etot = -54.4566353945118 +237000 ekin = 4.58266891059204 | erot = 8.863520450285 | epot = -67.9028247552286 | etot = -54.4566353943516 +238000 ekin = 4.47254352856373 | erot = 9.12714914792354 | epot = -68.0563280707913 | etot = -54.456635394304 +239000 ekin = 4.39832589608058 | erot = 9.38815494537381 | epot = -68.2431162358326 | etot = -54.4566353943782 +240000 ekin = 4.36214482372772 | erot = 9.64329675760556 | epot = -68.4620769758964 | etot = -54.4566353945632 +241000 ekin = 4.36460414736016 | erot = 9.88932905774899 | epot = -68.7105685999353 | etot = -54.4566353948261 +242000 ekin = 4.40483557566032 | erot = 10.123401279054 | epot = -68.9848722498437 | etot = -54.4566353951294 +243000 ekin = 4.48065587113318 | erot = 10.3436288280301 | epot = -69.2809200945657 | etot = -54.4566353954024 +244000 ekin = 4.58880538052794 | erot = 10.5497091929702 | epot = -69.5951499691048 | etot = -54.4566353956067 +245000 ekin = 4.72523059106075 | erot = 10.7433050692471 | epot = -69.925171056014 | etot = -54.4566353957062 +246000 ekin = 4.88536596035895 | erot = 10.9281953102942 | epot = -70.2701966663515 | etot = -54.4566353956983 +247000 ekin = 5.06437032892622 | erot = 11.1100753168529 | epot = -70.6310810413878 | etot = -54.4566353956087 +248000 ekin = 5.2572803931489 | erot = 11.2959779038021 | epot = -71.0098936924448 | etot = -54.4566353954938 +249000 ekin = 5.4590578306858 | erot = 11.4933498885016 | epot = -71.4090431146237 | etot = -54.4566353954363 +250000 ekin = 5.6645272689396 | erot = 11.7088807610481 | epot = -71.8300434255194 | etot = -54.4566353955318 +251000 ekin = 5.86822964772049 | erot = 11.9472357725875 | epot = -72.2721008161787 | etot = -54.4566353958707 +252000 ekin = 6.06424926084265 | erot = 12.2098996244356 | epot = -72.7307842817964 | etot = -54.4566353965181 +253000 ekin = 6.24611969949079 | erot = 12.4943889560454 | epot = -73.1971440530269 | etot = -54.4566353974907 +254000 ekin = 6.4068657770421 | erot = 12.7940520504516 | epot = -73.6575532262015 | etot = -54.4566353987078 +255000 ekin = 6.53934545678292 | erot = 13.0988013252432 | epot = -74.0947821820346 | etot = -54.4566354000085 +256000 ekin = 6.63702718994521 | erot = 13.3967890648194 | epot = -74.4904516559583 | etot = -54.4566354011937 +257000 ekin = 6.69481406277413 | erot = 13.676395236133 | epot = -74.8278447009719 | etot = -54.4566354020648 +258000 ekin = 6.70987363015967 | erot = 13.9283274305685 | epot = -75.0948364631916 | etot = -54.4566354024634 +259000 ekin = 6.68224111902895 | erot = 14.1473011903233 | epot = -75.2861777117026 | etot = -54.4566354023504 +260000 ekin = 6.6149121085381 | erot = 14.3326259136799 | epot = -75.4041734240351 | etot = -54.4566354018171 +261000 ekin = 6.51341628163524 | erot = 14.4874368525599 | epot = -75.4574885351826 | etot = -54.4566354009875 +262000 ekin = 6.38501100285347 | erot = 14.6175606151456 | epot = -75.459207018044 | etot = -54.4566354000449 +263000 ekin = 6.23771961613877 | erot = 14.7299444235434 | epot = -75.4242994388567 | etot = -54.4566353991745 +264000 ekin = 6.07941608333398 | erot = 14.8311371615597 | epot = -75.3671886433855 | etot = -54.4566353984918 +265000 ekin = 5.91710326790405 | erot = 14.926199726942 | epot = -75.2999383929275 | etot = -54.4566353980815 +266000 ekin = 5.75646622878407 | erot = 15.017979690906 | epot = -75.231081317672 | etot = -54.4566353979818 +267000 ekin = 5.60176709254115 | erot = 15.106656765002 | epot = -75.1650592557273 | etot = -54.4566353981841 +268000 ekin = 5.45614222906146 | erot = 15.189616158016 | epot = -75.1023937856933 | etot = -54.4566353986158 +269000 ekin = 5.32233940193201 | erot = 15.2616013239986 | epot = -75.0405761254131 | etot = -54.4566353994824 +270000 ekin = 5.20386526321306 | erot = 15.313412678491 | epot = -74.9739133416087 | etot = -54.4566353999047 +271000 ekin = 5.10636511575734 | erot = 15.3371670926589 | epot = -74.9001676083476 | etot = -54.4566353999314 +272000 ekin = 5.03883267753818 | erot = 15.3275595144062 | epot = -74.8230275914628 | etot = -54.4566353995184 +273000 ekin = 5.01408540358722 | erot = 15.2821242951832 | epot = -74.7528450973462 | etot = -54.4566353985758 +274000 ekin = 5.04781979148557 | erot = 15.2024861316973 | epot = -74.7069413204901 | etot = -54.4566353973072 +275000 ekin = 5.15587366097677 | erot = 15.0944379866221 | epot = -74.70694704358 | etot = -54.4566353959811 +276000 ekin = 5.35005421474681 | erot = 14.9659067954328 | epot = -74.7725964054904 | etot = -54.4566353953107 +277000 ekin = 5.63375697520957 | erot = 14.823836281555 | epot = -74.9142286522973 | etot = -54.4566353955328 +278000 ekin = 5.99906841359137 | erot = 14.6726954109903 | epot = -75.1283992213119 | etot = -54.4566353967302 +279000 ekin = 6.42677541448493 | erot = 14.5136733620313 | epot = -75.3970841751191 | etot = -54.4566353986028 +280000 ekin = 6.88949881397351 | erot = 14.3457690850598 | epot = -75.6919032996898 | etot = -54.4566354006565 +281000 ekin = 7.35667779023817 | erot = 14.1678579049843 | epot = -75.9811710982574 | etot = -54.4566354030349 +282000 ekin = 7.79883836993533 | erot = 13.9783154933866 | epot = -76.2337892675062 | etot = -54.4566354041843 +283000 ekin = 8.19321965983707 | erot = 13.7803017892201 | epot = -76.4301568535012 | etot = -54.456635404444 +284000 ekin = 8.52580258151993 | erot = 13.5821927274771 | epot = -76.5646307128671 | etot = -54.4566354038701 +285000 ekin = 8.79108509960225 | erot = 13.3960919484842 | epot = -76.6438124507659 | etot = -54.4566354026794 +286000 ekin = 8.99063008546271 | erot = 13.2361528285313 | epot = -76.6834183151731 | etot = -54.4566354011791 +287000 ekin = 9.13077921529744 | erot = 13.1164348721714 | epot = -76.7038494871523 | etot = -54.4566353996835 +288000 ekin = 9.22018153921085 | erot = 13.0487287839798 | epot = -76.7255457216523 | etot = -54.4566353984616 +289000 ekin = 9.26763004982218 | erot = 13.0407273170634 | epot = -76.7649927645828 | etot = -54.4566353976972 +290000 ekin = 9.28050533355007 | erot = 13.094833692554 | epot = -76.8319744235714 | etot = -54.4566353974674 +291000 ekin = 9.26393617617635 | erot = 13.2077741770249 | epot = -76.9283457509549 | etot = -54.4566353977536 +292000 ekin = 9.22062696895226 | erot = 13.3710137562639 | epot = -77.0482761236745 | etot = -54.4566353984584 +293000 ekin = 9.15118773751663 | erot = 13.5717951426594 | epot = -77.1796182796241 | etot = -54.4566353994481 +294000 ekin = 9.05474970264756 | erot = 13.7942987417177 | epot = -77.3056838449919 | etot = -54.4566354006267 +295000 ekin = 8.92966682643982 | erot = 14.0208093015831 | epot = -77.4071115298357 | etot = -54.4566354018128 +296000 ekin = 8.7741774127974 | erot = 14.233571023826 | epot = -77.4643838395654 | etot = -54.4566354029419 +297000 ekin = 8.58698226598697 | erot = 14.4154370340303 | epot = -77.4590547039531 | etot = -54.4566354039359 +298000 ekin = 8.36775865344638 | erot = 14.5506208496152 | epot = -77.3750149077777 | etot = -54.456635404716 +299000 ekin = 8.11762616774706 | erot = 14.6254987182126 | epot = -77.1997602911624 | etot = -54.4566354052028 +300000 ekin = 7.83954023620354 | erot = 14.6294629242916 | epot = -76.9256385658176 | etot = -54.4566354053225 +301000 ekin = 7.53854212204199 | erot = 14.5557510868048 | epot = -76.5509286138768 | etot = -54.45663540503 +302000 ekin = 7.22177736042479 | erot = 14.4020878566552 | epot = -76.0805006213996 | etot = -54.4566354043196 +303000 ekin = 6.89822321248548 | erot = 14.1709638782383 | epot = -75.5258224939627 | etot = -54.4566354032389 +304000 ekin = 6.57813083858624 | erot = 13.869444626723 | epot = -74.9042108671878 | etot = -54.4566354018786 +305000 ekin = 6.27226349854785 | erot = 13.5085175341593 | epot = -74.2374164330628 | etot = -54.4566354003557 +306000 ekin = 5.99106804508633 | erot = 13.1021011111619 | epot = -73.5498045550381 | etot = -54.4566353987898 +307000 ekin = 5.74393176217476 | erot = 12.6659083209143 | epot = -72.8664754803728 | etot = -54.4566353972837 +308000 ekin = 5.53864569893524 | erot = 12.2163535665821 | epot = -72.2116346614262 | etot = -54.4566353959089 +309000 ekin = 5.38113513069927 | erot = 11.7694200620306 | epot = -71.6071905875238 | etot = -54.4566353947939 +310000 ekin = 5.27545873877789 | erot = 11.3397497111436 | epot = -71.0718438437192 | etot = -54.4566353937978 +311000 ekin = 5.22395041073499 | erot = 10.9408344797135 | epot = -70.6214202834639 | etot = -54.4566353930154 +312000 ekin = 5.22743903848066 | erot = 10.5841016939956 | epot = -70.2681761249448 | etot = -54.4566353924685 +313000 ekin = 5.28546710256986 | erot = 10.2783241765307 | epot = -70.0204266712923 | etot = -54.4566353921918 +314000 ekin = 5.39643142780609 | erot = 10.0290048888872 | epot = -69.8820717089236 | etot = -54.4566353922303 +315000 ekin = 5.55762409515259 | erot = 9.83776650484665 | epot = -69.8520259926243 | etot = -54.4566353926251 +316000 ekin = 5.76519532362118 | erot = 9.70186120840598 | epot = -69.9236919254295 | etot = -54.4566353934023 +317000 ekin = 6.01409543293347 | erot = 9.61396213871344 | epot = -70.0846929662005 | etot = -54.4566353945536 +318000 ekin = 6.29807297065393 | erot = 9.562417609845 | epot = -70.3171259765173 | etot = -54.4566353960184 +319000 ekin = 6.60980622314066 | erot = 9.53213013021435 | epot = -70.5985717510309 | etot = -54.4566353976759 +320000 ekin = 6.94122281960071 | erot = 9.50614507367243 | epot = -70.9040032926193 | etot = -54.4566353993461 +321000 ekin = 7.28401648903376 | erot = 9.46788297195031 | epot = -71.208534861796 | etot = -54.4566354008119 +322000 ekin = 7.63030660902787 | erot = 9.40373715745484 | epot = -71.4906791683421 | etot = -54.4566354018594 +323000 ekin = 7.97332122461268 | erot = 9.30554772849007 | epot = -71.7355043554331 | etot = -54.4566354023304 +324000 ekin = 8.30794457963839 | erot = 9.17235846962826 | epot = -71.936938451434 | etot = -54.4566354021673 +325000 ekin = 8.63098140949704 | erot = 9.0109566441418 | epot = -72.0985734550708 | etot = -54.456635401432 +326000 ekin = 8.94105719146754 | erot = 8.83498929956515 | epot = -72.232681891326 | etot = -54.4566354002933 +327000 ekin = 9.2381710054864 | erot = 8.66283136635324 | epot = -72.3576377708286 | etot = -54.4566353989889 +328000 ekin = 9.52300348811516 | erot = 8.5146834839797 | epot = -72.4943223698687 | etot = -54.4566353977739 +329000 ekin = 9.79612481313629 | erot = 8.40948710595072 | epot = -72.6622473159659 | etot = -54.4566353968789 +330000 ekin = 10.0572432527195 | erot = 8.362163518333 | epot = -72.876042167532 | etot = -54.4566353964795 +331000 ekin = 10.3046041371655 | erot = 8.38150606119571 | epot = -73.1427455950476 | etot = -54.4566353966864 +332000 ekin = 10.5346182384524 | erot = 8.46889046679764 | epot = -73.4601441027809 | etot = -54.4566353975309 +333000 ekin = 10.7417838215593 | erot = 8.61787963653054 | epot = -73.8162988570504 | etot = -54.4566353989605 +334000 ekin = 10.9189661695317 | erot = 8.81478419867269 | epot = -74.1903857690307 | etot = -54.4566354008263 +335000 ekin = 11.0580923139754 | erot = 9.0402445035637 | epot = -74.5549722204231 | etot = -54.456635402884 +336000 ekin = 11.1512758054914 | erot = 9.27184425622304 | epot = -74.8797554665151 | etot = -54.4566354048006 +337000 ekin = 11.192283410668 | erot = 9.48758788095734 | epot = -75.1365066978345 | etot = -54.4566354062091 +338000 ekin = 11.1781049966217 | erot = 9.66977867524164 | epot = -75.3045190786432 | etot = -54.4566354067799 +339000 ekin = 11.110253074136 | erot = 9.80853289682954 | epot = -75.3754213772802 | etot = -54.4566354063147 +340000 ekin = 10.9953916139861 | erot = 9.90404205087864 | epot = -75.3560690696778 | etot = -54.4566354048131 +341000 ekin = 10.8450335653197 | erot = 9.96690251907776 | epot = -75.2685714868785 | etot = -54.456635402481 +342000 ekin = 10.6743190321388 | erot = 10.0163513349014 | epot = -75.1473057667194 | etot = -54.4566353996792 +343000 ekin = 10.5001667181513 | erot = 10.0768603504225 | epot = -75.0336624654006 | etot = -54.4566353968268 +344000 ekin = 10.3392423699624 | erot = 10.1739542078182 | epot = -74.9698319720972 | etot = -54.4566353943167 +345000 ekin = 10.2061520845065 | erot = 10.3301605013023 | epot = -74.9929479782598 | etot = -54.4566353924511 +346000 ekin = 10.112097481429 | erot = 10.5617272299193 | epot = -75.1304601027765 | etot = -54.4566353914282 +347000 ekin = 10.0640336630298 | erot = 10.8763584969767 | epot = -75.3970275513628 | etot = -54.4566353913564 +348000 ekin = 10.0642411405127 | erot = 11.2719278614799 | epot = -75.7928043942644 | etot = -54.4566353922718 +349000 ekin = 10.1101933212636 | erot = 11.7360295300956 | epot = -76.3028582455116 | etot = -54.4566353941525 +350000 ekin = 10.1946552474004 | erot = 12.2463088365559 | epot = -76.8975994808581 | etot = -54.4566353969019 +351000 ekin = 10.306045543854 | erot = 12.7716910290039 | epot = -77.5343719731872 | etot = -54.4566354003293 +352000 ekin = 10.4291816280409 | erot = 13.2747779707954 | epot = -78.1605950029443 | etot = -54.456635404108 +353000 ekin = 10.5465535663497 | erot = 13.7156648337578 | epot = -78.718853807879 | etot = -54.4566354077714 +354000 ekin = 10.6401856668561 | erot = 14.0571283974516 | epot = -79.1539494750733 | etot = -54.4566354107656 +355000 ekin = 10.6939351373282 | erot = 14.2705585631452 | epot = -79.421129113035 | etot = -54.4566354125615 +356000 ekin = 10.6958108467941 | erot = 14.3413604466876 | epot = -79.4938067062911 | etot = -54.4566354128094 +357000 ekin = 10.639721828255 | erot = 14.2722433045623 | epot = -79.3686005442783 | etot = -54.456635411461 +358000 ekin = 10.5263737986249 | erot = 14.0832351439808 | epot = -79.0662443502861 | etot = -54.4566354076805 +359000 ekin = 10.3671285162277 | erot = 13.8092183812893 | epot = -78.6329823019411 | etot = -54.4566354044241 +360000 ekin = 10.17316577932 | erot = 13.4915210097222 | epot = -78.1213221900177 | etot = -54.4566354009755 +361000 ekin = 9.95567993138924 | erot = 13.1714056563713 | epot = -77.5837209856608 | etot = -54.4566353979003 +362000 ekin = 9.72639985071429 | erot = 12.8842804433114 | epot = -77.067315689619 | etot = -54.4566353955933 +363000 ekin = 9.49607796369749 | erot = 12.6551764253519 | epot = -76.6078897832975 | etot = -54.456635394248 +364000 ekin = 9.27360822633292 | erot = 12.4965538445838 | epot = -76.2267974647912 | etot = -54.4566353938744 +365000 ekin = 9.0656878434669 | erot = 12.4083291366445 | epot = -75.9306523744536 | etot = -54.4566353943422 +366000 ekin = 8.87683460603669 | erot = 12.3796974185334 | epot = -75.7131674199994 | etot = -54.4566353954294 +367000 ekin = 8.7096167114834 | erot = 12.3921806495176 | epot = -75.5584327578787 | etot = -54.4566353968777 +368000 ekin = 8.56493490850766 | erot = 12.4232160321889 | epot = -75.4447863391428 | etot = -54.4566353984462 +369000 ekin = 8.44226817634377 | erot = 12.4495921416358 | epot = -75.348495717927 | etot = -54.4566353999474 +370000 ekin = 8.33986053924033 | erot = 12.450192287463 | epot = -75.2466882279602 | etot = -54.4566354012569 +371000 ekin = 8.25489807014457 | erot = 12.4078154254081 | epot = -75.119348897848 | etot = -54.4566354022953 +372000 ekin = 8.1837680247658 | erot = 12.310190867959 | epot = -74.9505942957263 | etot = -54.4566354030015 +373000 ekin = 8.1224708952436 | erot = 12.1505028141942 | epot = -74.7296091127515 | etot = -54.4566354033137 +374000 ekin = 8.06687702985106 | erot = 11.927429705507 | epot = -74.4509421386789 | etot = -54.4566354033209 +375000 ekin = 8.0136053899695 | erot = 11.645430301628 | epot = -74.1156710942693 | etot = -54.4566354026719 +376000 ekin = 7.96102274026665 | erot = 11.3151262124852 | epot = -73.7327843543635 | etot = -54.4566354016116 +377000 ekin = 7.90863816659117 | erot = 10.9518631003599 | epot = -73.3171366672237 | etot = -54.4566354002726 +378000 ekin = 7.85683990183276 | erot = 10.5740091031991 | epot = -72.8874844038712 | etot = -54.4566353988393 +379000 ekin = 7.80642061178599 | erot = 10.2007165018144 | epot = -72.4637725111139 | etot = -54.4566353975135 +380000 ekin = 7.75811152743384 | erot = 9.8496139866053 | epot = -72.0643609104786 | etot = -54.4566353964394 +381000 ekin = 7.71654925828114 | erot = 9.53814492422012 | epot = -71.7113295774989 | etot = -54.4566353949976 +382000 ekin = 7.68451239863347 | erot = 9.27843266615603 | epot = -71.4195804598395 | etot = -54.45663539505 +383000 ekin = 7.65796830190889 | erot = 9.07311806362129 | epot = -71.1877217606714 | etot = -54.4566353951412 +384000 ekin = 7.63469818489458 | erot = 8.92246566923042 | epot = -71.0137992492274 | etot = -54.4566353951024 +385000 ekin = 7.61503891044967 | erot = 8.82614106516799 | epot = -70.8978153704589 | etot = -54.4566353948413 +386000 ekin = 7.60197533238529 | erot = 8.78441775442624 | epot = -70.8430284811966 | etot = -54.4566353943851 +387000 ekin = 7.60049226510599 | erot = 8.79836488560014 | epot = -70.8554925445896 | etot = -54.4566353938834 +388000 ekin = 7.61629032899055 | erot = 8.8689023697532 | epot = -70.9418280923105 | etot = -54.4566353935667 +389000 ekin = 7.65416483434698 | erot = 8.9950195746858 | epot = -71.1058198027103 | etot = -54.4566353936776 +390000 ekin = 7.71643785888504 | erot = 9.17173992639597 | epot = -71.3448131796954 | etot = -54.4566353944143 +391000 ekin = 7.80181238366649 | erot = 9.38839302764267 | epot = -71.6468408071618 | etot = -54.4566353958526 +392000 ekin = 7.90489923332247 | erot = 9.62796379831632 | epot = -71.9894984295676 | etot = -54.4566353979288 +393000 ekin = 8.01655002691858 | erot = 9.86772713454984 | epot = -72.3409125619011 | etot = -54.4566354004327 +394000 ekin = 8.12497584792011 | erot = 10.0812703662914 | epot = -72.662881617248 | etot = -54.4566354030366 +395000 ekin = 8.2174716208145 | erot = 10.2416533823477 | epot = -72.9157604085161 | etot = -54.4566354053539 +396000 ekin = 8.2824383224774 | erot = 10.3253672880818 | epot = -73.0644410175194 | etot = -54.4566354069602 +397000 ekin = 8.31132698802442 | erot = 10.3159962168273 | epot = -73.0839586125428 | etot = -54.456635407691 +398000 ekin = 8.30014555011519 | erot = 10.206120512026 | epot = -72.9629014694186 | etot = -54.4566354072774 +399000 ekin = 8.2502366708628 | erot = 9.99952429134871 | epot = -72.7063963681449 | etot = -54.4566354059334 +400000 ekin = 8.1681866367312 | erot = 9.70984792287219 | epot = -72.3346699633647 | etot = -54.4566354037613 +401000 ekin = 8.06443767762594 | erot = 9.35851558615808 | epot = -71.8795886650977 | etot = -54.4566354013137 +402000 ekin = 7.95182608081662 | erot = 8.97220739200882 | epot = -71.3806688712322 | etot = -54.4566353984067 +403000 ekin = 7.84544588741641 | erot = 8.57990607062258 | epot = -70.8819873536886 | etot = -54.4566353956496 +404000 ekin = 7.75991092033335 | erot = 8.20916918182752 | epot = -70.4257154955327 | etot = -54.4566353933718 +405000 ekin = 7.70721158904269 | erot = 7.88394698602643 | epot = -70.047793966617 | etot = -54.4566353915479 +406000 ekin = 7.69666260474901 | erot = 7.62282033660503 | epot = -69.7761183316813 | etot = -54.4566353903273 +407000 ekin = 7.7350040209002 | erot = 7.43821712170258 | epot = -69.6298565323385 | etot = -54.4566353897357 +408000 ekin = 7.82558122097257 | erot = 7.33626935411989 | epot = -69.6184859648542 | etot = -54.4566353897618 +409000 ekin = 7.96830915348111 | erot = 7.31687210469156 | epot = -69.7418166485681 | etot = -54.4566353903955 +410000 ekin = 8.15969424373301 | erot = 7.37386951086162 | epot = -69.9901991462101 | etot = -54.4566353916155 +411000 ekin = 8.39287612484659 | erot = 7.49540270153548 | epot = -70.3449142197616 | etot = -54.4566353933795 +412000 ekin = 8.65774455619527 | erot = 7.66457893931484 | epot = -70.7789588911044 | etot = -54.4566353955943 +413000 ekin = 8.94129116530325 | erot = 7.86068273350687 | epot = -71.258609296898 | etot = -54.4566353980879 +414000 ekin = 9.22842184777222 | erot = 8.06113294632612 | epot = -71.7461901946816 | etot = -54.4566354005832 +415000 ekin = 9.50339868561016 | erot = 8.24420492650161 | epot = -72.2042390148415 | etot = -54.4566354027298 +416000 ekin = 9.75183806738326 | erot = 8.39218393331151 | epot = -72.6006574048789 | etot = -54.4566354041842 +417000 ekin = 9.9628320827581 | erot = 8.49422554923714 | epot = -72.9136930367169 | etot = -54.4566354047217 +418000 ekin = 10.1305167323595 | erot = 8.54790138251185 | epot = -73.1350535191826 | etot = -54.4566354043112 +419000 ekin = 10.2545191073023 | erot = 8.55932055564976 | epot = -73.270475066081 | etot = -54.4566354031289 +420000 ekin = 10.3391601305845 | erot = 8.54147699792933 | epot = -73.3372725299946 | etot = -54.4566354014807 +421000 ekin = 10.3917847643115 | erot = 8.51147867525398 | epot = -73.3598988392543 | etot = -54.4566353996888 +422000 ekin = 10.4208099208918 | erot = 8.4877596621653 | epot = -73.3652049810802 | etot = -54.4566353980231 +423000 ekin = 10.4339704342082 | erot = 8.48766818012622 | epot = -73.3782740110689 | etot = -54.4566353967345 +424000 ekin = 10.4369827822117 | erot = 8.52566990469129 | epot = -73.4192880827333 | etot = -54.4566353958303 +425000 ekin = 10.4323601115191 | erot = 8.61251346626977 | epot = -73.5015091924224 | etot = -54.4566356146335 +426000 ekin = 10.1026717198751 | erot = 8.31096137628217 | epot = -72.8702682878912 | etot = -54.4566351917339 +427000 ekin = 10.5734553943682 | erot = 8.79632347543578 | epot = -73.8264144771792 | etot = -54.4566356073752 +428000 ekin = 10.6072422295385 | erot = 9.02803563913991 | epot = -74.0919131525333 | etot = -54.4566352838549 +429000 ekin = 10.5962603681844 | erot = 9.29488255867862 | epot = -74.3477782125074 | etot = -54.4566352856444 +430000 ekin = 10.5389594927131 | erot = 9.58934591829317 | epot = -74.5849406986421 | etot = -54.4566352876359 +431000 ekin = 10.4245953942776 | erot = 9.89238704681948 | epot = -74.7736177306457 | etot = -54.4566352895486 +432000 ekin = 10.245696886456 | erot = 10.1829761184383 | epot = -74.8853082959497 | etot = -54.4566352910554 +433000 ekin = 10.0003056146292 | erot = 10.4407089711134 | epot = -74.8976498775905 | etot = -54.456635291848 +434000 ekin = 9.69371342948773 | erot = 10.6486269472888 | epot = -74.7989756684881 | etot = -54.4566352917115 +435000 ekin = 9.33916315685611 | erot = 10.7956251646109 | epot = -74.5914236120697 | etot = -54.4566352906027 +436000 ekin = 8.95712875742735 | erot = 10.8778397412534 | epot = -74.2916037873504 | etot = -54.4566352886697 +437000 ekin = 8.57313769393175 | erot = 10.8986617406356 | epot = -73.9284347207896 | etot = -54.4566352862222 +438000 ekin = 8.21453260376657 | erot = 10.8674634356771 | epot = -73.5386313230875 | etot = -54.4566352836438 +439000 ekin = 7.90690315351327 | erot = 10.7975428309107 | epot = -73.1610812657124 | etot = -54.4566352812884 +440000 ekin = 7.6709950562787 | erot = 10.7039809990724 | epot = -72.8316113347451 | etot = -54.4566352793941 +441000 ekin = 7.52069557968595 | erot = 10.6019760377327 | epot = -72.5793068954817 | etot = -54.4566352780631 +442000 ekin = 7.46231680922547 | erot = 10.5058607974097 | epot = -72.4248128839192 | etot = -54.4566352772841 +443000 ekin = 7.49502555660675 | erot = 10.4286364553075 | epot = -72.3802972888998 | etot = -54.4566352769855 +444000 ekin = 7.61203666089189 | erot = 10.3816439307591 | epot = -72.4503158687455 | etot = -54.4566352770945 +445000 ekin = 7.80213707906526 | erot = 10.3740191034624 | epot = -72.6327914600963 | etot = -54.4566352775686 +446000 ekin = 8.05120889605329 | erot = 10.411793260142 | epot = -72.9196374345791 | etot = -54.4566352783837 +447000 ekin = 8.34362619155195 | erot = 10.4967971423188 | epot = -73.2970586134515 | etot = -54.4566352795808 +448000 ekin = 8.66322518430969 | erot = 10.6255592268213 | epot = -73.745419692246 | etot = -54.4566352811151 +449000 ekin = 8.99429132589985 | erot = 10.788857275459 | epot = -74.2397838842748 | etot = -54.456635282916 +450000 ekin = 9.32243048437278 | erot = 10.9721164674744 | epot = -74.7511822366959 | etot = -54.4566352848487 +451000 ekin = 9.63533692189911 | erot = 11.156756002054 | epot = -75.2487282106873 | etot = -54.4566352867343 +452000 ekin = 9.92346130381757 | erot = 11.3223196777254 | epot = -75.7024162699076 | etot = -54.4566352883646 +453000 ekin = 10.1805259141491 | erot = 11.4490169495349 | epot = -76.08617815326 | etot = -54.456635289576 +454000 ekin = 10.4037354722937 | erot = 11.5200589234786 | epot = -76.3804296860442 | etot = -54.4566352902719 +455000 ekin = 10.5935831355321 | erot = 11.5233067080518 | epot = -76.573525134034 | etot = -54.4566352904502 +456000 ekin = 10.7532212609292 | erot = 11.4519763299573 | epot = -76.661832881081 | etot = -54.4566352901944 +457000 ekin = 10.8874570866201 | erot = 11.304441066212 | epot = -76.6485334424715 | etot = -54.4566352896394 +458000 ekin = 11.0015355382719 | erot = 11.0834241212114 | epot = -76.541594948426 | etot = -54.4566352889428 +459000 ekin = 11.0999318012795 | erot = 10.7949138906133 | epot = -76.3514809801242 | etot = -54.4566352882314 +460000 ekin = 11.185377739659 | erot = 10.4471286620219 | epot = -76.0891416892845 | etot = -54.4566352876037 +461000 ekin = 11.258231340308 | erot = 10.0496701056143 | epot = -75.7645367330242 | etot = -54.4566352871019 +462000 ekin = 11.3163274976769 | erot = 9.61299797023347 | epot = -75.385960754631 | etot = -54.4566352867206 +463000 ekin = 11.3552632497945 | erot = 9.14812026271252 | epot = -74.9600187989452 | etot = -54.4566352864381 +464000 ekin = 11.3690273085563 | erot = 8.66637468807761 | epot = -74.4920372828284 | etot = -54.4566352861945 +465000 ekin = 11.3509265610548 | erot = 8.17938417024519 | epot = -73.9869460172089 | etot = -54.4566352859089 +466000 ekin = 11.2946971057441 | erot = 7.69907577472872 | epot = -73.4504081660039 | etot = -54.4566352855311 +467000 ekin = 11.1955035374656 | erot = 7.23752069346309 | epot = -72.8896595159555 | etot = -54.4566352850269 +468000 ekin = 11.050822539511 | erot = 6.80654240242827 | epot = -72.3140002263333 | etot = -54.4566352843941 +469000 ekin = 10.86114406671 | erot = 6.41707429380281 | epot = -71.7348536441655 | etot = -54.4566352836527 +470000 ekin = 10.6304433621366 | erot = 6.07835039051584 | epot = -71.1654290354893 | etot = -54.4566352828368 +471000 ekin = 10.3664443931402 | erot = 5.79710085709561 | epot = -70.6201805322111 | etot = -54.4566352819752 +472000 ekin = 10.0806478860474 | erot = 5.57696288908532 | epot = -70.1142460562275 | etot = -54.4566352810949 +473000 ekin = 9.78800246195651 | erot = 5.41826188422999 | epot = -69.6628996264136 | etot = -54.4566352802271 +474000 ekin = 9.50601286877946 | erot = 5.31820281474071 | epot = -69.2808509629562 | etot = -54.456635279436 +475000 ekin = 9.25312250159259 | erot = 5.27140899122385 | epot = -68.981166771632 | etot = -54.4566352788155 +476000 ekin = 9.04645385403574 | erot = 5.27070679329708 | epot = -68.7737959257985 | etot = -54.4566352784657 +477000 ekin = 8.89934302897966 | erot = 5.30806431670584 | epot = -68.664042624141 | etot = -54.4566352784555 +478000 ekin = 8.81931824251968 | erot = 5.37557918610962 | epot = -68.6515327074266 | etot = -54.4566352787973 +479000 ekin = 8.80699076959439 | erot = 5.46633303732314 | epot = -68.7299590863708 | etot = -54.4566352794532 +480000 ekin = 8.85601818726949 | erot = 5.57490002076701 | epot = -68.8875534883974 | etot = -54.4566352803609 +481000 ekin = 8.95429342118332 | erot = 5.69751011508116 | epot = -69.1084388177255 | etot = -54.456635281461 +482000 ekin = 9.08517946645072 | erot = 5.83167729002761 | epot = -69.3734920391816 | etot = -54.4566352827033 +483000 ekin = 9.22909607276365 | erot = 5.97557873339551 | epot = -69.6613100901915 | etot = -54.4566352840323 +484000 ekin = 9.36521899372269 | erot = 6.12745864218488 | epot = -69.9493129212799 | etot = -54.4566352853723 +485000 ekin = 9.47322485683509 | erot = 6.28523994694603 | epot = -70.215100090408 | etot = -54.4566352866269 +486000 ekin = 9.53500494319618 | erot = 6.44644593217249 | epot = -70.4380861630537 | etot = -54.456635287685 +487000 ekin = 9.53619997079524 | erot = 6.60840812030772 | epot = -70.60124337955 | etot = -54.456635288447 +488000 ekin = 9.46736165753982 | erot = 6.76862588122827 | epot = -70.6926228276161 | etot = -54.456635288848 +489000 ekin = 9.32457274797106 | erot = 6.92507571371354 | epot = -70.7062837505591 | etot = -54.4566352888745 +490000 ekin = 9.10946474824588 | erot = 7.07632195430853 | epot = -70.6424219911205 | etot = -54.4566352885661 +491000 ekin = 8.82888029926538 | erot = 7.22128416903702 | epot = -70.5067997559143 | etot = -54.4566352876119 +492000 ekin = 8.49626753098065 | erot = 7.35784727800537 | epot = -70.310750096053 | etot = -54.456635287067 +493000 ekin = 8.1248527430003 | erot = 7.48341898212076 | epot = -70.0649070115298 | etot = -54.4566352864087 +494000 ekin = 7.72891988561606 | erot = 7.594896974988 | epot = -69.7804521462887 | etot = -54.4566352856847 +495000 ekin = 7.32464765069171 | erot = 7.68832902470749 | epot = -69.4696119585252 | etot = -54.456635283126 +496000 ekin = 6.87909737983938 | erot = 7.73460610289615 | epot = -69.0703390393874 | etot = -54.4566355566519 +497000 ekin = 6.10749796783306 | erot = 7.42289860775864 | epot = -67.9870318122161 | etot = -54.4566352366244 +498000 ekin = 6.8223384553338 | erot = 7.45240806496291 | epot = -68.7313820537625 | etot = -54.4566355334658 +499000 ekin = 6.94585811355033 | erot = 7.49819185265535 | epot = -68.9006852433609 | etot = -54.4566352771552 +500000 ekin = 6.96877722036869 | erot = 7.49002786304807 | epot = -68.9154403630746 | etot = -54.4566352796579 +501000 ekin = 7.01880112773725 | erot = 7.44438420076744 | epot = -68.9198206071064 | etot = -54.4566352786017 +502000 ekin = 7.10331622209194 | erot = 7.3681739431656 | epot = -68.9281254425242 | etot = -54.4566352772666 +503000 ekin = 7.22893470364811 | erot = 7.27368415101028 | epot = -68.9592541304816 | etot = -54.4566352758232 +504000 ekin = 7.40053482834623 | erot = 7.17754137262058 | epot = -69.0347114753891 | etot = -54.4566352744222 +505000 ekin = 7.620702806129 | erot = 7.09829571792874 | epot = -69.1756337972824 | etot = -54.4566352732246 +506000 ekin = 7.8891584943945 | erot = 7.05445199996171 | epot = -69.4002457667284 | etot = -54.4566352723722 +507000 ekin = 8.20246554171515 | erot = 7.06247440845856 | epot = -69.7215752221428 | etot = -54.4566352719691 +508000 ekin = 8.55413799383062 | erot = 7.13504955838413 | epot = -70.1458228242684 | etot = -54.4566352720537 +509000 ekin = 8.93516686126007 | erot = 7.27981823673083 | epot = -70.6716203706044 | etot = -54.4566352726135 +510000 ekin = 9.33485927282882 | erot = 7.49868525981083 | epot = -71.2901798062273 | etot = -54.4566352735876 +511000 ekin = 9.74175973587721 | erot = 7.78771907258941 | epot = -71.9861140833685 | etot = -54.4566352749019 +512000 ekin = 10.1443557396928 | erot = 8.13756756500318 | epot = -72.7385585811883 | etot = -54.4566352764922 +513000 ekin = 10.5313126056699 | erot = 8.53426169204685 | epot = -73.5222095760326 | etot = -54.4566352783158 +514000 ekin = 10.8911780109873 | erot = 8.96028799858001 | epot = -74.3081012899077 | etot = -54.4566352803403 +515000 ekin = 11.2118156252179 | erot = 9.39590120044802 | epot = -75.0643521081583 | etot = -54.4566352824925 +516000 ekin = 11.4801179010227 | erot = 9.82075584956387 | epot = -75.7575090351961 | etot = -54.4566352846096 +517000 ekin = 11.6825443563144 | erot = 10.2159440472245 | epot = -76.3551236899727 | etot = -54.4566352864338 +518000 ekin = 11.8066489253373 | erot = 10.5663121117384 | epot = -76.8295963247492 | etot = -54.4566352876736 +519000 ekin = 11.8431629051622 | erot = 10.8625994980096 | epot = -77.1623976912762 | etot = -54.4566352881044 +520000 ekin = 11.7878575690797 | erot = 11.1027449902058 | epot = -77.3472378469657 | etot = -54.4566352876802 +521000 ekin = 11.6423174236629 | erot = 11.29193106552 | epot = -77.3908837756855 | etot = -54.4566352865025 +522000 ekin = 11.4136719884741 | erot = 11.4412637557161 | epot = -77.3115710289993 | etot = -54.4566352848091 +523000 ekin = 11.1134246219281 | erot = 11.5654340582746 | epot = -77.1354939631016 | etot = -54.456635282899 +524000 ekin = 10.7557913149077 | erot = 11.6798454532603 | epot = -76.8922720492505 | etot = -54.4566352810825 +525000 ekin = 10.3559612263718 | erot = 11.7976117586443 | epot = -76.6102082646594 | etot = -54.4566352796433 +526000 ekin = 9.92854976444486 | erot = 11.9267667903689 | epot = -76.3119518336127 | etot = -54.4566352787989 +527000 ekin = 9.48645866346676 | erot = 12.0680840250121 | epot = -76.0111779671406 | etot = -54.4566352786618 +528000 ekin = 9.04033350014003 | erot = 12.2139583839317 | epot = -75.7109271632676 | etot = -54.4566352791959 +529000 ekin = 8.59873443632333 | erot = 12.3488338467362 | epot = -75.4042035632559 | etot = -54.4566352801964 +530000 ekin = 8.16898173779832 | erot = 12.4514660033289 | epot = -75.0770830224439 | etot = -54.4566352813166 +531000 ekin = 7.75842341266217 | erot = 12.4988592010136 | epot = -74.7139178958228 | etot = -54.4566352821471 +532000 ekin = 7.37569471991213 | erot = 12.4711371154282 | epot = -74.3034671176647 | etot = -54.4566352823243 +533000 ekin = 7.03150209878443 | erot = 12.3561420075346 | epot = -73.8442793879667 | etot = -54.4566352816476 +534000 ekin = 6.73861037988931 | erot = 12.1525081131711 | epot = -73.3477537731904 | etot = -54.45663528013 +535000 ekin = 6.51098179615119 | erot = 11.8704212665668 | epot = -72.8380383407013 | etot = -54.4566352779833 +536000 ekin = 6.36227279688875 | erot = 11.5300349542147 | epot = -72.3489430266505 | etot = -54.456635275547 +537000 ekin = 6.30402397008893 | erot = 11.1595690920527 | epot = -71.9202283348878 | etot = -54.4566352727462 +538000 ekin = 6.34384912539326 | erot = 10.7903690893075 | epot = -71.5908534856437 | etot = -54.456635270943 +539000 ekin = 6.48387052849282 | erot = 10.449318947169 | epot = -71.3898247455974 | etot = -54.4566352699356 +540000 ekin = 6.71957140286 | erot = 10.1578313306127 | epot = -71.3340380034084 | etot = -54.4566352699357 +541000 ekin = 7.03922441471471 | erot = 9.92917206920205 | epot = -71.425031754947 | etot = -54.4566352710303 +542000 ekin = 7.42406000054681 | erot = 9.7668871120603 | epot = -71.6475823857676 | etot = -54.4566352731605 +543000 ekin = 7.8493023531804 | erot = 9.66461535275778 | epot = -71.9705529820422 | etot = -54.4566352761041 +544000 ekin = 8.28608775689842 | erot = 9.60744188180074 | epot = -72.3501649181947 | etot = -54.4566352794955 +545000 ekin = 8.70408689278687 | erot = 9.57468499690642 | epot = -72.7354071725678 | etot = -54.4566352828746 +546000 ekin = 9.07450055253648 | erot = 9.54373584492586 | epot = -73.07487168323 | etot = -54.4566352857677 +547000 ekin = 9.37295630422306 | erot = 9.49419334511057 | epot = -73.3237849371211 | etot = -54.4566352877874 +548000 ekin = 9.58182570226534 | erot = 9.41137262818507 | epot = -73.4498336191623 | etot = -54.4566352887119 +549000 ekin = 9.69160120899948 | erot = 9.288405596616 | epot = -73.4366420941315 | etot = -54.4566352885161 +550000 ekin = 9.70118406830511 | erot = 9.12701779123922 | epot = -73.2848371467454 | etot = -54.4566352872011 +551000 ekin = 9.61716955377869 | erot = 8.93605057969941 | epot = -73.0098554188361 | etot = -54.456635285358 +552000 ekin = 9.45239020385166 | erot = 8.72803660183396 | epot = -72.6370620888035 | etot = -54.4566352831179 +553000 ekin = 9.2240812648701 | erot = 8.51766004434715 | epot = -72.1983765899684 | etot = -54.4566352807511 +554000 ekin = 8.95200493899196 | erot = 8.31967116939608 | epot = -71.7283113868479 | etot = -54.4566352784598 +555000 ekin = 8.65679189107807 | erot = 8.14750332104929 | epot = -71.2609304884951 | etot = -54.4566352763678 +556000 ekin = 8.35857893219484 | erot = 8.01260395508868 | epot = -70.8278181618281 | etot = -54.4566352745446 +557000 ekin = 8.07596711126812 | erot = 7.92430276672875 | epot = -70.4569051510142 | etot = -54.4566352730173 +558000 ekin = 7.82526545931107 | erot = 7.88998546795382 | epot = -70.1718861990647 | etot = -54.4566352717999 +559000 ekin = 7.61992228153161 | erot = 7.91527958484657 | epot = -69.9918371372954 | etot = -54.4566352709172 +560000 ekin = 7.47007181068654 | erot = 8.00405379786488 | epot = -69.9307608789601 | etot = -54.4566352704086 +561000 ekin = 7.38215855425466 | erot = 8.15814566484878 | epot = -69.9969394894308 | etot = -54.4566352703273 +562000 ekin = 7.35865871746505 | erot = 8.37688060997226 | epot = -70.192174598151 | etot = -54.4566352707137 +563000 ekin = 7.39798626084945 | erot = 8.65660065502576 | epot = -70.5112221874459 | etot = -54.4566352715707 +564000 ekin = 7.49472571183601 | erot = 8.99052373941851 | epot = -70.9418847240798 | etot = -54.4566352728253 +565000 ekin = 7.64032956783369 | erot = 9.36943411102764 | epot = -71.4663989531132 | etot = -54.4566352742518 +566000 ekin = 7.82430710587938 | erot = 9.78260719502216 | epot = -72.0635495767252 | etot = -54.4566352758236 +567000 ekin = 8.03571605971452 | erot = 10.2184542007834 | epot = -72.7108055377923 | etot = -54.4566352772944 +568000 ekin = 8.26456312039748 | erot = 10.665997223562 | epot = -73.3871956225684 | etot = -54.4566352786089 +569000 ekin = 8.50272301774751 | erot = 11.1149437632744 | epot = -74.0743020608117 | etot = -54.4566352797898 +570000 ekin = 8.74355516144858 | erot = 11.554502920604 | epot = -74.7546933635585 | etot = -54.456635281506 +571000 ekin = 8.98090334155492 | erot = 11.9725583583672 | epot = -75.4100969832648 | etot = -54.4566352833427 +572000 ekin = 9.2082873836897 | erot = 12.356036477509 | epot = -76.0209591455829 | etot = -54.4566352843841 +573000 ekin = 9.42081793455992 | erot = 12.6951950119417 | epot = -76.5726482312271 | etot = -54.4566352847255 +574000 ekin = 9.61839098683161 | erot = 12.987675719223 | epot = -77.0627019900489 | etot = -54.4566352839943 +575000 ekin = 9.8053207114464 | erot = 13.2416249343119 | epot = -77.5035809281287 | etot = -54.4566352823704 +576000 ekin = 9.99002522865977 | erot = 13.4728181322991 | epot = -77.9194786412667 | etot = -54.4566352803078 +577000 ekin = 10.1832012886898 | erot = 13.6997981601504 | epot = -78.3396347273587 | etot = -54.4566352785186 +578000 ekin = 10.3950145220004 | erot = 13.9374358143628 | epot = -78.7890856136916 | etot = -54.4566352773284 +579000 ekin = 10.6321657048067 | erot = 14.1940413546622 | epot = -79.2828423366299 | etot = -54.456635277161 +580000 ekin = 10.8955063623585 | erot = 14.4691297491996 | epot = -79.8212713896975 | etot = -54.4566352781394 +581000 ekin = 11.1784960138876 | erot = 14.7531280290353 | epot = -80.3882593231847 | etot = -54.4566352802618 +582000 ekin = 11.466649890903 | erot = 15.0284667683102 | epot = -80.9517519424562 | etot = -54.456635283243 +583000 ekin = 11.7382109395759 | erot = 15.2729975156372 | epot = -81.46784374194 | etot = -54.4566352867269 +584000 ekin = 11.9663900039709 | erot = 15.4635948123567 | epot = -81.8866201064609 | etot = -54.4566352901333 +585000 ekin = 12.1233421755881 | erot = 15.5804670946604 | epot = -82.160444563015 | etot = -54.4566352927665 +586000 ekin = 12.1853975661735 | erot = 15.6117625736168 | epot = -82.2537954337851 | etot = -54.4566352939948 +587000 ekin = 12.1382713601941 | erot = 15.5570038313302 | epot = -82.1519104850123 | etot = -54.456635293488 +588000 ekin = 11.9805642896439 | erot = 15.4278527969017 | epot = -81.8650523779254 | etot = -54.4566352913799 +589000 ekin = 11.7242102225958 | erot = 15.2454372701353 | epot = -81.4262827809805 | etot = -54.4566352882494 +590000 ekin = 11.3915725976128 | erot = 15.0348737081542 | epot = -80.8830815906766 | etot = -54.4566352849096 +591000 ekin = 11.0102189263756 | erot = 14.8189389013234 | epot = -80.2857931097779 | etot = -54.4566352820789 +592000 ekin = 10.607391880722 | erot = 14.6132844347576 | epot = -79.6773115955935 | etot = -54.456635280114 +593000 ekin = 10.2062007299119 | erot = 14.4247656797278 | epot = -79.0876016885973 | etot = -54.4566352789576 +594000 ekin = 9.8244107941942 | erot = 14.2527059307027 | epot = -78.5337520032326 | etot = -54.4566352783357 +595000 ekin = 9.4751657623942 | erot = 14.0913483028674 | epot = -78.0231493432885 | etot = -54.4566352780269 +596000 ekin = 9.16820839960829 | erot = 13.9315742319822 | epot = -77.556417909575 | etot = -54.4566352779845 +597000 ekin = 8.91058714548235 | erot = 13.7613090155275 | epot = -77.1285314392662 | etot = -54.4566352782563 +598000 ekin = 8.7067575239535 | erot = 13.565617791176 | epot = -76.7290105939553 | etot = -54.4566352788258 +599000 ekin = 8.55850888714088 | erot = 13.3279192983947 | epot = -76.3430634650727 | etot = -54.4566352795371 +600000 ekin = 8.46506040530667 | erot = 13.0357131362851 | epot = -75.9574088200021 | etot = -54.4566352784104 +601000 ekin = 8.42304118578906 | erot = 12.6867916099869 | epot = -75.566468075072 | etot = -54.4566352792961 +602000 ekin = 8.42687753936552 | erot = 12.2731929910378 | epot = -75.1567058099478 | etot = -54.4566352795445 +603000 ekin = 8.4695384899465 | erot = 11.797098713486 | epot = -74.7232724826155 | etot = -54.456635279183 +604000 ekin = 8.54275438847601 | erot = 11.2715335231716 | epot = -74.2709231900193 | etot = -54.4566352783717 +605000 ekin = 8.63734562583982 | erot = 10.7175531247483 | epot = -73.8115340279045 | etot = -54.4566352773163 +606000 ekin = 8.7438013028547 | erot = 10.1605162228263 | epot = -73.3609528018798 | etot = -54.4566352761988 +607000 ekin = 8.85309694757045 | erot = 9.62647077148101 | epot = -72.9362029941963 | etot = -54.4566352751448 +608000 ekin = 8.95762756595134 | erot = 9.13922005193509 | epot = -72.5534828920879 | etot = -54.4566352742015 +609000 ekin = 9.05200869449805 | erot = 8.71853436573584 | epot = -72.2271783337178 | etot = -54.4566352734839 +610000 ekin = 9.13354825725741 | erot = 8.37878256427127 | epot = -71.9689660943683 | etot = -54.4566352728396 +611000 ekin = 9.20214054253594 | erot = 8.1292053216989 | epot = -71.7879811366928 | etot = -54.4566352724579 +612000 ekin = 9.25952066990905 | erot = 7.97330837182916 | epot = -71.6894643141582 | etot = -54.45663527242 +613000 ekin = 9.30803502782429 | erot = 7.90865833531061 | epot = -71.6733286359623 | etot = -54.4566352728274 +614000 ekin = 9.34916711094965 | erot = 7.92697148192955 | epot = -71.732773866643 | etot = -54.4566352737638 +615000 ekin = 9.38224690750502 | erot = 8.01444322716698 | epot = -71.8533254097658 | etot = -54.4566352750938 +616000 ekin = 9.40371294252271 | erot = 8.15314542837713 | epot = -72.0134936479267 | etot = -54.4566352770269 +617000 ekin = 9.40764668982314 | erot = 8.32057787067663 | epot = -72.1848598396912 | etot = -54.4566352791914 +618000 ekin = 9.38714075160868 | erot = 8.49215030180821 | epot = -72.3359263346812 | etot = -54.4566352812643 +619000 ekin = 9.33636921849528 | erot = 8.64420325442949 | epot = -72.437207755803 | etot = -54.4566352828783 +620000 ekin = 9.25285403025117 | erot = 8.75716147301268 | epot = -72.4666507869722 | etot = -54.4566352837083 +621000 ekin = 9.13928884697163 | erot = 8.81846717425121 | epot = -72.4143913047736 | etot = -54.4566352835508 +622000 ekin = 9.00442091794227 | erot = 8.82459164771617 | epot = -72.2856478480408 | etot = -54.4566352823824 +623000 ekin = 8.86274189508419 | erot = 8.78159561803589 | epot = -72.1009727932407 | etot = -54.4566352801206 +624000 ekin = 8.73276401800715 | erot = 8.70595407666082 | epot = -71.8953533724822 | etot = -54.4566352778143 +625000 ekin = 8.63399867890784 | erot = 8.618212469755 | epot = -71.7088464239378 | etot = -54.4566352752749 +626000 ekin = 8.58565910354917 | erot = 8.53996947435426 | epot = -71.5822638507735 | etot = -54.4566352728701 +627000 ekin = 8.60437912917914 | erot = 8.49303514267052 | epot = -71.5540495427944 | etot = -54.4566352709448 +628000 ekin = 8.70176554878871 | erot = 8.49648522566346 | epot = -71.6548860443256 | etot = -54.4566352698734 +629000 ekin = 8.88261620993874 | erot = 8.5635071725507 | epot = -71.9027586522013 | etot = -54.4566352697118 +630000 ekin = 9.14296246573492 | erot = 8.70076359816389 | epot = -72.3003613345725 | etot = -54.4566352706737 +631000 ekin = 9.46887704354127 | erot = 8.90689930706844 | epot = -72.8324116238796 | etot = -54.4566352732699 +632000 ekin = 9.83363185826934 | erot = 9.17168072088574 | epot = -73.4619478556477 | etot = -54.4566352764926 +633000 ekin = 10.2053124154562 | erot = 9.47717112296441 | epot = -74.1391188185588 | etot = -54.4566352801382 +634000 ekin = 10.5495376010831 | erot = 9.80182933657188 | epot = -74.8080022212184 | etot = -54.4566352835635 +635000 ekin = 10.8340816739443 | erot = 10.1250818406842 | epot = -75.4157988007395 | etot = -54.456635286111 +636000 ekin = 11.0341363466738 | erot = 10.4317241828331 | epot = -75.9224958167892 | etot = -54.4566352872823 +637000 ekin = 11.1362536303687 | erot = 10.7150791019426 | epot = -76.3079680193872 | etot = -54.4566352870759 +638000 ekin = 11.1393407345868 | erot = 10.9767172064 | epot = -76.5726932267163 | etot = -54.4566352857295 +639000 ekin = 11.0528857655549 | erot = 11.224562529706 | epot = -76.7340835789804 | etot = -54.4566352837195 +640000 ekin = 10.893283375067 | erot = 11.4701066828315 | epot = -76.8200253394105 | etot = -54.456635281512 +641000 ekin = 10.6798604052081 | erot = 11.7256640733954 | epot = -76.862159758033 | etot = -54.4566352794294 +642000 ekin = 10.4319158115154 | erot = 12.0024358075463 | epot = -76.8909868967299 | etot = -54.4566352776682 +643000 ekin = 10.166953187212 | erot = 12.3092359597876 | epot = -76.9328244231824 | etot = -54.4566352761827 +644000 ekin = 9.90018316847719 | erot = 12.6520525446443 | epot = -77.0088709883795 | etot = -54.4566352752581 +645000 ekin = 9.64412813643454 | erot = 13.0323474006439 | epot = -77.1331108120166 | etot = -54.4566352749382 +646000 ekin = 9.40844464391873 | erot = 13.4458998080393 | epot = -77.3109797269726 | etot = -54.4566352750145 +647000 ekin = 9.1999884291585 | erot = 13.8831906422816 | epot = -77.5398143472699 | etot = -54.4566352758298 +648000 ekin = 9.02196759880059 | erot = 14.327906247855 | epot = -77.8065091239739 | etot = -54.4566352773183 +649000 ekin = 8.87356627779062 | erot = 14.7574673823316 | epot = -78.0876689395909 | etot = -54.4566352794687 +650000 ekin = 8.74956009132211 | erot = 15.1439160026326 | epot = -78.3501113761364 | etot = -54.4566352821817 +651000 ekin = 8.64036637406831 | erot = 15.4556053528726 | epot = -78.552607012193 | etot = -54.456635285252 +652000 ekin = 8.53277201870684 | erot = 15.6598310256854 | epot = -78.6492383327263 | etot = -54.456635288334 +653000 ekin = 8.41160402390922 | erot = 15.7264979165626 | epot = -78.5947372314111 | etot = -54.4566352909393 +654000 ekin = 8.26240952718729 | erot = 15.6326986256784 | epot = -78.3517434454054 | etot = -54.4566352925398 +655000 ekin = 8.07475580658865 | erot = 15.3674488766353 | epot = -77.8988399757855 | etot = -54.4566352925616 +656000 ekin = 7.8558568329232 | erot = 14.9355978465144 | epot = -77.2480902330833 | etot = -54.4566355536457 +657000 ekin = 6.26754941237541 | erot = 14.5622178162966 | epot = -75.2864023129602 | etot = -54.4566350842882 +658000 ekin = 6.04146739777421 | erot = 14.8336076395965 | epot = -75.3317103840911 | etot = -54.4566353467204 +659000 ekin = 6.38604373424062 | erot = 14.3792060567779 | epot = -75.2218852652085 | etot = -54.4566354741899 +660000 ekin = 6.5180692366814 | erot = 13.6089213615818 | epot = -74.5836260719848 | etot = -54.4566354737216 +661000 ekin = 6.66094978027865 | erot = 12.8243584228285 | epot = -73.9419436733274 | etot = -54.4566354702202 +662000 ekin = 6.81847461883994 | erot = 12.0687190077668 | epot = -73.3438290942705 | etot = -54.4566354676637 +663000 ekin = 6.99157703856223 | erot = 11.3763942501093 | epot = -72.824606754809 | etot = -54.4566354661374 +664000 ekin = 7.17716154109503 | erot = 10.7708280861964 | epot = -72.4046250929334 | etot = -54.4566354656419 +665000 ekin = 7.36751346457915 | erot = 10.2651942829233 | epot = -72.0893432136831 | etot = -54.4566354661807 +666000 ekin = 7.55097379427906 | erot = 9.86605911513187 | epot = -71.8736683769829 | etot = -54.456635467572 +667000 ekin = 7.71560064024578 | erot = 9.56451333310551 | epot = -71.7367494426919 | etot = -54.4566354693406 +668000 ekin = 7.84958438765827 | erot = 9.3436894719049 | epot = -71.6499093309659 | etot = -54.4566354714027 +669000 ekin = 7.94295016385616 | erot = 9.1818139048154 | epot = -71.5813995419857 | etot = -54.4566354733142 +670000 ekin = 7.9891684211374 | erot = 9.05573401739516 | epot = -71.5015379133415 | etot = -54.4566354748089 +671000 ekin = 7.98640376800962 | erot = 8.94389368817567 | epot = -71.3869329318708 | etot = -54.4566354756855 +672000 ekin = 7.9381494549713 | erot = 8.8287029853038 | epot = -71.2234879161209 | etot = -54.4566354758458 +673000 ekin = 7.85378610279984 | erot = 8.6986877436715 | epot = -71.0091093212467 | etot = -54.4566354747754 +674000 ekin = 7.74799942744435 | erot = 8.54952007570365 | epot = -70.754154976773 | etot = -54.456635473625 +675000 ekin = 7.63655278417633 | erot = 8.38180900834835 | epot = -70.4749972646932 | etot = -54.4566354721686 +676000 ekin = 7.53535852001204 | erot = 8.20065006866992 | epot = -70.1926440593593 | etot = -54.4566354706773 +677000 ekin = 7.45814475127725 | erot = 8.01383837145264 | epot = -69.9286185924865 | etot = -54.4566354697567 +678000 ekin = 7.41094295256099 | erot = 7.82760230140382 | epot = -69.6951807229993 | etot = -54.4566354690345 +679000 ekin = 7.39592235492869 | erot = 7.64827405779127 | epot = -69.5008318814407 | etot = -54.4566354687208 +680000 ekin = 7.41177806097664 | erot = 7.48365592355626 | epot = -69.3520694527969 | etot = -54.456635468264 +681000 ekin = 7.45331527396897 | erot = 7.34392547755961 | epot = -69.2538762205284 | etot = -54.4566354689998 +682000 ekin = 7.50955937697697 | erot = 7.23029783103104 | epot = -69.1964926779914 | etot = -54.4566354699834 +683000 ekin = 7.56739476561478 | erot = 7.14126315260236 | epot = -69.1652933892642 | etot = -54.456635471047 +684000 ekin = 7.61376409144466 | erot = 7.07385958563683 | epot = -69.1442591490619 | etot = -54.4566354719804 +685000 ekin = 7.63746698432958 | erot = 7.02460383232006 | epot = -69.1187062894153 | etot = -54.4566354727656 +686000 ekin = 7.63051953632514 | erot = 6.98951954535261 | epot = -69.0766745549324 | etot = -54.4566354732546 +687000 ekin = 7.58886140551023 | erot = 6.96428884092867 | epot = -69.0097857199475 | etot = -54.4566354735086 +688000 ekin = 7.5123778443976 | erot = 6.94436871140367 | epot = -68.9133820291076 | etot = -54.4566354733063 +689000 ekin = 7.40504576868385 | erot = 6.92768230556345 | epot = -68.7893635471276 | etot = -54.4566354728803 +690000 ekin = 7.27382130827893 | erot = 6.91296338857061 | epot = -68.6434201691486 | etot = -54.4566354722991 +691000 ekin = 7.12767077385367 | erot = 6.89947861386804 | epot = -68.483784859351 | etot = -54.4566354716293 +692000 ekin = 6.9766239669048 | erot = 6.88703034397747 | epot = -68.3202897818118 | etot = -54.4566354709295 +693000 ekin = 6.83191834520977 | erot = 6.87661243826572 | epot = -68.1651662534466 | etot = -54.4566354699711 +694000 ekin = 6.70652274538362 | erot = 6.87114213828651 | epot = -68.0343003531286 | etot = -54.4566354694585 +695000 ekin = 6.60809645496262 | erot = 6.87168002796421 | epot = -67.9364119519809 | etot = -54.4566354690541 +696000 ekin = 6.54192055188176 | erot = 6.87954258793329 | epot = -67.8780986086068 | etot = -54.4566354687917 +697000 ekin = 6.51083965228446 | erot = 6.89633668058504 | epot = -67.8638118015929 | etot = -54.4566354687234 +698000 ekin = 6.51499125638723 | erot = 6.92351826954681 | epot = -67.8951449951714 | etot = -54.4566354692374 +699000 ekin = 6.550556818564 | erot = 6.96165096856857 | epot = -67.9688432565951 | etot = -54.4566354694625 +700000 ekin = 6.61234823812044 | erot = 7.01150759224098 | epot = -68.0804913002851 | etot = -54.4566354699236 +701000 ekin = 6.69387980257822 | erot = 7.07317762179458 | epot = -68.2236928948352 | etot = -54.4566354704624 +702000 ekin = 6.78728068982377 | erot = 7.14568383977926 | epot = -68.3896000006983 | etot = -54.4566354710953 +703000 ekin = 6.88400379171242 | erot = 7.22737250162029 | epot = -68.5680117651016 | etot = -54.4566354717689 +704000 ekin = 6.97556832835716 | erot = 7.31572261063949 | epot = -68.747926411421 | etot = -54.4566354724243 +705000 ekin = 7.05425772042527 | erot = 7.40762548355635 | epot = -68.9185186769786 | etot = -54.4566354729969 +706000 ekin = 7.11369388310506 | erot = 7.49985325016107 | epot = -69.070182606692 | etot = -54.4566354734259 +707000 ekin = 7.14922746289103 | erot = 7.58965466907766 | epot = -69.1955176056336 | etot = -54.4566354736649 +708000 ekin = 7.15811920574744 | erot = 7.6753716118775 | epot = -69.2901262913103 | etot = -54.4566354736853 +709000 ekin = 7.13952646258542 | erot = 7.75695073870722 | epot = -69.3531126747745 | etot = -54.4566354734819 +710000 ekin = 7.09433523087588 | erot = 7.83623493467486 | epot = -69.3872056386251 | etot = -54.4566354730744 +711000 ekin = 7.02488197437687 | erot = 7.91695244606739 | epot = -69.3984698929541 | etot = -54.4566354725099 +712000 ekin = 6.93460038929036 | erot = 8.00437692967606 | epot = -69.3956127908169 | etot = -54.4566354718505 +713000 ekin = 6.82762548688049 | erot = 8.10469988089882 | epot = -69.3889608389739 | etot = -54.4566354711946 +714000 ekin = 6.70839192371242 | erot = 8.22401944315054 | epot = -69.3890468374827 | etot = -54.4566354706198 +715000 ekin = 6.58127350482036 | erot = 8.36737765962647 | epot = -69.4052866346558 | etot = -54.456635470209 +716000 ekin = 6.45031596780151 | erot = 8.53776210680492 | epot = -69.4447135446327 | etot = -54.4566354700262 +717000 ekin = 6.31910573966021 | erot = 8.73523312779016 | epot = -69.510974337557 | etot = -54.4566354701066 +718000 ekin = 6.19080028786937 | erot = 8.95633319730107 | epot = -69.603768955619 | etot = -54.4566354704485 +719000 ekin = 6.06832299313285 | erot = 9.19390878348299 | epot = -69.7188672476246 | etot = -54.4566354710087 +720000 ekin = 5.95470075028698 | erot = 9.43744070375475 | epot = -69.8487769257427 | etot = -54.4566354717009 +721000 ekin = 5.85349202512459 | erot = 9.67392180064466 | epot = -69.9840492981764 | etot = -54.4566354724072 +722000 ekin = 5.76921811618467 | erot = 9.88920295785366 | epot = -70.1150565470426 | etot = -54.4566354730043 +723000 ekin = 5.70767535089409 | erot = 10.0695468208251 | epot = -70.2338576450814 | etot = -54.4566354733622 +724000 ekin = 5.67599154890781 | erot = 10.203542552663 | epot = -70.3361695749737 | etot = -54.4566354734029 +725000 ekin = 5.68230712443453 | erot = 10.2835870142371 | epot = -70.4225296117833 | etot = -54.4566354731117 +726000 ekin = 5.73502013958263 | erot = 10.3068600066279 | epot = -70.4985156187578 | etot = -54.4566354725473 +727000 ekin = 5.84163680642924 | erot = 10.2756197556135 | epot = -70.573892033868 | etot = -54.4566354718252 +728000 ekin = 6.00741477143184 | erot = 10.1968335781189 | epot = -70.6608838206318 | etot = -54.456635471081 +729000 ekin = 6.23399006285525 | erot = 10.0813630553523 | epot = -70.771988588682 | etot = -54.4566354704744 +730000 ekin = 6.51828052765144 | erot = 9.9426735456021 | epot = -70.9175895433943 | etot = -54.4566354701407 +731000 ekin = 6.85187412405264 | erot = 9.79530805490023 | epot = -71.103817649134 | etot = -54.4566354701812 +732000 ekin = 7.22103408683562 | erot = 9.65327415425518 | epot = -71.3309437117429 | etot = -54.4566354706521 +733000 ekin = 7.60730193027085 | erot = 9.52880121518164 | epot = -71.5927386169427 | etot = -54.4566354714902 +734000 ekin = 7.98880332434209 | erot = 9.43074706131371 | epot = -71.876185858433 | etot = -54.4566354727772 +735000 ekin = 8.34212509373748 | erot = 9.3633098334892 | epot = -72.1620704015425 | etot = -54.4566354743158 +736000 ekin = 8.64442251577016 | erot = 9.32619971932519 | epot = -72.4272577110297 | etot = -54.4566354759344 +737000 ekin = 8.87574972639943 | erot = 9.31509601120067 | epot = -72.6474812150134 | etot = -54.4566354774133 +738000 ekin = 9.02130630169665 | erot = 9.32284410470334 | epot = -72.8007858849193 | etot = -54.4566354785193 +739000 ekin = 9.07331880500993 | erot = 9.34118914837109 | epot = -72.8711434324294 | etot = -54.4566354790484 +740000 ekin = 9.03225763738395 | erot = 9.36274956106376 | epot = -72.8516426773077 | etot = -54.45663547886 +741000 ekin = 8.90713122012936 | erot = 9.3828557688273 | epot = -72.7466224668723 | etot = -54.4566354779156 +742000 ekin = 8.71472462486779 | erot = 9.40075675433865 | epot = -72.5721168556002 | etot = -54.4566354763937 +743000 ekin = 8.47795966699027 | erot = 9.41969955783087 | epot = -72.3542946989564 | etot = -54.4566354741353 +744000 ekin = 8.22400086784026 | erot = 9.44765885710949 | epot = -72.1282951968482 | etot = -54.4566354718985 +745000 ekin = 7.97989641728764 | erot = 9.49406284314719 | epot = -71.9305947302801 | etot = -54.4566354698453 +746000 ekin = 7.76957023230139 | erot = 9.56762699730982 | epot = -71.7938326979343 | etot = -54.4566354683231 +747000 ekin = 7.6113281427264 | erot = 9.67405775028686 | epot = -71.7420213607417 | etot = -54.4566354677284 +748000 ekin = 7.51608906095942 | erot = 9.81227809036011 | epot = -71.7850026195773 | etot = -54.4566354682578 +749000 ekin = 7.48509635035055 | erot = 9.97286752416827 | epot = -71.914599344452 | etot = -54.4566354699332 +750000 ekin = 7.51020628173353 | erot = 10.1380775195895 | epot = -72.1049192737933 | etot = -54.4566354724703 +751000 ekin = 7.57538607462524 | erot = 10.2842078237016 | epot = -72.3162293737607 | etot = -54.4566354754339 +752000 ekin = 7.65985767866269 | erot = 10.3856021559485 | epot = -72.5020953128504 | etot = -54.4566354782391 +753000 ekin = 7.74189887066433 | erot = 10.419001280809 | epot = -72.6175356321296 | etot = -54.4566354806562 +754000 ekin = 7.80244855953598 | erot = 10.3680715765413 | epot = -72.6271556176715 | etot = -54.4566354815942 +755000 ekin = 7.83000162073562 | erot = 10.2279599097075 | epot = -72.5145970116681 | etot = -54.456635481225 +756000 ekin = 7.82097337519573 | erot = 10.0059197104317 | epot = -72.2835285652745 | etot = -54.456635479647 +757000 ekin = 7.77934134712486 | erot = 9.72019517222596 | epot = -71.9561719965242 | etot = -54.4566354771734 +758000 ekin = 7.71519090760764 | erot = 9.3969298917774 | epot = -71.568756273586 | etot = -54.4566354742009 +759000 ekin = 7.64279612364638 | erot = 9.06591672497264 | epot = -71.1653483198422 | etot = -54.4566354712232 +760000 ekin = 7.57755088532868 | erot = 8.75627990045633 | epot = -70.790466254402 | etot = -54.456635468617 +761000 ekin = 7.53416140040996 | erot = 8.49239651707641 | epot = -70.4831933841425 | etot = -54.4566354666561 +762000 ekin = 7.52513654525459 | erot = 8.29092896401282 | epot = -70.2727009748851 | etot = -54.4566354656177 +763000 ekin = 7.55953487192201 | erot = 8.15857993674247 | epot = -70.1747502740267 | etot = -54.4566354653622 +764000 ekin = 7.64294215281726 | erot = 8.0928450780051 | epot = -70.1924226970456 | etot = -54.4566354662233 +765000 ekin = 7.77642284081022 | erot = 8.08170347276273 | epot = -70.3147617810413 | etot = -54.4566354674683 +766000 ekin = 7.95834261066027 | erot = 8.10711564973332 | epot = -70.5220937294794 | etot = -54.4566354690858 +767000 ekin = 8.18472660667583 | erot = 8.14791972848129 | epot = -70.7892818060094 | etot = -54.4566354708523 +768000 ekin = 8.44981765186404 | erot = 8.18277444593156 | epot = -71.0892275702743 | etot = -54.4566354724787 +769000 ekin = 8.74694394959826 | erot = 8.19341027607498 | epot = -71.3969896993911 | etot = -54.4566354737179 +770000 ekin = 9.0674029995204 | erot = 8.16689258700995 | epot = -71.6909310619803 | etot = -54.4566354754499 +771000 ekin = 9.40024405596226 | erot = 8.09727042676162 | epot = -71.9541499582763 | etot = -54.4566354755524 +772000 ekin = 9.73924667677548 | erot = 7.98875570208412 | epot = -72.1846378539895 | etot = -54.4566354751299 +773000 ekin = 10.0787428377665 | erot = 7.85333550370643 | epot = -72.3887138158604 | etot = -54.4566354743875 +774000 ekin = 10.4126881201536 | erot = 7.70839587028075 | epot = -72.5777194640181 | etot = -54.4566354735838 +775000 ekin = 10.7338614307519 | erot = 7.5736395282272 | epot = -72.7641364319404 | etot = -54.4566354729614 +776000 ekin = 11.0333888250078 | erot = 7.46794248962755 | epot = -72.9579667873123 | etot = -54.456635472677 +777000 ekin = 11.3009163259555 | erot = 7.40678795795349 | epot = -73.1643397566749 | etot = -54.4566354727659 +778000 ekin = 11.5255306315622 | erot = 7.40073666279855 | epot = -73.3829027675071 | etot = -54.4566354731464 +779000 ekin = 11.6972525421253 | erot = 7.45497855950837 | epot = -73.6088665753155 | etot = -54.4566354736818 +780000 ekin = 11.8087202601131 | erot = 7.56970994291763 | epot = -73.8350656772418 | etot = -54.456635474211 +781000 ekin = 11.8566181530725 | erot = 7.74100457478778 | epot = -74.0542582024836 | etot = -54.4566354746234 +782000 ekin = 11.8424717374736 | erot = 7.96169824308615 | epot = -74.260805455433 | etot = -54.4566354748733 +783000 ekin = 11.772696068821 | erot = 8.22211610462947 | epot = -74.4514476484202 | etot = -54.4566354749697 +784000 ekin = 11.6588151949699 | erot = 8.51079893968734 | epot = -74.6262496093 | etot = -54.4566354746428 +785000 ekin = 11.5160383797475 | erot = 8.81490190988977 | epot = -74.7875757641991 | etot = -54.4566354745618 +786000 ekin = 11.360467176424 | erot = 9.12050352622298 | epot = -74.9376061770542 | etot = -54.4566354744072 +787000 ekin = 11.2093970331549 | erot = 9.4137436342822 | epot = -75.0797761416126 | etot = -54.4566354741755 +788000 ekin = 11.0803298420605 | erot = 9.68171559587104 | epot = -75.2186809118141 | etot = -54.4566354738826 +789000 ekin = 10.9900153478649 | erot = 9.91340849394794 | epot = -75.3600593153399 | etot = -54.456635473527 +790000 ekin = 10.9532761013338 | erot = 10.1003645461715 | epot = -75.5102761207273 | etot = -54.456635473222 +791000 ekin = 10.9812861942189 | erot = 10.2367032936654 | epot = -75.6746249610122 | etot = -54.4566354731278 +792000 ekin = 11.0795985346102 | erot = 10.3187114954301 | epot = -75.8549455034587 | etot = -54.4566354734184 +793000 ekin = 11.2461815584149 | erot = 10.344147052189 | epot = -76.0469640849238 | etot = -54.4566354743199 +794000 ekin = 11.470010961038 | erot = 10.3116670234561 | epot = -76.2383134600531 | etot = -54.4566354755591 +795000 ekin = 11.7325834354423 | erot = 10.2211808754552 | epot = -76.4103997879038 | etot = -54.4566354770063 +796000 ekin = 12.0100258299387 | erot = 10.0748477066209 | epot = -76.5415090148157 | etot = -54.456635478256 +797000 ekin = 12.277125034995 | erot = 9.87872464390326 | epot = -76.6124851578108 | etot = -54.4566354789125 +798000 ekin = 12.5117241722609 | erot = 9.64405687336503 | epot = -76.6124165243918 | etot = -54.4566354787658 +799000 ekin = 12.6978884572209 | erot = 9.38719424495255 | epot = -76.541718180055 | etot = -54.4566354778816 +800000 ekin = 12.8269839018831 | erot = 9.12779516060063 | epot = -76.4114145390235 | etot = -54.4566354765398 +801000 ekin = 12.8968371081357 | erot = 8.8858893984407 | epot = -76.2393619816671 | etot = -54.4566354750907 +802000 ekin = 12.9098422516114 | erot = 8.67886362140375 | epot = -76.0453413468402 | etot = -54.456635473825 +803000 ekin = 12.8709437099691 | erot = 8.51925810394788 | epot = -75.8468372868319 | etot = -54.4566354729149 +804000 ekin = 12.7860755415072 | erot = 8.41392281570264 | epot = -75.6566338295845 | etot = -54.4566354723747 +805000 ekin = 12.6610782480009 | erot = 8.36419460873407 | epot = -75.4819083289808 | etot = -54.4566354722458 +806000 ekin = 12.5011884973247 | erot = 8.3656329949461 | epot = -75.3234569648034 | etot = -54.4566354725326 +807000 ekin = 12.3111195444882 | erot = 8.40891169869997 | epot = -75.1766667162117 | etot = -54.4566354730235 +808000 ekin = 12.0951213686719 | erot = 8.48285306309104 | epot = -75.034609905525 | etot = -54.456635473762 +809000 ekin = 11.8570912953369 | erot = 8.57364419054096 | epot = -74.8873709604546 | etot = -54.4566354745767 +810000 ekin = 11.6008292339629 | erot = 8.66613366755959 | epot = -74.7235983769046 | etot = -54.4566354753821 +811000 ekin = 11.3302304258252 | erot = 8.74588715342986 | epot = -74.5327530553485 | etot = -54.4566354760934 +812000 ekin = 11.049430435476 | erot = 8.80043497509599 | epot = -74.3065008871933 | etot = -54.4566354766213 +813000 ekin = 10.7661929387732 | erot = 8.820921438455 | epot = -74.0437498529207 | etot = -54.4566354756925 +814000 ekin = 10.4922967616431 | erot = 8.803923684692 | epot = -73.7528559227931 | etot = -54.456635476458 +815000 ekin = 10.1508207490653 | erot = 8.72967512610392 | epot = -73.3371313415199 | etot = -54.4566354663507 +816000 ekin = 10.0080919366075 | erot = 8.6082286816217 | epot = -73.0729560943243 | etot = -54.4566354760951 +817000 ekin = 9.9417663188555 | erot = 8.48405485447215 | epot = -72.882456631768 | etot = -54.4566354584404 +818000 ekin = 9.81594850431016 | erot = 8.35559405938805 | epot = -72.6281780195682 | etot = -54.45663545587 +819000 ekin = 9.71985113501945 | erot = 8.23701168827821 | epot = -72.4134982795899 | etot = -54.4566354562922 +820000 ekin = 9.65376512615121 | erot = 8.1501567306149 | epot = -72.260557310816 | etot = -54.4566354540499 +821000 ekin = 9.62982370507439 | erot = 8.11448531446734 | epot = -72.2009444717374 | etot = -54.4566354521956 +822000 ekin = 9.66077700455577 | erot = 8.14425821637578 | epot = -72.2616706721298 | etot = -54.4566354511983 +823000 ekin = 9.75392749287522 | erot = 8.24624180251047 | epot = -72.4568047467245 | etot = -54.4566354513388 +824000 ekin = 9.90828878172935 | erot = 8.4186513843487 | epot = -72.7835756187113 | etot = -54.4566354526332 +825000 ekin = 10.1139944762006 | erot = 8.65151311650705 | epot = -73.2221430475685 | etot = -54.4566354548608 +826000 ekin = 10.3538759474279 | erot = 8.92820306635602 | epot = -73.738714471444 | etot = -54.4566354576601 +827000 ekin = 10.606338982672 | erot = 9.22772390085596 | epot = -74.2906983441747 | etot = -54.4566354606467 +828000 ekin = 10.8484921435726 | erot = 9.52726891665539 | epot = -74.8323965237032 | etot = -54.4566354634752 +829000 ekin = 11.0588299502289 | erot = 9.80476940803695 | epot = -75.3202348241266 | etot = -54.4566354658608 +830000 ekin = 11.2192526328106 | erot = 10.0413124779635 | epot = -75.7172005783464 | etot = -54.4566354675724 +831000 ekin = 11.3164768757008 | erot = 10.2234037408202 | epot = -75.996516084949 | etot = -54.4566354684279 +832000 ekin = 11.3429029406713 | erot = 10.3449490493039 | epot = -76.1444874582939 | etot = -54.4566354683187 +833000 ekin = 11.2968956967983 | erot = 10.4085990339246 | epot = -76.1621301979783 | etot = -54.4566354672554 +834000 ekin = 11.1823662954395 | erot = 10.4259018262243 | epot = -76.0649035871392 | etot = -54.4566354654754 +835000 ekin = 11.0075932322104 | erot = 10.415064292159 | epot = -75.8792929875455 | etot = -54.4566354631761 +836000 ekin = 10.7833921149831 | erot = 10.3989545533741 | epot = -75.6389821291817 | etot = -54.4566354608245 +837000 ekin = 10.5209501551182 | erot = 10.4011161497682 | epot = -75.3787017637168 | etot = -54.4566354588304 +838000 ekin = 10.2298721897682 | erot = 10.4412405801822 | epot = -75.1277482274376 | etot = -54.4566354574871 +839000 ekin = 9.9169698633829 | erot = 10.5315530525306 | epot = -74.9051583728937 | etot = -54.4566354569802 +840000 ekin = 9.58610156141702 | erot = 10.6755294545289 | epot = -74.7182664730354 | etot = -54.4566354570895 +841000 ekin = 9.23901842927408 | erot = 10.868774358744 | epot = -74.5644282456714 | etot = -54.4566354576533 +842000 ekin = 8.87685056107778 | erot = 11.1001329244142 | epot = -74.4336189440919 | etot = -54.4566354585999 +843000 ekin = 8.50173060234696 | erot = 11.3524188663457 | epot = -74.3107849279275 | etot = -54.4566354592348 +844000 ekin = 8.11795575231061 | erot = 11.6095427521259 | epot = -74.1841339640053 | etot = -54.4566354595688 +845000 ekin = 7.73236361560105 | erot = 11.8578438185536 | epot = -74.0468428936599 | etot = -54.4566354595052 +846000 ekin = 7.35399612874066 | erot = 12.0875238819158 | epot = -73.8981554696971 | etot = -54.4566354590406 +847000 ekin = 6.99323530265824 | erot = 12.2936929401837 | epot = -73.7435637010834 | etot = -54.4566354582415 +848000 ekin = 6.66076569760595 | erot = 12.476513505272 | epot = -73.5939146600918 | etot = -54.4566354572138 +849000 ekin = 6.36668003284545 | erot = 12.6405664289168 | epot = -73.4638819178322 | etot = -54.45663545607 +850000 ekin = 6.11988143343135 | erot = 12.7936422801385 | epot = -73.3701591685048 | etot = -54.4566354549349 +851000 ekin = 5.9277602422565 | erot = 12.9452003506214 | epot = -73.3295960467989 | etot = -54.4566354539209 +852000 ekin = 5.79602796366905 | erot = 13.1047455614325 | epot = -73.3574089782281 | etot = -54.4566354531266 +853000 ekin = 5.72859704152406 | erot = 13.2803568755571 | epot = -73.4655893697262 | etot = -54.4566354526451 +854000 ekin = 5.72746205359738 | erot = 13.4775571123792 | epot = -73.6616546184891 | etot = -54.4566354525126 +855000 ekin = 5.79260154210359 | erot = 13.6986462729226 | epot = -73.9478832677686 | etot = -54.4566354527424 +856000 ekin = 5.92195007057475 | erot = 13.9425386772173 | epot = -74.3211242010997 | etot = -54.4566354533076 +857000 ekin = 6.11148060846784 | erot = 14.2050613164122 | epot = -74.7731773790288 | etot = -54.4566354541488 +858000 ekin = 6.35540247729863 | erot = 14.4795962341537 | epot = -75.2916341666453 | etot = -54.456635455193 +859000 ekin = 6.6464375003053 | erot = 14.7578922330101 | epot = -75.8609651896848 | etot = -54.4566354563695 +860000 ekin = 6.97610349830149 | erot = 15.0308449598478 | epot = -76.4635839157752 | etot = -54.4566354576259 +861000 ekin = 7.3349249363496 | erot = 15.2890679300596 | epot = -77.0806283253549 | etot = -54.4566354589457 +862000 ekin = 7.71251467470176 | erot = 15.5231591806792 | epot = -77.6923093157189 | etot = -54.4566354603379 +863000 ekin = 8.09752575484634 | erot = 15.7236923479157 | epot = -78.2778535645897 | etot = -54.4566354618277 +864000 ekin = 8.47754136486205 | erot = 15.8810831527475 | epot = -78.8152599810381 | etot = -54.4566354634286 +865000 ekin = 8.83903083982985 | erot = 15.9855505169334 | epot = -79.2812168218813 | etot = -54.456635465118 +866000 ekin = 9.16752990645287 | erot = 16.0273731150022 | epot = -79.6515384882752 | etot = -54.4566354668201 +867000 ekin = 9.44819483540946 | erot = 15.997539865398 | epot = -79.9023701692061 | etot = -54.4566354683986 +868000 ekin = 9.66683066873641 | erot = 15.8887400708614 | epot = -80.0122062092691 | etot = -54.4566354696714 +869000 ekin = 9.81140211470355 | erot = 15.6964846394016 | epot = -79.9645222245439 | etot = -54.4566354704387 +870000 ekin = 9.87390363906791 | erot = 15.4200471696184 | epot = -79.7505862792118 | etot = -54.4566354705255 +871000 ekin = 9.8523095259315 | erot = 15.0629113172219 | epot = -79.3718563129752 | etot = -54.4566354698218 +872000 ekin = 9.752187308027 | erot = 14.6325332986052 | epot = -78.841356074952 | etot = -54.4566354683198 +873000 ekin = 9.58749579142185 | erot = 14.1394452329319 | epot = -78.1835764904824 | etot = -54.4566354661287 +874000 ekin = 9.38014472395005 | erot = 13.5959424947095 | epot = -77.4327226821286 | etot = -54.4566354634691 +875000 ekin = 9.15807680471866 | erot = 13.014707802176 | epot = -76.6294200675408 | etot = -54.4566354606461 +876000 ekin = 8.95192933213213 | erot = 12.4076841945948 | epot = -75.816248984735 | etot = -54.4566354580081 +877000 ekin = 8.79071144345444 | erot = 11.7853760071662 | epot = -75.0327229065074 | etot = -54.4566354558868 +878000 ekin = 8.69731943591344 | erot = 11.1566317214223 | epot = -74.3105866118547 | etot = -54.456635454519 +879000 ekin = 8.68495451684523 | erot = 10.5288962872203 | epot = -73.6704862580452 | etot = -54.4566354539797 +880000 ekin = 8.75541640190843 | erot = 9.90888240825742 | epot = -73.1209342643213 | etot = -54.4566354541554 +881000 ekin = 8.8997445293349 | erot = 9.30353954409839 | epot = -72.6599195282146 | etot = -54.4566354547813 +882000 ekin = 9.10092859929824 | erot = 8.72108289024305 | epot = -72.2786469450737 | etot = -54.4566354555324 +883000 ekin = 9.33776725236621 | erot = 8.17174677407215 | epot = -71.9661494825623 | etot = -54.456635456124 +884000 ekin = 9.58873539183595 | erot = 7.66794414586939 | epot = -71.7133149940986 | etot = -54.4566354563932 +885000 ekin = 9.83498174992465 | erot = 7.22368667480856 | epot = -71.5153038810381 | etot = -54.4566354563048 +886000 ekin = 10.0620936934736 | erot = 6.85337791012132 | epot = -71.3721070595231 | etot = -54.4566354559282 +887000 ekin = 10.2607225025527 | erot = 6.57029245231516 | epot = -71.2876504102503 | etot = -54.4566354553824 +888000 ekin = 10.4263755446124 | erot = 6.38509300456668 | epot = -71.2681040039826 | etot = -54.4566354548035 +889000 ekin = 10.5586710814385 | erot = 6.30462943885317 | epot = -71.319935974615 | etot = -54.4566354543233 +890000 ekin = 10.6602540894462 | erot = 6.3311170754918 | epot = -71.4480066190011 | etot = -54.4566354540632 +891000 ekin = 10.7355099946819 | erot = 6.46170576302369 | epot = -71.6538512118289 | etot = -54.4566354541233 +892000 ekin = 10.7892241406154 | erot = 6.68844891426448 | epot = -71.9343085094461 | etot = -54.4566354545662 +893000 ekin = 10.8253819948177 | erot = 6.99871565289404 | epot = -72.280733103109 | etot = -54.4566354553972 +894000 ekin = 10.8463299662712 | erot = 7.37610035056202 | epot = -72.6790657733836 | etot = -54.4566354565504 +895000 ekin = 10.852475486525 | erot = 7.80183940289732 | epot = -73.1109503473091 | etot = -54.4566354578867 +896000 ekin = 10.8425858689659 | erot = 8.25664380954496 | epot = -73.5558651377289 | etot = -54.456635459218 +897000 ekin = 10.8145780999263 | erot = 8.72272211941494 | epot = -73.9939356796854 | etot = -54.4566354603442 +898000 ekin = 10.7665424605736 | erot = 9.18564804398081 | epot = -74.4088259656637 | etot = -54.4566354611092 +899000 ekin = 10.6976805034733 | erot = 9.63567769333504 | epot = -74.7899936582461 | etot = -54.4566354614378 +900000 ekin = 10.6088887087272 | erot = 10.0681851806236 | epot = -75.1337093507081 | etot = -54.4566354613573 +901000 ekin = 10.502853007353 | erot = 10.4830654351765 | epot = -75.4425539035197 | etot = -54.4566354609902 +902000 ekin = 10.3836771774535 | erot = 10.8832063665621 | epot = -75.7235190045351 | etot = -54.4566354605195 +903000 ekin = 10.2561979891383 | erot = 11.2723815658634 | epot = -75.9852150151384 | etot = -54.4566354601367 +904000 ekin = 10.1252127005282 | erot = 11.6530755864755 | epot = -76.2349237469979 | etot = -54.4566354599942 +905000 ekin = 9.99485047044705 | erot = 12.0247708238103 | epot = -76.4762567544226 | etot = -54.4566354601653 +906000 ekin = 9.86826182519167 | erot = 12.3830923597808 | epot = -76.7079896456003 | etot = -54.4566354606279 +907000 ekin = 9.74769326327752 | erot = 12.7199654418464 | epot = -76.9242941664046 | etot = -54.4566354612807 +908000 ekin = 9.63488321935044 | erot = 13.024659583975 | epot = -77.1161782653058 | etot = -54.4566354619803 +909000 ekin = 9.53160068472383 | erot = 13.2853599353513 | epot = -77.2735960826646 | etot = -54.4566354625895 +910000 ekin = 9.44009501998067 | erot = 13.4908067507586 | epot = -77.3875372337547 | etot = -54.4566354630154 +911000 ekin = 9.36326455556512 | erot = 13.6316252373525 | epot = -77.4515252561402 | etot = -54.4566354632226 +912000 ekin = 9.30446941107284 | erot = 13.7011923330111 | epot = -77.4622972073039 | etot = -54.45663546322 +913000 ekin = 9.26705259278318 | erot = 13.6961250397271 | epot = -77.419813095547 | etot = -54.4566354630367 +914000 ekin = 9.25372341949208 | erot = 13.6165806074811 | epot = -77.3269394896719 | etot = -54.4566354626987 +915000 ekin = 9.26596340708621 | erot = 13.4664769842073 | epot = -77.1890758535215 | etot = -54.4566354622281 +916000 ekin = 9.30355576102913 | erot = 13.2535559655594 | epot = -77.0137471882459 | etot = -54.4566354616573 +917000 ekin = 9.36426903858459 | erot = 12.9890809272589 | epot = -76.809985426892 | etot = -54.4566354610485 +918000 ekin = 9.44369101175022 | erot = 12.6869990269965 | epot = -76.587325499227 | etot = -54.4566354604803 +919000 ekin = 9.53522052882113 | erot = 12.3625891360067 | epot = -76.3544451248775 | etot = -54.4566354600497 +920000 ekin = 9.63025415658243 | erot = 12.0308380430302 | epot = -76.1177276594349 | etot = -54.4566354598223 +921000 ekin = 9.71861106511874 | erot = 11.7049052779173 | epot = -75.8801518028705 | etot = -54.4566354598345 +922000 ekin = 9.78920770644036 | erot = 11.3950002816103 | epot = -75.6408434481097 | etot = -54.4566354600591 +923000 ekin = 9.83093885317139 | erot = 11.1078500466024 | epot = -75.3954243602039 | etot = -54.4566354604301 +924000 ekin = 9.83367208378622 | erot = 10.8467682564577 | epot = -75.1370758010956 | etot = -54.4566354608517 +925000 ekin = 9.78923699199639 | erot = 10.6122146417245 | epot = -74.8580870949345 | etot = -54.4566354612136 +926000 ekin = 9.69228799630493 | erot = 10.4026778523962 | epot = -74.5516013101181 | etot = -54.456635461417 +927000 ekin = 9.54094420680802 | erot = 10.2157130838007 | epot = -74.2132927519865 | etot = -54.4566354613778 +928000 ekin = 9.3371459859503 | erot = 10.0489976142885 | epot = -73.8427790612753 | etot = -54.4566354610365 +929000 ekin = 9.08668869599518 | erot = 9.90129105968912 | epot = -73.4446152160518 | etot = -54.4566354603675 +930000 ekin = 8.79893949160058 | erot = 9.77317491044661 | epot = -73.0287498614319 | etot = -54.4566354593847 +931000 ekin = 8.48625276384768 | erot = 9.66741161204924 | epot = -72.6102998340512 | etot = -54.4566354581543 +932000 ekin = 8.16311074513819 | erot = 9.58874585509042 | epot = -72.2084920570281 | etot = -54.4566354567995 +933000 ekin = 7.84503269780539 | erot = 9.54303556689035 | epot = -71.8447037201951 | etot = -54.4566354554993 +934000 ekin = 7.54732721404963 | erot = 9.53576382282306 | epot = -71.5397264913334 | etot = -54.4566354544607 +935000 ekin = 7.28379852832834 | erot = 9.57018935591102 | epot = -71.3106233381242 | etot = -54.4566354538848 +936000 ekin = 7.06554340229853 | erot = 9.64555160732505 | epot = -71.167730463548 | etot = -54.4566354539244 +937000 ekin = 6.89998137838447 | erot = 9.75579580002511 | epot = -71.112412633057 | etot = -54.4566354546474 +938000 ekin = 6.79024863688773 | erot = 9.88921936738739 | epot = -71.1361034602903 | etot = -54.4566354560152 +939000 ekin = 6.73505698751703 | erot = 10.0294464266678 | epot = -71.2211388720031 | etot = -54.4566354578183 +940000 ekin = 6.72907691272921 | erot = 10.1573224430157 | epot = -71.3430348156531 | etot = -54.4566354599082 +941000 ekin = 6.7638392322072 | erot = 10.2535241006084 | epot = -71.473998794711 | etot = -54.4566354618954 +942000 ekin = 6.82912409655559 | erot = 10.3022923171274 | epot = -71.5880518771063 | etot = -54.4566354634233 +943000 ekin = 6.91476596974007 | erot = 10.2946315405203 | epot = -71.6660329744438 | etot = -54.4566354641834 +944000 ekin = 7.01269053560795 | erot = 10.2304790515295 | epot = -71.6998050511278 | etot = -54.4566354639903 +945000 ekin = 7.11873167357596 | erot = 10.1191217606592 | epot = -71.6944888971226 | etot = -54.4566354628875 +946000 ekin = 7.23341535201951 | erot = 9.97742521428816 | epot = -71.6674760275169 | etot = -54.4566354612092 +947000 ekin = 7.36083754475568 | erot = 9.82603454656194 | epot = -71.6435075508528 | etot = -54.4566354595352 +948000 ekin = 7.50549771867048 | erot = 9.68450715332286 | epot = -71.646640330475 | etot = -54.4566354584817 +949000 ekin = 7.66836590288662 | erot = 9.56693750756918 | epot = -71.6919388688627 | etot = -54.4566354584069 +950000 ekin = 7.8444636655597 | erot = 9.47955332201817 | epot = -71.7806524468177 | etot = -54.4566354592398 +951000 ekin = 8.02362258957402 | erot = 9.42089965829233 | epot = -71.9011577084041 | etot = -54.4566354605377 +952000 ekin = 8.19401979343905 | erot = 9.38404388099782 | epot = -72.0346991362141 | etot = -54.4566354617773 +953000 ekin = 8.34627037919898 | erot = 9.35945524415897 | epot = -72.1623610859837 | etot = -54.4566354626257 +954000 ekin = 8.47579105972131 | erot = 9.3373146667663 | epot = -72.2697411895169 | etot = -54.4566354630293 +955000 ekin = 8.58263553139959 | erot = 9.308823031816 | epot = -72.3480940263229 | etot = -54.4566354631073 +956000 ekin = 8.66958271584179 | erot = 9.26689225473929 | epot = -72.393110433665 | etot = -54.4566354630839 +957000 ekin = 8.73983792556415 | erot = 9.20645883858331 | epot = -72.402932227037 | etot = -54.4566354628896 +958000 ekin = 8.79532848877231 | erot = 9.12577516410996 | epot = -72.3777391154678 | etot = -54.4566354625855 +959000 ekin = 8.83590266111342 | erot = 9.02777800336421 | epot = -72.3203161266023 | etot = -54.4566354621246 +960000 ekin = 8.85930075562178 | erot = 8.92058787880297 | epot = -72.2365240958907 | etot = -54.456635461466 +961000 ekin = 8.86161651519074 | erot = 8.8176620297481 | epot = -72.1359140055372 | etot = -54.4566354605984 +962000 ekin = 8.83799666717614 | erot = 8.73718807970271 | epot = -72.0318202064324 | etot = -54.4566354595536 +963000 ekin = 8.7834038645067 | erot = 8.70071313770526 | epot = -71.9407524606206 | etot = -54.4566354584087 +964000 ekin = 8.6933315650967 | erot = 8.73109905622396 | epot = -71.8810660786001 | etot = -54.4566354572794 +965000 ekin = 8.56440365903402 | erot = 8.84996493880067 | epot = -71.8710040541396 | etot = -54.4566354563049 +966000 ekin = 8.39482523796214 | erot = 9.07485296714587 | epot = -71.9263136607553 | etot = -54.4566354556473 +967000 ekin = 8.18467818887415 | erot = 9.41644113229026 | epot = -72.0577547766049 | etot = -54.4566354554405 +968000 ekin = 7.93626974430701 | erot = 9.8761337464021 | epot = -72.2690389465259 | etot = -54.4566354558168 +969000 ekin = 7.65431026894464 | erot = 10.4442911838587 | epot = -72.5552369095504 | etot = -54.4566354567471 +970000 ekin = 7.34450165167553 | erot = 11.1010614724236 | epot = -72.9021985821619 | etot = -54.4566354580628 +971000 ekin = 7.01497831136109 | erot = 11.8180138555475 | epot = -73.2896276264753 | etot = -54.4566354595667 +972000 ekin = 6.67661988307432 | erot = 12.561002201264 | epot = -73.6942575453412 | etot = -54.4566354610029 +973000 ekin = 6.34325563533771 | erot = 13.2935365140162 | epot = -74.093427611541 | etot = -54.4566354621871 +974000 ekin = 6.03126679101612 | erot = 13.9800756161257 | epot = -74.467977870057 | etot = -54.4566354629151 +975000 ekin = 5.75832704440613 | erot = 14.5910245181588 | epot = -74.8059870256856 | etot = -54.4566354631207 +976000 ekin = 5.54248690291485 | erot = 15.1042545810727 | epot = -75.103376946877 | etot = -54.4566354628895 +977000 ekin = 5.4003503184872 | erot = 15.5056612502236 | epot = -75.3626470311159 | etot = -54.4566354624051 +978000 ekin = 5.34501003153766 | erot = 15.7884985247711 | epot = -75.5901440181963 | etot = -54.4566354618875 +979000 ekin = 5.38417633217786 | erot = 15.9518932070818 | epot = -75.7927050007967 | etot = -54.456635461537 +980000 ekin = 5.51889158471155 | erot = 15.999058478668 | epot = -75.9745855248649 | etot = -54.4566354614853 +981000 ekin = 5.74308889432032 | erot = 15.9356762595534 | epot = -76.1354006156442 | etot = -54.4566354617704 +982000 ekin = 6.04407260764492 | erot = 15.7687916692872 | epot = -76.2694997392642 | etot = -54.456635462332 +983000 ekin = 6.4038298993232 | erot = 15.5063975907864 | epot = -76.3668629531362 | etot = -54.4566354630267 +984000 ekin = 6.80095841871057 | erot = 15.1576983609449 | epot = -76.4152922433134 | etot = -54.456635463658 +985000 ekin = 7.21291844142515 | erot = 14.7338425283028 | epot = -76.4033964337531 | etot = -54.4566354640251 +986000 ekin = 7.61828265636069 | erot = 14.2487453064303 | epot = -76.3236634267622 | etot = -54.4566354639712 +987000 ekin = 7.99866441020991 | erot = 13.7195510825214 | epot = -76.17485095616 | etot = -54.4566354634287 +988000 ekin = 8.34006634563207 | erot = 13.1663738041721 | epot = -75.9630756122385 | etot = -54.4566354624343 +989000 ekin = 8.63350862200756 | erot = 12.6111857672338 | epot = -75.7013298503602 | etot = -54.4566354611189 +990000 ekin = 8.87494555503115 | erot = 12.0760163566083 | epot = -75.4075973713094 | etot = -54.45663545967 +991000 ekin = 9.06461955877742 | erot = 11.5808385824354 | epot = -75.1020935994994 | etot = -54.4566354582866 +992000 ekin = 9.20608865934225 | erot = 11.1415830196626 | epot = -74.8043071361417 | etot = -54.4566354571369 +993000 ekin = 9.3051781291951 | erot = 10.7686313368412 | epot = -74.5304449223712 | etot = -54.4566354563349 +994000 ekin = 9.36905574676181 | erot = 10.4659766382208 | epot = -74.2916678409143 | etot = -54.4566354559316 +995000 ekin = 9.4055413677824 | erot = 10.2310751484372 | epot = -74.0932519721414 | etot = -54.4566354559218 +996000 ekin = 9.42266810575618 | erot = 10.055304234773 | epot = -73.934607796785 | etot = -54.4566354562558 +997000 ekin = 9.42843932276535 | erot = 9.92490942423686 | epot = -73.8099842038573 | etot = -54.4566354568551 +998000 ekin = 9.43069348804015 | erot = 9.82234985059454 | epot = -73.7096787962489 | etot = -54.4566354576142 +999000 ekin = 9.43700002885815 | erot = 9.72798019148381 | epot = -73.6216156787693 | etot = -54.4566354584274 +1000000 ekin = 9.45454475437508 | erot = 9.62197027192603 | epot = -73.5331504854538 | etot = -54.4566354591527 + 1000000 352.42265 -75.546285 2.0131342 -64.078606 -0.0098335381 39304000 +Loop time of 9.84056 on 1 procs for 1000000 steps with 10 atoms + +Performance: 149.787 ns/day, 0.160 hours/ns, 101620.202 timesteps/s, 1.016 Matom-step/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 | 7.6388 | 7.6388 | 7.6388 | 0.0 | 77.63 +Bond | 0.4116 | 0.4116 | 0.4116 | 0.0 | 4.18 +Neigh | 0.012626 | 0.012626 | 0.012626 | 0.0 | 0.13 +Comm | 0.25713 | 0.25713 | 0.25713 | 0.0 | 2.61 +Output | 0.11932 | 0.11932 | 0.11932 | 0.0 | 1.21 +Modify | 1.1253 | 1.1253 | 1.1253 | 0.0 | 11.44 +Other | | 0.2758 | | | 2.80 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:09 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..d9917b5143 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 @@ -0,0 +1,1113 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + 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 = 0.008 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna.real with DATE: 2024-04-26 +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 +Reading oxdna potential (excv) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxdna.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, 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 +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8452930576479 | etot = -54.4566354061168 +Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.11 | 7.116 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.414328 2.5690347 -71.23842 -0.031164648 39304000 +1000 ekin = 6.43820748574481 | erot = 17.3362209220524 | epot = -78.2310638156467 | etot = -54.4566354078494 +2000 ekin = 6.25962687713457 | erot = 17.7614973153004 | epot = -78.4777596014537 | etot = -54.4566354090187 +3000 ekin = 6.07700448778499 | erot = 18.0349390575317 | epot = -78.5685789546716 | etot = -54.4566354093549 +4000 ekin = 5.89744243690135 | erot = 18.1444655563223 | epot = -78.4985434019984 | etot = -54.4566354087747 +5000 ekin = 5.72921495795417 | erot = 18.089813534545 | epot = -78.2756638998997 | etot = -54.4566354074005 +6000 ekin = 5.58102962967702 | erot = 17.8818907378652 | epot = -77.9195557730909 | etot = -54.4566354055487 +7000 ekin = 5.46083564262917 | erot = 17.5394365844243 | epot = -77.4569076305326 | etot = -54.4566354034791 +8000 ekin = 5.37466374419897 | erot = 17.0860544650632 | epot = -76.9173536106637 | etot = -54.4566354014016 +9000 ekin = 5.32595754281565 | erot = 16.5482852541265 | epot = -76.3308781963651 | etot = -54.456635399423 +10000 ekin = 5.31554676342212 | erot = 15.9544138469034 | epot = -75.726596007792 | etot = -54.4566353974665 +11000 ekin = 5.34211698054861 | erot = 15.3332614944564 | epot = -75.1320138708453 | etot = -54.4566353958403 +12000 ekin = 5.40287038471206 | erot = 14.7110834230834 | epot = -74.5705892022623 | etot = -54.4566353944669 +13000 ekin = 5.49411526233303 | erot = 14.1110915850697 | epot = -74.061842240842 | etot = -54.4566353934393 +14000 ekin = 5.61166305682739 | erot = 13.5517399019597 | epot = -73.620038351625 | etot = -54.4566353928379 +15000 ekin = 5.75104953856992 | erot = 13.0453199784602 | epot = -73.2530049096301 | etot = -54.4566353926 +16000 ekin = 5.90767197595969 | erot = 12.5986167018217 | epot = -72.9629240705716 | etot = -54.4566353927902 +17000 ekin = 6.07693584949018 | erot = 12.2121424091129 | epot = -72.7457136520755 | etot = -54.4566353934724 +18000 ekin = 6.25447802454953 | erot = 11.8809715590397 | epot = -72.5920849774633 | etot = -54.456635393874 +19000 ekin = 6.43644156574403 | erot = 11.5970868983705 | epot = -72.4901638588708 | etot = -54.4566353947562 +20000 ekin = 6.61975078718435 | erot = 11.3493268347886 | epot = -72.4257130174612 | etot = -54.4566353954882 +21000 ekin = 6.80231654537102 | erot = 11.1279852357804 | epot = -72.3869371771082 | etot = -54.4566353959567 +22000 ekin = 6.98310666039517 | erot = 10.9264899080746 | epot = -72.3662319645786 | etot = -54.4566353961088 +23000 ekin = 7.16204136914452 | erot = 10.7423471683523 | epot = -72.3610239334526 | etot = -54.4566353959558 +24000 ekin = 7.33971202276069 | erot = 10.5772893708791 | epot = -72.3736367892021 | etot = -54.4566353955622 +25000 ekin = 7.51694389098104 | erot = 10.4366021288186 | epot = -72.4101814148953 | etot = -54.4566353950956 +26000 ekin = 7.69428547961043 | erot = 10.3277743414165 | epot = -72.4786952155958 | etot = -54.4566353945689 +27000 ekin = 7.87150355456855 | erot = 10.2597385959262 | epot = -72.5878775446629 | etot = -54.4566353941681 +28000 ekin = 8.04704621231831 | erot = 10.2410408314319 | epot = -72.7447224377784 | etot = -54.4566353940281 +29000 ekin = 8.21759311371884 | erot = 10.2782069424416 | epot = -72.9524354504283 | etot = -54.4566353942678 +30000 ekin = 8.37773815926537 | erot = 10.3742402092557 | epot = -73.2086137634978 | etot = -54.4566353949767 +31000 ekin = 8.51990636063666 | erot = 10.5273635253436 | epot = -73.5039052821701 | etot = -54.4566353961898 +32000 ekin = 8.63465075758022 | erot = 10.7302372452282 | epot = -73.8215234006611 | etot = -54.4566353978527 +33000 ekin = 8.71148242170772 | erot = 10.9699568578571 | epot = -74.138074679361 | etot = -54.4566353997962 +34000 ekin = 8.74030401673744 | erot = 11.2291118958909 | epot = -74.4260513143626 | etot = -54.4566354017342 +35000 ekin = 8.71331738120349 | erot = 11.4879439611377 | epot = -74.6578967456826 | etot = -54.4566354033414 +36000 ekin = 8.6270076806576 | erot = 11.7272655611852 | epot = -74.8109086460857 | etot = -54.4566354042429 +37000 ekin = 8.48360459165283 | erot = 11.9311379268702 | epot = -74.871377923066 | etot = -54.456635404543 +38000 ekin = 8.29146113848127 | erot = 12.0877506878437 | epot = -74.8358472300847 | etot = -54.4566354037597 +39000 ekin = 8.06413250091585 | erot = 12.193934384732 | epot = -74.7147022878405 | etot = -54.4566354021927 +40000 ekin = 7.81835387769415 | erot = 12.2536662217397 | epot = -74.5286554998775 | etot = -54.4566354004436 +41000 ekin = 7.57154460494732 | erot = 12.2737017000968 | epot = -74.3018817037919 | etot = -54.4566353987478 +42000 ekin = 7.33953370634753 | erot = 12.2616149193731 | epot = -74.0577840229946 | etot = -54.4566353972739 +43000 ekin = 7.13480148719676 | erot = 12.2251511246247 | epot = -73.8165880080337 | etot = -54.4566353962123 +44000 ekin = 6.96550034046782 | erot = 12.1705709864272 | epot = -73.5927067224907 | etot = -54.4566353955957 +45000 ekin = 6.83524619732735 | erot = 12.1023709627633 | epot = -73.3942525554547 | etot = -54.456635395364 +46000 ekin = 6.74354326448681 | erot = 12.0237258448786 | epot = -73.2239045047614 | etot = -54.456635395396 +47000 ekin = 6.68665553239108 | erot = 11.9373578617843 | epot = -73.0806487897224 | etot = -54.456635395547 +48000 ekin = 6.65871606123777 | erot = 11.8463393902399 | epot = -72.9616908473445 | etot = -54.4566353958669 +49000 ekin = 6.65288529209096 | erot = 11.753790570883 | epot = -72.8633112588596 | etot = -54.4566353958856 +50000 ekin = 6.66236602673595 | erot = 11.6656457317317 | epot = -72.7846471541945 | etot = -54.4566353957269 +51000 ekin = 6.6811133846848 | erot = 11.5899588724781 | epot = -72.7277076525686 | etot = -54.4566353954056 +52000 ekin = 6.70418283073775 | erot = 11.5360342718575 | epot = -72.6968524975888 | etot = -54.4566353949935 +53000 ekin = 6.72772596002251 | erot = 11.5133896479184 | epot = -72.6977510025402 | etot = -54.4566353945994 +54000 ekin = 6.74871529529539 | erot = 11.530730873965 | epot = -72.7360815636084 | etot = -54.456635394348 +55000 ekin = 6.76452000506643 | erot = 11.5943437358558 | epot = -72.8154991352808 | etot = -54.4566353943586 +56000 ekin = 6.77244089755618 | erot = 11.7063368897017 | epot = -72.9354131819756 | etot = -54.4566353947177 +57000 ekin = 6.76933125219097 | erot = 11.8641785052097 | epot = -73.0901451528751 | etot = -54.4566353954744 +58000 ekin = 6.75138787630819 | erot = 12.0602581117039 | epot = -73.2682813846355 | etot = -54.4566353966234 +59000 ekin = 6.71417211137197 | erot = 12.2820346405445 | epot = -73.4528421500115 | etot = -54.4566353980951 +60000 ekin = 6.65291138938061 | erot = 12.5128606065817 | epot = -73.6224073957175 | etot = -54.4566353997552 +61000 ekin = 6.56310936736069 | erot = 12.7334757971155 | epot = -73.7532205658834 | etot = -54.4566354014071 +62000 ekin = 6.44146738962339 | erot = 12.924115378406 | epot = -73.8222181708354 | etot = -54.456635402806 +63000 ekin = 6.28706349170159 | erot = 13.0670025811126 | epot = -73.8107014767365 | etot = -54.4566354039223 +64000 ekin = 6.10266894648004 | erot = 13.1477550766289 | epot = -73.707059427161 | etot = -54.4566354040521 +65000 ekin = 5.89591961177657 | erot = 13.159243189225 | epot = -73.5117982043025 | etot = -54.4566354033009 +66000 ekin = 5.67987986272372 | erot = 13.1031941166757 | epot = -73.2397093810282 | etot = -54.4566354016288 +67000 ekin = 5.47247153600082 | erot = 12.9892792342589 | epot = -72.9183861696817 | etot = -54.456635399422 +68000 ekin = 5.29472138366983 | erot = 12.8325717552517 | epot = -72.5839285358207 | etot = -54.4566353968992 +69000 ekin = 5.16838664772562 | erot = 12.6515520795182 | epot = -72.2765741217841 | etot = -54.4566353945403 +70000 ekin = 5.11229587755497 | erot = 12.4645483617666 | epot = -72.0334796321513 | etot = -54.4566353928297 +71000 ekin = 5.13861822273141 | erot = 12.286155039687 | epot = -71.8814086546595 | etot = -54.456635392241 +72000 ekin = 5.24919776269878 | erot = 12.1240996084996 | epot = -71.8299327640232 | etot = -54.4566353928249 +73000 ekin = 5.43492595011674 | erot = 11.9780482590885 | epot = -71.8696096036112 | etot = -54.4566353944059 +74000 ekin = 5.67784516722565 | erot = 11.8411405072579 | epot = -71.9756210710773 | etot = -54.4566353965938 +75000 ekin = 5.95413179780636 | erot = 11.7025554045176 | epot = -72.113322601217 | etot = -54.456635398893 +76000 ekin = 6.23821902238342 | erot = 11.550835238764 | epot = -72.2456896619923 | etot = -54.4566354008449 +77000 ekin = 6.50672473640307 | erot = 11.376950900624 | epot = -72.3403110391609 | etot = -54.4566354021339 +78000 ekin = 6.74134494190868 | erot = 11.176319005782 | epot = -72.3742993503304 | etot = -54.4566354026398 +79000 ekin = 6.93029998725172 | erot = 10.9493831098239 | epot = -72.3363184995026 | etot = -54.456635402427 +80000 ekin = 7.06837455802717 | erot = 10.7008607206271 | epot = -72.2258706803366 | etot = -54.4566354016823 +81000 ekin = 7.1559261286265 | erot = 10.4381578436606 | epot = -72.0507193729194 | etot = -54.4566354006323 +82000 ekin = 7.19737523755975 | erot = 10.169620475243 | epot = -71.8236311122788 | etot = -54.4566353994761 +83000 ekin = 7.19964138072444 | erot = 9.90319185133819 | epot = -71.5594686304058 | etot = -54.4566353983432 +84000 ekin = 7.17082378076146 | erot = 9.64576283606872 | epot = -71.2732220141215 | etot = -54.4566353972913 +85000 ekin = 7.11924100547725 | erot = 9.40319183443934 | epot = -70.9790682362418 | etot = -54.4566353963252 +86000 ekin = 7.05280646949722 | erot = 9.18075710620435 | epot = -70.69019897113 | etot = -54.4566353954284 +87000 ekin = 6.97865213852087 | erot = 8.98373783121296 | epot = -70.4190253643134 | etot = -54.4566353945796 +88000 ekin = 6.90290745250038 | erot = 8.81787505324958 | epot = -70.1774178995224 | etot = -54.4566353937725 +89000 ekin = 6.8305664368472 | erot = 8.68957621789595 | epot = -69.9767780477601 | etot = -54.4566353930169 +90000 ekin = 6.76540803039386 | erot = 8.60583660610408 | epot = -69.8278800288341 | etot = -54.4566353923362 +91000 ekin = 6.70995822419679 | erot = 8.57392290473218 | epot = -69.7405165206908 | etot = -54.4566353917618 +92000 ekin = 6.6654938760643 | erot = 8.6008929317492 | epot = -69.7230221991413 | etot = -54.4566353913278 +93000 ekin = 6.6320939224086 | erot = 8.69302362042084 | epot = -69.7817529338974 | etot = -54.456635391068 +94000 ekin = 6.60873879578613 | erot = 8.85520324232627 | epot = -69.9205774291246 | etot = -54.4566353910122 +95000 ekin = 6.59345542312922 | erot = 9.08998001250007 | epot = -70.1400708268598 | etot = -54.4566353912305 +96000 ekin = 6.5834981640273 | erot = 9.39670336713002 | epot = -70.4368369228347 | etot = -54.4566353916773 +97000 ekin = 6.57557086190908 | erot = 9.77232035429913 | epot = -70.804526608599 | etot = -54.4566353923908 +98000 ekin = 6.56607746070764 | erot = 10.2103280886849 | epot = -71.2330409427607 | etot = -54.4566353933681 +99000 ekin = 6.55139785883052 | erot = 10.7005188751583 | epot = -71.7085521285791 | etot = -54.4566353945903 +100000 ekin = 6.5281974472124 | erot = 11.2290265012449 | epot = -72.2138593444665 | etot = -54.4566353960093 +101000 ekin = 6.49377694354365 | erot = 11.7787444180737 | epot = -72.7291567591601 | etot = -54.4566353975427 +102000 ekin = 6.44645975182853 | erot = 12.3302092947493 | epot = -73.2333044456477 | etot = -54.4566353990699 +103000 ekin = 6.38599188040413 | erot = 12.8629861678438 | epot = -73.7056134486895 | etot = -54.4566354004416 +104000 ekin = 6.31389917689136 | erot = 13.3574827218768 | epot = -74.1280173002666 | etot = -54.4566354014985 +105000 ekin = 6.23372050746358 | erot = 13.796936503081 | epot = -74.487292412784 | etot = -54.4566354022394 +106000 ekin = 6.15161195850888 | erot = 14.1683082609525 | epot = -74.7765556218311 | etot = -54.4566354023697 +107000 ekin = 6.07599644252632 | erot = 14.4651582362854 | epot = -74.997790080969 | etot = -54.4566354021573 +108000 ekin = 6.01224980359702 | erot = 14.6879762973655 | epot = -75.1568615023399 | etot = -54.4566354013773 +109000 ekin = 5.96718055298296 | erot = 14.843530208706 | epot = -75.2673461618521 | etot = -54.4566354001632 +110000 ekin = 5.94906585806687 | erot = 14.943394624523 | epot = -75.3490958813013 | etot = -54.4566353987115 +111000 ekin = 5.96692254396536 | erot = 15.0017732632805 | epot = -75.4253312044823 | etot = -54.4566353972364 +112000 ekin = 6.02963894580617 | erot = 15.0332002745141 | epot = -75.5194746162447 | etot = -54.4566353959245 +113000 ekin = 6.14472749189804 | erot = 15.0506190089294 | epot = -75.6519818961805 | etot = -54.456635395353 +114000 ekin = 6.31294119125814 | erot = 15.0641400294533 | epot = -75.8337166157251 | etot = -54.4566353950137 +115000 ekin = 6.53170723497647 | erot = 15.0810976270009 | epot = -76.0694402570546 | etot = -54.4566353950772 +116000 ekin = 6.79565473868305 | erot = 15.1058873747017 | epot = -76.3581775089261 | etot = -54.4566353955414 +117000 ekin = 7.09589353296846 | erot = 15.1399747310391 | epot = -76.6925036604087 | etot = -54.4566353964011 +118000 ekin = 7.42010913176748 | erot = 15.1818878453232 | epot = -77.0586323747352 | etot = -54.4566353976445 +119000 ekin = 7.75291308545818 | erot = 15.2271156041078 | epot = -77.4366640887991 | etot = -54.4566353992331 +120000 ekin = 8.07655694001048 | erot = 15.2680755527854 | epot = -77.8012678938729 | etot = -54.456635401077 +121000 ekin = 8.3720928345245 | erot = 15.2944252034459 | epot = -78.1231534409883 | etot = -54.4566354030179 +122000 ekin = 8.62097203571297 | erot = 15.2939565964165 | epot = -78.3715640369595 | etot = -54.4566354048301 +123000 ekin = 8.80691805373792 | erot = 15.2541302313797 | epot = -78.5176836913799 | etot = -54.4566354062623 +124000 ekin = 8.91774775140796 | erot = 15.1640393169118 | epot = -78.5384224754126 | etot = -54.4566354070929 +125000 ekin = 8.94673865107553 | erot = 15.0163758445778 | epot = -78.4197499028398 | etot = -54.4566354071866 +126000 ekin = 8.89353504113502 | erot = 14.8103810343866 | epot = -78.1605514820973 | etot = -54.4566354065757 +127000 ekin = 8.76295715660881 | erot = 14.5505246086881 | epot = -77.7701171706755 | etot = -54.4566354053786 +128000 ekin = 8.56412338279188 | erot = 14.2447148868095 | epot = -77.2654736732318 | etot = -54.4566354036303 +129000 ekin = 8.30999977775227 | erot = 13.9056008475451 | epot = -76.6722360268316 | etot = -54.4566354015342 +130000 ekin = 8.01598983357864 | erot = 13.5489784634651 | epot = -76.0216036963415 | etot = -54.4566353992978 +131000 ekin = 7.69860752663272 | erot = 13.1919736282187 | epot = -75.3472165519605 | etot = -54.4566353971091 +132000 ekin = 7.37433696937962 | erot = 12.851299020498 | epot = -74.6822713849979 | etot = -54.4566353951203 +133000 ekin = 7.05872362614942 | erot = 12.5417941515438 | epot = -74.0571531711352 | etot = -54.4566353934419 +134000 ekin = 6.76570888199004 | erot = 12.2753542959287 | epot = -73.4976985700589 | etot = -54.4566353921402 +135000 ekin = 6.50719363731323 | erot = 12.0602549647537 | epot = -73.0240839933238 | etot = -54.4566353912568 +136000 ekin = 6.29279008475048 | erot = 11.9007669358439 | epot = -72.6501924113933 | etot = -54.456635390799 +137000 ekin = 6.12970978276592 | erot = 11.7970576302993 | epot = -72.3834028038277 | etot = -54.4566353907625 +138000 ekin = 6.02274351233308 | erot = 11.7455123962492 | epot = -72.2248912997151 | etot = -54.4566353911327 +139000 ekin = 5.97430404723539 | erot = 11.7390412107208 | epot = -72.169980649849 | etot = -54.4566353918928 +140000 ekin = 5.98449840319435 | erot = 11.766192115145 | epot = -72.2073259113389 | etot = -54.4566353929996 +141000 ekin = 6.05122402382894 | erot = 11.8123445028313 | epot = -72.3202039210585 | etot = -54.4566353943982 +142000 ekin = 6.17031735772885 | erot = 11.8604415111205 | epot = -72.4873942648603 | etot = -54.456635396011 +143000 ekin = 6.33577810129594 | erot = 11.8919671618443 | epot = -72.6843806606496 | etot = -54.4566353975093 +144000 ekin = 6.54009118321911 | erot = 11.8891339130619 | epot = -72.8858604955051 | etot = -54.4566353992241 +145000 ekin = 6.77465866642021 | erot = 11.8352952468168 | epot = -73.0665893139978 | etot = -54.4566354007608 +146000 ekin = 7.03032727827779 | erot = 11.7160091899335 | epot = -73.2029718703312 | etot = -54.4566354021199 +147000 ekin = 7.29660189209746 | erot = 11.5221059419082 | epot = -73.2753432368922 | etot = -54.4566354028866 +148000 ekin = 7.56407690493411 | erot = 11.2503448019254 | epot = -73.271057109966 | etot = -54.4566354031065 +149000 ekin = 7.82544292003312 | erot = 10.9039979828626 | epot = -73.1860763056627 | etot = -54.456635402767 +150000 ekin = 8.07517324147515 | erot = 10.4929858681088 | epot = -73.0247945114901 | etot = -54.4566354019061 +151000 ekin = 8.30975251519315 | erot = 10.0330103746804 | epot = -72.7993982905134 | etot = -54.4566354006398 +152000 ekin = 8.52766332329339 | erot = 9.54393934172104 | epot = -72.5282380641334 | etot = -54.456635399119 +153000 ekin = 8.72913641124975 | erot = 9.04783809539102 | epot = -72.2336099041502 | etot = -54.4566353975094 +154000 ekin = 8.91570927169019 | erot = 8.56693447900203 | epot = -71.9392791466633 | etot = -54.4566353959711 +155000 ekin = 9.08966068414541 | erot = 8.1217860763806 | epot = -71.668082155165 | etot = -54.456635394639 +156000 ekin = 9.25339893961263 | erot = 7.72982624258207 | epot = -71.4398605758096 | etot = -54.4566353936149 +157000 ekin = 9.40888952795367 | erot = 7.4043648312674 | epot = -71.2698897521792 | etot = -54.4566353929582 +158000 ekin = 9.55717923885758 | erot = 7.15403664791629 | epot = -71.1678512794919 | etot = -54.456635392718 +159000 ekin = 9.69792111012121 | erot = 6.98265633604506 | epot = -71.1372128390497 | etot = -54.4566353928835 +160000 ekin = 9.82919776336712 | erot = 6.88943769583961 | epot = -71.1752708526339 | etot = -54.4566353934271 +161000 ekin = 9.94745815557405 | erot = 6.86952397448919 | epot = -71.273617524353 | etot = -54.4566353942898 +162000 ekin = 10.0476105552149 | erot = 6.91481023380469 | epot = -71.419056184406 | etot = -54.4566353953863 +163000 ekin = 10.1232836123725 | erot = 7.01503930069418 | epot = -71.5949583096716 | etot = -54.4566353966049 +164000 ekin = 10.1672576282714 | erot = 7.15913239145027 | epot = -71.7830254175348 | etot = -54.4566353978131 +165000 ekin = 10.1720616886925 | erot = 7.33667115267616 | epot = -71.9653682402332 | etot = -54.4566353988645 +166000 ekin = 10.1307181898823 | erot = 7.53939136045619 | epot = -72.1267449499579 | etot = -54.4566353996194 +167000 ekin = 10.037590674084 | erot = 7.76248640952783 | epot = -72.2567124835707 | etot = -54.4566353999589 +168000 ekin = 9.88925393886035 | erot = 8.00550722627906 | epot = -72.3513965649497 | etot = -54.4566353998102 +169000 ekin = 9.68526445660093 | erot = 8.27264999921073 | epot = -72.4145498549769 | etot = -54.4566353991653 +170000 ekin = 9.42867794112066 | erot = 8.57229328100171 | epot = -72.457606620215 | etot = -54.4566353980927 +171000 ekin = 9.1261691081717 | erot = 8.91577619747958 | epot = -72.4985807023853 | etot = -54.456635396734 +172000 ekin = 8.78767440912551 | erot = 9.3155762089852 | epot = -72.5598860133929 | etot = -54.4566353952822 +173000 ekin = 8.43089026296227 | erot = 9.784044663189 | epot = -72.6715703175853 | etot = -54.456635391434 +174000 ekin = 8.08808636306041 | erot = 10.3303519242776 | epot = -72.8750736787362 | etot = -54.4566353913982 +175000 ekin = 7.76683289792949 | erot = 10.9528766887188 | epot = -73.176344978273 | etot = -54.4566353916247 +176000 ekin = 7.47165533674071 | erot = 11.6455953906595 | epot = -73.5738861195204 | etot = -54.4566353921202 +177000 ekin = 7.20644207982307 | erot = 12.3989755240444 | epot = -74.0620529967119 | etot = -54.4566353928445 +178000 ekin = 6.97426478507405 | erot = 13.2002588275732 | epot = -74.6311590065916 | etot = -54.4566353939443 +179000 ekin = 6.77739061781677 | erot = 14.034248956951 | epot = -75.2682749696775 | etot = -54.4566353949098 +180000 ekin = 6.61743414637963 | erot = 14.8862774181183 | epot = -75.9603469603592 | etot = -54.4566353958613 +181000 ekin = 6.49561144162575 | erot = 15.7407037445534 | epot = -76.6929505832078 | etot = -54.4566353970286 +182000 ekin = 6.41305807096253 | erot = 16.5823414720865 | epot = -77.452034940881 | etot = -54.456635397832 +183000 ekin = 6.37104675400798 | erot = 17.3988622631897 | epot = -78.2265444156999 | etot = -54.4566353985022 +184000 ekin = 6.37106698283396 | erot = 18.1794275278836 | epot = -79.0071299097841 | etot = -54.4566353990665 +185000 ekin = 6.41462378113729 | erot = 18.9143606927311 | epot = -79.7856198734746 | etot = -54.4566353996061 +186000 ekin = 6.50261133383612 | erot = 19.5944597960639 | epot = -80.553706530162 | etot = -54.456635400262 +187000 ekin = 6.63422049770768 | erot = 20.2099561332651 | epot = -81.3008120321887 | etot = -54.456635401216 +188000 ekin = 6.80553106495658 | erot = 20.7492823612688 | epot = -82.011448828868 | etot = -54.4566354026426 +189000 ekin = 7.00817768192241 | erot = 21.1980708186833 | epot = -82.6628839052214 | etot = -54.4566354046157 +190000 ekin = 7.22864796075561 | erot = 21.5390297894763 | epot = -83.2243131572599 | etot = -54.456635407028 +191000 ekin = 7.4476762261859 | erot = 21.7493732842279 | epot = -83.6536849211055 | etot = -54.4566354106917 +192000 ekin = 7.64121438364872 | erot = 21.8048177890289 | epot = -83.9026675850806 | etot = -54.456635412403 +193000 ekin = 7.78824892260277 | erot = 21.6992058928584 | epot = -83.9440902285507 | etot = -54.4566354130896 +194000 ekin = 7.87254337485953 | erot = 21.437602193847 | epot = -83.7667809811829 | etot = -54.4566354124764 +195000 ekin = 7.88497345911802 | erot = 21.0375935324412 | epot = -83.3792024018214 | etot = -54.4566354102622 +196000 ekin = 7.82453658224934 | erot = 20.5298119321333 | epot = -82.8109839217721 | etot = -54.4566354073895 +197000 ekin = 7.69767210841737 | erot = 19.950811734812 | epot = -82.1051192473219 | etot = -54.4566354040925 +198000 ekin = 7.51634139121972 | erot = 19.3371432855416 | epot = -81.3101200775087 | etot = -54.4566354007473 +199000 ekin = 7.29564803023246 | erot = 18.7233240020315 | epot = -80.4756074302738 | etot = -54.4566353980098 +200000 ekin = 7.05166010690275 | erot = 18.1350524779769 | epot = -79.6433479808032 | etot = -54.4566353959236 +201000 ekin = 6.79981173468412 | erot = 17.5880304600566 | epot = -78.8444775892884 | etot = -54.4566353945477 +202000 ekin = 6.55389933641319 | erot = 17.0888778993463 | epot = -78.0994126296062 | etot = -54.4566353938467 +203000 ekin = 6.32553919621424 | erot = 16.6360378263841 | epot = -77.4182124163399 | etot = -54.4566353937415 +204000 ekin = 6.12389632660782 | erot = 16.2211717958518 | epot = -76.8017035165952 | etot = -54.4566353941356 +205000 ekin = 5.95555200640684 | erot = 15.8307416505757 | epot = -76.2429290519083 | etot = -54.4566353949257 +206000 ekin = 5.82446904491528 | erot = 15.4476864597769 | epot = -75.728790900684 | etot = -54.4566353959918 +207000 ekin = 5.73208912867381 | erot = 15.0532400346077 | epot = -75.2419645604683 | etot = -54.4566353971868 +208000 ekin = 5.67762302906544 | erot = 14.6289641823349 | epot = -74.7632226097329 | etot = -54.4566353983326 +209000 ekin = 5.65855387682248 | erot = 14.1589879691241 | epot = -74.2741772451826 | etot = -54.456635399236 +210000 ekin = 5.67127672991778 | erot = 13.6322671582832 | epot = -73.760179287929 | etot = -54.456635399728 +211000 ekin = 5.71170069345543 | erot = 13.0444908839498 | epot = -73.2128269771126 | etot = -54.4566353997073 +212000 ekin = 5.77562712093054 | erot = 12.3991887587355 | epot = -72.6314512788375 | etot = -54.4566353991715 +213000 ekin = 5.85883014811436 | erot = 11.7077170437825 | epot = -72.0231825901079 | etot = -54.4566353982111 +214000 ekin = 5.95693715945814 | erot = 10.9880856586548 | epot = -71.4016582150883 | etot = -54.4566353969753 +215000 ekin = 6.06530009270476 | erot = 10.2628764798238 | epot = -70.7848119681625 | etot = -54.456635395634 +216000 ekin = 6.17899119914079 | erot = 9.5566641239572 | epot = -70.1922907174491 | etot = -54.4566353943512 +217000 ekin = 6.29291855291775 | erot = 8.89336715125394 | epot = -69.6429210974408 | etot = -54.4566353932691 +218000 ekin = 6.40196857726172 | erot = 8.2938959967619 | epot = -69.1524999665194 | etot = -54.4566353924958 +219000 ekin = 6.501101734084 | erot = 7.77437623954234 | epot = -68.73211336572 | etot = -54.4566353920937 +220000 ekin = 6.58540342133204 | erot = 7.34511996776021 | epot = -68.3871587811666 | etot = -54.4566353920744 +221000 ekin = 6.65014690325988 | erot = 7.01039395844519 | epot = -68.1171762541006 | etot = -54.4566353923955 +222000 ekin = 6.69092576193491 | erot = 6.76891043700687 | epot = -67.9164715919178 | etot = -54.456635392976 +223000 ekin = 6.70387621885061 | erot = 6.61487073126159 | epot = -67.7753823438195 | etot = -54.4566353937073 +224000 ekin = 6.6859658221951 | erot = 6.53933741261943 | epot = -67.6819386292903 | etot = -54.4566353944758 +225000 ekin = 6.63529509868586 | erot = 6.53169516027613 | epot = -67.6236256540918 | etot = -54.4566353951298 +226000 ekin = 6.55134622983753 | erot = 6.58124861354915 | epot = -67.5892302390907 | etot = -54.456635395704 +227000 ekin = 6.4351258237356 | erot = 6.67786339098986 | epot = -67.5696246108199 | etot = -54.4566353960945 +228000 ekin = 6.2891982597207 | erot = 6.81242105498861 | epot = -67.5582547110039 | etot = -54.4566353962946 +229000 ekin = 6.11758034387043 | erot = 6.9773732234486 | epot = -67.551588963642 | etot = -54.4566353963229 +230000 ekin = 5.92553219663407 | erot = 7.16667727721339 | epot = -67.5488448700583 | etot = -54.4566353962108 +231000 ekin = 5.71928874368935 | erot = 7.37558258297045 | epot = -67.5515067226471 | etot = -54.4566353959873 +232000 ekin = 5.50576904745257 | erot = 7.60029005185209 | epot = -67.5626944950116 | etot = -54.4566353957069 +233000 ekin = 5.29228522017016 | erot = 7.83763848257012 | epot = -67.5865590981282 | etot = -54.456635395388 +234000 ekin = 5.08626778915252 | erot = 8.08497235755395 | epot = -67.6278755417667 | etot = -54.4566353950602 +235000 ekin = 4.89496149390852 | erot = 8.33993380345567 | epot = -67.6915306921206 | etot = -54.4566353947564 +236000 ekin = 4.72510766288859 | erot = 8.60023942151853 | epot = -67.7819824789156 | etot = -54.4566353945085 +237000 ekin = 4.58266891059355 | erot = 8.86352045028253 | epot = -67.9028247552247 | etot = -54.4566353943486 +238000 ekin = 4.4725435285652 | erot = 9.12714914792106 | epot = -68.0563280707871 | etot = -54.4566353943009 +239000 ekin = 4.39832589608195 | erot = 9.38815494537151 | epot = -68.2431162358287 | etot = -54.4566353943752 +240000 ekin = 4.36214482372901 | erot = 9.64329675760364 | epot = -68.4620769758926 | etot = -54.45663539456 +241000 ekin = 4.36460414736138 | erot = 9.88932905774764 | epot = -68.7105685999319 | etot = -54.4566353948228 +242000 ekin = 4.40483557566148 | erot = 10.1234012790534 | epot = -68.9848722498409 | etot = -54.456635395126 +243000 ekin = 4.4806558711343 | erot = 10.3436288280303 | epot = -69.2809200945631 | etot = -54.4566353953985 +244000 ekin = 4.58880538052901 | erot = 10.5497091929712 | epot = -69.5951499691031 | etot = -54.456635395603 +245000 ekin = 4.72523059106174 | erot = 10.7433050692489 | epot = -69.9251710560126 | etot = -54.4566353957019 +246000 ekin = 4.88536596035982 | erot = 10.9281953102969 | epot = -70.2701966663511 | etot = -54.4566353956944 +247000 ekin = 5.06437032892696 | erot = 11.1100753168562 | epot = -70.631081041388 | etot = -54.4566353956048 +248000 ekin = 5.25728039314947 | erot = 11.295977903806 | epot = -71.0098936924454 | etot = -54.45663539549 +249000 ekin = 5.4590578306862 | erot = 11.493349888506 | epot = -71.4090431146249 | etot = -54.4566353954327 +250000 ekin = 5.66452726893982 | erot = 11.7088807610528 | epot = -71.8300434255207 | etot = -54.4566353955281 +251000 ekin = 5.86822964772049 | erot = 11.9472357725923 | epot = -72.2721008161799 | etot = -54.4566353958671 +252000 ekin = 6.06424926084244 | erot = 12.2098996244403 | epot = -72.7307842817972 | etot = -54.4566353965145 +253000 ekin = 6.24611969949034 | erot = 12.4943889560497 | epot = -73.1971440530269 | etot = -54.4566353974869 +254000 ekin = 6.40686577704143 | erot = 12.7940520504554 | epot = -73.6575532262011 | etot = -54.4566353987043 +255000 ekin = 6.53934545678203 | erot = 13.0988013252464 | epot = -74.094782182033 | etot = -54.4566354000046 +256000 ekin = 6.63702718994409 | erot = 13.3967890648217 | epot = -74.4904516559556 | etot = -54.4566354011898 +257000 ekin = 6.69481406277285 | erot = 13.6763952361342 | epot = -74.8278447009679 | etot = -54.4566354020609 +258000 ekin = 6.70987363015829 | erot = 13.9283274305686 | epot = -75.0948364631864 | etot = -54.4566354024595 +259000 ekin = 6.68224111902752 | erot = 14.1473011903223 | epot = -75.2861777116964 | etot = -54.4566354023465 +260000 ekin = 6.6149121085367 | erot = 14.332625913678 | epot = -75.4041734240278 | etot = -54.4566354018132 +261000 ekin = 6.51341628163392 | erot = 14.487436852557 | epot = -75.4574885351744 | etot = -54.4566354009835 +262000 ekin = 6.38501100285228 | erot = 14.6175606151421 | epot = -75.4592070180357 | etot = -54.4566354000413 +263000 ekin = 6.23771961613781 | erot = 14.7299444235393 | epot = -75.4242994388476 | etot = -54.4566353991704 +264000 ekin = 6.07941608333323 | erot = 14.8311371615553 | epot = -75.3671886433762 | etot = -54.4566353984877 +265000 ekin = 5.91710326790354 | erot = 14.9261997269373 | epot = -75.2999383929177 | etot = -54.4566353980769 +266000 ekin = 5.75646622878376 | erot = 15.0179796909013 | epot = -75.2310813176621 | etot = -54.456635397977 +267000 ekin = 5.60176709254105 | erot = 15.1066567649974 | epot = -75.1650592557177 | etot = -54.4566353981793 +268000 ekin = 5.45614222906157 | erot = 15.1896161580118 | epot = -75.1023937856842 | etot = -54.4566353986109 +269000 ekin = 5.32233940193233 | erot = 15.2616013239948 | epot = -75.0405761254044 | etot = -54.4566353994772 +270000 ekin = 5.20386526321353 | erot = 15.3134126784878 | epot = -74.9739133416008 | etot = -54.4566353998994 +271000 ekin = 5.10636511575788 | erot = 15.3371670926565 | epot = -74.9001676083405 | etot = -54.4566353999261 +272000 ekin = 5.0388326775387 | erot = 15.3275595144047 | epot = -74.8230275914564 | etot = -54.456635399513 +273000 ekin = 5.0140854035876 | erot = 15.2821242951824 | epot = -74.7528450973405 | etot = -54.4566353985705 +274000 ekin = 5.04781979148567 | erot = 15.2024861316973 | epot = -74.706941320485 | etot = -54.4566353973021 +275000 ekin = 5.15587366097644 | erot = 15.0944379866226 | epot = -74.7069470435752 | etot = -54.4566353959761 +276000 ekin = 5.35005421474597 | erot = 14.9659067954337 | epot = -74.7725964054856 | etot = -54.4566353953059 +277000 ekin = 5.63375697520818 | erot = 14.8238362815561 | epot = -74.9142286522922 | etot = -54.4566353955279 +278000 ekin = 5.99906841358956 | erot = 14.6726954109915 | epot = -75.1283992213069 | etot = -54.4566353967258 +279000 ekin = 6.42677541448279 | erot = 14.5136733620326 | epot = -75.3970841751134 | etot = -54.456635398598 +280000 ekin = 6.88949881397129 | erot = 14.345769085061 | epot = -75.6919032996845 | etot = -54.4566354006523 +281000 ekin = 7.35667779023604 | erot = 14.1678579049855 | epot = -75.9811710982522 | etot = -54.4566354030307 +282000 ekin = 7.7988383699336 | erot = 13.978315493388 | epot = -76.2337892675015 | etot = -54.4566354041799 +283000 ekin = 8.19321965983599 | erot = 13.7803017892219 | epot = -76.4301568534981 | etot = -54.4566354044402 +284000 ekin = 8.52580258151957 | erot = 13.5821927274793 | epot = -76.5646307128652 | etot = -54.4566354038664 +285000 ekin = 8.79108509960268 | erot = 13.3960919484868 | epot = -76.6438124507651 | etot = -54.4566354026756 +286000 ekin = 8.99063008546389 | erot = 13.2361528285341 | epot = -76.6834183151734 | etot = -54.4566354011754 +287000 ekin = 9.13077921529927 | erot = 13.1164348721742 | epot = -76.7038494871529 | etot = -54.4566353996795 +288000 ekin = 9.22018153921315 | erot = 13.0487287839825 | epot = -76.7255457216534 | etot = -54.4566353984578 +289000 ekin = 9.26763004982475 | erot = 13.0407273170656 | epot = -76.7649927645839 | etot = -54.4566353976935 +290000 ekin = 9.28050533355268 | erot = 13.0948336925554 | epot = -76.831974423572 | etot = -54.4566353974639 +291000 ekin = 9.26393617617883 | erot = 13.2077741770254 | epot = -76.9283457509546 | etot = -54.4566353977503 +292000 ekin = 9.2206269689545 | erot = 13.3710137562633 | epot = -77.0482761236731 | etot = -54.4566353984553 +293000 ekin = 9.15118773751851 | erot = 13.5717951426576 | epot = -77.1796182796211 | etot = -54.456635399445 +294000 ekin = 9.05474970264902 | erot = 13.7942987417148 | epot = -77.3056838449873 | etot = -54.4566354006235 +295000 ekin = 8.9296668264409 | erot = 14.0208093015791 | epot = -77.4071115298294 | etot = -54.4566354018094 +296000 ekin = 8.77417741279813 | erot = 14.2335710238213 | epot = -77.4643838395581 | etot = -54.4566354029387 +297000 ekin = 8.58698226598745 | erot = 14.4154370340251 | epot = -77.4590547039454 | etot = -54.4566354039329 +298000 ekin = 8.36775865344672 | erot = 14.55062084961 | epot = -77.37501490777 | etot = -54.4566354047133 +299000 ekin = 8.11762616774734 | erot = 14.6254987182077 | epot = -77.199760291155 | etot = -54.4566354051999 +300000 ekin = 7.83954023620377 | erot = 14.6294629242875 | epot = -76.9256385658109 | etot = -54.4566354053197 +301000 ekin = 7.53854212204226 | erot = 14.5557510868017 | epot = -76.550928613871 | etot = -54.456635405027 +302000 ekin = 7.22177736042507 | erot = 14.4020878566535 | epot = -76.0805006213951 | etot = -54.4566354043166 +303000 ekin = 6.89822321248575 | erot = 14.1709638782381 | epot = -75.52582249396 | etot = -54.4566354032361 +304000 ekin = 6.5781308385865 | erot = 13.8694446267246 | epot = -74.9042108671869 | etot = -54.4566354018759 +305000 ekin = 6.27226349854811 | erot = 13.5085175341625 | epot = -74.2374164330635 | etot = -54.4566354003529 +306000 ekin = 5.99106804508657 | erot = 13.1021011111668 | epot = -73.5498045550402 | etot = -54.4566353987867 +307000 ekin = 5.74393176217499 | erot = 12.6659083209208 | epot = -72.8664754803767 | etot = -54.4566353972809 +308000 ekin = 5.53864569893549 | erot = 12.2163535665898 | epot = -72.2116346614312 | etot = -54.4566353959058 +309000 ekin = 5.38113513069954 | erot = 11.7694200620394 | epot = -71.6071905875296 | etot = -54.4566353947906 +310000 ekin = 5.27545873877812 | erot = 11.3397497111531 | epot = -71.071843843725 | etot = -54.4566353937938 +311000 ekin = 5.22395041073517 | erot = 10.9408344797234 | epot = -70.62142028347 | etot = -54.4566353930114 +312000 ekin = 5.22743903848079 | erot = 10.5841016940056 | epot = -70.2681761249511 | etot = -54.4566353924647 +313000 ekin = 5.28546710256986 | erot = 10.2783241765405 | epot = -70.0204266712983 | etot = -54.456635392188 +314000 ekin = 5.39643142780591 | erot = 10.0290048888967 | epot = -69.8820717089291 | etot = -54.4566353922265 +315000 ekin = 5.55762409515217 | erot = 9.83776650485558 | epot = -69.8520259926288 | etot = -54.4566353926211 +316000 ekin = 5.7651953236205 | erot = 9.70186120841432 | epot = -69.9236919254333 | etot = -54.4566353933985 +317000 ekin = 6.01409543293256 | erot = 9.61396213872118 | epot = -70.0846929662035 | etot = -54.4566353945497 +318000 ekin = 6.29807297065279 | erot = 9.56241760985219 | epot = -70.3171259765194 | etot = -54.4566353960145 +319000 ekin = 6.60980622313929 | erot = 9.53213013022109 | epot = -70.5985717510326 | etot = -54.4566353976722 +320000 ekin = 6.94122281959915 | erot = 9.50614507367891 | epot = -70.9040032926207 | etot = -54.4566353993426 +321000 ekin = 7.28401648903199 | erot = 9.46788297195665 | epot = -71.2085348617973 | etot = -54.4566354008087 +322000 ekin = 7.63030660902592 | erot = 9.40373715746107 | epot = -71.4906791683431 | etot = -54.4566354018561 +323000 ekin = 7.97332122461047 | erot = 9.30554772849627 | epot = -71.7355043554335 | etot = -54.4566354023268 +324000 ekin = 8.30794457963584 | erot = 9.17235846963436 | epot = -71.936938451434 | etot = -54.4566354021638 +325000 ekin = 8.63098140949411 | erot = 9.01095664414776 | epot = -72.09857345507 | etot = -54.4566354014281 +326000 ekin = 8.94105719146425 | erot = 8.83498929957085 | epot = -72.2326818913245 | etot = -54.4566354002894 +327000 ekin = 9.23817100548276 | erot = 8.66283136635856 | epot = -72.357637770827 | etot = -54.4566353989857 +328000 ekin = 9.52300348811115 | erot = 8.51468348398446 | epot = -72.4943223698665 | etot = -54.4566353977709 +329000 ekin = 9.79612481313189 | erot = 8.40948710595479 | epot = -72.6622473159623 | etot = -54.4566353968756 +330000 ekin = 10.0572432527148 | erot = 8.3621635183362 | epot = -72.876042167527 | etot = -54.456635396476 +331000 ekin = 10.3046041371606 | erot = 8.38150606119792 | epot = -73.1427455950411 | etot = -54.4566353966826 +332000 ekin = 10.5346182384475 | erot = 8.46889046679882 | epot = -73.4601441027738 | etot = -54.4566353975274 +333000 ekin = 10.7417838215547 | erot = 8.6178796365307 | epot = -73.8162988570423 | etot = -54.456635398957 +334000 ekin = 10.9189661695274 | erot = 8.81478419867182 | epot = -74.1903857690225 | etot = -54.4566354008232 +335000 ekin = 11.0580923139719 | erot = 9.04024450356191 | epot = -74.5549722204147 | etot = -54.4566354028809 +336000 ekin = 11.1512758054888 | erot = 9.27184425622038 | epot = -74.8797554665068 | etot = -54.4566354047977 +337000 ekin = 11.1922834106664 | erot = 9.4875878809539 | epot = -75.1365066978262 | etot = -54.4566354062058 +338000 ekin = 11.1781049966213 | erot = 9.66977867523749 | epot = -75.3045190786353 | etot = -54.4566354067765 +339000 ekin = 11.1102530741368 | erot = 9.80853289682485 | epot = -75.3754213772729 | etot = -54.4566354063113 +340000 ekin = 10.9953916139881 | erot = 9.90404205087346 | epot = -75.3560690696715 | etot = -54.4566354048099 +341000 ekin = 10.8450335653229 | erot = 9.96690251907219 | epot = -75.2685714868729 | etot = -54.4566354024778 +342000 ekin = 10.6743190321432 | erot = 10.0163513348956 | epot = -75.1473057667146 | etot = -54.4566353996758 +343000 ekin = 10.5001667181566 | erot = 10.0768603504166 | epot = -75.0336624653962 | etot = -54.456635396823 +344000 ekin = 10.3392423699684 | erot = 10.1739542078124 | epot = -74.9698319720935 | etot = -54.4566353943128 +345000 ekin = 10.2061520845131 | erot = 10.3301605012967 | epot = -74.9929479782567 | etot = -54.4566353924469 +346000 ekin = 10.112097481436 | erot = 10.5617272299143 | epot = -75.1304601027748 | etot = -54.4566353914245 +347000 ekin = 10.0640336630371 | erot = 10.8763584969724 | epot = -75.3970275513622 | etot = -54.4566353913527 +348000 ekin = 10.0642411405202 | erot = 11.2719278614765 | epot = -75.7928043942647 | etot = -54.456635392268 +349000 ekin = 10.1101933212711 | erot = 11.7360295300931 | epot = -76.3028582455133 | etot = -54.4566353941491 +350000 ekin = 10.1946552474078 | erot = 12.2463088365544 | epot = -76.8975994808607 | etot = -54.4566353968986 +351000 ekin = 10.3060455438612 | erot = 12.7716910290036 | epot = -77.5343719731905 | etot = -54.4566354003258 +352000 ekin = 10.4291816280477 | erot = 13.2747779707961 | epot = -78.160595002948 | etot = -54.4566354041043 +353000 ekin = 10.5465535663563 | erot = 13.7156648337593 | epot = -78.718853807883 | etot = -54.4566354077673 +354000 ekin = 10.6401856668622 | erot = 14.0571283974538 | epot = -79.1539494750778 | etot = -54.4566354107618 +355000 ekin = 10.6939351373338 | erot = 14.270558563148 | epot = -79.4211291130393 | etot = -54.4566354125575 +356000 ekin = 10.6958108467991 | erot = 14.341360446691 | epot = -79.4938067062953 | etot = -54.4566354128053 +357000 ekin = 10.6397218282593 | erot = 14.272243304566 | epot = -79.368600544282 | etot = -54.4566354114567 +358000 ekin = 10.5263737986286 | erot = 14.0832351439846 | epot = -79.0662443502896 | etot = -54.4566354076763 +359000 ekin = 10.3671285162307 | erot = 13.8092183812934 | epot = -78.6329823019441 | etot = -54.45663540442 +360000 ekin = 10.1731657793225 | erot = 13.4915210097263 | epot = -78.1213221900204 | etot = -54.4566354009716 +361000 ekin = 9.95567993139114 | erot = 13.1714056563755 | epot = -77.5837209856629 | etot = -54.4566353978963 +362000 ekin = 9.72639985071578 | erot = 12.8842804433156 | epot = -77.0673156896208 | etot = -54.4566353955895 +363000 ekin = 9.49607796369864 | erot = 12.6551764253562 | epot = -76.6078897832988 | etot = -54.456635394244 +364000 ekin = 9.2736082263338 | erot = 12.4965538445883 | epot = -76.2267974647922 | etot = -54.4566353938701 +365000 ekin = 9.06568784346758 | erot = 12.4083291366491 | epot = -75.9306523744547 | etot = -54.456635394338 +366000 ekin = 8.87683460603723 | erot = 12.379697418538 | epot = -75.7131674200002 | etot = -54.456635395425 +367000 ekin = 8.70961671148385 | erot = 12.392180649522 | epot = -75.5584327578792 | etot = -54.4566353968734 +368000 ekin = 8.56493490850803 | erot = 12.4232160321931 | epot = -75.4447863391433 | etot = -54.4566353984421 +369000 ekin = 8.44226817634411 | erot = 12.4495921416395 | epot = -75.3484957179267 | etot = -54.456635399943 +370000 ekin = 8.33986053924071 | erot = 12.4501922874661 | epot = -75.2466882279597 | etot = -54.4566354012529 +371000 ekin = 8.25489807014507 | erot = 12.4078154254107 | epot = -75.1193488978471 | etot = -54.4566354022914 +372000 ekin = 8.18376802476647 | erot = 12.3101908679608 | epot = -74.9505942957248 | etot = -54.4566354029975 +373000 ekin = 8.1224708952445 | erot = 12.1505028141953 | epot = -74.7296091127495 | etot = -54.4566354033097 +374000 ekin = 8.06687702985228 | erot = 11.9274297055073 | epot = -74.450942138676 | etot = -54.4566354033165 +375000 ekin = 8.01360538997109 | erot = 11.6454303016277 | epot = -74.1156710942663 | etot = -54.4566354026676 +376000 ekin = 7.96102274026872 | erot = 11.3151262124845 | epot = -73.7327843543605 | etot = -54.4566354016074 +377000 ekin = 7.90863816659382 | erot = 10.9518631003588 | epot = -73.3171366672208 | etot = -54.4566354002681 +378000 ekin = 7.85683990183601 | erot = 10.5740091031979 | epot = -72.8874844038688 | etot = -54.4566353988349 +379000 ekin = 7.80642061178984 | erot = 10.2007165018131 | epot = -72.463772511112 | etot = -54.4566353975091 +380000 ekin = 7.7581115274382 | erot = 9.84961398660417 | epot = -72.0643609104773 | etot = -54.4566353964349 +381000 ekin = 7.71654925828585 | erot = 9.53814492421914 | epot = -71.7113295774989 | etot = -54.4566353949939 +382000 ekin = 7.68451239863845 | erot = 9.27843266615522 | epot = -71.4195804598393 | etot = -54.4566353950456 +383000 ekin = 7.65796830191401 | erot = 9.07311806362067 | epot = -71.1877217606715 | etot = -54.4566353951369 +384000 ekin = 7.63469818489975 | erot = 8.92246566923003 | epot = -71.0137992492276 | etot = -54.4566353950979 +385000 ekin = 7.6150389104547 | erot = 8.82614106516781 | epot = -70.8978153704587 | etot = -54.4566353948362 +386000 ekin = 7.60197533239001 | erot = 8.78441775442625 | epot = -70.8430284811969 | etot = -54.4566353943807 +387000 ekin = 7.60049226511034 | erot = 8.79836488560037 | epot = -70.8554925445894 | etot = -54.4566353938787 +388000 ekin = 7.6162903289944 | erot = 8.86890236975378 | epot = -70.9418280923102 | etot = -54.456635393562 +389000 ekin = 7.65416483435022 | erot = 8.99501957468683 | epot = -71.1058198027096 | etot = -54.4566353936725 +390000 ekin = 7.71643785888768 | erot = 9.17173992639764 | epot = -71.3448131796951 | etot = -54.4566353944097 +391000 ekin = 7.80181238366844 | erot = 9.38839302764512 | epot = -71.6468408071612 | etot = -54.4566353958476 +392000 ekin = 7.90489923332377 | erot = 9.62796379831973 | epot = -71.9894984295669 | etot = -54.4566353979234 +393000 ekin = 8.01655002691925 | erot = 9.86772713455431 | epot = -72.3409125619008 | etot = -54.4566354004272 +394000 ekin = 8.12497584792015 | erot = 10.0812703662968 | epot = -72.662881617248 | etot = -54.456635403031 +395000 ekin = 8.21747162081394 | erot = 10.241653382354 | epot = -72.9157604085161 | etot = -54.4566354053482 +396000 ekin = 8.28243832247632 | erot = 10.3253672880888 | epot = -73.0644410175198 | etot = -54.4566354069548 +397000 ekin = 8.31132698802282 | erot = 10.3159962168349 | epot = -73.0839586125433 | etot = -54.4566354076855 +398000 ekin = 8.30014555011308 | erot = 10.206120512034 | epot = -72.9629014694189 | etot = -54.4566354072718 +399000 ekin = 8.25023667086019 | erot = 9.99952429135689 | epot = -72.7063963681449 | etot = -54.4566354059278 +400000 ekin = 8.16818663672813 | erot = 9.70984792288031 | epot = -72.3346699633645 | etot = -54.4566354037561 +401000 ekin = 8.06443767762248 | erot = 9.35851558616598 | epot = -71.8795886650967 | etot = -54.4566354013083 +402000 ekin = 7.95182608081287 | erot = 8.9722073920163 | epot = -71.3806688712303 | etot = -54.4566353984011 +403000 ekin = 7.84544588741245 | erot = 8.57990607062952 | epot = -70.8819873536865 | etot = -54.4566353956445 +404000 ekin = 7.75991092032929 | erot = 8.20916918183379 | epot = -70.4257154955299 | etot = -54.4566353933669 +405000 ekin = 7.70721158903879 | erot = 7.88394698603192 | epot = -70.0477939666144 | etot = -54.4566353915437 +406000 ekin = 7.69666260474535 | erot = 7.62282033660977 | epot = -69.7761183316777 | etot = -54.4566353903226 +407000 ekin = 7.73500402089687 | erot = 7.43821712170657 | epot = -69.6298565323343 | etot = -54.4566353897309 +408000 ekin = 7.82558122096966 | erot = 7.33626935412315 | epot = -69.6184859648506 | etot = -54.4566353897578 +409000 ekin = 7.96830915347866 | erot = 7.31687210469422 | epot = -69.7418166485639 | etot = -54.456635390391 +410000 ekin = 8.15969424373099 | erot = 7.3738695108638 | epot = -69.9901991462061 | etot = -54.4566353916113 +411000 ekin = 8.39287612484498 | erot = 7.49540270153733 | epot = -70.3449142197579 | etot = -54.4566353933756 +412000 ekin = 8.65774455619398 | erot = 7.66457893931641 | epot = -70.7789588911007 | etot = -54.4566353955903 +413000 ekin = 8.94129116530218 | erot = 7.86068273350839 | epot = -71.2586092968941 | etot = -54.4566353980836 +414000 ekin = 9.22842184777127 | erot = 8.06113294632768 | epot = -71.7461901946777 | etot = -54.4566354005787 +415000 ekin = 9.50339868560924 | erot = 8.24420492650335 | epot = -72.2042390148381 | etot = -54.4566354027255 +416000 ekin = 9.75183806738226 | erot = 8.39218393331359 | epot = -72.6006574048759 | etot = -54.45663540418 +417000 ekin = 9.96283208275691 | erot = 8.49422554923971 | epot = -72.9136930367139 | etot = -54.4566354047173 +418000 ekin = 10.130516732358 | erot = 8.54790138251502 | epot = -73.1350535191802 | etot = -54.4566354043071 +419000 ekin = 10.2545191073004 | erot = 8.5593205556536 | epot = -73.2704750660785 | etot = -54.4566354031245 +420000 ekin = 10.3391601305823 | erot = 8.5414769979339 | epot = -73.3372725299922 | etot = -54.456635401476 +421000 ekin = 10.391784764309 | erot = 8.51147867525926 | epot = -73.3598988392523 | etot = -54.456635399684 +422000 ekin = 10.4208099208889 | erot = 8.48775966217129 | epot = -73.365204981078 | etot = -54.4566353980178 +423000 ekin = 10.4339704342051 | erot = 8.48766818013271 | epot = -73.3782740110675 | etot = -54.4566353967297 +424000 ekin = 10.4369827822084 | erot = 8.52566990469808 | epot = -73.4192880827323 | etot = -54.4566353958258 +425000 ekin = 10.4323601115178 | erot = 8.61251346627881 | epot = -73.5015091924256 | etot = -54.456635614629 +426000 ekin = 10.1026717198712 | erot = 8.31096137629846 | epot = -72.8702682878989 | etot = -54.4566351917292 +427000 ekin = 10.5734553943522 | erot = 8.79632347543036 | epot = -73.8264144771538 | etot = -54.4566356073712 +428000 ekin = 10.6072422295352 | erot = 9.02803563914449 | epot = -74.0919131525303 | etot = -54.4566352838506 +429000 ekin = 10.5962603681818 | erot = 9.29488255868299 | epot = -74.347778212505 | etot = -54.4566352856402 +430000 ekin = 10.5389594927114 | erot = 9.58934591829726 | epot = -74.5849406986405 | etot = -54.4566352876318 +431000 ekin = 10.424595394277 | erot = 9.89238704682332 | epot = -74.7736177306447 | etot = -54.4566352895443 +432000 ekin = 10.2456968864566 | erot = 10.1829761184419 | epot = -74.8853082959501 | etot = -54.4566352910516 +433000 ekin = 10.0003056146311 | erot = 10.4407089711168 | epot = -74.8976498775916 | etot = -54.4566352918438 +434000 ekin = 9.69371342949066 | erot = 10.648626947292 | epot = -74.7989756684902 | etot = -54.4566352917075 +435000 ekin = 9.33916315685989 | erot = 10.7956251646138 | epot = -74.5914236120725 | etot = -54.4566352905987 +436000 ekin = 8.95712875743166 | erot = 10.8778397412559 | epot = -74.2916037873533 | etot = -54.4566352886657 +437000 ekin = 8.57313769393628 | erot = 10.8986617406378 | epot = -73.9284347207922 | etot = -54.4566352862182 +438000 ekin = 8.21453260377098 | erot = 10.8674634356788 | epot = -73.5386313230889 | etot = -54.4566352836392 +439000 ekin = 7.90690315351739 | erot = 10.7975428309118 | epot = -73.1610812657131 | etot = -54.4566352812839 +440000 ekin = 7.67099505628251 | erot = 10.7039809990729 | epot = -72.8316113347452 | etot = -54.4566352793899 +441000 ekin = 7.52069557968947 | erot = 10.6019760377327 | epot = -72.5793068954808 | etot = -54.4566352780587 +442000 ekin = 7.46231680922884 | erot = 10.5058607974092 | epot = -72.4248128839175 | etot = -54.4566352772794 +443000 ekin = 7.49502555661017 | erot = 10.4286364553068 | epot = -72.3802972888983 | etot = -54.4566352769813 +444000 ekin = 7.61203666089557 | erot = 10.381643930758 | epot = -72.4503158687433 | etot = -54.4566352770898 +445000 ekin = 7.80213707906935 | erot = 10.374019103461 | epot = -72.6327914600942 | etot = -54.4566352775638 +446000 ekin = 8.05120889605804 | erot = 10.4117932601404 | epot = -72.9196374345776 | etot = -54.4566352783792 +447000 ekin = 8.34362619155747 | erot = 10.4967971423168 | epot = -73.2970586134505 | etot = -54.4566352795762 +448000 ekin = 8.66322518431604 | erot = 10.6255592268189 | epot = -73.7454196922454 | etot = -54.4566352811105 +449000 ekin = 8.99429132590707 | erot = 10.7888572754563 | epot = -74.2397838842746 | etot = -54.4566352829112 +450000 ekin = 9.32243048438082 | erot = 10.9721164674713 | epot = -74.7511822366964 | etot = -54.4566352848442 +451000 ekin = 9.63533692190787 | erot = 11.1567560020506 | epot = -75.2487282106882 | etot = -54.4566352867298 +452000 ekin = 9.92346130382689 | erot = 11.3223196777218 | epot = -75.7024162699088 | etot = -54.4566352883602 +453000 ekin = 10.1805259141588 | erot = 11.449016949531 | epot = -76.0861781532617 | etot = -54.4566352895719 +454000 ekin = 10.4037354723037 | erot = 11.5200589234746 | epot = -76.3804296860463 | etot = -54.456635290268 +455000 ekin = 10.5935831355421 | erot = 11.5233067080478 | epot = -76.5735251340364 | etot = -54.4566352904466 +456000 ekin = 10.753221260939 | erot = 11.4519763299534 | epot = -76.6618328810834 | etot = -54.456635290191 +457000 ekin = 10.8874570866295 | erot = 11.3044410662084 | epot = -76.6485334424738 | etot = -54.456635289636 +458000 ekin = 11.0015355382807 | erot = 11.0834241212083 | epot = -76.5415949484287 | etot = -54.4566352889397 +459000 ekin = 11.0999318012878 | erot = 10.7949138906107 | epot = -76.351480980127 | etot = -54.4566352882285 +460000 ekin = 11.1853777396665 | erot = 10.44712866202 | epot = -76.0891416892873 | etot = -54.4566352876008 +461000 ekin = 11.2582313403146 | erot = 10.0496701056132 | epot = -75.7645367330272 | etot = -54.4566352870993 +462000 ekin = 11.3163274976827 | erot = 9.61299797023314 | epot = -75.3859607546339 | etot = -54.4566352867181 +463000 ekin = 11.3552632497994 | erot = 9.14812026271289 | epot = -74.9600187989476 | etot = -54.4566352864354 +464000 ekin = 11.3690273085602 | erot = 8.66637468807853 | epot = -74.492037282831 | etot = -54.4566352861923 +465000 ekin = 11.3509265610579 | erot = 8.17938417024641 | epot = -73.9869460172111 | etot = -54.4566352859068 +466000 ekin = 11.2946971057464 | erot = 7.69907577472996 | epot = -73.450408166005 | etot = -54.4566352855287 +467000 ekin = 11.1955035374672 | erot = 7.23752069346408 | epot = -72.8896595159555 | etot = -54.4566352850242 +468000 ekin = 11.050822539512 | erot = 6.80654240242868 | epot = -72.3140002263315 | etot = -54.4566352843908 +469000 ekin = 10.8611440667107 | erot = 6.41707429380236 | epot = -71.7348536441621 | etot = -54.456635283649 +470000 ekin = 10.6304433621371 | erot = 6.07835039051434 | epot = -71.1654290354842 | etot = -54.4566352828328 +471000 ekin = 10.3664443931406 | erot = 5.79710085709296 | epot = -70.620180532205 | etot = -54.4566352819714 +472000 ekin = 10.080647886048 | erot = 5.57696288908153 | epot = -70.1142460562208 | etot = -54.4566352810913 +473000 ekin = 9.78800246195762 | erot = 5.41826188422521 | epot = -69.6628996264059 | etot = -54.4566352802231 +474000 ekin = 9.50601286878116 | erot = 5.3182028147351 | epot = -69.2808509629482 | etot = -54.456635279432 +475000 ekin = 9.25312250159501 | erot = 5.27140899121769 | epot = -68.9811667716237 | etot = -54.456635278811 +476000 ekin = 9.04645385403901 | erot = 5.27070679329064 | epot = -68.7737959257915 | etot = -54.4566352784618 +477000 ekin = 8.89934302898377 | erot = 5.3080643166994 | epot = -68.664042624135 | etot = -54.4566352784518 +478000 ekin = 8.81931824252445 | erot = 5.37557918610341 | epot = -68.6515327074218 | etot = -54.4566352787939 +479000 ekin = 8.80699076959969 | erot = 5.46633303731731 | epot = -68.7299590863674 | etot = -54.4566352794504 +480000 ekin = 8.85601818727501 | erot = 5.57490002076168 | epot = -68.8875534883949 | etot = -54.4566352803582 +481000 ekin = 8.95429342118878 | erot = 5.69751011507638 | epot = -69.108438817723 | etot = -54.4566352814579 +482000 ekin = 9.08517946645594 | erot = 5.83167729002342 | epot = -69.3734920391789 | etot = -54.4566352826995 +483000 ekin = 9.2290960727685 | erot = 5.97557873339194 | epot = -69.6613100901891 | etot = -54.4566352840286 +484000 ekin = 9.36521899372712 | erot = 6.127458642182 | epot = -69.949312921278 | etot = -54.4566352853688 +485000 ekin = 9.47322485683908 | erot = 6.28523994694383 | epot = -70.215100090406 | etot = -54.4566352866231 +486000 ekin = 9.53500494319974 | erot = 6.44644593217097 | epot = -70.438086163052 | etot = -54.4566352876813 +487000 ekin = 9.53619997079837 | erot = 6.60840812030681 | epot = -70.6012433795484 | etot = -54.4566352884432 +488000 ekin = 9.4673616575425 | erot = 6.76862588122785 | epot = -70.692622827615 | etot = -54.4566352888446 +489000 ekin = 9.32457274797321 | erot = 6.92507571371342 | epot = -70.7062837505581 | etot = -54.4566352888715 +490000 ekin = 9.10946474824739 | erot = 7.07632195430842 | epot = -70.6424219911187 | etot = -54.4566352885629 +491000 ekin = 8.82888029926593 | erot = 7.22128416903665 | epot = -70.5067997559112 | etot = -54.4566352876086 +492000 ekin = 8.49626753097993 | erot = 7.35784727800451 | epot = -70.3107500960481 | etot = -54.4566352870636 +493000 ekin = 8.12485274299824 | erot = 7.48341898211923 | epot = -70.064907011523 | etot = -54.4566352864055 +494000 ekin = 7.72891988561272 | erot = 7.59489697498567 | epot = -69.7804521462802 | etot = -54.4566352856818 +495000 ekin = 7.32464765068735 | erot = 7.68832902470436 | epot = -69.4696119585145 | etot = -54.4566352831228 +496000 ekin = 6.87909737981739 | erot = 7.73460610288381 | epot = -69.0703390393494 | etot = -54.4566355566482 +497000 ekin = 6.10749796784233 | erot = 7.42289860774637 | epot = -67.9870318122098 | etot = -54.4566352366211 +498000 ekin = 6.82233845536795 | erot = 7.45240806496377 | epot = -68.731382053793 | etot = -54.4566355334613 +499000 ekin = 6.9458581135547 | erot = 7.49819185265288 | epot = -68.900685243359 | etot = -54.4566352771515 +500000 ekin = 6.9687772203723 | erot = 7.49002786304578 | epot = -68.9154403630723 | etot = -54.4566352796543 +501000 ekin = 7.01880112774021 | erot = 7.44438420076566 | epot = -68.9198206071042 | etot = -54.4566352785983 +502000 ekin = 7.10331622209455 | erot = 7.36817394316464 | epot = -68.9281254425226 | etot = -54.4566352772634 +503000 ekin = 7.22893470365061 | erot = 7.2736841510104 | epot = -68.959254130481 | etot = -54.45663527582 +504000 ekin = 7.40053482834885 | erot = 7.17754137262199 | epot = -69.0347114753898 | etot = -54.456635274419 +505000 ekin = 7.62070280613197 | erot = 7.09829571793159 | epot = -69.1756337972853 | etot = -54.4566352732217 +506000 ekin = 7.88915849439799 | erot = 7.05445199996608 | epot = -69.4002457667333 | etot = -54.4566352723693 +507000 ekin = 8.20246554171929 | erot = 7.06247440846451 | epot = -69.7215752221496 | etot = -54.4566352719658 +508000 ekin = 8.55413799383551 | erot = 7.13504955839166 | epot = -70.145822824278 | etot = -54.4566352720509 +509000 ekin = 8.93516686126571 | erot = 7.27981823673993 | epot = -70.6716203706166 | etot = -54.4566352726109 +510000 ekin = 9.33485927283508 | erot = 7.49868525982142 | epot = -71.2901798062416 | etot = -54.4566352735851 +511000 ekin = 9.74175973588398 | erot = 7.78771907260134 | epot = -71.9861140833848 | etot = -54.4566352748994 +512000 ekin = 10.1443557396999 | erot = 8.13756756501622 | epot = -72.738558581206 | etot = -54.4566352764899 +513000 ekin = 10.531312605677 | erot = 8.53426169206068 | epot = -73.5222095760515 | etot = -54.4566352783138 +514000 ekin = 10.8911780109942 | erot = 8.96028799859434 | epot = -74.3081012899268 | etot = -54.4566352803383 +515000 ekin = 11.2118156252243 | erot = 9.39590120046256 | epot = -75.0643521081772 | etot = -54.4566352824903 +516000 ekin = 11.4801179010287 | erot = 9.82075584957822 | epot = -75.7575090352141 | etot = -54.4566352846072 +517000 ekin = 11.6825443563199 | erot = 10.2159440472384 | epot = -76.3551236899899 | etot = -54.4566352864315 +518000 ekin = 11.8066489253425 | erot = 10.5663121117515 | epot = -76.8295963247647 | etot = -54.4566352876706 +519000 ekin = 11.8431629051674 | erot = 10.8625994980219 | epot = -77.1623976912905 | etot = -54.4566352881013 +520000 ekin = 11.787857569085 | erot = 11.102744990217 | epot = -77.3472378469788 | etot = -54.4566352876768 +521000 ekin = 11.6423174236686 | erot = 11.2919310655302 | epot = -77.3908837756977 | etot = -54.456635286499 +522000 ekin = 11.4136719884803 | erot = 11.4412637557252 | epot = -77.3115710290112 | etot = -54.4566352848057 +523000 ekin = 11.113424621935 | erot = 11.5654340582824 | epot = -77.1354939631131 | etot = -54.4566352828957 +524000 ekin = 10.7557913149156 | erot = 11.6798454532669 | epot = -76.8922720492617 | etot = -54.4566352810793 +525000 ekin = 10.3559612263806 | erot = 11.7976117586495 | epot = -76.6102082646709 | etot = -54.4566352796408 +526000 ekin = 9.92854976445471 | erot = 11.9267667903727 | epot = -76.3119518336234 | etot = -54.456635278796 +527000 ekin = 9.48645866347763 | erot = 12.0680840250146 | epot = -76.0111779671512 | etot = -54.456635278659 +528000 ekin = 9.04033350015186 | erot = 12.2139583839329 | epot = -75.7109271632781 | etot = -54.4566352791933 +529000 ekin = 8.5987344363361 | erot = 12.3488338467365 | epot = -75.4042035632657 | etot = -54.4566352801931 +530000 ekin = 8.16898173781198 | erot = 12.4514660033284 | epot = -75.0770830224534 | etot = -54.456635281313 +531000 ekin = 7.75842341267674 | erot = 12.4988592010124 | epot = -74.7139178958321 | etot = -54.4566352821429 +532000 ekin = 7.37569471992756 | erot = 12.4711371154268 | epot = -74.3034671176744 | etot = -54.45663528232 +533000 ekin = 7.03150209880071 | erot = 12.3561420075333 | epot = -73.844279387978 | etot = -54.456635281644 +534000 ekin = 6.7386103799064 | erot = 12.1525081131702 | epot = -73.3477537732032 | etot = -54.4566352801267 +535000 ekin = 6.51098179616902 | erot = 11.8704212665667 | epot = -72.8380383407155 | etot = -54.4566352779798 +536000 ekin = 6.36227279690717 | erot = 11.5300349542156 | epot = -72.3489430266664 | etot = -54.4566352755436 +537000 ekin = 6.30402397010781 | erot = 11.1595690920548 | epot = -71.9202283349053 | etot = -54.4566352727426 +538000 ekin = 6.34384912541234 | erot = 10.7903690893108 | epot = -71.5908534856624 | etot = -54.4566352709393 +539000 ekin = 6.48387052851178 | erot = 10.4493189471733 | epot = -71.3898247456171 | etot = -54.456635269932 +540000 ekin = 6.71957140287839 | erot = 10.1578313306175 | epot = -71.3340380034278 | etot = -54.4566352699319 +541000 ekin = 7.03922441473198 | erot = 9.92917206920642 | epot = -71.4250317549648 | etot = -54.4566352710264 +542000 ekin = 7.42406000056234 | erot = 9.76688711206304 | epot = -71.6475823857816 | etot = -54.4566352731563 +543000 ekin = 7.84930235319357 | erot = 9.66461535275746 | epot = -71.9705529820511 | etot = -54.4566352761 +544000 ekin = 8.28608775690868 | erot = 9.60744188179591 | epot = -72.3501649181961 | etot = -54.4566352794915 +545000 ekin = 8.70408689279382 | erot = 9.57468499689601 | epot = -72.7354071725602 | etot = -54.4566352828704 +546000 ekin = 9.07450055253985 | erot = 9.5437358449094 | epot = -73.0748716832126 | etot = -54.4566352857634 +547000 ekin = 9.3729563042228 | erot = 9.49419334508817 | epot = -73.3237849370942 | etot = -54.4566352877832 +548000 ekin = 9.58182570226172 | erot = 9.4113726281576 | epot = -73.4498336191269 | etot = -54.4566352887075 +549000 ekin = 9.69160120899291 | erot = 9.28840559658494 | epot = -73.4366420940901 | etot = -54.4566352885123 +550000 ekin = 9.70118406829612 | erot = 9.12701779120654 | epot = -73.2848371466999 | etot = -54.4566352871972 +551000 ekin = 9.61716955376783 | erot = 8.93605057966714 | epot = -73.0098554187887 | etot = -54.4566352853538 +552000 ekin = 9.45239020383949 | erot = 8.72803660180396 | epot = -72.6370620887567 | etot = -54.4566352831133 +553000 ekin = 9.2240812648571 | erot = 8.51766004432099 | epot = -72.1983765899246 | etot = -54.4566352807465 +554000 ekin = 8.95200493897852 | erot = 8.31967116937484 | epot = -71.7283113868087 | etot = -54.4566352784553 +555000 ekin = 8.65679189106452 | erot = 8.14750332103372 | epot = -71.2609304884617 | etot = -54.4566352763634 +556000 ekin = 8.35857893218147 | erot = 8.01260395507915 | epot = -70.8278181618014 | etot = -54.4566352745408 +557000 ekin = 8.07596711125517 | erot = 7.92430276672531 | epot = -70.4569051509942 | etot = -54.4566352730137 +558000 ekin = 7.82526545929883 | erot = 7.88998546795632 | epot = -70.1718861990513 | etot = -54.4566352717961 +559000 ekin = 7.61992228152034 | erot = 7.9152795848548 | epot = -69.9918371372886 | etot = -54.4566352709135 +560000 ekin = 7.47007181067657 | erot = 8.0040537978786 | epot = -69.9307608789597 | etot = -54.4566352704045 +561000 ekin = 7.38215855424633 | erot = 8.15814566486797 | epot = -69.9969394894381 | etot = -54.4566352703238 +562000 ekin = 7.35865871745874 | erot = 8.376880609997 | epot = -70.1921745981657 | etot = -54.4566352707099 +563000 ekin = 7.39798626084559 | erot = 8.65660065505618 | epot = -70.5112221874692 | etot = -54.4566352715674 +564000 ekin = 7.49472571183499 | erot = 8.99052373945481 | epot = -70.9418847241114 | etot = -54.4566352728216 +565000 ekin = 7.6403295678358 | erot = 9.36943411106999 | epot = -71.4663989531537 | etot = -54.4566352742479 +566000 ekin = 7.82430710588482 | erot = 9.78260719507037 | epot = -72.0635495767755 | etot = -54.4566352758203 +567000 ekin = 8.03571605972324 | erot = 10.2184542008367 | epot = -72.7108055378515 | etot = -54.4566352772916 +568000 ekin = 8.26456312040914 | erot = 10.6659972236189 | epot = -73.3871956226338 | etot = -54.4566352786058 +569000 ekin = 8.50272301776145 | erot = 11.1149437633325 | epot = -74.0743020608808 | etot = -54.4566352797868 +570000 ekin = 8.74355516146364 | erot = 11.5545029206602 | epot = -74.7546933636264 | etot = -54.4566352815025 +571000 ekin = 8.98090334156988 | erot = 11.972558358418 | epot = -75.4100969833271 | etot = -54.4566352833392 +572000 ekin = 9.20828738370295 | erot = 12.3560364775513 | epot = -76.0209591456352 | etot = -54.4566352843809 +573000 ekin = 9.42081793457053 | erot = 12.6951950119738 | epot = -76.5726482312666 | etot = -54.4566352847223 +574000 ekin = 9.61839098683931 | erot = 12.9876757192449 | epot = -77.0627019900754 | etot = -54.4566352839912 +575000 ekin = 9.80532071145167 | erot = 13.2416249343254 | epot = -77.5035809281439 | etot = -54.4566352823668 +576000 ekin = 9.99002522866369 | erot = 13.4728181323069 | epot = -77.9194786412748 | etot = -54.4566352803041 +577000 ekin = 10.1832012886937 | erot = 13.6997981601557 | epot = -78.3396347273641 | etot = -54.4566352785147 +578000 ekin = 10.3950145220056 | erot = 13.9374358143685 | epot = -78.7890856136979 | etot = -54.4566352773239 +579000 ekin = 10.6321657048142 | erot = 14.1940413546702 | epot = -79.2828423366402 | etot = -54.4566352771559 +580000 ekin = 10.8955063623687 | erot = 14.4691297492109 | epot = -79.8212713897138 | etot = -54.4566352781342 +581000 ekin = 11.1784960139007 | erot = 14.7531280290501 | epot = -80.3882593232073 | etot = -54.4566352802565 +582000 ekin = 11.4666498909183 | erot = 15.0284667683282 | epot = -80.9517519424842 | etot = -54.4566352832377 +583000 ekin = 11.7382109395925 | erot = 15.2729975156575 | epot = -81.4678437419717 | etot = -54.4566352867217 +584000 ekin = 11.9663900039874 | erot = 15.463594812378 | epot = -81.8866201064935 | etot = -54.4566352901281 +585000 ekin = 12.1233421756029 | erot = 15.5804670946814 | epot = -82.1604445630453 | etot = -54.456635292761 +586000 ekin = 12.1853975661852 | erot = 15.611762573636 | epot = -82.2537954338106 | etot = -54.4566352939894 +587000 ekin = 12.1382713602016 | erot = 15.557003831346 | epot = -82.1519104850302 | etot = -54.4566352934825 +588000 ekin = 11.9805642896466 | erot = 15.4278527969129 | epot = -81.8650523779339 | etot = -54.4566352913745 +589000 ekin = 11.7242102225938 | erot = 15.2454372701407 | epot = -81.4262827809785 | etot = -54.456635288244 +590000 ekin = 11.3915725976067 | erot = 15.0348737081526 | epot = -80.8830815906634 | etot = -54.456635284904 +591000 ekin = 11.0102189263661 | erot = 14.8189389013138 | epot = -80.2857931097531 | etot = -54.4566352820732 +592000 ekin = 10.6073918807094 | erot = 14.6132844347391 | epot = -79.6773115955566 | etot = -54.4566352801081 +593000 ekin = 10.2062007298967 | erot = 14.4247656797 | epot = -79.0876016885481 | etot = -54.4566352789514 +594000 ekin = 9.82441079417659 | erot = 14.2527059306663 | epot = -78.5337520031729 | etot = -54.45663527833 +595000 ekin = 9.47516576237465 | erot = 14.091348302824 | epot = -78.0231493432196 | etot = -54.456635278021 +596000 ekin = 9.16820839958766 | erot = 13.9315742319346 | epot = -77.5564179095013 | etot = -54.4566352779791 +597000 ekin = 8.91058714546151 | erot = 13.7613090154786 | epot = -77.1285314391907 | etot = -54.4566352782506 +598000 ekin = 8.70675752393341 | erot = 13.5656177911289 | epot = -76.7290105938819 | etot = -54.4566352788196 +599000 ekin = 8.55850888712236 | erot = 13.3279192983518 | epot = -76.3430634650047 | etot = -54.4566352795306 +600000 ekin = 8.46506040529032 | erot = 13.0357131362493 | epot = -75.9574088199436 | etot = -54.456635278404 +601000 ekin = 8.42304118577515 | erot = 12.686791609959 | epot = -75.566468075024 | etot = -54.4566352792899 +602000 ekin = 8.42687753935408 | erot = 12.2731929910171 | epot = -75.1567058099102 | etot = -54.4566352795389 +603000 ekin = 8.46953848993741 | erot = 11.7970987134719 | epot = -74.7232724825868 | etot = -54.4566352791774 +604000 ekin = 8.54275438846908 | erot = 11.2715335231632 | epot = -74.2709231899985 | etot = -54.4566352783662 +605000 ekin = 8.63734562583461 | erot = 10.7175531247449 | epot = -73.8115340278902 | etot = -54.4566352773107 +606000 ekin = 8.74380130285083 | erot = 10.1605162228269 | epot = -73.3609528018709 | etot = -54.4566352761931 +607000 ekin = 8.85309694756741 | erot = 9.62647077148512 | epot = -72.9362029941922 | etot = -54.4566352751397 +608000 ekin = 8.95762756594859 | erot = 9.13922005194219 | epot = -72.5534828920873 | etot = -54.4566352741965 +609000 ekin = 9.05200869449502 | erot = 8.71853436574554 | epot = -72.2271783337194 | etot = -54.4566352734788 +610000 ekin = 9.13354825725354 | erot = 8.37878256428323 | epot = -71.9689660943716 | etot = -54.4566352728348 +611000 ekin = 9.20214054253083 | erot = 8.12920532171282 | epot = -71.7879811366974 | etot = -54.4566352724537 +612000 ekin = 9.25952066990242 | erot = 7.97330837184469 | epot = -71.6894643141628 | etot = -54.4566352724157 +613000 ekin = 9.30803502781619 | erot = 7.90865833532742 | epot = -71.6733286359666 | etot = -54.456635272823 +614000 ekin = 9.3491671109403 | erot = 7.92697148194727 | epot = -71.7327738666472 | etot = -54.4566352737596 +615000 ekin = 9.38224690749493 | erot = 8.01444322718518 | epot = -71.8533254097698 | etot = -54.4566352750897 +616000 ekin = 9.40371294251254 | erot = 8.15314542839535 | epot = -72.0134936479301 | etot = -54.4566352770223 +617000 ekin = 9.40764668981377 | erot = 8.32057787069446 | epot = -72.184859839695 | etot = -54.4566352791868 +618000 ekin = 9.38714075160097 | erot = 8.49215030182523 | epot = -72.3359263346865 | etot = -54.4566352812603 +619000 ekin = 9.33636921849 | erot = 8.64420325444537 | epot = -72.4372077558095 | etot = -54.4566352828742 +620000 ekin = 9.252854030249 | erot = 8.75716147302693 | epot = -72.4666507869801 | etot = -54.4566352837042 +621000 ekin = 9.13928884697304 | erot = 8.81846717426335 | epot = -72.4143913047831 | etot = -54.4566352835467 +622000 ekin = 9.00442091794753 | erot = 8.82459164772566 | epot = -72.2856478480514 | etot = -54.4566352823782 +623000 ekin = 8.86274189509341 | erot = 8.78159561804225 | epot = -72.1009727932514 | etot = -54.4566352801158 +624000 ekin = 8.73276401802021 | erot = 8.70595407666386 | epot = -71.8953533724934 | etot = -54.4566352778093 +625000 ekin = 8.63399867892453 | erot = 8.6182124697542 | epot = -71.708846423948 | etot = -54.4566352752693 +626000 ekin = 8.58565910356922 | erot = 8.53996947434913 | epot = -71.582263850783 | etot = -54.4566352728646 +627000 ekin = 8.60437912920223 | erot = 8.49303514266094 | epot = -71.5540495428028 | etot = -54.4566352709396 +628000 ekin = 8.70176554881456 | erot = 8.49648522564954 | epot = -71.6548860443321 | etot = -54.456635269868 +629000 ekin = 8.88261620996708 | erot = 8.56350717253297 | epot = -71.9027586522068 | etot = -54.4566352697068 +630000 ekin = 9.14296246576545 | erot = 8.70076359814303 | epot = -72.3003613345765 | etot = -54.456635270668 +631000 ekin = 9.4688770435737 | erot = 8.90689930704519 | epot = -72.8324116238827 | etot = -54.4566352732638 +632000 ekin = 9.8336318583032 | erot = 9.17168072086099 | epot = -73.461947855651 | etot = -54.4566352764868 +633000 ekin = 10.205312415491 | erot = 9.47717112293907 | epot = -74.1391188185627 | etot = -54.4566352801326 +634000 ekin = 10.5495376011183 | erot = 9.8018293365467 | epot = -74.808002221223 | etot = -54.4566352835579 +635000 ekin = 10.8340816739795 | erot = 10.1250818406596 | epot = -75.4157988007439 | etot = -54.4566352861047 +636000 ekin = 11.0341363467081 | erot = 10.4317241828093 | epot = -75.9224958167932 | etot = -54.4566352872758 +637000 ekin = 11.1362536304014 | erot = 10.7150791019197 | epot = -76.3079680193905 | etot = -54.4566352870694 +638000 ekin = 11.1393407346171 | erot = 10.9767172063777 | epot = -76.5726932267179 | etot = -54.4566352857231 +639000 ekin = 11.0528857655821 | erot = 11.2245625296839 | epot = -76.7340835789793 | etot = -54.4566352837134 +640000 ekin = 10.8932833750906 | erot = 11.4701066828092 | epot = -76.8200253394056 | etot = -54.4566352815059 +641000 ekin = 10.6798604052278 | erot = 11.7256640733726 | epot = -76.8621597580235 | etot = -54.4566352794231 +642000 ekin = 10.4319158115311 | erot = 12.0024358075229 | epot = -76.8909868967156 | etot = -54.4566352776616 +643000 ekin = 10.1669531872239 | erot = 12.3092359597637 | epot = -76.9328244231637 | etot = -54.4566352761762 +644000 ekin = 9.90018316848564 | erot = 12.6520525446199 | epot = -77.0088709883572 | etot = -54.4566352752517 +645000 ekin = 9.64412813643985 | erot = 13.0323474006194 | epot = -77.1331108119919 | etot = -54.4566352749326 +646000 ekin = 9.40844464392144 | erot = 13.445899808015 | epot = -77.3109797269448 | etot = -54.4566352750084 +647000 ekin = 9.19998842915914 | erot = 13.8831906422576 | epot = -77.5398143472399 | etot = -54.4566352758232 +648000 ekin = 9.02196759879953 | erot = 14.3279062478315 | epot = -77.8065091239426 | etot = -54.4566352773116 +649000 ekin = 8.87356627778827 | erot = 14.7574673823088 | epot = -78.0876689395587 | etot = -54.4566352794617 +650000 ekin = 8.74956009131858 | erot = 15.1439160026106 | epot = -78.3501113761033 | etot = -54.4566352821742 +651000 ekin = 8.64036637406374 | erot = 15.4556053528513 | epot = -78.5526070121591 | etot = -54.456635285244 +652000 ekin = 8.53277201870133 | erot = 15.6598310256647 | epot = -78.6492383326926 | etot = -54.4566352883265 +653000 ekin = 8.41160402390284 | erot = 15.7264979165423 | epot = -78.5947372313765 | etot = -54.4566352909314 +654000 ekin = 8.26240952717994 | erot = 15.6326986256584 | epot = -78.3517434453699 | etot = -54.4566352925316 +655000 ekin = 8.0747558065804 | erot = 15.3674488766155 | epot = -77.8988399757495 | etot = -54.4566352925536 +656000 ekin = 7.85585683290951 | erot = 14.9355978464948 | epot = -77.2480902330419 | etot = -54.4566355536375 +657000 ekin = 6.26754941231325 | erot = 14.5622178162979 | epot = -75.2864023128906 | etot = -54.4566350842794 +658000 ekin = 6.04146739778998 | erot = 14.8336076396148 | epot = -75.3317103841209 | etot = -54.4566353467161 +659000 ekin = 6.38604373423614 | erot = 14.3792060567669 | epot = -75.2218852651894 | etot = -54.4566354741863 +660000 ekin = 6.51806923667787 | erot = 13.6089213615713 | epot = -74.583626071967 | etot = -54.4566354737179 +661000 ekin = 6.66094978027619 | erot = 12.8243584228189 | epot = -73.9419436733112 | etot = -54.4566354702161 +662000 ekin = 6.81847461883888 | erot = 12.0687190077588 | epot = -73.3438290942572 | etot = -54.4566354676595 +663000 ekin = 6.99157703856281 | erot = 11.3763942501033 | epot = -72.8246067547991 | etot = -54.456635466133 +664000 ekin = 7.17716154109741 | erot = 10.7708280861928 | epot = -72.4046250929277 | etot = -54.4566354656374 +665000 ekin = 7.3675134645839 | erot = 10.2651942829219 | epot = -72.0893432136818 | etot = -54.4566354661759 +666000 ekin = 7.55097379428619 | erot = 9.86605911513289 | epot = -71.8736683769863 | etot = -54.4566354675673 +667000 ekin = 7.71560064025504 | erot = 9.56451333310892 | epot = -71.7367494427 | etot = -54.456635469336 +668000 ekin = 7.84958438766926 | erot = 9.34368947191058 | epot = -71.6499093309775 | etot = -54.4566354713976 +669000 ekin = 7.94295016386841 | erot = 9.18181390482315 | epot = -71.5813995420007 | etot = -54.4566354733091 +670000 ekin = 7.98916842115041 | erot = 9.05573401740469 | epot = -71.5015379133589 | etot = -54.4566354748038 +671000 ekin = 7.98640376802285 | erot = 8.9438936881866 | epot = -71.3869329318896 | etot = -54.4566354756801 +672000 ekin = 7.93814945498434 | erot = 8.82870298531564 | epot = -71.2234879161406 | etot = -54.4566354758406 +673000 ekin = 7.8537861028125 | erot = 8.69868774368351 | epot = -71.0091093212669 | etot = -54.4566354747709 +674000 ekin = 7.74799942745653 | erot = 8.54952007571503 | epot = -70.754154976792 | etot = -54.4566354736204 +675000 ekin = 7.63655278418813 | erot = 8.38180900835833 | epot = -70.4749972647102 | etot = -54.4566354721638 +676000 ekin = 7.53535852002373 | erot = 8.20065006867783 | epot = -70.1926440593739 | etot = -54.4566354706724 +677000 ekin = 7.45814475128924 | erot = 8.01383837145781 | epot = -69.9286185924985 | etot = -54.4566354697515 +678000 ekin = 7.41094295257362 | erot = 7.82760230140571 | epot = -69.6951807230087 | etot = -54.4566354690294 +679000 ekin = 7.39592235494237 | erot = 7.64827405778973 | epot = -69.5008318814476 | etot = -54.4566354687155 +680000 ekin = 7.41177806099165 | erot = 7.48365592355136 | epot = -69.3520694528015 | etot = -54.4566354682585 +681000 ekin = 7.45331527398533 | erot = 7.34392547755159 | epot = -69.2538762205311 | etot = -54.4566354689942 +682000 ekin = 7.50955937699447 | erot = 7.23029783102035 | epot = -69.1964926779924 | etot = -54.4566354699776 +683000 ekin = 7.56739476563308 | erot = 7.14126315258949 | epot = -69.1652933892642 | etot = -54.4566354710416 +684000 ekin = 7.61376409146323 | erot = 7.07385958562239 | epot = -69.1442591490601 | etot = -54.4566354719745 +685000 ekin = 7.63746698434793 | erot = 7.02460383230475 | epot = -69.1187062894122 | etot = -54.4566354727596 +686000 ekin = 7.63051953634283 | erot = 6.98951954533694 | epot = -69.0766745549284 | etot = -54.4566354732486 +687000 ekin = 7.5888614055269 | erot = 6.9642888409131 | epot = -69.0097857199425 | etot = -54.4566354735025 +688000 ekin = 7.51237784441295 | erot = 6.94436871138863 | epot = -68.913382029102 | etot = -54.4566354733004 +689000 ekin = 7.40504576869775 | erot = 6.92768230554917 | epot = -68.7893635471216 | etot = -54.4566354728746 +690000 ekin = 7.2738213082913 | erot = 6.91296338855719 | epot = -68.6434201691413 | etot = -54.4566354722928 +691000 ekin = 7.12767077386446 | erot = 6.8994786138555 | epot = -68.4837848593432 | etot = -54.4566354716233 +692000 ekin = 6.97662396691413 | erot = 6.88703034396566 | epot = -68.3202897818029 | etot = -54.4566354709231 +693000 ekin = 6.83191834521804 | erot = 6.8766124382546 | epot = -68.1651662534375 | etot = -54.4566354699649 +694000 ekin = 6.70652274539129 | erot = 6.87114213827601 | epot = -68.0343003531198 | etot = -54.4566354694525 +695000 ekin = 6.6080964549702 | erot = 6.87168002795425 | epot = -67.9364119519728 | etot = -54.4566354690483 +696000 ekin = 6.54192055188977 | erot = 6.87954258792384 | epot = -67.8780986086002 | etot = -54.4566354687865 +697000 ekin = 6.51083965229348 | erot = 6.89633668057611 | epot = -67.8638118015878 | etot = -54.4566354687182 +698000 ekin = 6.51499125639776 | erot = 6.92351826953845 | epot = -67.8951449951683 | etot = -54.4566354692321 +699000 ekin = 6.55055681857638 | erot = 6.96165096856071 | epot = -67.9688432565943 | etot = -54.4566354694572 +700000 ekin = 6.61234823813492 | erot = 7.01150759223358 | epot = -68.0804913002871 | etot = -54.4566354699186 +701000 ekin = 6.69387980259486 | erot = 7.07317762178765 | epot = -68.2236928948399 | etot = -54.4566354704574 +702000 ekin = 6.78728068984252 | erot = 7.14568383977262 | epot = -68.3896000007052 | etot = -54.4566354710901 +703000 ekin = 6.88400379173301 | erot = 7.22737250161383 | epot = -68.5680117651102 | etot = -54.4566354717634 +704000 ekin = 6.9755683283792 | erot = 7.31572261063307 | epot = -68.7479264114309 | etot = -54.4566354724186 +705000 ekin = 7.05425772044827 | erot = 7.40762548354984 | epot = -68.918518676989 | etot = -54.4566354729909 +706000 ekin = 7.11369388312852 | erot = 7.49985325015459 | epot = -69.0701826067035 | etot = -54.4566354734204 +707000 ekin = 7.14922746291453 | erot = 7.58965466907143 | epot = -69.1955176056455 | etot = -54.4566354736595 +708000 ekin = 7.15811920577057 | erot = 7.6753716118719 | epot = -69.2901262913224 | etot = -54.45663547368 +709000 ekin = 7.13952646260787 | erot = 7.75695073870288 | epot = -69.3531126747875 | etot = -54.4566354734768 +710000 ekin = 7.09433523089743 | erot = 7.83623493467237 | epot = -69.3872056386393 | etot = -54.4566354730695 +711000 ekin = 7.02488197439733 | erot = 7.91695244606741 | epot = -69.3984698929695 | etot = -54.4566354725047 +712000 ekin = 6.93460038930963 | erot = 8.00437692967913 | epot = -69.3956127908343 | etot = -54.4566354718455 +713000 ekin = 6.82762548689843 | erot = 8.10469988090539 | epot = -69.3889608389937 | etot = -54.4566354711898 +714000 ekin = 6.70839192372885 | erot = 8.22401944316087 | epot = -69.3890468375048 | etot = -54.4566354706151 +715000 ekin = 6.58127350483518 | erot = 8.36737765964063 | epot = -69.4052866346802 | etot = -54.4566354702044 +716000 ekin = 6.45031596781454 | erot = 8.53776210682282 | epot = -69.4447135446588 | etot = -54.4566354700214 +717000 ekin = 6.31910573967135 | erot = 8.73523312781141 | epot = -69.5109743375848 | etot = -54.4566354701021 +718000 ekin = 6.19080028787852 | erot = 8.95633319732517 | epot = -69.6037689556476 | etot = -54.4566354704439 +719000 ekin = 6.06832299313999 | erot = 9.19390878350935 | epot = -69.7188672476532 | etot = -54.4566354710038 +720000 ekin = 5.95470075029213 | erot = 9.43744070378272 | epot = -69.848776925771 | etot = -54.4566354716962 +721000 ekin = 5.85349202512794 | erot = 9.67392180067373 | epot = -69.984049298204 | etot = -54.4566354724024 +722000 ekin = 5.7692181161866 | erot = 9.88920295788338 | epot = -70.115056547069 | etot = -54.4566354729991 +723000 ekin = 5.7076753508952 | erot = 10.0695468208552 | epot = -70.2338576451068 | etot = -54.4566354733563 +724000 ekin = 5.67599154890889 | erot = 10.2035425526933 | epot = -70.3361695749994 | etot = -54.4566354733972 +725000 ekin = 5.6823071244365 | erot = 10.2835870142678 | epot = -70.4225296118105 | etot = -54.4566354731061 +726000 ekin = 5.73502013958649 | erot = 10.3068600066592 | epot = -70.4985156187871 | etot = -54.4566354725414 +727000 ekin = 5.84163680643593 | erot = 10.2756197556458 | epot = -70.5738920339005 | etot = -54.4566354718188 +728000 ekin = 6.00741477144206 | erot = 10.1968335781523 | epot = -70.6608838206683 | etot = -54.4566354710739 +729000 ekin = 6.23399006286944 | erot = 10.0813630553867 | epot = -70.7719885887239 | etot = -54.4566354704678 +730000 ekin = 6.51828052766968 | erot = 9.9426735456371 | epot = -70.9175895434409 | etot = -54.4566354701342 +731000 ekin = 6.85187412407457 | erot = 9.79530805493521 | epot = -71.1038176491845 | etot = -54.4566354701747 +732000 ekin = 7.22103408686053 | erot = 9.65327415428921 | epot = -71.3309437117948 | etot = -54.456635470645 +733000 ekin = 7.6073019302977 | erot = 9.5288012152138 | epot = -71.5927386169948 | etot = -54.4566354714833 +734000 ekin = 7.98880332436974 | erot = 9.43074706134312 | epot = -71.8761858584825 | etot = -54.4566354727696 +735000 ekin = 8.34212509376477 | erot = 9.36330983351514 | epot = -72.1620704015887 | etot = -54.4566354743088 +736000 ekin = 8.64442251579602 | erot = 9.3261997193473 | epot = -72.4272577110702 | etot = -54.4566354759269 +737000 ekin = 8.87574972642309 | erot = 9.31509601121895 | epot = -72.6474812150474 | etot = -54.4566354774053 +738000 ekin = 9.0213063017174 | erot = 9.32284410471813 | epot = -72.8007858849472 | etot = -54.4566354785117 +739000 ekin = 9.07331880502731 | erot = 9.34118914838286 | epot = -72.8711434324511 | etot = -54.4566354790409 +740000 ekin = 9.0322576373975 | erot = 9.36274956107302 | epot = -72.8516426773234 | etot = -54.4566354788529 +741000 ekin = 8.90713122013885 | erot = 9.38285576883458 | epot = -72.7466224668824 | etot = -54.4566354779089 +742000 ekin = 8.71472462487314 | erot = 9.40075675434409 | epot = -72.5721168556042 | etot = -54.4566354763869 +743000 ekin = 8.47795966699129 | erot = 9.41969955783427 | epot = -72.3542946989535 | etot = -54.456635474128 +744000 ekin = 8.22400086783694 | erot = 9.44765885711039 | epot = -72.128295196838 | etot = -54.4566354718907 +745000 ekin = 7.97989641728011 | erot = 9.49406284314475 | epot = -71.9305947302623 | etot = -54.4566354698375 +746000 ekin = 7.76957023228948 | erot = 9.56762699730313 | epot = -71.7938326979078 | etot = -54.4566354683152 +747000 ekin = 7.6113281427099 | erot = 9.67405775027494 | epot = -71.7420213607043 | etot = -54.4566354677194 +748000 ekin = 7.51608906093837 | erot = 9.81227809034228 | epot = -71.7850026195292 | etot = -54.4566354682486 +749000 ekin = 7.48509635032519 | erot = 9.97286752414425 | epot = -71.9145993443936 | etot = -54.4566354699242 +750000 ekin = 7.51020628170433 | erot = 10.1380775195597 | epot = -72.1049192737248 | etot = -54.4566354724607 +751000 ekin = 7.57538607459301 | erot = 10.2842078236672 | epot = -72.3162293736845 | etot = -54.4566354754243 +752000 ekin = 7.6598576786284 | erot = 10.3856021559112 | epot = -72.5020953127697 | etot = -54.4566354782301 +753000 ekin = 7.7418988706293 | erot = 10.419001280771 | epot = -72.6175356320473 | etot = -54.456635480647 +754000 ekin = 7.80244855950124 | erot = 10.368071576505 | epot = -72.6271556175909 | etot = -54.4566354815847 +755000 ekin = 7.83000162070187 | erot = 10.2279599096749 | epot = -72.5145970115927 | etot = -54.4566354812159 +756000 ekin = 7.82097337516333 | erot = 10.0059197104044 | epot = -72.2835285652056 | etot = -54.4566354796378 +757000 ekin = 7.77934134709385 | erot = 9.72019517220502 | epot = -71.9561719964632 | etot = -54.4566354771644 +758000 ekin = 7.71519090757765 | erot = 9.39692989176329 | epot = -71.568756273533 | etot = -54.4566354741921 +759000 ekin = 7.64279612361687 | erot = 9.06591672496539 | epot = -71.1653483197966 | etot = -54.4566354712144 +760000 ekin = 7.57755088529913 | erot = 8.75627990045572 | epot = -70.790466254363 | etot = -54.4566354686081 +761000 ekin = 7.53416140037988 | erot = 8.49239651708238 | epot = -70.4831933841097 | etot = -54.4566354666474 +762000 ekin = 7.52513654522363 | erot = 8.29092896402533 | epot = -70.2727009748576 | etot = -54.4566354656086 +763000 ekin = 7.55953487188996 | erot = 8.15857993676166 | epot = -70.1747502740048 | etot = -54.4566354653532 +764000 ekin = 7.64294215278388 | erot = 8.09284507803136 | epot = -70.1924226970296 | etot = -54.4566354662144 +765000 ekin = 7.77642284077532 | erot = 8.08170347279627 | epot = -70.3147617810319 | etot = -54.4566354674603 +766000 ekin = 7.9583426106239 | erot = 8.1071156497746 | epot = -70.5220937294762 | etot = -54.4566354690777 +767000 ekin = 8.18472660663812 | erot = 8.14791972853061 | epot = -70.7892818060129 | etot = -54.4566354708442 +768000 ekin = 8.44981765182505 | erot = 8.18277444598896 | epot = -71.0892275702847 | etot = -54.4566354724707 +769000 ekin = 8.74694394955809 | erot = 8.1934102761401 | epot = -71.3969896994077 | etot = -54.4566354737095 +770000 ekin = 9.06740299947994 | erot = 8.1668925870822 | epot = -71.6909310620033 | etot = -54.4566354754411 +771000 ekin = 9.40024405592185 | erot = 8.0972704268396 | epot = -71.9541499583046 | etot = -54.4566354755431 +772000 ekin = 9.7392466767354 | erot = 7.98875570216604 | epot = -72.1846378540219 | etot = -54.4566354751204 +773000 ekin = 10.0787428377271 | erot = 7.85333550379026 | epot = -72.3887138158951 | etot = -54.4566354743777 +774000 ekin = 10.4126881201152 | erot = 7.7083958703643 | epot = -72.5777194640539 | etot = -54.4566354735744 +775000 ekin = 10.7338614307151 | erot = 7.57363952830843 | epot = -72.7641364319749 | etot = -54.4566354729514 +776000 ekin = 11.0333888249733 | erot = 7.46794248970476 | epot = -72.9579667873444 | etot = -54.4566354726664 +777000 ekin = 11.3009163259239 | erot = 7.4067879580252 | epot = -73.1643397567044 | etot = -54.4566354727553 +778000 ekin = 11.5255306315342 | erot = 7.40073666286383 | epot = -73.3829027675338 | etot = -54.4566354731358 +779000 ekin = 11.6972525421016 | erot = 7.45497855956651 | epot = -73.6088665753392 | etot = -54.4566354736712 +780000 ekin = 11.8087202600939 | erot = 7.56970994296815 | epot = -73.8350656772622 | etot = -54.4566354742001 +781000 ekin = 11.8566181530578 | erot = 7.74100457483039 | epot = -74.0542582025001 | etot = -54.456635474612 +782000 ekin = 11.8424717374629 | erot = 7.96169824312067 | epot = -74.2608054554455 | etot = -54.4566354748619 +783000 ekin = 11.7726960688138 | erot = 8.22211610465601 | epot = -74.451447648427 | etot = -54.4566354749572 +784000 ekin = 11.6588151949644 | erot = 8.51079893970591 | epot = -74.626249609301 | etot = -54.4566354746306 +785000 ekin = 11.5160383797427 | erot = 8.81490190990078 | epot = -74.7875757641929 | etot = -54.4566354745495 +786000 ekin = 11.3604671764187 | erot = 9.12050352622682 | epot = -74.9376061770405 | etot = -54.456635474395 +787000 ekin = 11.2093970331482 | erot = 9.41374363427949 | epot = -75.0797761415915 | etot = -54.4566354741638 +788000 ekin = 11.0803298420515 | erot = 9.68171559586226 | epot = -75.2186809117856 | etot = -54.4566354738718 +789000 ekin = 10.990015347853 | erot = 9.91340849393361 | epot = -75.3600593153028 | etot = -54.4566354735162 +790000 ekin = 10.9532761013188 | erot = 10.1003645461521 | epot = -75.5102761206814 | etot = -54.4566354732105 +791000 ekin = 10.9812861942009 | erot = 10.2367032936414 | epot = -75.6746249609582 | etot = -54.4566354731158 +792000 ekin = 11.07959853459 | erot = 10.3187114954021 | epot = -75.8549455033984 | etot = -54.4566354734063 +793000 ekin = 11.2461815583943 | erot = 10.3441470521576 | epot = -76.04696408486 | etot = -54.4566354743081 +794000 ekin = 11.4700109610192 | erot = 10.3116670234223 | epot = -76.2383134599886 | etot = -54.4566354755471 +795000 ekin = 11.7325834354277 | erot = 10.2211808754199 | epot = -76.4103997878417 | etot = -54.456635476994 +796000 ekin = 12.0100258299308 | erot = 10.0748477065846 | epot = -76.5415090147597 | etot = -54.4566354782444 +797000 ekin = 12.2771250349956 | erot = 9.8787246438661 | epot = -76.6124851577628 | etot = -54.4566354789011 +798000 ekin = 12.5117241722713 | erot = 9.64405687332679 | epot = -76.6124165243526 | etot = -54.4566354787545 +799000 ekin = 12.6978884572411 | erot = 9.38719424491272 | epot = -76.5417181800251 | etot = -54.4566354778713 +800000 ekin = 12.8269839019128 | erot = 9.12779516055864 | epot = -76.4114145390006 | etot = -54.4566354765292 +801000 ekin = 12.8968371081739 | erot = 8.8858893983962 | epot = -76.2393619816496 | etot = -54.4566354750795 +802000 ekin = 12.9098422516567 | erot = 8.67886362135672 | epot = -76.0453413468272 | etot = -54.4566354738138 +803000 ekin = 12.8709437100201 | erot = 8.51925810389878 | epot = -75.8468372868222 | etot = -54.4566354729032 +804000 ekin = 12.7860755415627 | erot = 8.41392281565234 | epot = -75.6566338295777 | etot = -54.4566354723626 +805000 ekin = 12.6610782480597 | erot = 8.36419460868408 | epot = -75.4819083289771 | etot = -54.4566354722333 +806000 ekin = 12.5011884973858 | erot = 8.36563299489813 | epot = -75.3234569648038 | etot = -54.4566354725198 +807000 ekin = 12.3111195445504 | erot = 8.40891169865597 | epot = -75.1766667162171 | etot = -54.4566354730107 +808000 ekin = 12.095121368734 | erot = 8.48285306305284 | epot = -75.0346099055361 | etot = -54.4566354737493 +809000 ekin = 11.8570912953974 | erot = 8.57364419050982 | epot = -74.8873709604715 | etot = -54.4566354745643 +810000 ekin = 11.6008292340201 | erot = 8.66613366753602 | epot = -74.7235983769252 | etot = -54.4566354753691 +811000 ekin = 11.3302304258769 | erot = 8.74588715341365 | epot = -74.5327530553702 | etot = -54.4566354760797 +812000 ekin = 11.0494304355196 | erot = 8.80043497508578 | epot = -74.3065008872132 | etot = -54.4566354766079 +813000 ekin = 10.7661929388064 | erot = 8.82092143844872 | epot = -74.0437498529341 | etot = -54.456635475679 +814000 ekin = 10.4922967616633 | erot = 8.80392368468693 | epot = -73.7528559227946 | etot = -54.4566354764443 +815000 ekin = 10.1508207490589 | erot = 8.72967512609349 | epot = -73.3371313414895 | etot = -54.4566354663372 +816000 ekin = 10.0080919366186 | erot = 8.60822868160767 | epot = -73.0729560943078 | etot = -54.4566354760815 +817000 ekin = 9.94176631885301 | erot = 8.48405485445375 | epot = -72.8824566317337 | etot = -54.4566354584269 +818000 ekin = 9.81594850430121 | erot = 8.3555940593633 | epot = -72.6281780195219 | etot = -54.4566354558574 +819000 ekin = 9.71985113500631 | erot = 8.23701168824747 | epot = -72.4134982795336 | etot = -54.4566354562799 +820000 ekin = 9.65376512613598 | erot = 8.15015673057928 | epot = -72.2605573107521 | etot = -54.4566354540368 +821000 ekin = 9.62982370506 | erot = 8.1144853144284 | epot = -72.2009444716718 | etot = -54.4566354521834 +822000 ekin = 9.66077700454417 | erot = 8.14425821633497 | epot = -72.2616706720654 | etot = -54.4566354511863 +823000 ekin = 9.75392749286654 | erot = 8.24624180246886 | epot = -72.4568047466621 | etot = -54.4566354513267 +824000 ekin = 9.90828878172196 | erot = 8.41865138430695 | epot = -72.7835756186504 | etot = -54.4566354526215 +825000 ekin = 10.1139944761915 | erot = 8.65151311646557 | epot = -73.2221430475064 | etot = -54.4566354548493 +826000 ekin = 10.3538759474141 | erot = 8.92820306631524 | epot = -73.7387144713783 | etot = -54.456635457649 +827000 ekin = 10.6063389826515 | erot = 9.22772390081661 | epot = -74.2906983441037 | etot = -54.4566354606357 +828000 ekin = 10.8484921435448 | erot = 9.52726891661857 | epot = -74.8323965236266 | etot = -54.4566354634633 +829000 ekin = 11.0588299501949 | erot = 9.80476940800405 | epot = -75.3202348240482 | etot = -54.4566354658492 +830000 ekin = 11.2192526327726 | erot = 10.0413124779358 | epot = -75.717200578269 | etot = -54.4566354675605 +831000 ekin = 11.3164768756616 | erot = 10.2234037407987 | epot = -75.996516084876 | etot = -54.4566354684156 +832000 ekin = 11.3429029406333 | erot = 10.3449490492889 | epot = -76.1444874582283 | etot = -54.456635468306 +833000 ekin = 11.2968956967637 | erot = 10.4085990339157 | epot = -76.162130197922 | etot = -54.4566354672427 +834000 ekin = 11.1823662954097 | erot = 10.4259018262208 | epot = -76.0649035870926 | etot = -54.4566354654621 +835000 ekin = 11.0075932321863 | erot = 10.4150642921595 | epot = -75.8792929875085 | etot = -54.4566354631627 +836000 ekin = 10.7833921149651 | erot = 10.3989545533777 | epot = -75.6389821291538 | etot = -54.4566354608111 +837000 ekin = 10.5209501551067 | erot = 10.4011161497741 | epot = -75.3787017636982 | etot = -54.4566354588174 +838000 ekin = 10.2298721897633 | erot = 10.4412405801904 | epot = -75.1277482274284 | etot = -54.4566354574746 +839000 ekin = 9.91696986338476 | erot = 10.5315530525419 | epot = -74.9051583728945 | etot = -54.4566354569678 +840000 ekin = 9.58610156142556 | erot = 10.6755294545447 | epot = -74.7182664730479 | etot = -54.4566354570776 +841000 ekin = 9.23901842928916 | erot = 10.868774358766 | epot = -74.5644282456966 | etot = -54.4566354576414 +842000 ekin = 8.87685056109889 | erot = 11.1001329244443 | epot = -74.4336189441309 | etot = -54.4566354585878 +843000 ekin = 8.50173060237332 | erot = 11.3524188663853 | epot = -74.3107849279809 | etot = -54.4566354592223 +844000 ekin = 8.11795575234117 | erot = 11.6095427521759 | epot = -74.1841339640736 | etot = -54.4566354595565 +845000 ekin = 7.7323636156346 | erot = 11.8578438186145 | epot = -74.0468428937419 | etot = -54.4566354594928 +846000 ekin = 7.35399612877582 | erot = 12.0875238819869 | epot = -73.8981554697915 | etot = -54.4566354590287 +847000 ekin = 6.99323530269368 | erot = 12.2936929402636 | epot = -73.7435637011866 | etot = -54.4566354582293 +848000 ekin = 6.66076569764054 | erot = 12.4765135053587 | epot = -73.5939146602003 | etot = -54.456635457201 +849000 ekin = 6.3666800328782 | erot = 12.6405664290078 | epot = -73.463881917943 | etot = -54.4566354560569 +850000 ekin = 6.11988143346162 | erot = 12.7936422802312 | epot = -73.370159168615 | etot = -54.4566354549222 +851000 ekin = 5.92776024228382 | erot = 12.9452003507133 | epot = -73.3295960469045 | etot = -54.4566354539074 +852000 ekin = 5.7960279636932 | erot = 13.1047455615212 | epot = -73.3574089783272 | etot = -54.4566354531128 +853000 ekin = 5.72859704154505 | erot = 13.2803568756409 | epot = -73.4655893698171 | etot = -54.4566354526311 +854000 ekin = 5.72746205361538 | erot = 13.4775571124567 | epot = -73.6616546185709 | etot = -54.4566354524988 +855000 ekin = 5.79260154211897 | erot = 13.6986462729931 | epot = -73.9478832678393 | etot = -54.4566354527273 +856000 ekin = 5.92195007058806 | erot = 13.9425386772803 | epot = -74.3211242011602 | etot = -54.4566354532919 +857000 ekin = 6.11148060847962 | erot = 14.2050613164675 | epot = -74.7731773790806 | etot = -54.4566354541334 +858000 ekin = 6.35540247730945 | erot = 14.4795962342016 | epot = -75.2916341666887 | etot = -54.4566354551777 +859000 ekin = 6.64643750031564 | erot = 14.7578922330507 | epot = -75.860965189721 | etot = -54.4566354563546 +860000 ekin = 6.97610349831166 | erot = 15.0308449598814 | epot = -76.4635839158042 | etot = -54.4566354576112 +861000 ekin = 7.33492493635959 | erot = 15.289067930086 | epot = -77.0806283253769 | etot = -54.4566354589313 +862000 ekin = 7.71251467471118 | erot = 15.5231591806985 | epot = -77.6923093157332 | etot = -54.4566354603235 +863000 ekin = 8.09752575485436 | erot = 15.7236923479273 | epot = -78.2778535645947 | etot = -54.456635461813 +864000 ekin = 8.47754136486755 | erot = 15.8810831527511 | epot = -78.8152599810321 | etot = -54.4566354634134 +865000 ekin = 8.83903083983137 | erot = 15.9855505169287 | epot = -79.2812168218629 | etot = -54.4566354651028 +866000 ekin = 9.16752990644855 | erot = 16.0273731149892 | epot = -79.6515384882424 | etot = -54.4566354668046 +867000 ekin = 9.4481948353974 | erot = 15.9975398653769 | epot = -79.9023701691577 | etot = -54.4566354683834 +868000 ekin = 9.66683066871462 | erot = 15.8887400708328 | epot = -80.012206209204 | etot = -54.4566354696565 +869000 ekin = 9.8114021146704 | erot = 15.6964846393668 | epot = -79.964522224461 | etot = -54.4566354704238 +870000 ekin = 9.87390363902202 | erot = 15.4200471695787 | epot = -79.7505862791116 | etot = -54.456635470511 +871000 ekin = 9.85230952587241 | erot = 15.0629113171792 | epot = -79.3718563128587 | etot = -54.4566354698071 +872000 ekin = 9.75218730795529 | erot = 14.6325332985615 | epot = -78.8413560748222 | etot = -54.4566354683054 +873000 ekin = 9.58749579133931 | erot = 14.1394452328893 | epot = -78.183576490343 | etot = -54.4566354661144 +874000 ekin = 9.38014472385971 | erot = 13.5959424946698 | epot = -77.4327226819843 | etot = -54.4566354634548 +875000 ekin = 9.15807680462459 | erot = 13.0147078021408 | epot = -76.6294200673967 | etot = -54.4566354606314 +876000 ekin = 8.95192933203906 | erot = 12.4076841945648 | epot = -75.8162489845978 | etot = -54.4566354579939 +877000 ekin = 8.79071144336724 | erot = 11.7853760071416 | epot = -75.0327229063821 | etot = -54.4566354558733 +878000 ekin = 8.69731943583637 | erot = 11.1566317214023 | epot = -74.310586611744 | etot = -54.4566354545054 +879000 ekin = 8.68495451678148 | erot = 10.5288962872035 | epot = -73.6704862579504 | etot = -54.4566354539655 +880000 ekin = 8.75541640185982 | erot = 9.90888240824182 | epot = -73.1209342642439 | etot = -54.4566354541422 +881000 ekin = 8.89974452930202 | erot = 9.30353954408173 | epot = -72.6599195281517 | etot = -54.456635454768 +882000 ekin = 9.10092859928086 | erot = 8.72108289022328 | epot = -72.2786469450228 | etot = -54.4566354555187 +883000 ekin = 9.33776725236377 | erot = 8.1717467740479 | epot = -71.9661494825224 | etot = -54.4566354561108 +884000 ekin = 9.58873539184783 | erot = 7.66794414584009 | epot = -71.7133149940681 | etot = -54.4566354563802 +885000 ekin = 9.83498174995039 | erot = 7.22368667477458 | epot = -71.5153038810174 | etot = -54.4566354562924 +886000 ekin = 10.0620936935129 | erot = 6.85337791008391 | epot = -71.3721070595131 | etot = -54.4566354559163 +887000 ekin = 10.2607225026047 | erot = 6.57029245227609 | epot = -71.287650410252 | etot = -54.4566354553712 +888000 ekin = 10.4263755446762 | erot = 6.3850930045279 | epot = -71.2681040039977 | etot = -54.4566354547936 +889000 ekin = 10.5586710815122 | erot = 6.30462943881654 | epot = -71.3199359746427 | etot = -54.456635454314 +890000 ekin = 10.6602540895274 | erot = 6.33111707545905 | epot = -71.44800661904 | etot = -54.4566354540535 +891000 ekin = 10.7355099947677 | erot = 6.46170576299619 | epot = -71.6538512118778 | etot = -54.4566354541139 +892000 ekin = 10.7892241407025 | erot = 6.68844891424348 | epot = -71.9343085095022 | etot = -54.4566354545561 +893000 ekin = 10.8253819949029 | erot = 6.99871565288043 | epot = -72.2807331031711 | etot = -54.4566354553878 +894000 ekin = 10.8463299663516 | erot = 7.37610035055649 | epot = -72.6790657734492 | etot = -54.4566354565412 +895000 ekin = 10.8524754865981 | erot = 7.80183940290034 | epot = -73.1109503473759 | etot = -54.4566354578775 +896000 ekin = 10.84258586903 | erot = 8.25664380955676 | epot = -73.5558651377955 | etot = -54.4566354592087 +897000 ekin = 10.8145780999804 | erot = 8.72272211943533 | epot = -73.9939356797506 | etot = -54.4566354603349 +898000 ekin = 10.7665424606173 | erot = 9.1856480440094 | epot = -74.408825965727 | etot = -54.4566354611003 +899000 ekin = 10.6976805035067 | erot = 9.63567769337116 | epot = -74.789993658306 | etot = -54.4566354614281 +900000 ekin = 10.6088887087511 | erot = 10.0681851806665 | epot = -75.1337093507649 | etot = -54.4566354613474 +901000 ekin = 10.5028530073684 | erot = 10.4830654352253 | epot = -75.4425539035738 | etot = -54.4566354609801 +902000 ekin = 10.3836771774617 | erot = 10.8832063666161 | epot = -75.7235190045867 | etot = -54.4566354605089 +903000 ekin = 10.2561979891409 | erot = 11.2723815659219 | epot = -75.985215015189 | etot = -54.4566354601263 +904000 ekin = 10.1252127005267 | erot = 11.6530755865379 | epot = -76.2349237470494 | etot = -54.4566354599848 +905000 ekin = 9.99485047044316 | erot = 12.0247708238758 | epot = -76.4762567544754 | etot = -54.4566354601564 +906000 ekin = 9.86826182518682 | erot = 12.3830923598489 | epot = -76.7079896456546 | etot = -54.4566354606189 +907000 ekin = 9.74769326327307 | erot = 12.7199654419163 | epot = -76.924294166461 | etot = -54.4566354612716 +908000 ekin = 9.6348832193475 | erot = 13.024659584046 | epot = -77.1161782653647 | etot = -54.4566354619712 +909000 ekin = 9.53160068472316 | erot = 13.2853599354225 | epot = -77.273596082726 | etot = -54.4566354625803 +910000 ekin = 9.44009501998267 | erot = 13.4908067508291 | epot = -77.3875372338177 | etot = -54.4566354630059 +911000 ekin = 9.36326455556987 | erot = 13.631625237421 | epot = -77.4515252562038 | etot = -54.4566354632128 +912000 ekin = 9.30446941108009 | erot = 13.7011923330762 | epot = -77.4622972073668 | etot = -54.4566354632104 +913000 ekin = 9.26705259279243 | erot = 13.6961250397873 | epot = -77.419813095607 | etot = -54.4566354630273 +914000 ekin = 9.25372341950282 | erot = 13.6165806075345 | epot = -77.3269394897264 | etot = -54.4566354626891 +915000 ekin = 9.26596340709781 | erot = 13.4664769842524 | epot = -77.1890758535679 | etot = -54.4566354622177 +916000 ekin = 9.30355576104106 | erot = 13.2535559655947 | epot = -77.0137471882823 | etot = -54.4566354616466 +917000 ekin = 9.36426903859647 | erot = 12.9890809272832 | epot = -76.8099854269176 | etot = -54.4566354610379 +918000 ekin = 9.4436910117618 | erot = 12.6869990270094 | epot = -76.5873254992422 | etot = -54.456635460471 +919000 ekin = 9.53522052883235 | erot = 12.3625891360082 | epot = -76.3544451248811 | etot = -54.4566354600405 +920000 ekin = 9.63025415659348 | erot = 12.0308380430208 | epot = -76.1177276594267 | etot = -54.4566354598124 +921000 ekin = 9.71861106513001 | erot = 11.7049052778984 | epot = -75.8801518028528 | etot = -54.4566354598243 +922000 ekin = 9.78920770645238 | erot = 11.3950002815838 | epot = -75.6408434480852 | etot = -54.456635460049 +923000 ekin = 9.83093885318482 | erot = 11.1078500465709 | epot = -75.3954243601764 | etot = -54.4566354604207 +924000 ekin = 9.83367208380175 | erot = 10.8467682564238 | epot = -75.1370758010691 | etot = -54.4566354608435 +925000 ekin = 9.78923699201468 | erot = 10.6122146416912 | epot = -74.8580870949111 | etot = -54.4566354612052 +926000 ekin = 9.69228799632639 | erot = 10.4026778523663 | epot = -74.5516013101013 | etot = -54.4566354614087 +927000 ekin = 9.54094420683278 | erot = 10.2157130837765 | epot = -74.2132927519792 | etot = -54.4566354613699 +928000 ekin = 9.33714598597803 | erot = 10.048997614272 | epot = -73.8427790612797 | etot = -54.4566354610296 +929000 ekin = 9.08668869602515 | erot = 9.90129105968178 | epot = -73.4446152160675 | etot = -54.4566354603605 +930000 ekin = 8.79893949163162 | erot = 9.77317491044917 | epot = -73.0287498614586 | etot = -54.4566354593778 +931000 ekin = 8.48625276387823 | erot = 9.66741161206176 | epot = -72.6102998340871 | etot = -54.4566354581471 +932000 ekin = 8.16311074516661 | erot = 9.58874585511257 | epot = -72.2084920570715 | etot = -54.4566354567923 +933000 ekin = 7.84503269783002 | erot = 9.54303556692145 | epot = -71.8447037202439 | etot = -54.4566354554924 +934000 ekin = 7.54732721406884 | erot = 9.53576382286218 | epot = -71.5397264913837 | etot = -54.4566354544527 +935000 ekin = 7.28379852834082 | erot = 9.57018935595719 | epot = -71.3106233381741 | etot = -54.4566354538761 +936000 ekin = 7.06554340230337 | erot = 9.64555160737715 | epot = -71.1677304635952 | etot = -54.4566354539147 +937000 ekin = 6.89998137838108 | erot = 9.75579580008181 | epot = -71.1124126331005 | etot = -54.4566354546376 +938000 ekin = 6.79024863687593 | erot = 9.88921936744704 | epot = -71.1361034603281 | etot = -54.4566354560052 +939000 ekin = 6.735056987497 | erot = 10.0294464267282 | epot = -71.2211388720331 | etot = -54.4566354578079 +940000 ekin = 6.72907691270157 | erot = 10.1573224430746 | epot = -71.3430348156733 | etot = -54.4566354598971 +941000 ekin = 6.76383923217314 | erot = 10.2535241006628 | epot = -71.4739987947202 | etot = -54.4566354618843 +942000 ekin = 6.82912409651702 | erot = 10.3022923171746 | epot = -71.5880518771031 | etot = -54.4566354634114 +943000 ekin = 6.91476596969959 | erot = 10.294631540558 | epot = -71.6660329744293 | etot = -54.4566354641717 +944000 ekin = 7.0126905355688 | erot = 10.2304790515559 | epot = -71.6998050511037 | etot = -54.456635463979 +945000 ekin = 7.11873167354183 | erot = 10.1191217606733 | epot = -71.6944888970905 | etot = -54.4566354628754 +946000 ekin = 7.23341535199415 | erot = 9.97742521428975 | epot = -71.6674760274804 | etot = -54.4566354611965 +947000 ekin = 7.36083754474229 | erot = 9.82603454655117 | epot = -71.6435075508161 | etot = -54.4566354595226 +948000 ekin = 7.50549771867113 | erot = 9.68450715330014 | epot = -71.64664033044 | etot = -54.4566354584687 +949000 ekin = 7.6683659029019 | erot = 9.56693750753481 | epot = -71.6919388688308 | etot = -54.4566354583941 +950000 ekin = 7.84446366558868 | erot = 9.47955332197239 | epot = -71.7806524467887 | etot = -54.4566354592276 +951000 ekin = 8.02362258961447 | erot = 9.42089965823563 | epot = -71.901157708376 | etot = -54.4566354605259 +952000 ekin = 8.19401979348799 | erot = 9.38404388093099 | epot = -72.0346991361836 | etot = -54.4566354617646 +953000 ekin = 8.34627037925309 | erot = 9.35945524408341 | epot = -72.16236108595 | etot = -54.4566354626135 +954000 ekin = 8.47579105977707 | erot = 9.33731466668423 | epot = -72.269741189478 | etot = -54.4566354630167 +955000 ekin = 8.58263553145364 | erot = 9.3088230317301 | epot = -72.3480940262788 | etot = -54.4566354630951 +956000 ekin = 8.66958271589105 | erot = 9.26689225465248 | epot = -72.3931104336158 | etot = -54.4566354630722 +957000 ekin = 8.73983792560592 | erot = 9.20645883849863 | epot = -72.4029322269823 | etot = -54.4566354628778 +958000 ekin = 8.79532848880433 | erot = 9.12577516403045 | epot = -72.3777391154085 | etot = -54.4566354625737 +959000 ekin = 8.835902661134 | erot = 9.02777800329253 | epot = -72.3203161265399 | etot = -54.4566354621134 +960000 ekin = 8.85930075562983 | erot = 8.9205878787414 | epot = -72.2365240958258 | etot = -54.4566354614546 +961000 ekin = 8.86161651518579 | erot = 8.81766202969833 | epot = -72.1359140054711 | etot = -54.4566354605869 +962000 ekin = 8.83799666715819 | erot = 8.73718807966582 | epot = -72.0318202063664 | etot = -54.4566354595424 +963000 ekin = 8.78340386447636 | erot = 8.70071313768174 | epot = -71.9407524605549 | etot = -54.4566354583968 +964000 ekin = 8.69333156505503 | erot = 8.73109905621387 | epot = -71.8810660785369 | etot = -54.456635457268 +965000 ekin = 8.56440365898252 | erot = 8.84996493880353 | epot = -71.8710040540795 | etot = -54.4566354562935 +966000 ekin = 8.39482523790268 | erot = 9.07485296716098 | epot = -71.9263136607 | etot = -54.4566354556363 +967000 ekin = 8.1846781888089 | erot = 9.41644113231655 | epot = -72.0577547765549 | etot = -54.4566354554294 +968000 ekin = 7.93626974423865 | erot = 9.87613374643838 | epot = -72.2690389464832 | etot = -54.4566354558062 +969000 ekin = 7.65431026887565 | erot = 10.4442911839035 | epot = -72.5552369095158 | etot = -54.4566354567367 +970000 ekin = 7.34450165160811 | erot = 11.1010614724754 | epot = -72.9021985821365 | etot = -54.456635458053 +971000 ekin = 7.01497831129744 | erot = 11.8180138556047 | epot = -73.2896276264596 | etot = -54.4566354595575 +972000 ekin = 6.67661988301637 | erot = 12.5610022013245 | epot = -73.6942575453356 | etot = -54.4566354609948 +973000 ekin = 6.34325563528696 | erot = 13.2935365140779 | epot = -74.0934276115446 | etot = -54.4566354621798 +974000 ekin = 6.03126679097362 | erot = 13.9800756161855 | epot = -74.4679778700673 | etot = -54.4566354629081 +975000 ekin = 5.75832704437232 | erot = 14.5910245182133 | epot = -74.8059870256995 | etot = -54.4566354631139 +976000 ekin = 5.54248690288958 | erot = 15.1042545811179 | epot = -75.1033769468906 | etot = -54.4566354628831 +977000 ekin = 5.40035031846992 | erot = 15.5056612502556 | epot = -75.3626470311247 | etot = -54.4566354623992 +978000 ekin = 5.34501003152772 | erot = 15.7884985247861 | epot = -75.5901440181953 | etot = -54.4566354618815 +979000 ekin = 5.38417633217446 | erot = 15.9518932070765 | epot = -75.7927050007827 | etot = -54.4566354615317 +980000 ekin = 5.51889158471417 | erot = 15.9990584786403 | epot = -75.9745855248341 | etot = -54.4566354614796 +981000 ekin = 5.74308889432877 | erot = 15.9356762595028 | epot = -76.1354006155962 | etot = -54.4566354617647 +982000 ekin = 6.04407260765955 | erot = 15.7687916692143 | epot = -76.2694997391999 | etot = -54.4566354623261 +983000 ekin = 6.40382989934479 | erot = 15.5063975906933 | epot = -76.3668629530592 | etot = -54.4566354630211 +984000 ekin = 6.80095841874027 | erot = 15.1576983608347 | epot = -76.4152922432271 | etot = -54.456635463652 +985000 ekin = 7.21291844146417 | erot = 14.7338425281795 | epot = -76.4033964336627 | etot = -54.4566354640191 +986000 ekin = 7.6182826564102 | erot = 14.2487453062978 | epot = -76.3236634266735 | etot = -54.4566354639655 +987000 ekin = 7.99866441027088 | erot = 13.7195510823837 | epot = -76.1748509560775 | etot = -54.4566354634229 +988000 ekin = 8.34006634570511 | erot = 13.1663738040327 | epot = -75.9630756121665 | etot = -54.4566354624287 +989000 ekin = 8.63350862209283 | erot = 12.6111857670953 | epot = -75.7013298503023 | etot = -54.4566354611142 +990000 ekin = 8.87494555512831 | erot = 12.0760163564726 | epot = -75.4075973712662 | etot = -54.4566354596653 +991000 ekin = 9.06461955888563 | erot = 11.5808385823036 | epot = -75.1020935994709 | etot = -54.4566354582817 +992000 ekin = 9.20608865946024 | erot = 11.1415830195349 | epot = -74.8043071361274 | etot = -54.4566354571323 +993000 ekin = 9.30517812932134 | erot = 10.7686313367174 | epot = -74.5304449223696 | etot = -54.4566354563309 +994000 ekin = 9.36905574689451 | erot = 10.4659766381002 | epot = -74.2916678409224 | etot = -54.4566354559277 +995000 ekin = 9.40554136791977 | erot = 10.2310751483189 | epot = -74.0932519721565 | etot = -54.4566354559178 +996000 ekin = 9.42266810589654 | erot = 10.0553042346563 | epot = -73.9346077968042 | etot = -54.4566354562514 +997000 ekin = 9.42843932290709 | erot = 9.92490942412143 | epot = -73.8099842038803 | etot = -54.4566354568518 +998000 ekin = 9.43069348818201 | erot = 9.82234985048033 | epot = -73.7096787962734 | etot = -54.4566354576111 +999000 ekin = 9.43700002899931 | erot = 9.72798019137154 | epot = -73.6216156787951 | etot = -54.4566354584243 +1000000 ekin = 9.45454475451511 | erot = 9.62197027181692 | epot = -73.5331504854816 | etot = -54.4566354591496 + 1000000 352.42265 -75.546285 2.0131342 -64.078606 -0.0098335381 39304000 +Loop time of 10.2487 on 4 procs for 1000000 steps with 10 atoms + +Performance: 143.822 ns/day, 0.167 hours/ns, 97573.589 timesteps/s, 975.736 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.464 | 4.1822 | 5.9402 | 50.2 | 40.81 +Bond | 0.13841 | 0.18486 | 0.23656 | 8.9 | 1.80 +Neigh | 0.006895 | 0.006952 | 0.007001 | 0.1 | 0.07 +Comm | 2.2239 | 4.2461 | 5.1692 | 57.6 | 41.43 +Output | 0.059508 | 0.061929 | 0.066381 | 1.1 | 0.60 +Modify | 0.37634 | 0.4606 | 0.52884 | 10.0 | 4.49 +Other | | 1.106 | | | 10.79 + +Nlocal: 2.5 ave 4 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 9 max 6 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 19 max 5 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/oxdna_real.cgdna b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/oxdna_real.cgdna new file mode 120000 index 0000000000..8796f00828 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/oxdna_real.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxdna_real.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/data.dsring b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/data.dsring new file mode 100644 index 0000000000..33f6115ae5 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/data.dsring @@ -0,0 +1,622 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +148 atoms +4 atom types +148 bonds +1 bond types +148 ellipsoids + +0 851 xlo xhi +0 851 ylo yhi +0 851 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 208.31885120063512 209.07830059400624 213.0216021921939 1 1 1.0016462505133576 0 0 0 +2 4 208.94483576838627 206.4448010919165 216.6882923344523 1 1 1.0016462505133576 0 0 0 +3 3 211.56385346871699 204.30406864289688 220.11920728875927 1 1 1.0016462505133576 0 0 0 +4 2 214.31495335572012 204.35063728809808 223.61677544780568 1 1 1.0016462505133576 0 0 0 +5 1 217.30951997235965 206.16090626093134 225.4674912137906 1 1 1.0016462505133576 0 0 0 +6 2 219.30502197188136 209.00909667501074 227.49674701236893 1 1 1.0016462505133576 0 0 0 +7 3 219.83292281044646 212.19753274141107 230.53026977239148 1 1 1.0016462505133576 0 0 0 +8 2 218.93091557749156 214.31473141418766 234.6931272540053 1 1 1.0016462505133576 0 0 0 +9 4 220.32518751145957 214.85183803522298 239.6469648355356 1 1 1.0016462505133576 0 0 0 +10 2 219.79275827382872 213.3404053532149 243.70006386710043 1 1 1.0016462505133576 0 0 0 +11 3 220.70928151349608 210.21381004200654 247.14815553587854 1 1 1.0016462505133576 0 0 0 +12 2 223.67193733154724 208.04535577836813 249.67978988879284 1 1 1.0016462505133576 0 0 0 +13 2 227.31016552169513 206.16686658451448 251.61597827076264 1 1 1.0016462505133576 0 0 0 +14 1 231.80592101718645 204.9336536048614 251.53105173903185 1 1 1.0016462505133576 0 0 0 +15 2 236.2250804923752 205.47987477011685 250.98539881261863 1 1 1.0016462505133576 0 0 0 +16 3 240.0068773257833 207.77004331975903 249.53594241966383 1 1 1.0016462505133576 0 0 0 +17 1 242.98566065658693 210.5462682234126 249.63496548893542 1 1 1.0016462505133576 0 0 0 +18 4 245.42888445426894 214.27953740691964 250.53493716205472 1 1 1.0016462505133576 0 0 0 +19 2 248.78751685377597 216.90541434653767 253.53160552044426 1 1 1.0016462505133576 0 0 0 +20 4 251.39963359406735 218.16175894319667 257.62870661099066 1 1 1.0016462505133576 0 0 0 +21 2 255.5677235249031 217.61926364274564 260.07819570237643 1 1 1.0016462505133576 0 0 0 +22 3 259.63024332567574 215.18262726567113 260.69715353283686 1 1 1.0016462505133576 0 0 0 +23 1 263.1457867599882 212.6433935962059 258.9487935453862 1 1 1.0016462505133576 0 0 0 +24 1 266.3827446371434 210.87213953618837 256.26055100860737 1 1 1.0016462505133576 0 0 0 +25 2 267.97463902393866 210.20760693366043 251.4251108047254 1 1 1.0016462505133576 0 0 0 +26 3 270.07811694250654 210.90888555541903 247.7392596432837 1 1 1.0016462505133576 0 0 0 +27 1 271.09287437447114 213.11656552311496 244.5712139335691 1 1 1.0016462505133576 0 0 0 +28 4 272.8644901379567 216.09853596389848 242.34668607897146 1 1 1.0016462505133576 0 0 0 +29 3 277.14925724680575 218.15361661850437 241.02448320337692 1 1 1.0016462505133576 0 0 0 +30 2 281.6281862385014 219.54423347807102 240.83577460409623 1 1 1.0016462505133576 0 0 0 +31 4 285.53553117381364 218.07611082158127 239.4456849189117 1 1 1.0016462505133576 0 0 0 +32 2 288.8938226529956 215.3666526766779 237.57548982559325 1 1 1.0016462505133576 0 0 0 +33 1 291.12514756370877 212.98912935663924 233.8324040870632 1 1 1.0016462505133576 0 0 0 +34 4 291.3890795510732 210.45844522291486 230.3986316964525 1 1 1.0016462505133576 0 0 0 +35 2 290.3105820760069 208.74036664050792 226.7042745336879 1 1 1.0016462505133576 0 0 0 +36 4 289.18201447621146 208.91363527052587 222.89820557251684 1 1 1.0016462505133576 0 0 0 +37 2 288.971153902218 209.4805264669763 218.28666756836168 1 1 1.0016462505133576 0 0 0 +38 4 288.3534988328343 212.6173536934077 215.1661607036478 1 1 1.0016462505133576 0 0 0 +39 3 290.5684723991064 215.9608847032356 212.4583306861778 1 1 1.0016462505133576 0 0 0 +40 1 292.68130870382674 219.40449003374115 209.55910765683777 1 1 1.0016462505133576 0 0 0 +41 4 295.442338041982 219.36246849520484 206.48916887364152 1 1 1.0016462505133576 0 0 0 +42 2 296.36417522086 218.26244483114334 201.69379456148616 1 1 1.0016462505133576 0 0 0 +43 1 296.0323698080443 215.8225532800091 197.3280985778793 1 1 1.0016462505133576 0 0 0 +44 4 294.6530843322007 212.83142447716733 193.82965995050543 1 1 1.0016462505133576 0 0 0 +45 4 293.09410894134015 209.80599344824577 192.16605946359905 1 1 1.0016462505133576 0 0 0 +46 2 288.83490978178446 208.30134671602775 191.4877951864582 1 1 1.0016462505133576 0 0 0 +47 3 284.41597526830526 208.24835045301987 190.80522332231112 1 1 1.0016462505133576 0 0 0 +48 3 280.435589003895 210.25289346065463 190.2013738364397 1 1 1.0016462505133576 0 0 0 +49 1 276.458218418495 212.91127251248324 189.31964814095224 1 1 1.0016462505133576 0 0 0 +50 4 274.110573437327 215.08405186209467 186.3098121169227 1 1 1.0016462505133576 0 0 0 +51 2 272.2617942946457 216.3726311673256 182.27450679276578 1 1 1.0016462505133576 0 0 0 +52 2 269.83153994135154 216.05780869626503 177.8206876525648 1 1 1.0016462505133576 0 0 0 +53 3 267.4176400816519 213.93217536542784 174.3937134479138 1 1 1.0016462505133576 0 0 0 +54 2 263.3829580061682 212.17957495128988 172.47054426846077 1 1 1.0016462505133576 0 0 0 +55 2 259.23622219283226 208.62789572578382 172.79202606983338 1 1 1.0016462505133576 0 0 0 +56 1 254.9232399751811 207.98723446147798 174.1700423374239 1 1 1.0016462505133576 0 0 0 +57 1 251.01429470107985 207.4727826811597 176.6191860923174 1 1 1.0016462505133576 0 0 0 +58 4 247.503087519173 208.84937318781766 178.95270962305977 1 1 1.0016462505133576 0 0 0 +59 3 244.61228396290568 211.4487115261513 181.15392286257216 1 1 1.0016462505133576 0 0 0 +60 2 242.5582847227905 215.2537157253442 181.8226233142989 1 1 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9.999999997766462 0.13019081328575915 -0.1370605858009623 0.9781659097238085 -0.08634929652338917 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/in.dsring b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/in.dsring new file mode 100644 index 0000000000..636af13352 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/in.dsring @@ -0,0 +1,73 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 5 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.dsring + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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/real_units/oxDNA2/dsring/log.22May24.dsring.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.1 new file mode 100644 index 0000000000..e605409b1f --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.1 @@ -0,0 +1,286 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 5 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.dsring +Reading data file ... + orthogonal box = (0 0 0) to (851 851 851) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 148 atoms + reading velocities ... + 148 velocities + scanning bonds ... + 1 = max bonds/atom + 148 ellipsoids + orthogonal box = (0 0 0) to (851 851 851) + 1 by 1 by 1 MPI processor grid + 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 = 0.012 seconds + +set atom * mass 315.8376 +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 * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, 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 48.03269686950012 (../comm.cpp:739) +0 ekin = 122.015812851425 | erot = 125.402528675609 | epot = -1325.18559882055 | etot = -1077.76725729351 +Per MPI rank memory allocation (min/avg/max) = 7.806 | 7.806 | 7.806 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 278.46107 -1367.7166 42.531022 -1203.1698 -0.0059756093 6.1629505e+08 +1000 ekin = 122.370905858635 | erot = 126.447129514011 | epot = -1326.58529267981 | etot = -1077.76725730717 +2000 ekin = 122.691275133791 | erot = 127.497291822809 | epot = -1327.95582427469 | etot = -1077.76725731809 +3000 ekin = 122.920677842253 | erot = 128.459039892254 | epot = -1329.14697506148 | etot = -1077.76725732698 +4000 ekin = 123.015104309575 | erot = 129.250631266888 | epot = -1330.03299290867 | etot = -1077.76725733221 +5000 ekin = 122.9570060981 | erot = 129.822304188926 | epot = -1330.54656761964 | etot = -1077.76725733262 +6000 ekin = 122.758396503728 | erot = 130.158463496347 | epot = -1330.68411732949 | etot = -1077.76725732941 +7000 ekin = 122.444997038107 | erot = 130.2721351435 | epot = -1330.48438950495 | etot = -1077.76725732334 +8000 ekin = 122.055455926322 | erot = 130.202756105441 | epot = -1330.02546934809 | etot = -1077.76725731633 +9000 ekin = 121.639778047767 | erot = 130.001921534636 | epot = -1329.40895689073 | etot = -1077.76725730833 +10000 ekin = 121.255561480542 | erot = 129.724613334693 | epot = -1328.74743211587 | etot = -1077.76725730064 +11000 ekin = 120.959150047792 | erot = 129.417382591736 | epot = -1328.14378993383 | etot = -1077.7672572943 +12000 ekin = 120.804873255896 | erot = 129.110119861451 | epot = -1327.68225040707 | etot = -1077.76725728973 +13000 ekin = 120.84692312026 | erot = 128.811452781899 | epot = -1327.42563318933 | etot = -1077.76725728717 +14000 ekin = 121.124227416954 | erot = 128.510318857508 | epot = -1327.40180356072 | etot = -1077.76725728626 +15000 ekin = 121.666723735015 | erot = 128.179805529182 | epot = -1327.61378655278 | etot = -1077.76725728858 +16000 ekin = 122.48420413773 | erot = 127.7714101238 | epot = -1328.02287155596 | etot = -1077.76725729443 +17000 ekin = 123.554901437623 | erot = 127.223257664149 | epot = -1328.54541640317 | etot = -1077.7672573014 +18000 ekin = 124.838358543238 | erot = 126.479155255363 | epot = -1329.0847711071 | etot = -1077.7672573085 +19000 ekin = 126.271030938727 | erot = 125.497490625599 | epot = -1329.5357788797 | etot = -1077.76725731537 +20000 ekin = 127.785246119996 | erot = 124.269691231027 | epot = -1329.82219466647 | etot = -1077.76725731544 +21000 ekin = 129.341920134184 | erot = 122.835059904168 | epot = -1329.94423735083 | etot = -1077.76725731248 +22000 ekin = 130.919691006211 | erot = 121.262876727301 | epot = -1329.94982504099 | etot = -1077.76725730747 +23000 ekin = 132.5067055481 | erot = 119.63798200526 | epot = -1329.91194485558 | etot = -1077.76725730222 +24000 ekin = 134.092490326559 | erot = 118.03901918442 | epot = -1329.8987668112 | etot = -1077.76725730022 +25000 ekin = 135.660464836621 | erot = 116.515685186215 | epot = -1329.94340732287 | etot = -1077.76725730004 +26000 ekin = 137.186778726604 | erot = 115.085213344397 | epot = -1330.03924937555 | etot = -1077.76725730455 +27000 ekin = 138.631216641226 | erot = 113.733576310579 | epot = -1330.13205025948 | etot = -1077.76725730768 +28000 ekin = 139.956351860934 | erot = 112.450817889846 | epot = -1330.17442705975 | etot = -1077.76725730897 +29000 ekin = 141.132095730945 | erot = 111.248013058276 | epot = -1330.14736609674 | etot = -1077.76725730752 +30000 ekin = 142.135255524947 | erot = 110.165318126416 | epot = -1330.06783095566 | etot = -1077.7672573043 +31000 ekin = 142.945319498095 | erot = 109.26906345586 | epot = -1329.98164025322 | etot = -1077.76725729927 +32000 ekin = 143.550508334477 | erot = 108.646435343349 | epot = -1329.96420097205 | etot = -1077.76725729422 +33000 ekin = 143.94192379333 | erot = 108.385261854402 | epot = -1330.09444293819 | etot = -1077.76725729046 +34000 ekin = 144.112039801496 | erot = 108.556164698166 | epot = -1330.43546178798 | etot = -1077.76725728832 +35000 ekin = 144.054908300964 | erot = 109.203418763406 | epot = -1331.02558435228 | etot = -1077.76725728791 +36000 ekin = 143.757709793102 | erot = 110.342536293123 | epot = -1331.86750337561 | etot = -1077.76725728938 +37000 ekin = 143.224204313506 | erot = 111.95088434885 | epot = -1332.942345956 | etot = -1077.76725729365 +38000 ekin = 142.457513980673 | erot = 113.968727530034 | epot = -1334.19349881072 | etot = -1077.76725730001 +39000 ekin = 141.463565854942 | erot = 116.29723735485 | epot = -1335.52806051882 | etot = -1077.76725730903 +40000 ekin = 140.250124908962 | erot = 118.793122406283 | epot = -1336.81050463699 | etot = -1077.76725732174 +41000 ekin = 138.820773211814 | erot = 121.268568926308 | epot = -1337.85659947459 | etot = -1077.76725733647 +42000 ekin = 137.182796339923 | erot = 123.506485031842 | epot = -1338.45653872253 | etot = -1077.76725735076 +43000 ekin = 135.367500581476 | erot = 125.29033107441 | epot = -1338.42508901096 | etot = -1077.76725735508 +44000 ekin = 133.337269375167 | erot = 126.415468495777 | epot = -1337.51999529678 | etot = -1077.76725742584 +45000 ekin = 131.439049413892 | erot = 126.724836949372 | epot = -1335.93114371325 | etot = -1077.76725734999 +46000 ekin = 129.845441134595 | erot = 126.391857491267 | epot = -1334.00455608503 | etot = -1077.76725745917 +47000 ekin = 128.256459545521 | erot = 125.565939986762 | epot = -1331.58965689646 | etot = -1077.76725736418 +48000 ekin = 127.882214731217 | erot = 124.234254983921 | epot = -1329.88372728254 | etot = -1077.76725756741 +49000 ekin = 127.351717354214 | erot = 122.498251564086 | epot = -1327.61722629563 | etot = -1077.76725737733 +50000 ekin = 127.042187382637 | erot = 120.712825414822 | epot = -1325.52227015942 | etot = -1077.76725736196 +51000 ekin = 126.939090812203 | erot = 119.088171838498 | epot = -1323.7945200008 | etot = -1077.7672573501 +52000 ekin = 127.052758247807 | erot = 117.797033031223 | epot = -1322.61704861958 | etot = -1077.76725734055 +53000 ekin = 127.367330865571 | erot = 116.951027484839 | epot = -1322.08561579165 | etot = -1077.76725744124 +54000 ekin = 127.699598694243 | erot = 116.588954946935 | epot = -1322.05581098738 | etot = -1077.7672573462 +55000 ekin = 128.765472970124 | erot = 116.722527775949 | epot = -1323.25525818877 | etot = -1077.76725744269 +56000 ekin = 129.745971272492 | erot = 117.329047803033 | epot = -1324.84227644251 | etot = -1077.76725736699 +57000 ekin = 130.68679923891 | erot = 118.336149226794 | epot = -1326.79020584606 | etot = -1077.76725738035 +58000 ekin = 131.547485886187 | erot = 119.658488175854 | epot = -1328.97323145072 | etot = -1077.76725738868 +59000 ekin = 132.288746551762 | erot = 121.192124361468 | epot = -1331.2481283112 | etot = -1077.76725739797 +60000 ekin = 132.889658039575 | erot = 122.813399448196 | epot = -1333.47031489469 | etot = -1077.76725740691 +61000 ekin = 133.34147638721 | erot = 124.387402689362 | epot = -1335.49613649179 | etot = -1077.76725741522 +62000 ekin = 133.649114161524 | erot = 125.778714754977 | epot = -1337.19508633847 | etot = -1077.76725742197 +63000 ekin = 133.82819881192 | erot = 126.867080850077 | epot = -1338.46253708695 | etot = -1077.76725742496 +64000 ekin = 133.906684651824 | erot = 127.563040672905 | epot = -1339.23698275248 | etot = -1077.76725742775 +65000 ekin = 133.909388287634 | erot = 127.810288982225 | epot = -1339.48693469479 | etot = -1077.76725742493 +66000 ekin = 133.86081006735 | erot = 127.603400400037 | epot = -1339.23146788818 | etot = -1077.76725742079 +67000 ekin = 133.775485591323 | erot = 126.989915348575 | epot = -1338.53265835276 | etot = -1077.76725741286 +68000 ekin = 133.656407434476 | erot = 126.056031307506 | epot = -1337.47969615099 | etot = -1077.76725740901 +69000 ekin = 133.498245523806 | erot = 124.901121868324 | epot = -1336.16662479387 | etot = -1077.76725740175 +70000 ekin = 133.29399842671 | erot = 123.635623442427 | epot = -1334.69687926337 | etot = -1077.76725739423 +71000 ekin = 133.029392386924 | erot = 122.365171367186 | epot = -1333.16182114485 | etot = -1077.76725739074 +72000 ekin = 132.685056689193 | erot = 121.171597639892 | epot = -1331.62391171537 | etot = -1077.76725738628 +73000 ekin = 132.251376493387 | erot = 120.116099015078 | epot = -1330.13473289197 | etot = -1077.76725738351 +74000 ekin = 131.726574812548 | erot = 119.247057316129 | epot = -1328.74088951045 | etot = -1077.76725738177 +75000 ekin = 131.110698166934 | erot = 118.598252474103 | epot = -1327.47620801944 | etot = -1077.7672573784 +76000 ekin = 130.422389067205 | erot = 118.195180955537 | epot = -1326.38482739773 | etot = -1077.76725737499 +77000 ekin = 129.697453900293 | erot = 118.05495085627 | epot = -1325.51966212761 | etot = -1077.76725737104 +78000 ekin = 128.983808987508 | erot = 118.189138027539 | epot = -1324.94020438318 | etot = -1077.76725736813 +79000 ekin = 128.33503884882 | erot = 118.595476281743 | epot = -1324.69777249594 | etot = -1077.76725736537 +80000 ekin = 127.800117751073 | erot = 119.26689064397 | epot = -1324.83426576002 | etot = -1077.76725736498 +81000 ekin = 127.407996010304 | erot = 120.178391162382 | epot = -1325.35364454144 | etot = -1077.76725736875 +82000 ekin = 127.161473447285 | erot = 121.280514709077 | epot = -1326.20924553086 | etot = -1077.76725737449 +83000 ekin = 127.04595184901 | erot = 122.504106964497 | epot = -1327.31731619533 | etot = -1077.76725738182 +84000 ekin = 127.034443068044 | erot = 123.770035256801 | epot = -1328.57173571383 | etot = -1077.76725738899 +85000 ekin = 127.100009803031 | erot = 125.002871400657 | epot = -1329.87013859938 | etot = -1077.7672573957 +86000 ekin = 127.209916231691 | erot = 126.126063406782 | epot = -1331.10323704296 | etot = -1077.76725740449 +87000 ekin = 127.33974310822 | erot = 127.079810479666 | epot = -1332.186810994 | etot = -1077.76725740611 +88000 ekin = 127.492851572889 | erot = 127.842496747421 | epot = -1333.1026057236 | etot = -1077.76725740329 +89000 ekin = 127.697668813164 | erot = 128.428193060101 | epot = -1333.89311927022 | etot = -1077.76725739695 +90000 ekin = 128.002367682838 | erot = 128.890624121692 | epot = -1334.66024919208 | etot = -1077.76725738755 +91000 ekin = 128.464258986688 | erot = 129.314890049746 | epot = -1335.54640641371 | etot = -1077.76725737728 +92000 ekin = 129.138404881412 | erot = 129.795965407416 | epot = -1336.70162765837 | etot = -1077.76725736954 +93000 ekin = 130.05988004796 | erot = 130.410441748419 | epot = -1338.23757916353 | etot = -1077.76725736715 +94000 ekin = 131.22652253725 | erot = 131.190635069448 | epot = -1340.18441497914 | etot = -1077.76725737244 +95000 ekin = 132.586213223046 | erot = 132.107679404097 | epot = -1342.46115001118 | etot = -1077.76725738403 +96000 ekin = 134.044080427152 | erot = 133.075735506149 | epot = -1344.8870733339 | etot = -1077.7672574006 +97000 ekin = 135.476028603552 | erot = 133.967715320791 | epot = -1347.21100134248 | etot = -1077.76725741814 +98000 ekin = 136.748227204441 | erot = 134.641388466874 | epot = -1349.15687309791 | etot = -1077.76725742659 +99000 ekin = 137.752624159367 | erot = 134.99210077777 | epot = -1350.51198237554 | etot = -1077.7672574384 +100000 ekin = 138.392477025647 | erot = 134.944608034508 | epot = -1351.10434250636 | etot = -1077.76725744621 + 100000 315.83543 -1390.6819 39.577599 -1212.7119 -0.012722464 6.1629505e+08 +Loop time of 85.2132 on 1 procs for 100000 steps with 148 atoms + +Performance: 1.730 ns/day, 13.875 hours/ns, 1173.528 timesteps/s, 173.682 katom-step/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 | 81.71 | 81.71 | 81.71 | 0.0 | 95.89 +Bond | 1.103 | 1.103 | 1.103 | 0.0 | 1.29 +Neigh | 0.017589 | 0.017589 | 0.017589 | 0.0 | 0.02 +Comm | 0.055508 | 0.055508 | 0.055508 | 0.0 | 0.07 +Output | 0.1581 | 0.1581 | 0.1581 | 0.0 | 0.19 +Modify | 2.0369 | 2.0369 | 2.0369 | 0.0 | 2.39 +Other | | 0.132 | | | 0.15 + +Nlocal: 148 ave 148 max 148 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4199 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 +Neighbor list builds = 100 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.5.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:01:25 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.4 new file mode 100644 index 0000000000..4701412063 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.4 @@ -0,0 +1,286 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 5 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.dsring +Reading data file ... + orthogonal box = (0 0 0) to (851 851 851) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 148 atoms + reading velocities ... + 148 velocities + scanning bonds ... + 1 = max bonds/atom + 148 ellipsoids + orthogonal box = (0 0 0) to (851 851 851) + 1 by 2 by 2 MPI processor grid + 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 = 0.015 seconds + +set atom * mass 315.8376 +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 * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, 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 48.03269686950012 (../comm.cpp:739) +0 ekin = 122.015812851425 | erot = 125.402528675609 | epot = -1325.18559882055 | etot = -1077.76725729351 +Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.668 | 7.742 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 278.46107 -1367.7166 42.531022 -1203.1698 -0.0059756093 6.1629505e+08 +1000 ekin = 122.370905858635 | erot = 126.447129514011 | epot = -1326.58529267981 | etot = -1077.76725730716 +2000 ekin = 122.691275133791 | erot = 127.497291822808 | epot = -1327.95582427469 | etot = -1077.76725731809 +3000 ekin = 122.920677842253 | erot = 128.459039892254 | epot = -1329.14697506148 | etot = -1077.76725732698 +4000 ekin = 123.015104309575 | erot = 129.250631266888 | epot = -1330.03299290867 | etot = -1077.7672573322 +5000 ekin = 122.957006098101 | erot = 129.822304188925 | epot = -1330.54656761964 | etot = -1077.76725733262 +6000 ekin = 122.758396503728 | erot = 130.158463496346 | epot = -1330.68411732949 | etot = -1077.76725732941 +7000 ekin = 122.444997038108 | erot = 130.272135143499 | epot = -1330.48438950495 | etot = -1077.76725732334 +8000 ekin = 122.055455926323 | erot = 130.202756105441 | epot = -1330.02546934809 | etot = -1077.76725731633 +9000 ekin = 121.639778047767 | erot = 130.001921534637 | epot = -1329.40895689073 | etot = -1077.76725730833 +10000 ekin = 121.255561480543 | erot = 129.724613334694 | epot = -1328.74743211587 | etot = -1077.76725730063 +11000 ekin = 120.959150047793 | erot = 129.417382591737 | epot = -1328.14378993382 | etot = -1077.76725729429 +12000 ekin = 120.804873255897 | erot = 129.110119861453 | epot = -1327.68225040707 | etot = -1077.76725728972 +13000 ekin = 120.846923120261 | erot = 128.8114527819 | epot = -1327.42563318933 | etot = -1077.76725728717 +14000 ekin = 121.124227416955 | erot = 128.51031885751 | epot = -1327.40180356072 | etot = -1077.76725728625 +15000 ekin = 121.666723735015 | erot = 128.179805529184 | epot = -1327.61378655278 | etot = -1077.76725728858 +16000 ekin = 122.48420413773 | erot = 127.771410123803 | epot = -1328.02287155596 | etot = -1077.76725729443 +17000 ekin = 123.554901437623 | erot = 127.223257664152 | epot = -1328.54541640317 | etot = -1077.76725730139 +18000 ekin = 124.838358543238 | erot = 126.479155255366 | epot = -1329.0847711071 | etot = -1077.7672573085 +19000 ekin = 126.271030938727 | erot = 125.497490625601 | epot = -1329.53577887969 | etot = -1077.76725731536 +20000 ekin = 127.785246119996 | erot = 124.269691231029 | epot = -1329.82219466646 | etot = -1077.76725731543 +21000 ekin = 129.341920134184 | erot = 122.835059904169 | epot = -1329.94423735083 | etot = -1077.76725731247 +22000 ekin = 130.91969100621 | erot = 121.2628767273 | epot = -1329.94982504098 | etot = -1077.76725730747 +23000 ekin = 132.506705548099 | erot = 119.637982005259 | epot = -1329.91194485557 | etot = -1077.76725730222 +24000 ekin = 134.092490326558 | erot = 118.039019184419 | epot = -1329.89876681119 | etot = -1077.76725730022 +25000 ekin = 135.660464836621 | erot = 116.515685186213 | epot = -1329.94340732286 | etot = -1077.76725730003 +26000 ekin = 137.186778726603 | erot = 115.085213344396 | epot = -1330.03924937554 | etot = -1077.76725730454 +27000 ekin = 138.631216641226 | erot = 113.733576310578 | epot = -1330.13205025948 | etot = -1077.76725730767 +28000 ekin = 139.956351860934 | erot = 112.450817889845 | epot = -1330.17442705975 | etot = -1077.76725730897 +29000 ekin = 141.132095730946 | erot = 111.248013058276 | epot = -1330.14736609673 | etot = -1077.76725730751 +30000 ekin = 142.135255524949 | erot = 110.165318126416 | epot = -1330.06783095566 | etot = -1077.76725730429 +31000 ekin = 142.945319498097 | erot = 109.269063455861 | epot = -1329.98164025322 | etot = -1077.76725729926 +32000 ekin = 143.550508334479 | erot = 108.64643534335 | epot = -1329.96420097205 | etot = -1077.76725729422 +33000 ekin = 143.941923793332 | erot = 108.385261854403 | epot = -1330.09444293819 | etot = -1077.76725729046 +34000 ekin = 144.112039801499 | erot = 108.556164698166 | epot = -1330.43546178798 | etot = -1077.76725728831 +35000 ekin = 144.054908300967 | erot = 109.203418763407 | epot = -1331.02558435228 | etot = -1077.76725728791 +36000 ekin = 143.757709793105 | erot = 110.342536293123 | epot = -1331.8675033756 | etot = -1077.76725728938 +37000 ekin = 143.224204313509 | erot = 111.950884348849 | epot = -1332.942345956 | etot = -1077.76725729364 +38000 ekin = 142.457513980675 | erot = 113.968727530033 | epot = -1334.19349881072 | etot = -1077.76725730001 +39000 ekin = 141.463565854944 | erot = 116.297237354849 | epot = -1335.52806051882 | etot = -1077.76725730903 +40000 ekin = 140.250124908963 | erot = 118.793122406281 | epot = -1336.81050463698 | etot = -1077.76725732174 +41000 ekin = 138.820773211815 | erot = 121.268568926305 | epot = -1337.85659947459 | etot = -1077.76725733647 +42000 ekin = 137.182796339923 | erot = 123.506485031839 | epot = -1338.45653872252 | etot = -1077.76725735076 +43000 ekin = 135.367500581475 | erot = 125.290331074407 | epot = -1338.42508901096 | etot = -1077.76725735507 +44000 ekin = 133.337269375166 | erot = 126.415468495773 | epot = -1337.51999529677 | etot = -1077.76725742583 +45000 ekin = 131.43904941389 | erot = 126.724836949369 | epot = -1335.93114371325 | etot = -1077.76725734999 +46000 ekin = 129.845441134593 | erot = 126.391857491264 | epot = -1334.00455608502 | etot = -1077.76725745916 +47000 ekin = 128.256459545521 | erot = 125.565939986761 | epot = -1331.58965689646 | etot = -1077.76725736417 +48000 ekin = 127.882214731216 | erot = 124.23425498392 | epot = -1329.88372728254 | etot = -1077.7672575674 +49000 ekin = 127.351717354214 | erot = 122.498251564087 | epot = -1327.61722629563 | etot = -1077.76725737733 +50000 ekin = 127.042187382636 | erot = 120.712825414824 | epot = -1325.52227015942 | etot = -1077.76725736196 +51000 ekin = 126.939090812203 | erot = 119.088171838501 | epot = -1323.7945200008 | etot = -1077.76725735009 +52000 ekin = 127.052758247806 | erot = 117.797033031227 | epot = -1322.61704861958 | etot = -1077.76725734055 +53000 ekin = 127.36733086557 | erot = 116.951027484844 | epot = -1322.08561579166 | etot = -1077.76725744124 +54000 ekin = 127.699598694242 | erot = 116.588954946942 | epot = -1322.05581098738 | etot = -1077.7672573462 +55000 ekin = 128.765472970119 | erot = 116.722527775956 | epot = -1323.25525818877 | etot = -1077.76725744269 +56000 ekin = 129.745971272485 | erot = 117.329047803041 | epot = -1324.84227644252 | etot = -1077.76725736699 +57000 ekin = 130.686799238902 | erot = 118.336149226803 | epot = -1326.79020584605 | etot = -1077.76725738035 +58000 ekin = 131.547485886178 | erot = 119.658488175863 | epot = -1328.97323145072 | etot = -1077.76725738868 +59000 ekin = 132.288746551752 | erot = 121.192124361476 | epot = -1331.24812831119 | etot = -1077.76725739797 +60000 ekin = 132.889658039566 | erot = 122.813399448204 | epot = -1333.47031489469 | etot = -1077.76725740692 +61000 ekin = 133.341476387201 | erot = 124.387402689369 | epot = -1335.49613649179 | etot = -1077.76725741522 +62000 ekin = 133.649114161516 | erot = 125.778714754983 | epot = -1337.19508633847 | etot = -1077.76725742197 +63000 ekin = 133.828198811913 | erot = 126.867080850083 | epot = -1338.46253708696 | etot = -1077.76725742496 +64000 ekin = 133.906684651817 | erot = 127.56304067291 | epot = -1339.23698275248 | etot = -1077.76725742776 +65000 ekin = 133.909388287628 | erot = 127.81028898223 | epot = -1339.48693469479 | etot = -1077.76725742493 +66000 ekin = 133.860810067346 | erot = 127.603400400042 | epot = -1339.23146788819 | etot = -1077.7672574208 +67000 ekin = 133.775485591319 | erot = 126.98991534858 | epot = -1338.53265835276 | etot = -1077.76725741286 +68000 ekin = 133.656407434473 | erot = 126.056031307511 | epot = -1337.479696151 | etot = -1077.76725740901 +69000 ekin = 133.498245523803 | erot = 124.901121868328 | epot = -1336.16662479388 | etot = -1077.76725740175 +70000 ekin = 133.293998426708 | erot = 123.635623442431 | epot = -1334.69687926337 | etot = -1077.76725739423 +71000 ekin = 133.029392386922 | erot = 122.36517136719 | epot = -1333.16182114486 | etot = -1077.76725739074 +72000 ekin = 132.685056689192 | erot = 121.171597639896 | epot = -1331.62391171537 | etot = -1077.76725738628 +73000 ekin = 132.251376493386 | erot = 120.116099015081 | epot = -1330.13473289197 | etot = -1077.76725738351 +74000 ekin = 131.726574812547 | erot = 119.247057316132 | epot = -1328.74088951045 | etot = -1077.76725738177 +75000 ekin = 131.110698166933 | erot = 118.598252474106 | epot = -1327.47620801944 | etot = -1077.7672573784 +76000 ekin = 130.422389067204 | erot = 118.195180955539 | epot = -1326.38482739773 | etot = -1077.76725737499 +77000 ekin = 129.697453900292 | erot = 118.054950856271 | epot = -1325.51966212761 | etot = -1077.76725737104 +78000 ekin = 128.983808987507 | erot = 118.18913802754 | epot = -1324.94020438318 | etot = -1077.76725736813 +79000 ekin = 128.33503884882 | erot = 118.595476281743 | epot = -1324.69777249594 | etot = -1077.76725736537 +80000 ekin = 127.800117751073 | erot = 119.266890643969 | epot = -1324.83426576002 | etot = -1077.76725736498 +81000 ekin = 127.407996010304 | erot = 120.178391162381 | epot = -1325.35364454144 | etot = -1077.76725736875 +82000 ekin = 127.161473447286 | erot = 121.280514709075 | epot = -1326.20924553085 | etot = -1077.76725737449 +83000 ekin = 127.045951849011 | erot = 122.504106964495 | epot = -1327.31731619533 | etot = -1077.76725738182 +84000 ekin = 127.034443068046 | erot = 123.770035256799 | epot = -1328.57173571383 | etot = -1077.76725738899 +85000 ekin = 127.100009803033 | erot = 125.002871400656 | epot = -1329.87013859939 | etot = -1077.7672573957 +86000 ekin = 127.209916231694 | erot = 126.12606340678 | epot = -1331.10323704296 | etot = -1077.76725740449 +87000 ekin = 127.339743108223 | erot = 127.079810479664 | epot = -1332.186810994 | etot = -1077.76725740611 +88000 ekin = 127.492851572892 | erot = 127.842496747418 | epot = -1333.1026057236 | etot = -1077.76725740329 +89000 ekin = 127.697668813166 | erot = 128.428193060097 | epot = -1333.89311927021 | etot = -1077.76725739695 +90000 ekin = 128.00236768284 | erot = 128.890624121688 | epot = -1334.66024919208 | etot = -1077.76725738755 +91000 ekin = 128.464258986691 | erot = 129.314890049742 | epot = -1335.54640641371 | etot = -1077.76725737728 +92000 ekin = 129.138404881414 | erot = 129.795965407411 | epot = -1336.70162765836 | etot = -1077.76725736954 +93000 ekin = 130.059880047962 | erot = 130.410441748414 | epot = -1338.23757916353 | etot = -1077.76725736715 +94000 ekin = 131.226522537251 | erot = 131.190635069444 | epot = -1340.18441497913 | etot = -1077.76725737244 +95000 ekin = 132.586213223046 | erot = 132.107679404094 | epot = -1342.46115001117 | etot = -1077.76725738403 +96000 ekin = 134.044080427153 | erot = 133.075735506146 | epot = -1344.88707333389 | etot = -1077.76725740059 +97000 ekin = 135.476028603552 | erot = 133.967715320788 | epot = -1347.21100134248 | etot = -1077.76725741814 +98000 ekin = 136.748227204441 | erot = 134.641388466873 | epot = -1349.15687309791 | etot = -1077.76725742659 +99000 ekin = 137.752624159367 | erot = 134.99210077777 | epot = -1350.51198237554 | etot = -1077.7672574384 +100000 ekin = 138.392477025646 | erot = 134.94460803451 | epot = -1351.10434250636 | etot = -1077.76725744621 + 100000 315.83543 -1390.6819 39.577599 -1212.7119 -0.012722464 6.1629505e+08 +Loop time of 30.2255 on 4 procs for 100000 steps with 148 atoms + +Performance: 4.877 ns/day, 4.921 hours/ns, 3308.461 timesteps/s, 489.652 katom-step/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 | 16.766 | 22.691 | 26.962 | 89.3 | 75.07 +Bond | 0.28821 | 0.30757 | 0.32075 | 2.3 | 1.02 +Neigh | 0.008451 | 0.008527 | 0.008607 | 0.1 | 0.03 +Comm | 2.0101 | 6.3007 | 12.277 | 170.6 | 20.85 +Output | 0.051655 | 0.054646 | 0.056776 | 0.9 | 0.18 +Modify | 0.53953 | 0.56983 | 0.63795 | 5.3 | 1.89 +Other | | 0.2934 | | | 0.97 + +Nlocal: 37 ave 38 max 36 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 111 ave 112 max 110 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 1049.75 ave 1288 max 753 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 +Neighbor list builds = 100 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.5.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:30 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/data.duplex1 new file mode 100644 index 0000000000..a368cef424 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -2.8740969069282687 -3.723118600434732 5.494693518792015 1 1 1.0016462505133576 0 0 0 +2 2 -2.7379071878387986 -6.079929519421481 10.066032484018534 1 1 1.0016462505133576 0 0 0 +3 3 -1.110437385073819 -7.791537941948432 13.848676172779387 1 1 1.0016462505133576 0 0 0 +4 4 1.4306089998272526 -8.354886654263622 17.79828313773629 1 1 1.0016462505133576 0 0 0 +5 1 3.9498326729322186 -6.646891787969407 20.657842369456382 1 1 1.0016462505133576 0 0 0 +6 4 -3.801540967989063 0.7719150486872158 21.01300417274477 2 1 1.0016462505133576 0 0 0 +7 1 -0.287657468030243 1.787063409177335 17.702181979507532 2 1 1.0016462505133576 0 0 0 +8 2 2.8086617684512323 1.5040732709582532 14.656350509768911 2 1 1.0016462505133576 0 0 0 +9 3 5.165059071666839 0.3988634556159852 10.50699529001116 2 1 1.0016462505133576 0 0 0 +10 4 6.817789789050184 -3.1038996716078557 8.419212766646357 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.0015993537866009029 -0.000680681865016988 -0.00014678467473993874 1.3034875452014287 -0.6725260292370423 1.5263182328899618 +2 0.0008422431968202534 -0.0002471920411024751 0.0007894382186365997 -0.32615096872390803 -0.0034351199136194157 -0.9136220137417161 +3 -0.0011446153381118452 0.00041850425643063176 -0.00045926941555484915 1.7184317758530245 2.6050996986101502 -0.47065934236730145 +4 -0.0011077496385743138 0.0002472924939324634 -0.00034633314311123244 -0.5778245520276679 1.752085001878762 -0.24048635097513535 +5 0.0004072478403200556 -0.0012804934445473403 0.0008610591638760516 0.23142339993018143 0.3972766524238825 1.363641236078021 +6 0.00017968178785700138 -0.00024308968845109275 0.00014280408309295725 0.1704955558294103 -1.3525913126172677 1.5501424653239764 +7 -4.108556803115003e-05 0.00023724044475488887 -0.00013843701960263193 0.7809156374181498 -2.1218743676572576 0.2975087875146955 +8 -0.00035835254321313353 0.0008579277312926632 0.0019500603503724006 -0.711656157643413 -2.0351916264105014 -0.7613827970610736 +9 -0.0008730894357027041 -0.00039026927657647716 0.0002796967510539106 -1.193834703375802 1.023301140813147 -1.8342354268493246 +10 0.0009421885758929626 -0.0005326396944231774 0.0006296458639527654 -0.24420734152643714 1.5633648178267814 0.6376075187926279 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 9.999999997766462 9.999999997766462 9.999999997766462 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/in.duplex1 new file mode 100644 index 0000000000..4936c7e9bd --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/in.duplex1 @@ -0,0 +1,73 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.1 new file mode 100644 index 0000000000..031081bbc4 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.1 @@ -0,0 +1,1186 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + 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 = 0.009 seconds + +set atom * mass 315.8376 +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 * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, 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 48.03269686950012 (../comm.cpp:739) +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.3220946463642 | etot = -49.9334369948331 +Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -79.708623 6.3865285 -66.715222 -0.044062421 39304000 +1000 ekin = 6.41530681673926 | erot = 17.3249659795569 | epot = -73.6737097924625 | etot = -49.9334369961663 +2000 ekin = 6.27960997228419 | erot = 17.8454841526973 | epot = -74.0585311228698 | etot = -49.9334369978883 +3000 ekin = 6.20339572000348 | erot = 18.3141946085155 | epot = -74.4510273282071 | etot = -49.9334369996881 +4000 ekin = 6.18541696870776 | erot = 18.7042662877837 | epot = -74.8231202577462 | etot = -49.9334370012548 +5000 ekin = 6.22079685461299 | erot = 18.9945001618931 | epot = -75.1487340188923 | etot = -49.9334370023862 +6000 ekin = 6.30238619195772 | erot = 19.1711640282348 | epot = -75.4069872232165 | etot = -49.933437003024 +7000 ekin = 6.42181744516985 | erot = 19.2282392613116 | epot = -75.5834937096768 | etot = -49.9334370031954 +8000 ekin = 6.5702083768984 | erot = 19.1666965396848 | epot = -75.670341919563 | etot = -49.9334370029798 +9000 ekin = 6.73869975295017 | erot = 18.9934225090914 | epot = -75.6655592644387 | etot = -49.9334370023971 +10000 ekin = 6.91896362918058 | erot = 18.720482841468 | epot = -75.5728834721419 | etot = -49.9334370014934 +11000 ekin = 7.10364142561688 | erot = 18.3641504994904 | epot = -75.4012289254607 | etot = -49.9334370003534 +12000 ekin = 7.28657388923056 | erot = 17.9433928027825 | epot = -75.1634036911466 | etot = -49.9334369991335 +13000 ekin = 7.46274124826267 | erot = 17.4778556704808 | epot = -74.8740339167287 | etot = -49.9334369979852 +14000 ekin = 7.62796631031633 | erot = 16.985794378233 | epot = -74.5471976856215 | etot = -49.9334369970722 +15000 ekin = 7.77853508999226 | erot = 16.4826987969597 | epot = -74.1946708831607 | etot = -49.9334369962087 +16000 ekin = 7.91091226447414 | erot = 15.9810202779915 | epot = -73.8253695379244 | etot = -49.9334369954588 +17000 ekin = 8.02167864528801 | erot = 15.4888629495771 | epot = -73.4439785905236 | etot = -49.9334369956585 +18000 ekin = 8.10771648329849 | erot = 15.0085330298885 | epot = -73.0496865092416 | etot = -49.9334369960546 +19000 ekin = 8.16663757201098 | erot = 14.5368419756962 | epot = -72.6369165441952 | etot = -49.933436996488 +20000 ekin = 8.19737361822045 | erot = 14.069473517068 | epot = -72.2002841320777 | etot = -49.9334369967892 +21000 ekin = 8.200840326377 | erot = 13.6028244433726 | epot = -71.7371017665554 | etot = -49.9334369968058 +22000 ekin = 8.18058151811635 | erot = 13.1355858369993 | epot = -71.2496043515412 | etot = -49.9334369964255 +23000 ekin = 8.14330066835266 | erot = 12.6698318997777 | epot = -70.7465695637165 | etot = -49.9334369955862 +24000 ekin = 8.09918346860519 | erot = 12.2114790537769 | epot = -70.2440995166709 | etot = -49.9334369942888 +25000 ekin = 8.06188796651942 | erot = 11.7700779899392 | epot = -69.7654029490659 | etot = -49.9334369926073 +26000 ekin = 8.04803038217859 | erot = 11.357977539424 | epot = -69.3394449122889 | etot = -49.9334369906863 +27000 ekin = 8.07613224077752 | erot = 10.9889629668064 | epot = -68.9985321963396 | etot = -49.9334369887557 +28000 ekin = 8.16468286004856 | erot = 10.6764628926903 | epot = -68.7745827398655 | etot = -49.9334369871266 +29000 ekin = 8.32943276357165 | erot = 10.4314466403616 | epot = -68.6943163900859 | etot = -49.9334369861526 +30000 ekin = 8.58019899558303 | erot = 10.260206659823 | epot = -68.7738426415863 | etot = -49.9334369861802 +31000 ekin = 8.91780959359565 | erot = 10.1623429442233 | epot = -69.0135895252605 | etot = -49.9334369874415 +32000 ekin = 9.33207993074479 | erot = 10.1294239012755 | epot = -69.3949408219811 | etot = -49.9334369899608 +33000 ekin = 9.80167373728905 | erot = 10.1460133617213 | epot = -69.8811240921766 | etot = -49.9334369931663 +34000 ekin = 10.296255703772 | erot = 10.1906808991803 | epot = -70.4203736002083 | etot = -49.933436997256 +35000 ekin = 10.7808236403015 | erot = 10.2363285925375 | epot = -70.950589233993 | etot = -49.9334370011539 +36000 ekin = 11.2209991001448 | erot = 10.2573020893315 | epot = -71.4117381937016 | etot = -49.9334370042253 +37000 ekin = 11.5878770725935 | erot = 10.233920295851 | epot = -71.7552343744929 | etot = -49.9334370060484 +38000 ekin = 11.8612836540756 | erot = 10.1555553859583 | epot = -71.9502760465432 | etot = -49.9334370065093 +39000 ekin = 12.0309099424617 | erot = 10.0214706213655 | epot = -71.985817569609 | etot = -49.9334370057818 +40000 ekin = 12.0955556066702 | erot = 9.83943808382945 | epot = -71.8684306947124 | etot = -49.9334370042128 +41000 ekin = 12.0612052446598 | erot = 9.62294084167585 | epot = -71.617583088525 | etot = -49.9334370021893 +42000 ekin = 11.9387239948167 | erot = 9.38805049860224 | epot = -71.2602114934562 | etot = -49.9334370000373 +43000 ekin = 11.7417170850644 | erot = 9.15084162780929 | epot = -70.8259957108611 | etot = -49.9334369979874 +44000 ekin = 11.4847881035009 | erot = 8.92568438359922 | epot = -70.3439094834557 | etot = -49.9334369963556 +45000 ekin = 11.1822274471315 | erot = 8.72337977254416 | epot = -69.8390442145234 | etot = -49.9334369948477 +46000 ekin = 10.8470862022847 | erot = 8.55290687697305 | epot = -69.3334300728894 | etot = -49.9334369936317 +47000 ekin = 10.4905994457614 | erot = 8.42173082249889 | epot = -68.8457672609551 | etot = -49.9334369926948 +48000 ekin = 10.1219833658041 | erot = 8.33574076580856 | epot = -68.3911611235985 | etot = -49.9334369919859 +49000 ekin = 9.74860996204229 | erot = 8.29978137994427 | epot = -67.9818283334164 | etot = -49.9334369914298 +50000 ekin = 9.37652878062106 | erot = 8.3181429829463 | epot = -67.6281087545116 | etot = -49.9334369909443 +51000 ekin = 9.01124628424547 | erot = 8.39494797706923 | epot = -67.3396312517619 | etot = -49.9334369904472 +52000 ekin = 8.65861585992268 | erot = 8.53436345461162 | epot = -67.1264163044102 | etot = -49.9334369898759 +53000 ekin = 8.32565221212492 | erot = 8.74055503681473 | epot = -66.9996442381288 | etot = -49.9334369891891 +54000 ekin = 8.02107164181931 | erot = 9.01735593163919 | epot = -66.9718645619368 | etot = -49.9334369884783 +55000 ekin = 7.75537320775564 | erot = 9.36712982138555 | epot = -67.0559400169756 | etot = -49.9334369878344 +56000 ekin = 7.54033857901023 | erot = 9.78947615586548 | epot = -67.263251722307 | etot = -49.9334369874313 +57000 ekin = 7.38797148977987 | erot = 10.2796726902731 | epot = -67.6010811675105 | etot = -49.9334369874576 +58000 ekin = 7.30907596761463 | erot = 10.8272746456741 | epot = -68.0697876013461 | etot = -49.9334369880574 +59000 ekin = 7.31183154532697 | erot = 11.4154638702662 | epot = -68.6607324048616 | etot = -49.9334369892684 +60000 ekin = 7.40073708729543 | erot = 12.0215350766978 | epot = -69.3557091550092 | etot = -49.933436991016 +61000 ekin = 7.57612697427838 | erot = 12.6184730514599 | epot = -70.1280370189361 | etot = -49.9334369931978 +62000 ekin = 7.83421085835969 | erot = 13.1768169062567 | epot = -70.9444647601164 | etot = -49.9334369955 +63000 ekin = 8.16736345530171 | erot = 13.6689818833254 | epot = -71.7697823361826 | etot = -49.9334369975555 +64000 ekin = 8.56437270810164 | erot = 14.0716865201635 | epot = -72.5694962279815 | etot = -49.9334369997164 +65000 ekin = 9.01149485546105 | erot = 14.3654371918515 | epot = -73.310369048807 | etot = -49.9334370014944 +66000 ekin = 9.49327902442042 | erot = 14.5383989864003 | epot = -73.9651150135785 | etot = -49.9334370027578 +67000 ekin = 9.99325449816094 | erot = 14.5878691516415 | epot = -74.5145606532497 | etot = -49.9334370034473 +68000 ekin = 10.4944771426633 | erot = 14.5206532270625 | epot = -74.9485673733188 | etot = -49.933437003593 +69000 ekin = 10.9798545698929 | erot = 14.3522752904606 | epot = -75.2655668636681 | etot = -49.9334370033147 +70000 ekin = 11.4322492583888 | erot = 14.1050236216679 | epot = -75.4707098828583 | etot = -49.9334370028015 +71000 ekin = 11.8344774050144 | erot = 13.8051158639603 | epot = -75.5730302711275 | etot = -49.9334370021529 +72000 ekin = 12.1694138303341 | erot = 13.4802146493531 | epot = -75.5830654819228 | etot = -49.9334370022356 +73000 ekin = 12.4176450109615 | erot = 13.1540122377618 | epot = -75.5050942510562 | etot = -49.9334370023328 +74000 ekin = 12.5615004066025 | erot = 12.844248053038 | epot = -75.3391854623092 | etot = -49.9334370026687 +75000 ekin = 12.5860719279485 | erot = 12.5626890441996 | epot = -75.0821979751944 | etot = -49.9334370030463 +76000 ekin = 12.4812201739639 | erot = 12.3157495780693 | epot = -74.7304067552152 | etot = -49.933437003182 +77000 ekin = 12.2439814422807 | erot = 12.1061362624702 | epot = -74.2835547075503 | etot = -49.9334370027995 +78000 ekin = 11.8805929734489 | erot = 11.9347890944435 | epot = -73.7488190696168 | etot = -49.9334370017243 +79000 ekin = 11.407513143564 | erot = 11.8023493789743 | epot = -73.1432995224891 | etot = -49.9334369999508 +80000 ekin = 10.8509854812392 | erot = 11.7096658028891 | epot = -72.4940882817776 | etot = -49.9334369976493 +81000 ekin = 10.2450327503611 | erot = 11.6573342346762 | epot = -71.8358039801528 | etot = -49.9334369951155 +82000 ekin = 9.62812700027476 | erot = 11.6446829926405 | epot = -71.2062469856182 | etot = -49.933436992703 +83000 ekin = 9.03903873930662 | erot = 11.6687532921685 | epot = -70.6412290222223 | etot = -49.9334369907472 +84000 ekin = 8.51249186343724 | erot = 11.7236867864198 | epot = -70.1696156393611 | etot = -49.9334369895041 +85000 ekin = 8.07528521987734 | erot = 11.8007513441408 | epot = -69.8094735531451 | etot = -49.933436989127 +86000 ekin = 7.74350481028741 | erot = 11.888905733036 | epot = -69.5658475329518 | etot = -49.9334369896284 +87000 ekin = 7.52120913163795 | erot = 11.9758324996818 | epot = -69.4304786226217 | etot = -49.9334369913019 +88000 ekin = 7.39850764773337 | erot = 12.0479648689118 | epot = -69.3799095098051 | etot = -49.93343699316 +89000 ekin = 7.35699193773618 | erot = 12.0941781544058 | epot = -69.3846070872457 | etot = -49.9334369951037 +90000 ekin = 7.37367999758399 | erot = 12.1080231759532 | epot = -69.4151401703038 | etot = -49.9334369967666 +91000 ekin = 7.42410695857772 | erot = 12.0887796846358 | epot = -69.4463236410925 | etot = -49.9334369978791 +92000 ekin = 7.48574151827147 | erot = 12.042064982234 | epot = -69.4612434988297 | etot = -49.9334369983243 +93000 ekin = 7.5403711898821 | erot = 11.9791807163969 | epot = -69.4529889044436 | etot = -49.9334369981646 +94000 ekin = 7.57533062469026 | erot = 11.9152823419623 | epot = -69.4240499641669 | etot = -49.9334369975144 +95000 ekin = 7.58377941253783 | erot = 11.8670735491572 | epot = -69.3842899582943 | etot = -49.9334369965993 +96000 ekin = 7.56434675210399 | erot = 11.8500107777802 | epot = -69.3477945255051 | etot = -49.9334369956209 +97000 ekin = 7.52038731169875 | erot = 11.8759317072189 | epot = -69.3297560136748 | etot = -49.9334369947572 +98000 ekin = 7.45894830728074 | erot = 11.9513447834672 | epot = -69.3437300849006 | etot = -49.9334369941527 +99000 ekin = 7.3894451101094 | erot = 12.0764734057244 | epot = -69.3993555097599 | etot = -49.9334369939261 +100000 ekin = 7.32205635827605 | erot = 12.2450152227774 | epot = -69.5005085752216 | etot = -49.9334369941681 +101000 ekin = 7.26597138620094 | erot = 12.4445407770089 | epot = -69.6439491581323 | etot = -49.9334369949225 +102000 ekin = 7.22778180819636 | erot = 12.6574945089323 | epot = -69.8187133132872 | etot = -49.9334369961585 +103000 ekin = 7.21040494123207 | erot = 12.8628067179971 | epot = -70.0066486569777 | etot = -49.9334369977485 +104000 ekin = 7.21287832486989 | erot = 13.0381084092498 | epot = -70.1844237335803 | etot = -49.9334369994605 +105000 ekin = 7.23115719659566 | erot = 13.1624311874587 | epot = -70.3270253850435 | etot = -49.9334370009891 +106000 ekin = 7.25975107867426 | erot = 13.2191029175833 | epot = -70.4122909982755 | etot = -49.9334370020179 +107000 ekin = 7.29377758656529 | erot = 13.1984000366873 | epot = -70.4256146255374 | etot = -49.9334370022848 +108000 ekin = 7.33090314151437 | erot = 13.0994774135712 | epot = -70.3638175567295 | etot = -49.933437001644 +109000 ekin = 7.37271454696904 | erot = 12.9312031783767 | epot = -70.2373547254362 | etot = -49.9334370000905 +110000 ekin = 7.42526209058348 | erot = 12.7117380447812 | epot = -70.0704371331194 | etot = -49.9334369977548 +111000 ekin = 7.49872514941575 | erot = 12.4669230054386 | epot = -69.8990851497371 | etot = -49.9334369948828 +112000 ekin = 7.60628796279973 | erot = 12.2276899311231 | epot = -69.7674148857286 | etot = -49.9334369918058 +113000 ekin = 7.76235901185271 | erot = 12.0267610902749 | epot = -69.7225570910432 | etot = -49.9334369889156 +114000 ekin = 7.98027485026653 | erot = 11.8949023522835 | epot = -69.8086141891872 | etot = -49.9334369866372 +115000 ekin = 8.27045851930279 | erot = 11.8569578160189 | epot = -70.0608533199909 | etot = -49.9334369846692 +116000 ekin = 8.64333470390531 | erot = 11.927372525046 | epot = -70.5041442140703 | etot = -49.933436985119 +117000 ekin = 9.09183845377715 | erot = 12.108244816281 | epot = -71.1335202571184 | etot = -49.9334369870603 +118000 ekin = 9.59711279490118 | erot = 12.3880852370698 | epot = -71.9186350224121 | etot = -49.9334369904412 +119000 ekin = 10.1316662415165 | erot = 12.7420777955395 | epot = -72.8071810320392 | etot = -49.9334369949833 +120000 ekin = 10.6612602592498 | erot = 13.1344486371313 | epot = -73.7291458965887 | etot = -49.9334370002077 +121000 ekin = 11.1480057224142 | erot = 13.5226300221742 | epot = -74.6040727500911 | etot = -49.9334370055027 +122000 ekin = 11.5541779480657 | erot = 13.8626563199417 | epot = -75.3502712782362 | etot = -49.9334370102287 +123000 ekin = 11.8461299089274 | erot = 14.1149357811302 | epot = -75.8945027038779 | etot = -49.9334370138204 +124000 ekin = 11.9977139994366 | erot = 14.2494171746183 | epot = -76.1805681899317 | etot = -49.9334370158768 +125000 ekin = 11.9927642881939 | erot = 14.2492577099009 | epot = -76.175459014312 | etot = -49.9334370162172 +126000 ekin = 11.8263836634494 | erot = 14.1123955938888 | epot = -75.8722162722326 | etot = -49.9334370148943 +127000 ekin = 11.5049845403692 | erot = 13.8508742683788 | epot = -75.2892958209089 | etot = -49.9334370121609 +128000 ekin = 11.0452237618988 | erot = 13.48823800404 | epot = -74.4668987743424 | etot = -49.9334370084036 +129000 ekin = 10.4721243932075 | erot = 13.0556836611653 | epot = -73.4612450584324 | etot = -49.9334370040595 +130000 ekin = 9.81675568764214 | erot = 12.5878092612813 | epot = -72.3380019484647 | etot = -49.9334369995413 +131000 ekin = 9.11382601710269 | erot = 12.1187210112526 | epot = -71.165984023543 | etot = -49.9334369951877 +132000 ekin = 8.3994419110073 | erot = 11.6790046180508 | epot = -70.011883520305 | etot = -49.9334369912469 +133000 ekin = 7.70914257803186 | erot = 11.2937451501986 | epot = -68.936324716116 | etot = -49.9334369878856 +134000 ekin = 7.0759988527824 | erot = 10.9811951880483 | epot = -67.9906310260634 | etot = -49.9334369852327 +135000 ekin = 6.52777388754256 | erot = 10.75096079726 | epot = -67.2121716681418 | etot = -49.9334369833392 +136000 ekin = 6.08771006340461 | erot = 10.6081410500038 | epot = -66.6292880956376 | etot = -49.9334369822292 +137000 ekin = 5.77298785581476 | erot = 10.552372604197 | epot = -66.2587974419407 | etot = -49.9334369819289 +138000 ekin = 5.59354954718462 | erot = 10.5779497433281 | epot = -66.1049362729332 | etot = -49.9334369824205 +139000 ekin = 5.55166881072913 | erot = 10.6745917743557 | epot = -66.1596975687036 | etot = -49.9334369836187 +140000 ekin = 5.64223691297485 | erot = 10.8284932797371 | epot = -66.4041671780735 | etot = -49.9334369853615 +141000 ekin = 5.85383891387405 | erot = 11.0237191850704 | epot = -66.8109950863643 | etot = -49.9334369874198 +142000 ekin = 6.17049552359047 | erot = 11.2439004345778 | epot = -67.3478329477023 | etot = -49.9334369895341 +143000 ekin = 6.57375238284704 | erot = 11.4740276162674 | epot = -67.9812169905818 | etot = -49.9334369914673 +144000 ekin = 7.04468895168924 | erot = 11.701994075136 | epot = -68.680120019886 | etot = -49.9334369930608 +145000 ekin = 7.56544773358585 | erot = 11.9199568354569 | epot = -69.4188415632307 | etot = -49.9334369941879 +146000 ekin = 8.1200495304631 | erot = 12.1239691631675 | epot = -70.1774556887215 | etot = -49.933436995091 +147000 ekin = 8.69445128023778 | erot = 12.3121155932595 | epot = -70.9400038693255 | etot = -49.9334369958282 +148000 ekin = 9.27603993874859 | erot = 12.4837480427639 | epot = -71.6932249780922 | etot = -49.9334369965798 +149000 ekin = 9.85285670508252 | erot = 12.6377352950257 | epot = -72.4240289976087 | etot = -49.9334369975005 +150000 ekin = 10.4128357127046 | erot = 12.7710161831569 | epot = -73.1172888945392 | etot = -49.9334369986777 +151000 ekin = 10.9432663251774 | erot = 12.8778265161479 | epot = -73.7545298414573 | etot = -49.933437000132 +152000 ekin = 11.4305853782861 | erot = 12.9496878240708 | epot = -74.3137102041522 | etot = -49.9334370017953 +153000 ekin = 11.8605190183234 | erot = 12.9761831588472 | epot = -74.7701391807206 | etot = -49.9334370035501 +154000 ekin = 12.2185434955891 | erot = 12.9462452354484 | epot = -75.0982257362823 | etot = -49.9334370052448 +155000 ekin = 12.4906128205059 | erot = 12.8496668717377 | epot = -75.2737166989594 | etot = -49.9334370067158 +156000 ekin = 12.6641064725816 | erot = 12.6785919431794 | epot = -75.2761354235628 | etot = -49.9334370078019 +157000 ekin = 12.7289594615905 | erot = 12.4288160114449 | epot = -75.0912124813834 | etot = -49.933437008348 +158000 ekin = 12.6789226204095 | erot = 12.1008375004914 | epot = -74.7131971291116 | etot = -49.9334370082108 +159000 ekin = 12.5128394530715 | erot = 11.7006734245223 | epot = -74.1469498848661 | etot = -49.9334370072723 +160000 ekin = 12.2357211071562 | erot = 11.2404384839248 | epot = -73.4095965965446 | etot = -49.9334370054637 +161000 ekin = 11.8593038686461 | erot = 10.7386616356059 | epot = -72.5314025070534 | etot = -49.9334370028014 +162000 ekin = 11.4017680282997 | erot = 10.2201339236183 | epot = -71.5553389513339 | etot = -49.9334369994158 +163000 ekin = 10.8864473298725 | erot = 9.71510625265767 | epot = -70.5349905780806 | etot = -49.9334369955505 +164000 ekin = 10.339639107013 | erot = 9.25770793160017 | epot = -69.5307840301537 | etot = -49.9334369915405 +165000 ekin = 9.78791680577074 | erot = 8.8835941059149 | epot = -68.60494789944 | etot = -49.9334369877544 +166000 ekin = 9.25550622083803 | erot = 8.62702487817795 | epot = -67.8159680835519 | etot = -49.9334369845359 +167000 ekin = 8.76224456450922 | erot = 8.51776140061236 | epot = -67.2134429472672 | etot = -49.9334369821456 +168000 ekin = 8.32243639262824 | erot = 8.57826893241441 | epot = -66.8341423057718 | etot = -49.9334369807292 +169000 ekin = 7.94465566391787 | erot = 8.82168625048319 | epot = -66.6997788947134 | etot = -49.9334369803124 +170000 ekin = 7.63232945982425 | erot = 9.25084013989436 | epot = -66.8166065805367 | etot = -49.9334369808181 +171000 ekin = 7.38529238380702 | erot = 9.85836147101373 | epot = -67.1770908361287 | etot = -49.9334369813079 +172000 ekin = 7.20610015415374 | erot = 10.627083624393 | epot = -67.766620762232 | etot = -49.9334369836853 +173000 ekin = 7.08749525316584 | erot = 11.5302525574929 | epot = -68.5511847971414 | etot = -49.9334369864827 +174000 ekin = 7.01847526595513 | erot = 12.5352232664751 | epot = -69.4871355219803 | etot = -49.93343698955 +175000 ekin = 6.9877080022007 | erot = 13.6056336792489 | epot = -70.526778674216 | etot = -49.9334369927664 +176000 ekin = 6.98383597858348 | erot = 14.7031290903658 | epot = -71.6204020649724 | etot = -49.9334369960231 +177000 ekin = 6.99559888535589 | erot = 15.7890361276343 | epot = -72.7180720121957 | etot = -49.9334369992054 +178000 ekin = 7.01192097921241 | erot = 16.8261106927661 | epot = -73.7714686741545 | etot = -49.933437002176 +179000 ekin = 7.02209184959173 | erot = 17.7804349003769 | epot = -74.7359637547449 | etot = -49.9334370047763 +180000 ekin = 7.01611155414299 | erot = 18.6234022668396 | epot = -75.572950827824 | etot = -49.9334370068414 +181000 ekin = 6.98519719010984 | erot = 19.333556749081 | epot = -76.2521909474248 | etot = -49.9334370082339 +182000 ekin = 6.92238544527395 | erot = 19.8970971418282 | epot = -76.7529195977555 | etot = -49.9334370106533 +183000 ekin = 6.8222759254291 | erot = 20.2982684170427 | epot = -77.0539813535497 | etot = -49.9334370110779 +184000 ekin = 6.68055376617427 | erot = 20.5336568135041 | epot = -77.1476475904154 | etot = -49.9334370107371 +185000 ekin = 6.49623294826009 | erot = 20.6104471437531 | epot = -77.0401171017118 | etot = -49.9334370096986 +186000 ekin = 6.27250921536155 | erot = 20.5422446873304 | epot = -76.7481909107548 | etot = -49.9334370080628 +187000 ekin = 6.01720154751464 | erot = 20.3471328407271 | epot = -76.2977713941871 | etot = -49.9334370059454 +188000 ekin = 5.74286684715253 | erot = 20.0458090594969 | epot = -75.7221129101206 | etot = -49.9334370034712 +189000 ekin = 5.46641873149874 | erot = 19.6593652976558 | epot = -75.0592210301649 | etot = -49.9334370010103 +190000 ekin = 5.20811212014894 | erot = 19.2080076862205 | epot = -74.3495568046836 | etot = -49.9334369983141 +191000 ekin = 4.98983337888069 | erot = 18.7117448291952 | epot = -73.6350152038308 | etot = -49.9334369957549 +192000 ekin = 4.83291851070295 | erot = 18.1889644778813 | epot = -72.9553199820979 | etot = -49.9334369935137 +193000 ekin = 4.75584764391605 | erot = 17.6560155879572 | epot = -72.3453002236067 | etot = -49.9334369917334 +194000 ekin = 4.77223428975476 | erot = 17.1270435377863 | epot = -71.8327148180403 | etot = -49.9334369904993 +195000 ekin = 4.88948018807988 | erot = 16.6140592370741 | epot = -71.4369764149749 | etot = -49.933436989821 +196000 ekin = 5.10830059790741 | erot = 16.127174742192 | epot = -71.1689123297485 | etot = -49.9334369896491 +197000 ekin = 5.42311350132857 | erot = 15.6748848012688 | epot = -71.0314352924944 | etot = -49.933436989897 +198000 ekin = 5.823101864179 | erot = 15.264261134288 | epot = -71.0207999889323 | etot = -49.9334369904653 +199000 ekin = 6.29365371082596 | erot = 14.9009682646058 | epot = -71.1280589666963 | etot = -49.9334369912645 +200000 ekin = 6.81787606879633 | erot = 14.5890840258131 | epot = -71.3403970868379 | etot = -49.9334369922284 +201000 ekin = 7.37794822150507 | erot = 14.330785798856 | epot = -71.6421710136752 | etot = -49.9334369933141 +202000 ekin = 7.95618720633075 | erot = 14.1260142258945 | epot = -72.0156384267148 | etot = -49.9334369944895 +203000 ekin = 8.53580140319485 | erot = 13.9722340620995 | epot = -72.4414724610252 | etot = -49.9334369957309 +204000 ekin = 9.10137690711189 | erot = 13.8643800543707 | epot = -72.8991939584906 | etot = -49.9334369970081 +205000 ekin = 9.63916729956463 | erot = 13.7950217250094 | epot = -73.3676260228628 | etot = -49.9334369982888 +206000 ekin = 10.1372494437201 | erot = 13.7547335571646 | epot = -73.8254200004191 | etot = -49.9334369995343 +207000 ekin = 10.5855843060113 | erot = 13.7326036344487 | epot = -74.2516249411772 | etot = -49.9334370007172 +208000 ekin = 10.9759973534346 | erot = 13.7167490933405 | epot = -74.6261834485714 | etot = -49.9334370017963 +209000 ekin = 11.3020857284075 | erot = 13.695034284837 | epot = -74.9305570159883 | etot = -49.9334370027438 +210000 ekin = 11.5590623102062 | erot = 13.6557304747736 | epot = -75.1482297885136 | etot = -49.9334370035338 +211000 ekin = 11.7435554570199 | erot = 13.5881804316498 | epot = -75.265172892812 | etot = -49.9334370041423 +212000 ekin = 11.8533937432468 | erot = 13.4834670393969 | epot = -75.2702977872005 | etot = -49.9334370045568 +213000 ekin = 11.887405437966 | erot = 13.3351971168151 | epot = -75.1560395594847 | etot = -49.9334370047037 +214000 ekin = 11.8452570406668 | erot = 13.1395898321962 | epot = -74.918283877557 | etot = -49.9334370046941 +215000 ekin = 11.7273549851562 | erot = 12.8956103790907 | epot = -74.5564023687286 | etot = -49.9334370044816 +216000 ekin = 11.5348514637304 | erot = 12.6051585142611 | epot = -74.073446982084 | etot = -49.9334370040925 +217000 ekin = 11.2698546386903 | erot = 12.2726360414478 | epot = -73.4759276836659 | etot = -49.9334370035278 +218000 ekin = 10.9360036470647 | erot = 11.9044881932643 | epot = -72.773928843055 | etot = -49.933437002726 +219000 ekin = 10.5395729894744 | erot = 11.509107893732 | epot = -71.9821178847383 | etot = -49.9334370015319 +220000 ekin = 10.0911390958416 | erot = 11.0974113407827 | epot = -71.12198743634 | etot = -49.9334369997158 +221000 ekin = 9.60752759203925 | erot = 10.6840231535665 | epot = -70.2249877426727 | etot = -49.9334369970669 +222000 ekin = 9.11332798616989 | erot = 10.2884385364029 | epot = -69.3352035161138 | etot = -49.933436993541 +223000 ekin = 8.64094443085901 | erot = 9.93507521512023 | epot = -68.5094566353819 | etot = -49.9334369894026 +224000 ekin = 8.22827965338114 | erot = 9.65121040808671 | epot = -67.8129270467276 | etot = -49.9334369852597 +225000 ekin = 7.91390905933865 | erot = 9.4625831391754 | epot = -67.3099291804781 | etot = -49.933436981964 +226000 ekin = 7.73074804872823 | erot = 9.38753011757196 | epot = -67.0517151464721 | etot = -49.9334369801719 +227000 ekin = 7.70009206552193 | erot = 9.43243479453588 | epot = -67.0659638403967 | etot = -49.9334369803389 +228000 ekin = 7.82788964264707 | erot = 9.58936456546829 | epot = -67.3506911902218 | etot = -49.9334369821065 +229000 ekin = 8.10285729533807 | erot = 9.8405603901581 | epot = -67.8768546713476 | etot = -49.9334369858514 +230000 ekin = 8.50059317628578 | erot = 10.1544474914862 | epot = -68.5884776580864 | etot = -49.9334369903144 +231000 ekin = 8.98918217097307 | erot = 10.493400619592 | epot = -69.4160197853243 | etot = -49.9334369947592 +232000 ekin = 9.53377851904017 | erot = 10.8217737549011 | epot = -70.2889892725772 | etot = -49.9334369986359 +233000 ekin = 10.1004633099863 | erot = 11.1105033366914 | epot = -71.1444036483326 | etot = -49.9334370016548 +234000 ekin = 10.658612255984 | erot = 11.3394799942009 | epot = -71.9315292539596 | etot = -49.9334370037748 +235000 ekin = 11.1819014328097 | erot = 11.497727774584 | epot = -72.6130662125069 | etot = -49.9334370051133 +236000 ekin = 11.6484473656525 | erot = 11.5820119850608 | epot = -73.1638963565643 | etot = -49.9334370058509 +237000 ekin = 12.0359802131749 | erot = 11.5953554338433 | epot = -73.5647726545056 | etot = -49.9334370074873 +238000 ekin = 12.321983609933 | erot = 11.5429422765501 | epot = -73.7983628944192 | etot = -49.9334370079361 +239000 ekin = 12.4929747866312 | erot = 11.4297860561661 | epot = -73.8561978508111 | etot = -49.9334370080138 +240000 ekin = 12.5412393847429 | erot = 11.2618516717113 | epot = -73.7365280640656 | etot = -49.9334370076113 +241000 ekin = 12.4660778052252 | erot = 11.0462123362422 | epot = -73.4457271480737 | etot = -49.9334370066063 +242000 ekin = 12.2750005609617 | erot = 10.7914527512415 | epot = -72.9998903170961 | etot = -49.9334370048929 +243000 ekin = 11.9845096947868 | erot = 10.5081603107686 | epot = -72.4261070080167 | etot = -49.9334370024614 +244000 ekin = 11.619935904703 | erot = 10.2090471828747 | epot = -71.7624200869649 | etot = -49.9334369993872 +245000 ekin = 11.2141782120078 | erot = 9.90860612972147 | epot = -71.0562213376396 | etot = -49.9334369959104 +246000 ekin = 10.804980066499 | erot = 9.62226262065129 | epot = -70.3606796795521 | etot = -49.9334369924019 +247000 ekin = 10.4306724668814 | erot = 9.36498469828495 | epot = -69.7290941544644 | etot = -49.9334369892981 +248000 ekin = 10.125200565836 | erot = 9.14967551152589 | epot = -69.2083130643903 | etot = -49.9334369870284 +249000 ekin = 9.91424863501087 | erot = 8.98570765839854 | epot = -68.8333932790368 | etot = -49.9334369856274 +250000 ekin = 9.81343088344703 | erot = 8.87752109616444 | epot = -68.6243889655634 | etot = -49.933436985952 +251000 ekin = 9.81990124694966 | erot = 8.82321712561382 | epot = -68.5765553598857 | etot = -49.9334369873223 +252000 ekin = 9.91845576760695 | erot = 8.81663197784401 | epot = -68.6685247348515 | etot = -49.9334369894006 +253000 ekin = 10.0857195322844 | erot = 8.84890482127693 | epot = -68.868061345352 | etot = -49.9334369917907 +254000 ekin = 10.2944154464787 | erot = 8.9101104579529 | epot = -69.1379628985692 | etot = -49.9334369941377 +255000 ekin = 10.5172797771479 | erot = 8.99090198885701 | epot = -69.4416187622177 | etot = -49.9334369962128 +256000 ekin = 10.7298060333095 | erot = 9.08318965779443 | epot = -69.7464326890098 | etot = -49.9334369979058 +257000 ekin = 10.9117548400263 | erot = 9.1804779576833 | epot = -70.025669796896 | etot = -49.9334369991865 +258000 ekin = 11.0477221380872 | erot = 9.27819694071016 | epot = -70.2593560788573 | etot = -49.93343700006 +259000 ekin = 11.1271588600366 | erot = 9.3738110386782 | epot = -70.4344068992479 | etot = -49.9334370005331 +260000 ekin = 11.1442779893458 | erot = 9.4669885218801 | epot = -70.5447035117415 | etot = -49.9334370005156 +261000 ekin = 11.0980856586657 | erot = 9.56016701500807 | epot = -70.5916896739926 | etot = -49.9334370003188 +262000 ekin = 10.9907927218987 | erot = 9.6547424746047 | epot = -70.5789721960225 | etot = -49.9334369995191 +263000 ekin = 10.829537817859 | erot = 9.75638049585076 | epot = -70.5193553118446 | etot = -49.9334369981348 +264000 ekin = 10.6274954670403 | erot = 9.87566396380612 | epot = -70.4365964270687 | etot = -49.9334369962223 +265000 ekin = 10.4029385010147 | erot = 10.0259787584343 | epot = -70.3623542534473 | etot = -49.9334369939982 +266000 ekin = 10.177674265685 | erot = 10.2209385120995 | epot = -70.332049769659 | etot = -49.9334369918746 +267000 ekin = 9.97447897986438 | erot = 10.4715477508096 | epot = -70.3794637208708 | etot = -49.9334369901968 +268000 ekin = 9.81397218089898 | erot = 10.783566213847 | epot = -70.5309753841286 | etot = -49.9334369893826 +269000 ekin = 9.71175762398395 | erot = 11.1545990385867 | epot = -70.7997936521916 | etot = -49.9334369896209 +270000 ekin = 9.67524675614636 | erot = 11.5728282294546 | epot = -71.1815119767635 | etot = -49.9334369911626 +271000 ekin = 9.70205034561283 | erot = 12.0171639615848 | epot = -71.6526513009489 | etot = -49.9334369937513 +272000 ekin = 9.78119590231133 | erot = 12.4591961343094 | epot = -72.1738290335957 | etot = -49.9334369969749 +273000 ekin = 9.89551530292975 | erot = 12.8671360105974 | epot = -72.6960883138096 | etot = -49.9334370002824 +274000 ekin = 10.0251036095154 | erot = 13.2107359457393 | epot = -73.1692765583682 | etot = -49.9334370031136 +275000 ekin = 10.1509497125671 | erot = 13.4661171078288 | epot = -73.5505038254265 | etot = -49.9334370050306 +276000 ekin = 10.2579077802687 | erot = 13.6195042883016 | epot = -73.8108490743552 | etot = -49.9334370057849 +277000 ekin = 10.3365003461945 | erot = 13.6692293787605 | epot = -73.9391667302955 | etot = -49.9334370053404 +278000 ekin = 10.3834483774443 | erot = 13.6258475790822 | epot = -73.9427329603463 | etot = -49.9334370038198 +279000 ekin = 10.4011507785854 | erot = 13.5106897711507 | epot = -73.8452775512667 | etot = -49.9334370015306 +280000 ekin = 10.3964398124889 | erot = 13.3527125117199 | epot = -73.6825893230131 | etot = -49.9334369988043 +281000 ekin = 10.3779527890289 | erot = 13.1828376404639 | epot = -73.4942274264354 | etot = -49.9334369969425 +282000 ekin = 10.353053740349 | erot = 13.0291459793179 | epot = -73.3156367147798 | etot = -49.933436995113 +283000 ekin = 10.3270589211616 | erot = 12.9150697625823 | epot = -73.1755656779524 | etot = -49.9334369942086 +284000 ekin = 10.3012154521609 | erot = 12.8544062464692 | epot = -73.0890586931095 | etot = -49.9334369944795 +285000 ekin = 10.2715544103098 | erot = 12.8490241982299 | epot = -73.0540156044443 | etot = -49.9334369959046 +286000 ekin = 10.2290782152144 | erot = 12.8892797632598 | epot = -73.0517949765399 | etot = -49.9334369980656 +287000 ekin = 10.1619978630747 | erot = 12.9580079590597 | epot = -73.0534428222849 | etot = -49.9334370001504 +288000 ekin = 10.0601300944718 | erot = 13.0376429488846 | epot = -73.0312100445667 | etot = -49.9334370012103 +289000 ekin = 9.9202215965333 | erot = 13.1179600214046 | epot = -72.9716186185634 | etot = -49.9334370006255 +290000 ekin = 9.74965131749658 | erot = 13.2006151946271 | epot = -72.88370351062 | etot = -49.9334369984963 +291000 ekin = 9.56608911179359 | erot = 13.2978259857956 | epot = -72.7973520932151 | etot = -49.9334369956259 +292000 ekin = 9.39289303103483 | erot = 13.4260428295556 | epot = -72.7523728535721 | etot = -49.9334369929817 +293000 ekin = 9.25289876825675 | erot = 13.5983001411125 | epot = -72.7846359009115 | etot = -49.9334369915422 +294000 ekin = 9.16176985520236 | erot = 13.8176522641868 | epot = -72.9128591109228 | etot = -49.9334369915336 +295000 ekin = 9.12570783653474 | erot = 14.0757418165381 | epot = -73.1348866458706 | etot = -49.9334369927977 +296000 ekin = 9.14197328684946 | erot = 14.3545965147092 | epot = -73.4300067964787 | etot = -49.93343699492 +297000 ekin = 9.20093046429169 | erot = 14.6305016956108 | epot = -73.7648691574402 | etot = -49.9334369975377 +298000 ekin = 9.28824464342762 | erot = 14.876884200274 | epot = -74.0985658445748 | etot = -49.9334370008732 +299000 ekin = 9.38785334981351 | erot = 15.06438864853 | epot = -74.3856790018754 | etot = -49.9334370035319 +300000 ekin = 9.48165911896817 | erot = 15.1708080545938 | epot = -74.5859041795344 | etot = -49.9334370059724 +301000 ekin = 9.55009456870998 | erot = 15.1800632839154 | epot = -74.6635948608319 | etot = -49.9334370082066 +302000 ekin = 9.57201526805398 | erot = 15.0823927221944 | epot = -74.5878450007561 | etot = -49.9334370105077 +303000 ekin = 9.52471361885221 | erot = 14.8708920500091 | epot = -74.3290426817247 | etot = -49.9334370128634 +304000 ekin = 9.3848129445937 | erot = 14.5406211738014 | epot = -73.8588711334674 | etot = -49.9334370150724 +305000 ekin = 9.13228587662142 | erot = 14.0911381302414 | epot = -73.1568610219493 | etot = -49.9334370150865 +306000 ekin = 8.75533716881437 | erot = 13.5286285172573 | epot = -72.2174027016023 | etot = -49.9334370155306 +307000 ekin = 8.24994820430533 | erot = 12.8613386577027 | epot = -71.0447238754311 | etot = -49.933437013423 +308000 ekin = 7.64566207604119 | erot = 12.1187367066719 | epot = -69.6978357833361 | etot = -49.9334370006229 +309000 ekin = 6.2156324931436 | erot = 10.8308134934805 | epot = -66.9798826118175 | etot = -49.9334366251935 +310000 ekin = 6.98208788798062 | erot = 9.38517955465197 | epot = -66.3007041395672 | etot = -49.9334366969346 +311000 ekin = 8.46519197710877 | erot = 8.64607863222307 | epot = -67.0447073767795 | etot = -49.9334367674477 +312000 ekin = 8.66431616582106 | erot = 8.18423138032177 | epot = -66.7819843262754 | etot = -49.9334367801326 +313000 ekin = 8.81657453316169 | erot = 7.84806509572883 | epot = -66.5980764070179 | etot = -49.9334367781274 +314000 ekin = 8.92571410839843 | erot = 7.64505956838057 | epot = -66.5042104526831 | etot = -49.9334367759041 +315000 ekin = 9.01908200767406 | erot = 7.5768080611827 | epot = -66.5293268431115 | etot = -49.9334367742548 +316000 ekin = 9.12426361176407 | erot = 7.636994446041 | epot = -66.6946948314336 | etot = -49.9334367736285 +317000 ekin = 9.26338621518957 | erot = 7.81017000722538 | epot = -67.0069929987641 | etot = -49.9334367763492 +318000 ekin = 9.44365313231158 | erot = 8.06449733144152 | epot = -67.4415872427621 | etot = -49.933436779009 +319000 ekin = 9.65799853893101 | erot = 8.35781040128967 | epot = -67.9492457228302 | etot = -49.9334367826095 +320000 ekin = 9.89196359099104 | erot = 8.64893573871685 | epot = -68.4743361164125 | etot = -49.9334367867046 +321000 ekin = 10.1233187755671 | erot = 8.89745069024987 | epot = -68.9542062564504 | etot = -49.9334367906335 +322000 ekin = 10.3265544624694 | erot = 9.06891954454781 | epot = -69.3289108006577 | etot = -49.9334367936406 +323000 ekin = 10.4783638188737 | erot = 9.14041960358909 | epot = -69.5522202175213 | etot = -49.9334367950585 +324000 ekin = 10.5626654861856 | erot = 9.10522153543596 | epot = -69.601323816133 | etot = -49.9334367945114 +325000 ekin = 10.5736671949011 | erot = 8.97511339417776 | epot = -69.4822173812585 | etot = -49.9334367921796 +326000 ekin = 10.5161587200511 | erot = 8.77895419858394 | epot = -69.2285497068497 | etot = -49.9334367882147 +327000 ekin = 10.4032259690655 | erot = 8.56034165158809 | epot = -68.8970044041409 | etot = -49.9334367834874 +328000 ekin = 10.2524292214703 | erot = 8.37036212265312 | epot = -68.5562281228988 | etot = -49.9334367787753 +329000 ekin = 10.0824546438466 | erot = 8.25940958185304 | epot = -68.2753010004092 | etot = -49.9334367747096 +330000 ekin = 9.90858228192529 | erot = 8.27090994172877 | epot = -68.1129289954878 | etot = -49.9334367718337 +331000 ekin = 9.74053523959285 | erot = 8.43704440644498 | epot = -68.111016416305 | etot = -49.9334367702672 +332000 ekin = 9.5832675956993 | erot = 8.77502618163514 | epot = -68.2917305473884 | etot = -49.933436770054 +333000 ekin = 9.43734454313999 | erot = 9.28570909296637 | epot = -68.6564904072819 | etot = -49.9334367711755 +334000 ekin = 9.30005714166466 | erot = 9.95274790624692 | epot = -69.1862418212745 | etot = -49.9334367733629 +335000 ekin = 9.16539195140551 | erot = 10.7463546200975 | epot = -69.8451833478333 | etot = -49.9334367763303 +336000 ekin = 9.02588570624398 | erot = 11.6261652905678 | epot = -70.5854877765507 | etot = -49.9334367797389 +337000 ekin = 8.87412067608633 | erot = 12.5449700956801 | epot = -71.352527555002 | etot = -49.9334367832356 +338000 ekin = 8.70391892935481 | erot = 13.4530941766686 | epot = -72.0904498925114 | etot = -49.933436786488 +339000 ekin = 8.51126560344778 | erot = 14.3027075314279 | epot = -72.7474099241017 | etot = -49.933436789226 +340000 ekin = 8.29488691398144 | erot = 15.0515581550066 | epot = -73.279881860252 | etot = -49.9334367912639 +341000 ekin = 8.05646205380861 | erot = 15.6657657386799 | epot = -73.6556645849945 | etot = -49.9334367925061 +342000 ekin = 7.80050981598768 | erot = 16.1215554932821 | epot = -73.8555021022001 | etot = -49.9334367929303 +343000 ekin = 7.53404165582677 | erot = 16.4060559812044 | epot = -73.8735344295911 | etot = -49.9334367925598 +344000 ekin = 7.26609676908326 | erot = 16.5174328472112 | epot = -73.716966407732 | etot = -49.9334367914375 +345000 ekin = 7.00725922449378 | erot = 16.4646262362322 | epot = -73.4053222503422 | etot = -49.9334367896163 +346000 ekin = 6.76919816417592 | erot = 16.2668142751609 | epot = -72.9694492265047 | etot = -49.9334367871679 +347000 ekin = 6.56418602316429 | erot = 15.9525180661041 | epot = -72.4501408734789 | etot = -49.9334367842106 +348000 ekin = 6.40447863711508 | erot = 15.5581119659908 | epot = -71.8960273840418 | etot = -49.9334367809359 +349000 ekin = 6.30143449814258 | erot = 15.1255022274318 | epot = -71.3603735031937 | etot = -49.9334367776193 +350000 ekin = 6.26433457359998 | erot = 14.6988992514292 | epot = -70.8966705996324 | etot = -49.9334367746033 +351000 ekin = 6.29901365146538 | erot = 14.3208623426265 | epot = -70.5533127663415 | etot = -49.9334367722497 +352000 ekin = 6.40655985354301 | erot = 14.0280287207505 | epot = -70.3680253451799 | etot = -49.9334367708864 +353000 ekin = 6.58240652259401 | erot = 13.8470668708989 | epot = -70.3629101642376 | etot = -49.9334367707447 +354000 ekin = 6.81609810135423 | erot = 13.7914168213438 | epot = -70.5409516946199 | etot = -49.9334367719218 +355000 ekin = 7.09188628775341 | erot = 13.8593469648778 | epot = -70.8846700269776 | etot = -49.9334367743463 +356000 ekin = 7.39015539571547 | erot = 14.033790526784 | epot = -71.3573827002662 | etot = -49.9334367777667 +357000 ekin = 7.68951512332416 | erot = 14.2842611187699 | epot = -71.9072130238669 | etot = -49.9334367817729 +358000 ekin = 7.96924870687132 | erot = 14.5707976474229 | epot = -72.4734831401511 | etot = -49.9334367858569 +359000 ekin = 8.21171431832055 | erot = 14.8493901180684 | epot = -72.9945412258931 | etot = -49.9334367895041 +360000 ekin = 8.40434316521794 | erot = 15.0779079482545 | epot = -73.4156879057477 | etot = -49.9334367922752 +361000 ekin = 8.54093730786224 | erot = 15.223459117279 | epot = -73.6978332181802 | etot = -49.9334367930389 +362000 ekin = 8.62176162458319 | erot = 15.2683190552292 | epot = -73.8235174732548 | etot = -49.9334367934425 +363000 ekin = 8.65376226171469 | erot = 15.2009231864222 | epot = -73.7881222408683 | etot = -49.9334367927313 +364000 ekin = 8.65006194495836 | erot = 15.0202219537552 | epot = -73.6037206897987 | etot = -49.9334367910852 +365000 ekin = 8.62864344793139 | erot = 14.7344841776847 | epot = -73.2965644144207 | etot = -49.9334367888046 +366000 ekin = 8.6102681648128 | erot = 14.358711776373 | epot = -72.9024167274443 | etot = -49.9334367862585 +367000 ekin = 8.61582393192208 | erot = 13.9116488824808 | epot = -72.4609095982182 | etot = -49.9334367838153 +368000 ekin = 8.66349013751643 | erot = 13.4130591643207 | epot = -72.0099860836059 | etot = -49.9334367817688 +369000 ekin = 8.76619052284205 | erot = 12.8818627722083 | epot = -71.5814900753351 | etot = -49.9334367802848 +370000 ekin = 8.9297841248867 | erot = 12.335453757501 | epot = -71.1986746617711 | etot = -49.9334367793833 +371000 ekin = 9.15232413557797 | erot = 11.7901096915281 | epot = -70.8758706060768 | etot = -49.9334367789707 +372000 ekin = 9.42449522042301 | erot = 11.2619930178438 | epot = -70.619925017159 | etot = -49.9334367788923 +373000 ekin = 9.73107815945971 | erot = 10.7680247395864 | epot = -70.4325396780453 | etot = -49.9334367789992 +374000 ekin = 10.0531002399327 | erot = 10.3260325847661 | epot = -70.31256960388 | etot = -49.9334367791812 +375000 ekin = 10.3702930598053 | erot = 9.95400537168857 | epot = -70.2577352108591 | etot = -49.9334367793653 +376000 ekin = 10.6635382209248 | erot = 9.66873204743242 | epot = -70.2657070478751 | etot = -49.9334367795179 +377000 ekin = 10.9144304196578 | erot = 9.48336618941097 | epot = -70.3312333902978 | etot = -49.933436781229 +378000 ekin = 11.1033255489941 | erot = 9.40465442429995 | epot = -70.4414167547152 | etot = -49.9334367814212 +379000 ekin = 11.2228479612869 | erot = 9.43497166219466 | epot = -70.5912564051334 | etot = -49.9334367816518 +380000 ekin = 11.2715765588452 | erot = 9.57046136396965 | epot = -70.775474704902 | etot = -49.9334367820871 +381000 ekin = 11.2520704290781 | erot = 9.80028776495387 | epot = -70.9857949768612 | etot = -49.9334367828293 +382000 ekin = 11.1693057444479 | erot = 10.1070539322048 | epot = -71.2097964605076 | etot = -49.9334367838549 +383000 ekin = 11.0296540359228 | erot = 10.4684110619645 | epot = -71.4315018829166 | etot = -49.9334367850292 +384000 ekin = 10.8406006584011 | erot = 10.8594456848222 | epot = -71.6334831293848 | etot = -49.9334367861616 +385000 ekin = 10.6110745203043 | erot = 11.2550567348661 | epot = -71.7995680421826 | etot = -49.9334367870122 +386000 ekin = 10.3514833909804 | erot = 11.6320380412179 | epot = -71.9169582201447 | etot = -49.9334367879464 +387000 ekin = 10.0722200977276 | erot = 11.9687897481463 | epot = -71.9744466347428 | etot = -49.933436788869 +388000 ekin = 9.78227942381133 | erot = 12.2453759804225 | epot = -71.961092194011 | etot = -49.9334367897772 +389000 ekin = 9.48904126172454 | erot = 12.4455699112058 | epot = -71.8680479631065 | etot = -49.9334367901762 +390000 ekin = 9.1988011058867 | erot = 12.5588554599197 | epot = -71.69109335618 | etot = -49.9334367903736 +391000 ekin = 8.91824243206977 | erot = 12.5805139316136 | epot = -71.4321931531813 | etot = -49.9334367894979 +392000 ekin = 8.6575772689696 | erot = 12.5171399947339 | epot = -71.1081540510193 | etot = -49.9334367873158 +393000 ekin = 8.43231332351752 | erot = 12.3882397426851 | epot = -70.7539898501723 | etot = -49.9334367839697 +394000 ekin = 8.26247251141758 | erot = 12.2242334615178 | epot = -70.4201427530229 | etot = -49.9334367800876 +395000 ekin = 8.16904684405228 | erot = 12.0605939409215 | epot = -70.1630775616218 | etot = -49.9334367766481 +396000 ekin = 8.16818394388909 | erot = 11.9294338996869 | epot = -70.031054618239 | etot = -49.933436774663 +397000 ekin = 8.26509438251318 | erot = 11.8511087055234 | epot = -70.0496398628365 | etot = -49.9334367747999 +398000 ekin = 8.4501402415728 | erot = 11.8286142934125 | epot = -70.2121913121361 | etot = -49.9334367771509 +399000 ekin = 8.6987524085071 | erot = 11.846535735853 | epot = -70.4787249255838 | etot = -49.9334367812237 +400000 ekin = 8.97515584924223 | erot = 11.8745399217494 | epot = -70.7831325571628 | etot = -49.9334367861712 +401000 ekin = 9.23841273736301 | erot = 11.8739232099274 | epot = -71.0457727383469 | etot = -49.9334367910566 +402000 ekin = 9.44890872719654 | erot = 11.8053354457279 | epot = -71.1876809679463 | etot = -49.9334367950219 +403000 ekin = 9.57405438450813 | erot = 11.6363946720643 | epot = -71.1438858539035 | etot = -49.9334367973311 +404000 ekin = 9.59280070366271 | erot = 11.348515161749 | epot = -70.8747526628665 | etot = -49.9334367974547 +405000 ekin = 9.49859029588226 | erot = 10.9420390046576 | epot = -70.3740660957269 | etot = -49.9334367951871 +406000 ekin = 9.30027519156631 | erot = 10.4381532175857 | epot = -69.6718651999802 | etot = -49.9334367908282 +407000 ekin = 9.02027468745294 | erot = 9.87620869145151 | epot = -68.829920164067 | etot = -49.9334367851625 +408000 ekin = 8.69009310249533 | erot = 9.30670442543022 | epot = -67.9302343071319 | etot = -49.9334367792063 +409000 ekin = 8.34449651482889 | erot = 8.78220945751285 | epot = -67.0601427462141 | etot = -49.9334367738723 +410000 ekin = 8.01620286719442 | erot = 8.34920326966272 | epot = -66.2988429065481 | etot = -49.9334367696909 +411000 ekin = 7.53291151045996 | erot = 8.08116831510292 | epot = -65.5475166514788 | etot = -49.9334368259159 +412000 ekin = 6.47552839017785 | erot = 8.45821289457424 | epot = -64.8671779820466 | etot = -49.9334366972945 +413000 ekin = 6.24399442167419 | erot = 8.99561848801201 | epot = -65.1730495934361 | etot = -49.9334366837499 +414000 ekin = 6.18550934222112 | erot = 9.11685651465889 | epot = -65.2358025415366 | etot = -49.9334366846566 +415000 ekin = 6.1970619114856 | erot = 9.37263397423855 | epot = -65.5031325721667 | etot = -49.9334366864426 +416000 ekin = 6.27056156934871 | erot = 9.74301767920604 | epot = -65.9470159374523 | etot = -49.9334366888976 +417000 ekin = 6.39375612507792 | erot = 10.2017877091225 | epot = -66.5289805260413 | etot = -49.9334366918408 +418000 ekin = 6.55151386108778 | erot = 10.718082412043 | epot = -67.2030329682449 | etot = -49.9334366951141 +419000 ekin = 6.72687533385979 | erot = 11.2579372105315 | epot = -67.918249242961 | etot = -49.9334366985696 +420000 ekin = 6.90190857992248 | erot = 11.7859069157866 | epot = -68.6212521977214 | etot = -49.9334367020123 +421000 ekin = 7.05869608070453 | erot = 12.2671743403912 | epot = -69.2593071262431 | etot = -49.9334367051474 +422000 ekin = 7.18084994342412 | erot = 12.6704427611134 | epot = -69.7847294121138 | etot = -49.9334367075762 +423000 ekin = 7.25563872116252 | erot = 12.9714590209572 | epot = -70.1605344510282 | etot = -49.9334367089085 +424000 ekin = 7.27613764929304 | erot = 13.1562785232249 | epot = -70.3658528814317 | etot = -49.9334367089138 +425000 ekin = 7.24240438622737 | erot = 13.2229033437658 | epot = -70.3987444377231 | etot = -49.93343670773 +426000 ekin = 7.16102366031047 | erot = 13.1802284318522 | epot = -70.274688797831 | etot = -49.9334367056683 +427000 ekin = 7.04323569563786 | erot = 13.0453653110875 | epot = -70.0220377098918 | etot = -49.9334367031664 +428000 ekin = 6.90252931709374 | erot = 12.8399447979979 | epot = -69.6759108156912 | etot = -49.9334367005996 +429000 ekin = 6.75380655237967 | erot = 12.5877583897435 | epot = -69.2750016367889 | etot = -49.9334366946657 +430000 ekin = 6.63643931616211 | erot = 12.3309009158442 | epot = -68.9007769264406 | etot = -49.9334366944343 +431000 ekin = 6.56250777539762 | erot = 12.0862249118176 | epot = -68.5821693817337 | etot = -49.9334366945185 +432000 ekin = 6.5277574398518 | erot = 11.8551418290415 | epot = -68.3163359638447 | etot = -49.9334366949515 +433000 ekin = 6.52644586082078 | erot = 11.6363446464993 | epot = -68.0962272029283 | etot = -49.9334366956083 +434000 ekin = 6.54730069025438 | erot = 11.4229959688113 | epot = -67.9037333576921 | etot = -49.9334366986264 +435000 ekin = 6.57899083359961 | erot = 11.2084874067099 | epot = -67.7209149390926 | etot = -49.9334366987831 +436000 ekin = 6.61931202197556 | erot = 10.9928671140558 | epot = -67.5456158350846 | etot = -49.9334366990532 +437000 ekin = 6.66568526291941 | erot = 10.775445555649 | epot = -67.3745675179758 | etot = -49.9334366994074 +438000 ekin = 6.71519766409353 | erot = 10.5550626355899 | epot = -67.2036969994775 | etot = -49.9334366997941 +439000 ekin = 6.76486690072993 | erot = 10.3306264414445 | epot = -67.0289300423136 | etot = -49.9334367001391 +440000 ekin = 6.81204485682425 | erot = 10.1018252021667 | epot = -66.8473067593426 | etot = -49.9334367003517 +441000 ekin = 6.8549402585791 | erot = 9.86991417524556 | epot = -66.6582911341317 | etot = -49.9334367003071 +442000 ekin = 6.89316565875409 | erot = 9.63860472644123 | epot = -66.4652070851976 | etot = -49.9334367000023 +443000 ekin = 6.92830085529117 | erot = 9.41426089210217 | epot = -66.2759984467657 | etot = -49.9334366993723 +444000 ekin = 6.96427254047519 | erot = 9.20573448271171 | epot = -66.1034437216294 | etot = -49.9334366984425 +445000 ekin = 7.00734929586298 | erot = 9.02391831398023 | epot = -65.9647043071521 | etot = -49.9334366973089 +446000 ekin = 7.06567994298367 | erot = 8.88054940607855 | epot = -65.8796660452047 | etot = -49.9334366961425 +447000 ekin = 7.1482693853796 | erot = 8.78650081534135 | epot = -65.868206895892 | etot = -49.933436695171 +448000 ekin = 7.26342746668263 | erot = 8.74982299478608 | epot = -65.9466871561162 | etot = -49.9334366946475 +449000 ekin = 7.41688893788363 | erot = 8.77375650823683 | epot = -66.1240821409159 | etot = -49.9334366947954 +450000 ekin = 7.60996195055461 | erot = 8.85525305879979 | epot = -66.3986517051257 | etot = -49.9334366957713 +451000 ekin = 7.83859627200689 | erot = 8.98479300395988 | epot = -66.7568259731909 | etot = -49.9334366972242 +452000 ekin = 8.0953465489177 | erot = 9.14858392352467 | epot = -67.1773671722438 | etot = -49.9334366998015 +453000 ekin = 8.36501912235157 | erot = 9.32480175710959 | epot = -67.6232575823023 | etot = -49.9334367028412 +454000 ekin = 8.62787482253606 | erot = 9.48861390841596 | epot = -68.0499254368547 | etot = -49.9334367059027 +455000 ekin = 8.86318683153801 | erot = 9.61656796363323 | epot = -68.4131915036411 | etot = -49.9334367084699 +456000 ekin = 9.05301422109849 | erot = 9.6906953996789 | epot = -68.677146330813 | etot = -49.9334367100356 +457000 ekin = 9.18315881760864 | erot = 9.70061032941657 | epot = -68.8172058578391 | etot = -49.9334367108139 +458000 ekin = 9.2473908388488 | erot = 9.64764046615366 | epot = -68.8284680142724 | etot = -49.9334367092699 +459000 ekin = 9.25548953030117 | erot = 9.54869554441728 | epot = -68.7376217810851 | etot = -49.9334367063667 +460000 ekin = 9.22729166752555 | erot = 9.43094677910707 | epot = -68.5916751492618 | etot = -49.9334367026292 +461000 ekin = 9.18866313207529 | erot = 9.32746380432218 | epot = -68.4495636352403 | etot = -49.9334366988429 +462000 ekin = 9.16559319440608 | erot = 9.27112965794425 | epot = -68.3701595482546 | etot = -49.9334366959043 +463000 ekin = 9.17773873091335 | erot = 9.28803491834508 | epot = -68.3992103437155 | etot = -49.9334366944571 +464000 ekin = 9.2334219753185 | erot = 9.39218062503575 | epot = -68.5590392952285 | etot = -49.9334366948742 +465000 ekin = 9.32780582036065 | erot = 9.58246294342806 | epot = -68.8437054607551 | etot = -49.9334366969664 +466000 ekin = 9.44464021675435 | erot = 9.84368987463132 | epot = -69.2217667915085 | etot = -49.9334367001228 +467000 ekin = 9.56120377684457 | erot = 10.1507714878392 | epot = -69.6454119681725 | etot = -49.9334367034887 +468000 ekin = 9.65468489576676 | erot = 10.4750886621804 | epot = -70.0632102642043 | etot = -49.9334367062572 +469000 ekin = 9.70785696604834 | erot = 10.7910978191503 | epot = -70.4323914930665 | etot = -49.9334367078679 +470000 ekin = 9.71262212180167 | erot = 11.0813447197958 | epot = -70.7274035497418 | etot = -49.9334367081443 +471000 ekin = 9.67073883343496 | erot = 11.3387370682914 | epot = -70.9429126090358 | etot = -49.9334367073094 +472000 ekin = 9.59191180300086 | erot = 11.5659397722493 | epot = -71.091288280938 | etot = -49.9334367056878 +473000 ekin = 9.49111612470798 | erot = 11.7727565997472 | epot = -71.1973094282183 | etot = -49.9334367037631 +474000 ekin = 9.38501610880983 | erot = 11.9729251611027 | epot = -71.291377971837 | etot = -49.9334367019244 +475000 ekin = 9.2888723293099 | erot = 12.181090667979 | epot = -71.4033996977682 | etot = -49.9334367004792 +476000 ekin = 9.21413109738119 | erot = 12.4104297276944 | epot = -71.5579975245924 | etot = -49.9334366995168 +477000 ekin = 9.16769186030955 | erot = 12.6713688993763 | epot = -71.7724974587973 | etot = -49.9334366991115 +478000 ekin = 9.15149095806687 | erot = 12.9706692103864 | epot = -72.0555968677338 | etot = -49.9334366992806 +479000 ekin = 9.16265639589747 | erot = 13.3106560519201 | epot = -72.4067491478423 | etot = -49.9334367000247 +480000 ekin = 9.19406563261028 | erot = 13.6885767380482 | epot = -72.8160790719721 | etot = -49.9334367013136 +481000 ekin = 9.2351814536897 | erot = 14.0963491431014 | epot = -73.2649672998307 | etot = -49.9334367030397 +482000 ekin = 9.27324003577829 | erot = 14.5212080502509 | epot = -73.7278847910061 | etot = -49.9334367049769 +483000 ekin = 9.29487863766067 | erot = 14.9475327813956 | epot = -74.1758481259226 | etot = -49.9334367068663 +484000 ekin = 9.28813070974468 | erot = 15.3594466797463 | epot = -74.5810140977087 | etot = -49.9334367082177 +485000 ekin = 9.24449800631886 | erot = 15.7449638956355 | epot = -74.922898610798 | etot = -49.9334367088436 +486000 ekin = 9.16033951363167 | erot = 16.0979673630931 | epot = -75.1917435854299 | etot = -49.9334367087052 +487000 ekin = 9.03726433394301 | erot = 16.4183746409746 | epot = -75.3890756829008 | etot = -49.9334367079832 +488000 ekin = 8.88140769757311 | erot = 16.7103217583947 | epot = -75.5251661629628 | etot = -49.933436706995 +489000 ekin = 8.7019310328288 | erot = 16.9791336192718 | epot = -75.614501358161 | etot = -49.9334367060604 +490000 ekin = 8.50932564387278 | erot = 17.2283334637251 | epot = -75.6710958130029 | etot = -49.933436705405 +491000 ekin = 8.3140279783916 | erot = 17.4577039709126 | epot = -75.7051686544105 | etot = -49.9334367051063 +492000 ekin = 8.12558483923703 | erot = 17.6628124157463 | epot = -75.721833960107 | etot = -49.9334367051237 +493000 ekin = 7.95231204431639 | erot = 17.8358133610015 | epot = -75.7215621106728 | etot = -49.9334367053549 +494000 ekin = 7.80119073598954 | erot = 17.9669524473278 | epot = -75.7015798890239 | etot = -49.9334367057066 +495000 ekin = 7.67769081998003 | erot = 18.0460778615326 | epot = -75.6572053876598 | etot = -49.9334367061471 +496000 ekin = 7.58531059409856 | erot = 18.0636363740809 | epot = -75.5823836748914 | etot = -49.9334367067119 +497000 ekin = 7.52485262514337 | erot = 18.0110549918106 | epot = -75.469344324409 | etot = -49.933436707455 +498000 ekin = 7.49373543820694 | erot = 17.8809293893934 | epot = -75.308101535769 | etot = -49.9334367081687 +499000 ekin = 7.48617782568836 | erot = 17.6689103471237 | epot = -75.0885248818445 | etot = -49.9334367090325 +500000 ekin = 7.49347216210361 | erot = 17.3741777344968 | epot = -74.8010866062347 | etot = -49.9334367096343 +501000 ekin = 7.50537969957539 | erot = 17.0010883509615 | epot = -74.4399047602053 | etot = -49.9334367096683 +502000 ekin = 7.51248513612193 | erot = 16.5621897687607 | epot = -74.0081116138094 | etot = -49.9334367089268 +503000 ekin = 7.50819446611848 | erot = 16.0791838293679 | epot = -73.5208150028627 | etot = -49.9334367073763 +504000 ekin = 7.49011586233679 | erot = 15.5818683068884 | epot = -73.0054208743933 | etot = -49.9334367051681 +505000 ekin = 7.46056991976306 | erot = 15.1049042921301 | epot = -72.4989109145597 | etot = -49.9334367026665 +506000 ekin = 7.426166883467 | erot = 14.6834712564166 | epot = -72.0430748400303 | etot = -49.9334367001468 +507000 ekin = 7.39661274013544 | erot = 14.3486660365891 | epot = -71.6787154748017 | etot = -49.9334366980772 +508000 ekin = 7.38281606554088 | erot = 14.122381305526 | epot = -71.4386340679655 | etot = -49.9334366968986 +509000 ekin = 7.39402992167344 | erot = 14.0119926345969 | epot = -71.3394592535313 | etot = -49.9334366972609 +510000 ekin = 7.4348791744664 | erot = 14.00645497061 | epot = -71.3747708439857 | etot = -49.9334366989093 +511000 ekin = 7.50576717999883 | erot = 14.0784238742641 | epot = -71.5176277562898 | etot = -49.9334367020268 +512000 ekin = 7.60119561215965 | erot = 14.1838211434744 | epot = -71.7184534619007 | etot = -49.9334367062666 +513000 ekin = 7.71044568681027 | erot = 14.2667319445938 | epot = -71.9106143423502 | etot = -49.9334367109461 +514000 ekin = 7.81978747766632 | erot = 14.2680211759095 | epot = -72.0212453686759 | etot = -49.9334367151001 +515000 ekin = 7.91595150928813 | erot = 14.136730975867 | epot = -71.9861192028066 | etot = -49.9334367176515 +516000 ekin = 7.99023839626997 | erot = 13.8421209123312 | epot = -71.765796026329 | etot = -49.9334367177278 +517000 ekin = 8.04205550960352 | erot = 13.3828818541575 | epot = -71.3583740787928 | etot = -49.9334367150318 +518000 ekin = 8.08036426889702 | erot = 12.7898538339902 | epot = -70.8036548129272 | etot = -49.93343671004 +519000 ekin = 8.12206393604817 | erot = 12.1205081667034 | epot = -70.1760088066211 | etot = -49.9334367038696 +520000 ekin = 8.18764894630583 | erot = 11.4468759977119 | epot = -69.5679616418748 | etot = -49.9334366978571 +521000 ekin = 8.29566353773327 | erot = 10.8412363962021 | epot = -69.0703366270684 | etot = -49.933436693133 +522000 ekin = 8.45774428961541 | erot = 10.3639645179526 | epot = -68.7551454979472 | etot = -49.9334366903792 +523000 ekin = 8.6754707032932 | erot = 10.0559571765564 | epot = -68.6648645696558 | etot = -49.9334366898061 +524000 ekin = 8.93944864495669 | erot = 9.93579310878289 | epot = -68.8086784449968 | etot = -49.9334366912572 +525000 ekin = 9.23044472106861 | erot = 10.0004752135613 | epot = -69.1643566289846 | etot = -49.9334366943547 +526000 ekin = 9.52203491653689 | erot = 10.2283307207382 | epot = -69.6838023358922 | etot = -49.9334366986171 +527000 ekin = 9.78409599190119 | erot = 10.5829813010738 | epot = -70.3005139965033 | etot = -49.9334367035283 +528000 ekin = 9.98654469592338 | erot = 11.0178490698024 | epot = -70.937830474285 | etot = -49.9334367085592 +529000 ekin = 10.1029539601439 | erot = 11.4811633033496 | epot = -71.5175539766437 | etot = -49.9334367131502 +530000 ekin = 10.1138818470412 | erot = 11.9216268521526 | epot = -71.9689454159113 | etot = -49.9334367167174 +531000 ekin = 10.009768376633 | erot = 12.2946121702543 | epot = -72.2378172656133 | etot = -49.933436718726 +532000 ekin = 9.79306563777554 | erot = 12.5680717027124 | epot = -72.2945740593142 | etot = -49.9334367188263 +533000 ekin = 9.47905160959907 | erot = 12.7267270062226 | epot = -72.1392153328171 | etot = -49.9334367169954 +534000 ekin = 9.09480598113199 | erot = 12.7731458504705 | epot = -71.8013885451888 | etot = -49.9334367135863 +535000 ekin = 8.67621596356743 | erot = 12.725246773648 | epot = -71.3348994464545 | etot = -49.9334367092391 +536000 ekin = 8.26347380199202 | erot = 12.6111100069009 | epot = -70.808020513579 | etot = -49.9334367046861 +537000 ekin = 7.8959905961062 | erot = 12.4628737027919 | epot = -70.2923009994712 | etot = -49.933436700573 +538000 ekin = 7.60773288315974 | erot = 12.3114435936331 | epot = -69.8526131741348 | etot = -49.933436697342 +539000 ekin = 7.42371159250873 | erot = 12.1829376490021 | epot = -69.5400859367383 | etot = -49.9334366952274 +540000 ekin = 7.35791077724687 | erot = 12.0968490256268 | epot = -69.3881964971777 | etot = -49.933436694304 +541000 ekin = 7.41256804382714 | erot = 12.0653576080474 | epot = -69.4113623464303 | etot = -49.9334366945558 +542000 ekin = 7.57853605040992 | erot = 12.0931906687774 | epot = -69.6051634151016 | etot = -49.9334366959142 +543000 ekin = 7.83646941911308 | erot = 12.1777647790372 | epot = -69.9476708963917 | etot = -49.9334366982414 +544000 ekin = 8.15871763039278 | erot = 12.3097728230818 | epot = -70.4019271547725 | etot = -49.9334367012979 +545000 ekin = 8.51194808021862 | erot = 12.4746658403755 | epot = -70.9200506252934 | etot = -49.9334367046993 +546000 ekin = 8.8605554298828 | erot = 12.6554193667532 | epot = -71.4494115045595 | etot = -49.9334367079235 +547000 ekin = 9.17075161999858 | erot = 12.8364725166206 | epot = -71.9406608470137 | etot = -49.9334367103946 +548000 ekin = 9.41490179012599 | erot = 13.0079503310952 | epot = -72.3562888328661 | etot = -49.9334367116449 +549000 ekin = 9.57534656746483 | erot = 13.1686979374105 | epot = -72.6774812163388 | etot = -49.9334367114634 +550000 ekin = 9.64686209048007 | erot = 13.3267810142535 | epot = -72.9070798147103 | etot = -49.9334367099767 +551000 ekin = 9.63715286761366 | erot = 13.4970109715298 | epot = -73.0676005467461 | etot = -49.9334367076027 +552000 ekin = 9.56521103056892 | erot = 13.6962041250842 | epot = -73.1948518605964 | etot = -49.9334367049433 +553000 ekin = 9.45778037494705 | erot = 13.9376030903696 | epot = -73.328820167963 | etot = -49.9334367026464 +554000 ekin = 9.34444856540419 | erot = 14.2259329985704 | epot = -73.5038182652631 | etot = -49.9334367012885 +555000 ekin = 9.25213586068647 | erot = 14.554187341061 | epot = -73.739759903013 | etot = -49.9334367012655 +556000 ekin = 9.19999740124744 | erot = 14.9027731790121 | epot = -74.0362072829663 | etot = -49.9334367027067 +557000 ekin = 9.19858106847623 | erot = 15.2418626002227 | epot = -74.3738803739402 | etot = -49.9334367052413 +558000 ekin = 9.24425546373156 | erot = 15.533160676273 | epot = -74.7108528491238 | etot = -49.9334367091192 +559000 ekin = 9.31861665860527 | erot = 15.7359099530683 | epot = -74.9879633247355 | etot = -49.9334367130619 +560000 ekin = 9.39695059709786 | erot = 15.8150009569878 | epot = -75.1453882704714 | etot = -49.9334367163857 +561000 ekin = 9.45314011700227 | erot = 15.7467098708858 | epot = -75.1332867063792 | etot = -49.9334367184911 +562000 ekin = 9.46443250758529 | erot = 15.5232568984784 | epot = -74.9211261250191 | etot = -49.9334367189554 +563000 ekin = 9.41516469943674 | erot = 15.1567249816826 | epot = -74.5053263982394 | etot = -49.9334367171201 +564000 ekin = 9.2988962721603 | erot = 14.679911962652 | epot = -73.912244948898 | etot = -49.9334367140856 +565000 ekin = 9.11880310151717 | erot = 14.1400031739803 | epot = -73.1922429852183 | etot = -49.9334367097209 +566000 ekin = 8.88664822048603 | erot = 13.5965040768085 | epot = -72.4165890018559 | etot = -49.9334367045614 +567000 ekin = 8.62095363305963 | erot = 13.1147978259198 | epot = -71.669188158177 | etot = -49.9334366991976 +568000 ekin = 8.34502941995043 | erot = 12.7577046249881 | epot = -71.0361707402981 | etot = -49.9334366953595 +569000 ekin = 8.08308251282 | erot = 12.5716587303351 | epot = -70.5881779352045 | etot = -49.9334366920495 +570000 ekin = 7.85931792269072 | erot = 12.5845592067786 | epot = -70.3773138203158 | etot = -49.9334366908465 +571000 ekin = 7.69515957546865 | erot = 12.7948834197769 | epot = -70.4234796877068 | etot = -49.9334366924613 +572000 ekin = 7.60396111741565 | erot = 13.1643540858181 | epot = -70.7017519004431 | etot = -49.9334366972093 +573000 ekin = 7.58730164850477 | erot = 13.6192730323247 | epot = -71.1400113849128 | etot = -49.9334367040834 +574000 ekin = 7.63520361153434 | erot = 14.0643105452094 | epot = -71.6329508680247 | etot = -49.933436711281 +575000 ekin = 7.73080156106132 | erot = 14.404463219706 | epot = -72.0687014975707 | etot = -49.9334367168034 +576000 ekin = 7.85689248431528 | erot = 14.5664691504383 | epot = -72.3567983545794 | etot = -49.9334367198259 +577000 ekin = 8.00091593729851 | erot = 14.5094673832397 | epot = -72.4438200405807 | etot = -49.9334367200425 +578000 ekin = 8.15665258261498 | erot = 14.2276209559758 | epot = -72.3177102566093 | etot = -49.9334367180185 +579000 ekin = 8.3230672805737 | erot = 13.7443245549161 | epot = -72.0008285501224 | etot = -49.9334367146326 +580000 ekin = 8.50340996044298 | erot = 13.1029754975957 | epot = -71.5398221682012 | etot = -49.9334367101625 +581000 ekin = 8.70208311700319 | erot = 12.3569061227087 | epot = -70.9924259462229 | etot = -49.933436706511 +582000 ekin = 8.91777039447199 | erot = 11.5600287828267 | epot = -70.4112358805434 | etot = -49.9334367032448 +583000 ekin = 9.14731913957018 | erot = 10.7633073833908 | epot = -69.8440632235177 | etot = -49.9334367005567 +584000 ekin = 9.38577210814637 | erot = 10.0114551308019 | epot = -69.3306639375173 | etot = -49.9334366985691 +585000 ekin = 9.62647735599204 | erot = 9.34056459161516 | epot = -68.9004786449768 | etot = -49.9334366973696 +586000 ekin = 9.86132138676436 | erot = 8.77626879101596 | epot = -68.5710268748042 | etot = -49.9334366970239 +587000 ekin = 10.0810752649587 | erot = 8.33235621298659 | epot = -68.3468681754879 | etot = -49.9334366975425 +588000 ekin = 10.2759188426479 | erot = 8.01010405478541 | epot = -68.2194595962795 | etot = -49.9334366988462 +589000 ekin = 10.43624228336 | erot = 7.79886753304834 | epot = -68.168546517119 | etot = -49.9334367007106 +590000 ekin = 10.5537937400067 | erot = 7.67891225367106 | epot = -68.1661426964501 | etot = -49.9334367027724 +591000 ekin = 10.6230840083969 | erot = 7.62453842355608 | epot = -68.1810591364585 | etot = -49.9334367045055 +592000 ekin = 10.6427223551157 | erot = 7.61008622174455 | epot = -68.1862452824154 | etot = -49.9334367055552 +593000 ekin = 10.6162293457351 | erot = 7.61530634627727 | epot = -68.1649723976566 | etot = -49.9334367056442 +594000 ekin = 10.5518689631683 | erot = 7.62911861510402 | epot = -68.1144242830922 | etot = -49.93343670482 +595000 ekin = 10.4613549146823 | erot = 7.650415752318 | epot = -68.0452073703874 | etot = -49.933436703387 +596000 ekin = 10.3577397595494 | erot = 7.68597457794617 | epot = -67.9771510392671 | etot = -49.9334367017716 +597000 ekin = 10.2530110984654 | erot = 7.74702054973694 | epot = -67.9334683485737 | etot = -49.9334367003713 +598000 ekin = 10.1558396073476 | erot = 7.84502642243173 | epot = -67.9343027292742 | etot = -49.9334366994949 +599000 ekin = 10.0716456764075 | erot = 7.98815266721895 | epot = -67.9932350426329 | etot = -49.9334366990064 +600000 ekin = 10.0026338981048 | erot = 8.18253713499505 | epot = -68.1186077321048 | etot = -49.9334366990049 +601000 ekin = 9.9465416303757 | erot = 8.4316149653268 | epot = -68.3115932944627 | etot = -49.9334366987602 +602000 ekin = 9.90213772018176 | erot = 8.73434308375233 | epot = -68.569917503502 | etot = -49.9334366995679 +603000 ekin = 9.86461425681278 | erot = 9.08804689167329 | epot = -68.8860978487964 | etot = -49.9334367003103 +604000 ekin = 9.82582394717072 | erot = 9.49104521651916 | epot = -69.2503058646016 | etot = -49.9334367009117 +605000 ekin = 9.77966552475125 | erot = 9.9415333824285 | epot = -69.6546356086235 | etot = -49.9334367014437 +606000 ekin = 9.72222592517299 | erot = 10.436343641288 | epot = -70.0920062686126 | etot = -49.9334367021516 +607000 ekin = 9.65083110473504 | erot = 10.9682113934829 | epot = -70.5524792017389 | etot = -49.933436703521 +608000 ekin = 9.56210695279333 | erot = 11.5218646669735 | epot = -71.0174083255685 | etot = -49.9334367058017 +609000 ekin = 9.44922522117037 | erot = 12.0704423054806 | epot = -71.4531042366018 | etot = -49.9334367099509 +610000 ekin = 9.30054046556791 | erot = 12.5719096406634 | epot = -71.8058868203983 | etot = -49.9334367141669 +611000 ekin = 9.09998277424836 | erot = 12.9832358346057 | epot = -72.0166553266324 | etot = -49.9334367177783 +612000 ekin = 8.83381798259864 | erot = 13.2691152694793 | epot = -72.0363699714124 | etot = -49.9334367193345 +613000 ekin = 8.49783282731314 | erot = 13.414589684441 | epot = -71.8458592296283 | etot = -49.9334367178742 +614000 ekin = 8.10282385727302 | erot = 13.4329804231671 | epot = -71.4692409939147 | etot = -49.9334367134746 +615000 ekin = 7.67548430528516 | erot = 13.3639670456124 | epot = -70.9728880581183 | etot = -49.9334367072208 +616000 ekin = 7.25407898481442 | erot = 13.262840089535 | epot = -70.4503557749773 | etot = -49.9334367006279 +617000 ekin = 6.88089060447721 | erot = 13.1866181608887 | epot = -70.0009454603655 | etot = -49.9334366949995 +618000 ekin = 6.59435266196333 | erot = 13.1829361442925 | epot = -69.7107254973559 | etot = -49.9334366911 +619000 ekin = 6.42302569827092 | erot = 13.2842954579373 | epot = -69.6407578453999 | etot = -49.9334366891917 +620000 ekin = 6.38233280983342 | erot = 13.5068914944185 | epot = -69.8226609933339 | etot = -49.9334366890821 +621000 ekin = 6.47407410483647 | erot = 13.8532244874395 | epot = -70.2607352827156 | etot = -49.9334366904396 +622000 ekin = 6.68823289727533 | erot = 14.3148945806224 | epot = -70.9365641707564 | etot = -49.9334366928586 +623000 ekin = 7.00613993426487 | erot = 14.8751185926057 | epot = -71.8146952230231 | etot = -49.9334366961525 +624000 ekin = 7.40369975383096 | erot = 15.5093236026734 | epot = -72.8464600565627 | etot = -49.9334367000584 +625000 ekin = 7.85341892223183 | erot = 16.1852180464119 | epot = -73.9720736735381 | etot = -49.9334367048943 +626000 ekin = 8.3247191464959 | erot = 16.8599319289476 | epot = -75.1180877863636 | etot = -49.9334367109201 +627000 ekin = 8.78345982127621 | erot = 17.4776172005326 | epot = -76.1945137397578 | etot = -49.933436717949 +628000 ekin = 9.19295493480404 | erot = 17.9720241171089 | epot = -77.098415776807 | etot = -49.9334367248941 +629000 ekin = 9.51863748532577 | erot = 18.277577695659 | epot = -77.7296519108455 | etot = -49.9334367298608 +630000 ekin = 9.73601789211593 | erot = 18.3475811088937 | epot = -78.0170357280482 | etot = -49.9334367270385 +631000 ekin = 9.84717031281614 | erot = 18.1774007977026 | epot = -77.9580078353464 | etot = -49.9334367248276 +632000 ekin = 9.86514165733081 | erot = 17.7977961670695 | epot = -77.5963745439655 | etot = -49.9334367195651 +633000 ekin = 9.80741211217903 | erot = 17.2626321533498 | epot = -77.0034809786532 | etot = -49.9334367131244 +634000 ekin = 9.69704834103309 | erot = 16.6375206673787 | epot = -76.2680057157435 | etot = -49.9334367073317 +635000 ekin = 9.55480062391363 | erot = 15.9824182747172 | epot = -75.4706556018311 | etot = -49.9334367032003 +636000 ekin = 9.39443376917515 | erot = 15.3418801349166 | epot = -74.6697506049049 | etot = -49.9334367008132 +637000 ekin = 9.22207208580399 | erot = 14.7441119803263 | epot = -73.8996207657959 | etot = -49.9334366996656 +638000 ekin = 9.03836092904166 | erot = 14.2055872728542 | epot = -73.1773849009799 | etot = -49.9334366990841 +639000 ekin = 8.8417163270326 | erot = 13.7372137345686 | epot = -72.5123667601041 | etot = -49.9334366985029 +640000 ekin = 8.63137043882056 | erot = 13.349384650894 | epot = -71.9141917872882 | etot = -49.9334366975736 +641000 ekin = 8.40954916880241 | erot = 13.0548513789787 | epot = -71.3978372439612 | etot = -49.9334366961801 +642000 ekin = 8.18255898209297 | erot = 12.8693803232604 | epot = -70.9853759997537 | etot = -49.9334366944003 +643000 ekin = 7.96078880308601 | erot = 12.8106076124347 | epot = -70.704833107984 | etot = -49.9334366924633 +644000 ekin = 7.75858397891552 | erot = 12.8950460234403 | epot = -70.5870666930887 | etot = -49.933436690733 +645000 ekin = 7.59153605354468 | erot = 13.1346881329385 | epot = -70.6596608761689 | etot = -49.9334366896857 +646000 ekin = 7.47142193123396 | erot = 13.5357483886143 | epot = -70.9406070094471 | etot = -49.9334366895989 +647000 ekin = 7.40688255491842 | erot = 14.0938074621893 | epot = -71.4341267079668 | etot = -49.9334366908591 +648000 ekin = 7.3947726178549 | erot = 14.7853448582563 | epot = -72.1135541745222 | etot = -49.9334366984109 +649000 ekin = 7.4121514857368 | erot = 15.5579695688721 | epot = -72.9035577587517 | etot = -49.9334367041428 +650000 ekin = 7.43748369392265 | erot = 16.3522656883523 | epot = -73.7231860927432 | etot = -49.9334367104683 +651000 ekin = 7.44712966937429 | erot = 17.1032791639312 | epot = -74.483845549307 | etot = -49.9334367160015 +652000 ekin = 7.42218365699006 | erot = 17.7519733432185 | epot = -75.1075937196553 | etot = -49.9334367194467 +653000 ekin = 7.35498154078593 | erot = 18.2566315884541 | epot = -75.5450498494635 | etot = -49.9334367202235 +654000 ekin = 7.25177127174499 | erot = 18.5983433686537 | epot = -75.7835513591201 | etot = -49.9334367187214 +655000 ekin = 7.13014467423054 | erot = 18.7785589482614 | epot = -75.8421403384621 | etot = -49.9334367159702 +656000 ekin = 7.01280585613053 | erot = 18.8114986913181 | epot = -75.7577412604568 | etot = -49.9334367130081 +657000 ekin = 6.92098821820217 | erot = 18.7164621309277 | epot = -75.5708870595781 | etot = -49.9334367104482 +658000 ekin = 6.87020252995195 | erot = 18.5133762497965 | epot = -75.3170154881844 | etot = -49.9334367084359 +659000 ekin = 6.86904868072255 | erot = 18.2216228321915 | epot = -75.024108219778 | etot = -49.9334367068639 +660000 ekin = 6.92024406128872 | erot = 17.8601865758754 | epot = -74.7138673427793 | etot = -49.9334367056152 +661000 ekin = 7.02250789860384 | erot = 17.4471787300407 | epot = -74.403123333353 | etot = -49.9334367047085 +662000 ekin = 7.17216566235826 | erot = 16.997819455819 | epot = -74.1034218225085 | etot = -49.9334367043312 +663000 ekin = 7.36379572139497 | erot = 16.5210347160605 | epot = -73.8182671422448 | etot = -49.9334367047893 +664000 ekin = 7.58974310930137 | erot = 16.0157458208117 | epot = -73.5389256364462 | etot = -49.9334367063331 +665000 ekin = 7.83889852381459 | erot = 15.4688426538688 | epot = -73.2411778865903 | etot = -49.9334367089069 +666000 ekin = 8.0956981591569 | erot = 14.857404004623 | epot = -72.8865388757095 | etot = -49.9334367119296 +667000 ekin = 8.34047460991738 | erot = 14.1568873290818 | epot = -72.430798653333 | etot = -49.9334367143339 +668000 ekin = 8.55167804703958 | erot = 13.35392315052 | epot = -71.8390379125689 | etot = -49.9334367150093 +669000 ekin = 8.70925293287165 | erot = 12.4582854454463 | epot = -71.1009750917497 | etot = -49.9334367134317 +670000 ekin = 8.79758177059105 | erot = 11.507208047482 | epot = -70.2382265280529 | etot = -49.9334367099799 +671000 ekin = 8.80682970149581 | erot = 10.5590297337004 | epot = -69.2992961408452 | etot = -49.933436705649 +672000 ekin = 8.73288275169812 | erot = 9.67972128078157 | epot = -68.3460407339062 | etot = -49.9334367014265 +673000 ekin = 8.57696192208772 | erot = 8.92953158888941 | epot = -67.4399302088216 | etot = -49.9334366978444 +674000 ekin = 8.3456407146255 | erot = 8.35517289124257 | epot = -66.6342503008242 | etot = -49.9334366949561 +675000 ekin = 8.05103177964263 | erot = 7.98833216297783 | epot = -65.9728006352139 | etot = -49.9334366925934 +676000 ekin = 7.71040082008774 | erot = 7.84792602077044 | epot = -65.4917635314901 | etot = -49.933436690632 +677000 ekin = 7.34474807573115 | erot = 7.94294820983828 | epot = -65.2211329746846 | etot = -49.9334366891152 +678000 ekin = 6.97652326979307 | erot = 8.27395942576396 | epot = -65.1839193837997 | etot = -49.9334366882426 +679000 ekin = 6.62703502446414 | erot = 8.8326449184761 | epot = -65.3931166312654 | etot = -49.9334366883252 +680000 ekin = 6.31408234073432 | erot = 9.59961963397869 | epot = -65.847138664448 | etot = -49.933436689735 +681000 ekin = 6.05007024087303 | erot = 10.540924973532 | epot = -66.5244319072614 | etot = -49.9334366928563 +682000 ekin = 5.84069686108073 | erot = 11.6040232365966 | epot = -67.3781567956329 | etot = -49.9334366979556 +683000 ekin = 5.68441215091699 | erot = 12.7150399581897 | epot = -68.3328888140272 | etot = -49.9334367049205 +684000 ekin = 5.57317083684405 | erot = 13.7803400925259 | epot = -69.2869476423183 | etot = -49.9334367129484 +685000 ekin = 5.49512330338869 | erot = 14.6959075813889 | epot = -70.1244676052265 | etot = -49.9334367204489 +686000 ekin = 5.43923671974787 | erot = 15.3654260750172 | epot = -70.738099520247 | etot = -49.9334367254819 +687000 ekin = 5.40037584531758 | erot = 15.7221888729605 | epot = -71.0560014449615 | etot = -49.9334367266834 +688000 ekin = 5.38224990758678 | erot = 15.7449830268383 | epot = -71.0606696584497 | etot = -49.9334367240246 +689000 ekin = 5.39639776098925 | erot = 15.4596385607517 | epot = -70.7894730404996 | etot = -49.9334367187586 +690000 ekin = 5.45787871142683 | erot = 14.9262956798774 | epot = -70.3176111039093 | etot = -49.9334367126051 +691000 ekin = 5.58031564626177 | erot = 14.2204427976204 | epot = -69.7341951507951 | etot = -49.9334367069129 +692000 ekin = 5.77268021073002 | erot = 13.4168709009498 | epot = -69.1229878131825 | etot = -49.9334367015026 +693000 ekin = 6.03848572884837 | erot = 12.5833910058039 | epot = -68.5553134331519 | etot = -49.9334366984996 +694000 ekin = 6.37471136517893 | erot = 11.7714633112457 | epot = -68.0796113729362 | etot = -49.9334366965116 +695000 ekin = 6.77415007784378 | erot = 11.0181330990357 | epot = -67.7257198722643 | etot = -49.9334366953848 +696000 ekin = 7.22672456195984 | erot = 10.3500991256959 | epot = -67.5102603826877 | etot = -49.933436695032 +697000 ekin = 7.71965128594451 | erot = 9.78480932554604 | epot = -67.4378973069032 | etot = -49.9334366954126 +698000 ekin = 8.23736470664202 | erot = 9.33123654406466 | epot = -67.5020379471977 | etot = -49.9334366964911 +699000 ekin = 8.76153382967204 | erot = 8.99061023092158 | epot = -67.6855807587833 | etot = -49.9334366981897 +700000 ekin = 9.27152159730681 | erot = 8.75737705400505 | epot = -67.9623353516544 | etot = -49.9334367003426 +701000 ekin = 9.74214098365044 | erot = 8.61946007697759 | epot = -68.295037764125 | etot = -49.9334367034969 +702000 ekin = 10.1452112686422 | erot = 8.55928312126094 | epot = -68.6379310960345 | etot = -49.9334367061313 +703000 ekin = 10.4587930030187 | erot = 8.55974434423407 | epot = -68.9519740552635 | etot = -49.9334367080107 +704000 ekin = 10.6678411441443 | erot = 8.60820420735217 | epot = -69.2094820602022 | etot = -49.9334367087057 +705000 ekin = 10.7665498375203 | erot = 8.70023426618484 | epot = -69.4002208117645 | etot = -49.9334367080594 +706000 ekin = 10.7588048077098 | erot = 8.84126944079394 | epot = -69.5335109547929 | etot = -49.9334367062891 +707000 ekin = 10.656448369005 | erot = 9.04518277454851 | epot = -69.6350678474683 | etot = -49.9334367039148 +708000 ekin = 10.4759748101243 | erot = 9.33018435435574 | epot = -69.7395958660221 | etot = -49.933436701542 +709000 ekin = 10.2349383724224 | erot = 9.71377701826114 | epot = -69.8821520902998 | etot = -49.9334366996162 +710000 ekin = 9.94939019044299 | erot = 10.2088106033416 | epot = -70.0916374920833 | etot = -49.9334366982987 +711000 ekin = 9.63303801877551 | erot = 10.8217465783871 | epot = -70.3882212946687 | etot = -49.9334366975061 +712000 ekin = 9.29790597030378 | erot = 11.5527669205594 | epot = -70.7841095879538 | etot = -49.9334366970907 +713000 ekin = 8.95557547302581 | erot = 12.396350487225 | epot = -71.2853626572583 | etot = -49.9334366970075 +714000 ekin = 8.61797359535847 | erot = 13.3409900927992 | epot = -71.8924003855459 | etot = -49.9334366973882 +715000 ekin = 8.29712952352225 | erot = 14.3676387565191 | epot = -72.598204978531 | etot = -49.9334366984896 +716000 ekin = 8.00398725897341 | erot = 15.4475133378671 | epot = -73.3849372973991 | etot = -49.9334367005586 +717000 ekin = 7.74683519039089 | erot = 16.540452685342 | epot = -74.2207245793767 | etot = -49.9334367036438 +718000 ekin = 7.52982507895108 | erot = 17.5950557077009 | epot = -75.0583174945533 | etot = -49.9334367079013 +719000 ekin = 7.35243516417203 | erot = 18.5497013193585 | epot = -75.8355731961808 | etot = -49.9334367126502 +720000 ekin = 7.21118318115014 | erot = 19.3392479277128 | epot = -76.4838678260512 | etot = -49.9334367171883 +721000 ekin = 7.10169759019296 | erot = 19.9036057066974 | epot = -76.9387400177134 | etot = -49.9334367208231 +722000 ekin = 7.02044686316244 | erot = 20.1972584111975 | epot = -77.151141996746 | etot = -49.933436722386 +723000 ekin = 6.96887965462612 | erot = 20.1990914032774 | epot = -77.1014077792934 | etot = -49.9334367213898 +724000 ekin = 6.95516719900633 | erot = 19.9185959406872 | epot = -76.8071998576283 | etot = -49.9334367179348 +725000 ekin = 6.99328744827875 | erot = 19.3950419522114 | epot = -76.3217661132555 | etot = -49.9334367127653 +726000 ekin = 7.0998457243209 | erot = 18.6900231618682 | epot = -75.723305593142 | etot = -49.9334367069529 +727000 ekin = 7.28975977543076 | erot = 17.8763690650735 | epot = -75.099565542019 | etot = -49.9334367015148 +728000 ekin = 7.57226569415553 | erot = 17.0272912652274 | epot = -74.5329936565488 | etot = -49.9334366971659 +729000 ekin = 7.94819326092055 | erot = 16.2083660376543 | epot = -74.0899959928354 | etot = -49.9334366942605 +730000 ekin = 8.40885783971974 | erot = 15.4730324367712 | epot = -73.8153269693387 | etot = -49.9334366928478 +731000 ekin = 8.93653983554197 | erot = 14.8609748015031 | epot = -73.730951329818 | etot = -49.9334366927729 +732000 ekin = 9.50625303474118 | erot = 14.3982952548988 | epot = -73.83798498343 | etot = -49.9334366937901 +733000 ekin = 10.0882454135359 | erot = 14.0984617274916 | epot = -74.1201438366822 | etot = -49.9334366956548 +734000 ekin = 10.650584604927 | erot = 13.9633900359381 | epot = -74.5474113390306 | etot = -49.9334366981656 +735000 ekin = 11.1614098846027 | erot = 13.984540795035 | epot = -75.0793873807643 | etot = -49.9334367011267 +736000 ekin = 11.5908641045064 | erot = 14.1443786489916 | epot = -75.668679457787 | etot = -49.933436704289 +737000 ekin = 11.9130267999457 | erot = 14.4186949533298 | epot = -76.2651584605726 | etot = -49.9334367072972 +738000 ekin = 12.1081074328814 | erot = 14.7799937728996 | epot = -76.8215379155122 | etot = -49.9334367097312 +739000 ekin = 12.1647528301869 | erot = 15.2014921459762 | epot = -77.2996816873864 | etot = -49.9334367112233 +740000 ekin = 12.0818547627498 | erot = 15.6606440164826 | epot = -77.6759354908383 | etot = -49.9334367116059 +741000 ekin = 11.8690601673902 | erot = 16.1409035861541 | epot = -77.9434004645535 | etot = -49.9334367110093 +742000 ekin = 11.5454682620885 | erot = 16.6309355138724 | epot = -78.1098404858044 | etot = -49.9334367098434 +743000 ekin = 11.1366225378549 | erot = 17.1214741632573 | epot = -78.1915334097811 | etot = -49.933436708669 +744000 ekin = 10.6705301542887 | erot = 17.6010237792036 | epot = -78.2049906414934 | etot = -49.9334367080012 +745000 ekin = 10.1737520698012 | erot = 18.0520929498985 | epot = -78.1592817278441 | etot = -49.9334367081444 +746000 ekin = 9.66850131293643 | erot = 18.449485732024 | epot = -78.051423754061 | etot = -49.9334367091005 +747000 ekin = 9.17126973094193 | erot = 18.7614465752673 | epot = -77.8661530167956 | etot = -49.9334367105864 +748000 ekin = 8.69297393779132 | erot = 18.9537281304379 | epot = -77.5801387803998 | etot = -49.9334367121705 +749000 ekin = 8.2401685894299 | erot = 18.9943262074662 | epot = -77.1679315102766 | etot = -49.9334367133805 +750000 ekin = 7.81665899721376 | erot = 18.8585564741543 | epot = -76.6086521852683 | etot = -49.9334367139002 +751000 ekin = 7.42490357424127 | erot = 18.5327488586229 | epot = -75.8910891464749 | etot = -49.9334367136107 +752000 ekin = 7.0668899205975 | erot = 18.0154570967688 | epot = -75.0157837299276 | etot = -49.9334367125613 +753000 ekin = 6.74450512428241 | erot = 17.3167499793819 | epot = -73.9946918145492 | etot = -49.9334367108849 +754000 ekin = 6.45964482990575 | erot = 16.4564830608885 | epot = -72.8495645995073 | etot = -49.9334367087131 +755000 ekin = 6.21433593464322 | erot = 15.4623891983789 | epot = -71.6101618391666 | etot = -49.9334367061446 +756000 ekin = 6.01102239393746 | erot = 14.3683296042486 | epot = -70.3127887014469 | etot = -49.9334367032609 +757000 ekin = 5.85298993006189 | erot = 13.2131589079683 | epot = -68.9995855380067 | etot = -49.9334366999765 +758000 ekin = 5.74477587277021 | erot = 12.0391225470957 | epot = -67.7173351165055 | etot = -49.9334366966396 +759000 ekin = 5.6919206485601 | erot = 10.8875839736568 | epot = -66.5129413158661 | etot = -49.9334366936492 +760000 ekin = 5.70117453951192 | erot = 9.79576401873154 | epot = -65.4303752491845 | etot = -49.933436690941 +761000 ekin = 5.78056045501877 | erot = 8.79564789209313 | epot = -64.5096450357696 | etot = -49.9334366886577 +762000 ekin = 5.93878225205486 | erot = 7.91237636476892 | epot = -63.7845953037258 | etot = -49.933436686902 +763000 ekin = 6.184361727704 | erot = 7.1634643452067 | epot = -63.2812627586552 | etot = -49.9334366857445 +764000 ekin = 6.52454675158088 | erot = 6.558765602944 | epot = -63.0167490397578 | etot = -49.9334366852329 +765000 ekin = 6.96404799952946 | erot = 6.10094289765019 | epot = -62.9984275825846 | etot = -49.9334366854049 +766000 ekin = 7.50369090323985 | erot = 5.78618752615102 | epot = -63.2233151156869 | etot = -49.933436686296 +767000 ekin = 8.13911242240163 | erot = 5.60500996902239 | epot = -63.677559079358 | etot = -49.933436687934 +768000 ekin = 8.85968786579912 | erot = 5.54304366995803 | epot = -64.3361682260661 | etot = -49.9334366903089 +769000 ekin = 9.64793234051338 | erot = 5.58192554390406 | epot = -65.1632945777656 | etot = -49.9334366933482 +770000 ekin = 10.4796582496206 | erot = 5.70040197417724 | epot = -66.1134969206841 | etot = -49.9334366968863 +771000 ekin = 11.3236336971393 | erot = 5.87607544107201 | epot = -67.1331458395446 | etot = -49.9334367013334 +772000 ekin = 12.1386957384452 | erot = 6.08706480595257 | epot = -68.1591972497757 | etot = -49.933436705378 +773000 ekin = 12.8870213668035 | erot = 6.3115151369007 | epot = -69.131973212649 | etot = -49.9334367089447 +774000 ekin = 13.5351523878293 | erot = 6.53122680628966 | epot = -69.9998159057768 | etot = -49.9334367116578 +775000 ekin = 14.0571973921013 | erot = 6.73342010745862 | epot = -70.7240542128422 | etot = -49.9334367132823 +776000 ekin = 14.4375527090477 | erot = 6.91134875337371 | epot = -71.2823381762118 | etot = -49.9334367137904 +777000 ekin = 14.6717866848938 | erot = 7.06376577932791 | epot = -71.6689891775945 | etot = -49.9334367133728 +778000 ekin = 14.7653808591766 | erot = 7.19344155381815 | epot = -71.8922591253731 | etot = -49.9334367123783 +779000 ekin = 14.7306938551211 | erot = 7.30529771892011 | epot = -71.9694282852216 | etot = -49.9334367111803 +780000 ekin = 14.5832545303532 | erot = 7.40496111451423 | epot = -71.9216523548738 | etot = -49.9334367100064 +781000 ekin = 14.3388697348004 | erot = 7.49845716253915 | epot = -71.7707636061857 | etot = -49.9334367088461 +782000 ekin = 14.0126322371063 | erot = 7.5932158675189 | epot = -71.5392848121174 | etot = -49.9334367074922 +783000 ekin = 13.6198123291935 | erot = 7.69972925716781 | epot = -71.2529782920828 | etot = -49.9334367057216 +784000 ekin = 13.1775031486146 | erot = 7.83255954697248 | epot = -70.9434993990781 | etot = -49.9334367034911 +785000 ekin = 12.7055342141572 | erot = 8.00936494242475 | epot = -70.6483358576599 | etot = -49.9334367010779 +786000 ekin = 12.2248371391502 | erot = 8.24851507752028 | epot = -70.406788915635 | etot = -49.9334366989645 +787000 ekin = 11.755534291358 | erot = 8.56369046302 | epot = -70.2526614520703 | etot = -49.9334366976922 +788000 ekin = 11.3126236422326 | erot = 8.96026774252352 | epot = -70.2063280823597 | etot = -49.9334366976035 +789000 ekin = 10.9031119971908 | erot = 9.43314525721006 | epot = -70.2696939531076 | etot = -49.9334366987068 +790000 ekin = 10.5250635297227 | erot = 9.96753484561177 | epot = -70.426035076003 | etot = -49.9334367006685 +791000 ekin = 10.169133164058 | erot = 10.5422631474155 | epot = -70.6448330144385 | etot = -49.9334367029649 +792000 ekin = 9.8220583923131 | erot = 11.134119039239 | epot = -70.8896141366244 | etot = -49.9334367050724 +793000 ekin = 9.47084478060325 | erot = 11.7217151485211 | epot = -71.12599663574 | etot = -49.9334367066157 +794000 ekin = 9.10632235967327 | erot = 12.2880425702251 | epot = -71.3278016373417 | etot = -49.9334367074434 +795000 ekin = 8.72525787163131 | erot = 12.8212831281949 | epot = -71.4799777072782 | etot = -49.9334367074519 +796000 ekin = 8.33088740355773 | erot = 13.3158307220539 | epot = -71.5801548323503 | etot = -49.9334367067387 +797000 ekin = 7.93221366074849 | erot = 13.77250193296 | epot = -71.6381522991362 | etot = -49.9334367054277 +798000 ekin = 7.54257513542632 | erot = 14.1976537464586 | epot = -71.6736655855944 | etot = -49.9334367037095 +799000 ekin = 7.1778119415626 | erot = 14.6018729764978 | epot = -71.7131216199232 | etot = -49.9334367018628 +800000 ekin = 6.85418083671326 | erot = 14.9975945326855 | epot = -71.7852120695717 | etot = -49.933436700173 +801000 ekin = 6.5859278756148 | erot = 15.3953862375432 | epot = -71.9147508125563 | etot = -49.9334366993983 +802000 ekin = 6.38182484896285 | erot = 15.7994624724845 | epot = -72.1147240206018 | etot = -49.9334366991545 +803000 ekin = 6.24578962495445 | erot = 16.2061575172355 | epot = -72.3853838428301 | etot = -49.9334367006401 +804000 ekin = 6.17330996107723 | erot = 16.5988082574921 | epot = -72.7055549223796 | etot = -49.9334367038102 +805000 ekin = 6.15098228407021 | erot = 16.9456603305968 | epot = -73.030079322638 | etot = -49.933436707971 +806000 ekin = 6.15947173678508 | erot = 17.2044656438724 | epot = -73.2973740932005 | etot = -49.933436712543 +807000 ekin = 6.17750077533474 | erot = 17.328774957995 | epot = -73.4397124498699 | etot = -49.9334367165402 +808000 ekin = 6.18647751304708 | erot = 17.2774290380561 | epot = -73.3973432700816 | etot = -49.9334367189784 +809000 ekin = 6.17461069457154 | erot = 17.0246492196236 | epot = -73.1326966333926 | etot = -49.9334367191974 +810000 ekin = 6.13919982891883 | erot = 16.5673936174243 | epot = -72.6400301634387 | etot = -49.9334367170956 +811000 ekin = 6.08590405435883 | erot = 15.9262499110281 | epot = -71.9455906786333 | etot = -49.9334367132464 +812000 ekin = 6.02727840092083 | erot = 15.1427857224991 | epot = -71.1035008315788 | etot = -49.9334367081589 +813000 ekin = 5.97994559151117 | erot = 14.2732350595732 | epot = -70.1866173539912 | etot = -49.9334367029068 +814000 ekin = 5.9601940708668 | erot = 13.3776408792751 | epot = -69.2712716483263 | etot = -49.9334366981844 +815000 ekin = 5.98147951154202 | erot = 12.5120766104657 | epot = -68.4269928163856 | etot = -49.9334366943779 +816000 ekin = 6.05315781462583 | erot = 11.723826296871 | epot = -67.7104208031119 | etot = -49.9334366916151 +817000 ekin = 6.18015071653459 | erot = 11.0493436796451 | epot = -67.1629310860532 | etot = -49.9334366898736 +818000 ekin = 6.36343209333698 | erot = 10.5142840565584 | epot = -66.8111528388801 | etot = -49.9334366889847 +819000 ekin = 6.60007567204471 | erot = 10.133823284977 | epot = -66.6673356462673 | etot = -49.9334366892456 +820000 ekin = 6.88150211740216 | erot = 9.91159836418705 | epot = -66.7265371719911 | etot = -49.9334366904018 +821000 ekin = 7.19506666875818 | erot = 9.84129146082237 | epot = -66.9697948219979 | etot = -49.9334366924173 +822000 ekin = 7.52435980169328 | erot = 9.90716288824969 | epot = -67.3649593851487 | etot = -49.9334366952057 +823000 ekin = 7.84992228265532 | erot = 10.08516009644 | epot = -67.8685190769763 | etot = -49.933436697881 +824000 ekin = 8.15279302379501 | erot = 10.3470779177686 | epot = -68.4333076429303 | etot = -49.9334367013667 +825000 ekin = 8.413116660073 | erot = 10.6607446580977 | epot = -69.0072980228678 | etot = -49.9334367046971 +826000 ekin = 8.61249186799867 | erot = 10.9940344467054 | epot = -69.5399630220663 | etot = -49.9334367073623 +827000 ekin = 8.73743000137138 | erot = 11.3203117197338 | epot = -69.9911784300121 | etot = -49.9334367089069 +828000 ekin = 8.78189553863721 | erot = 11.6226054158541 | epot = -70.3379376635552 | etot = -49.9334367090639 +829000 ekin = 8.74900835539536 | erot = 11.8958537704359 | epot = -70.5782988336739 | etot = -49.9334367078426 +830000 ekin = 8.65139592834784 | erot = 12.1464179472968 | epot = -70.7312505811857 | etot = -49.933436705541 +831000 ekin = 8.50494277670857 | erot = 12.3857635079014 | epot = -70.8241429887888 | etot = -49.9334367041789 +832000 ekin = 8.32916055639414 | erot = 12.6288888014105 | epot = -70.891486059017 | etot = -49.9334367012124 +833000 ekin = 8.15183535332413 | erot = 12.893407900769 | epot = -70.9786799529628 | etot = -49.9334366988696 +834000 ekin = 7.99907278376721 | erot = 13.1899071856378 | epot = -71.1224166669729 | etot = -49.9334366975679 +835000 ekin = 7.89187835206051 | erot = 13.518886988671 | epot = -71.3442020382249 | etot = -49.9334366974933 +836000 ekin = 7.843885372326 | erot = 13.8699943192521 | epot = -71.6473163901779 | etot = -49.9334366985998 +837000 ekin = 7.86044932605824 | erot = 14.2233719534942 | epot = -72.0172579801885 | etot = -49.933436700636 +838000 ekin = 7.93910809389695 | erot = 14.5528008610036 | epot = -72.4253456580786 | etot = -49.9334367031781 +839000 ekin = 8.07122306545806 | erot = 14.8302605050907 | epot = -72.8349202762384 | etot = -49.9334367056896 +840000 ekin = 8.24446554245613 | erot = 15.0313446269342 | epot = -73.2092468770139 | etot = -49.9334367076236 +841000 ekin = 8.44565195540588 | erot = 15.1405292661537 | epot = -73.519617930121 | etot = -49.9334367085615 +842000 ekin = 8.66328937917652 | erot = 15.1548179229557 | epot = -73.7515440104965 | etot = -49.9334367083643 +843000 ekin = 8.88920706298556 | erot = 15.0843018301085 | epot = -73.9069456003348 | etot = -49.9334367072407 +844000 ekin = 9.11892160117401 | erot = 14.9490168367877 | epot = -74.0013751436466 | etot = -49.9334367056848 +845000 ekin = 9.35084016251588 | erot = 14.7729101071697 | epot = -74.0571869739696 | etot = -49.933436704284 +846000 ekin = 9.58480624628363 | erot = 14.5769727650674 | epot = -74.0952157148617 | etot = -49.9334367035107 +847000 ekin = 9.8206237614369 | erot = 14.3739562461313 | epot = -74.1280167111316 | etot = -49.9334367035633 +848000 ekin = 10.0570459044803 | erot = 14.1664338893114 | epot = -74.1569164981109 | etot = -49.9334367043192 +849000 ekin = 10.2914310228556 | erot = 13.9486330727968 | epot = -74.173500801075 | etot = -49.9334367054227 +850000 ekin = 10.5200017144501 | erot = 13.7110119884877 | epot = -74.1644504093867 | etot = -49.9334367064489 +851000 ekin = 10.7384803463952 | erot = 13.4455029514379 | epot = -74.1174200049113 | etot = -49.9334367070782 +852000 ekin = 10.9428323035626 | erot = 13.1491363434633 | epot = -74.0254053542589 | etot = -49.933436707233 +853000 ekin = 11.1299150795726 | erot = 12.8245768787165 | epot = -73.8879286653589 | etot = -49.9334367070697 +854000 ekin = 11.2979634934996 | erot = 12.4776173939312 | epot = -73.7090175942955 | etot = -49.9334367068647 +855000 ekin = 11.446963766486 | erot = 12.1131194458193 | epot = -73.4935199191607 | etot = -49.9334367068554 +856000 ekin = 11.5790087135869 | erot = 11.7315500672944 | epot = -73.2439954879912 | etot = -49.9334367071099 +857000 ekin = 11.6987080004869 | erot = 11.3281299265531 | epot = -72.9602746332953 | etot = -49.9334367062553 +858000 ekin = 11.8142530289385 | erot = 10.9010311211914 | epot = -72.6487208568911 | etot = -49.9334367067612 +859000 ekin = 11.9332104305785 | erot = 10.4445616965651 | epot = -72.3112088339654 | etot = -49.9334367068218 +860000 ekin = 12.0636090870968 | erot = 9.95521311091518 | epot = -71.9522589041542 | etot = -49.9334367061422 +861000 ekin = 12.2139179049763 | erot = 9.44036583172 | epot = -71.5877204413513 | etot = -49.933436704655 +862000 ekin = 12.391130281263 | erot = 8.9208765703492 | epot = -71.2454435542372 | etot = -49.933436702625 +863000 ekin = 12.598273363369 | erot = 8.42930400292008 | epot = -70.9610140669502 | etot = -49.9334367006611 +864000 ekin = 12.8318528049167 | erot = 8.00321132292829 | epot = -70.7685008274049 | etot = -49.9334366995598 +865000 ekin = 13.0802810160704 | erot = 7.67501011472909 | epot = -70.6887278307169 | etot = -49.9334366999175 +866000 ekin = 13.3258003937865 | erot = 7.46434239413089 | epot = -70.7235794880246 | etot = -49.9334367001073 +867000 ekin = 13.548377705783 | erot = 7.37573702207222 | epot = -70.8575514307207 | etot = -49.9334367028655 +868000 ekin = 13.7260761155972 | erot = 7.39264351064997 | epot = -71.0521563312952 | etot = -49.9334367050481 +869000 ekin = 13.8458058821776 | erot = 7.49414572990457 | epot = -71.273388318019 | etot = -49.9334367059369 +870000 ekin = 13.9046600884751 | erot = 7.66358743008096 | epot = -71.5016842267386 | etot = -49.9334367081826 +871000 ekin = 13.8960585003033 | erot = 7.88733345656331 | epot = -71.7168286646253 | etot = -49.9334367077587 +872000 ekin = 13.8246751720193 | erot = 8.15489545473567 | epot = -71.9130073339425 | etot = -49.9334367071876 +873000 ekin = 13.70113616587 | erot = 8.45583645754306 | epot = -72.0904093301495 | etot = -49.9334367067364 +874000 ekin = 13.5424081255089 | erot = 8.77750687619779 | epot = -72.2533517069094 | etot = -49.9334367052027 +875000 ekin = 13.364190489811 | erot = 9.10395551733118 | epot = -72.4015827123183 | etot = -49.933436705176 +876000 ekin = 13.1761666319066 | erot = 9.41896925806077 | epot = -72.5285725947969 | etot = -49.9334367048295 +877000 ekin = 12.9897331534367 | erot = 9.70973691408539 | epot = -72.6329067716059 | etot = -49.9334367040838 +878000 ekin = 12.8170836818953 | erot = 9.96795108601403 | epot = -72.7184714714438 | etot = -49.9334367035344 +879000 ekin = 12.6680681077531 | erot = 10.1869039997319 | epot = -72.7884088107404 | etot = -49.9334367032554 +880000 ekin = 12.5485677830274 | erot = 10.3601722386594 | epot = -72.8421767252551 | etot = -49.9334367035683 +881000 ekin = 12.4586640762231 | erot = 10.4797974742248 | epot = -72.8718982550598 | etot = -49.933436704612 +882000 ekin = 12.3916540725039 | erot = 10.5354740122097 | epot = -72.8605647909174 | etot = -49.9334367062038 +883000 ekin = 12.3349006013609 | erot = 10.5163792200971 | epot = -72.7847165294059 | etot = -49.9334367079479 +884000 ekin = 12.2717096495915 | erot = 10.4148307307057 | epot = -72.6199770892637 | etot = -49.9334367089665 +885000 ekin = 12.1859999116201 | erot = 10.2325314578994 | epot = -72.3519680787271 | etot = -49.9334367092076 +886000 ekin = 12.0660600096115 | erot = 9.98113360769406 | epot = -71.980630324473 | etot = -49.9334367071675 +887000 ekin = 11.9066640242377 | erot = 9.6901712661992 | epot = -71.5302719955779 | etot = -49.9334367051409 +888000 ekin = 11.7031668866559 | erot = 9.40001854992544 | epot = -71.0366221380879 | etot = -49.9334367015065 +889000 ekin = 11.4630530596602 | erot = 9.15343792230301 | epot = -70.5499276801541 | etot = -49.9334366981909 +890000 ekin = 11.1987209292475 | erot = 8.98605396726837 | epot = -70.1182115922942 | etot = -49.9334366957783 +891000 ekin = 10.9233111473723 | erot = 8.92029234139208 | epot = -69.7770401832348 | etot = -49.9334366944704 +892000 ekin = 10.6492398279326 | erot = 8.9636967632536 | epot = -69.5463732853673 | etot = -49.9334366941811 +893000 ekin = 10.3877929473946 | erot = 9.11033168293226 | epot = -69.4315613249835 | etot = -49.9334366946567 +894000 ekin = 10.1494275349717 | erot = 9.34401274065503 | epot = -69.4268769711849 | etot = -49.9334366955582 +895000 ekin = 9.94444446382653 | erot = 9.64226259668959 | epot = -69.5201437570929 | etot = -49.9334366965768 +896000 ekin = 9.78365577870636 | erot = 9.98061881069167 | epot = -69.6977112867597 | etot = -49.9334366973616 +897000 ekin = 9.67858194017933 | erot = 10.3366132204216 | epot = -69.9486318584305 | etot = -49.9334366978296 +898000 ekin = 9.6407556754075 | erot = 10.6919016544823 | epot = -70.2660940279635 | etot = -49.9334366980736 +899000 ekin = 9.68004571013824 | erot = 11.0326643700505 | epot = -70.6461467785237 | etot = -49.933436698335 +900000 ekin = 9.8024271898829 | erot = 11.3484734122085 | epot = -71.0843373009746 | etot = -49.9334366988832 +901000 ekin = 10.007986784063 | erot = 11.6305317086353 | epot = -71.5719551925862 | etot = -49.933436699888 +902000 ekin = 10.2899129379698 | erot = 11.8702049217355 | epot = -72.0935545610795 | etot = -49.9334367013742 +903000 ekin = 10.6348280319913 | erot = 12.0586224303205 | epot = -72.6268871654605 | etot = -49.9334367031487 +904000 ekin = 11.0243272478932 | erot = 12.1875535945646 | epot = -73.1453175474375 | etot = -49.9334367049797 +905000 ekin = 11.4372262793892 | erot = 12.2506292974529 | epot = -73.6212922834563 | etot = -49.9334367066141 +906000 ekin = 11.8518934289044 | erot = 12.2446242605752 | epot = -74.0299543973563 | etot = -49.9334367078767 +907000 ekin = 12.2481266389513 | erot = 12.1701657665229 | epot = -74.3517291141781 | etot = -49.9334367087038 +908000 ekin = 12.6082582209791 | erot = 12.0316322967078 | epot = -74.5733272268279 | etot = -49.933436709141 +909000 ekin = 12.9174455820492 | erot = 11.8363878400004 | epot = -74.6872701313401 | etot = -49.9334367092905 +910000 ekin = 13.1633580106047 | erot = 11.5937735119854 | epot = -74.6905682318431 | etot = -49.9334367092529 +911000 ekin = 13.3356415622142 | erot = 11.3143470993626 | epot = -74.5834253706471 | etot = -49.9334367090702 +912000 ekin = 13.4255965683533 | erot = 11.0097178909071 | epot = -74.3687511679624 | etot = -49.9334367087019 +913000 ekin = 13.4301864973424 | erot = 10.6932440964711 | epot = -74.0568672999605 | etot = -49.9334367061471 +914000 ekin = 13.3769940126618 | erot = 10.381150040337 | epot = -73.6915807589639 | etot = -49.9334367059651 +915000 ekin = 13.2641557141759 | erot = 10.0882130478249 | epot = -73.2858054674931 | etot = -49.9334367054924 +916000 ekin = 13.083731249746 | erot = 9.83018237256223 | epot = -72.8473503271071 | etot = -49.9334367047989 +917000 ekin = 12.8312481509851 | erot = 9.62294454968242 | epot = -72.3876294047193 | etot = -49.9334367040518 +918000 ekin = 12.5057291533616 | erot = 9.48024983838272 | epot = -71.9194156951615 | etot = -49.9334367034172 +919000 ekin = 12.1093169179554 | erot = 9.41163285917544 | epot = -71.454386480755 | etot = -49.9334367036241 +920000 ekin = 11.6422865005983 | erot = 9.4228704721618 | epot = -70.9985936755887 | etot = -49.9334367028286 +921000 ekin = 11.1169457294429 | erot = 9.514662295109 | epot = -70.5650447264617 | etot = -49.9334367019098 +922000 ekin = 10.5550472139444 | erot = 9.68352501372713 | epot = -70.1720089283649 | etot = -49.9334367006934 +923000 ekin = 9.9844185002954 | erot = 9.92400943517147 | epot = -69.841864634638 | etot = -49.9334366991712 +924000 ekin = 9.43763475523603 | erot = 10.2296922496116 | epot = -69.6007637024335 | etot = -49.933436697586 +925000 ekin = 8.94863290040244 | erot = 10.5929212895396 | epot = -69.4749908862795 | etot = -49.9334366963374 +926000 ekin = 8.54812299742005 | erot = 11.0037296099244 | epot = -69.4852893031122 | etot = -49.9334366957678 +927000 ekin = 8.25958093088927 | erot = 11.4489178473815 | epot = -69.641935474274 | etot = -49.9334366960032 +928000 ekin = 8.11336972325164 | erot = 11.9118540030811 | epot = -69.9586604228524 | etot = -49.9334366965196 +929000 ekin = 8.06162796660943 | erot = 12.3783092989675 | epot = -70.3733740128366 | etot = -49.9334367472596 +930000 ekin = 8.11332481183543 | erot = 12.8482520257223 | epot = -70.895013541658 | etot = -49.9334367041002 +931000 ekin = 8.66218356996854 | erot = 13.2899790803943 | epot = -71.8855994294646 | etot = -49.9334367791019 +932000 ekin = 9.18948394929502 | erot = 13.6579503933937 | epot = -72.7808710530944 | etot = -49.9334367104058 +933000 ekin = 9.79417016819129 | erot = 13.9483173135533 | epot = -73.6759241999521 | etot = -49.9334367182075 +934000 ekin = 10.4207852551743 | erot = 14.1310962186981 | epot = -74.4853181967703 | etot = -49.9334367228978 +935000 ekin = 10.9969920694641 | erot = 14.1631931276504 | epot = -75.093621923519 | etot = -49.9334367264045 +936000 ekin = 11.4754171702331 | erot = 14.0243625871049 | epot = -75.4332164854376 | etot = -49.9334367280997 +937000 ekin = 11.8281157943456 | erot = 13.7138200009248 | epot = -75.4753725230786 | etot = -49.9334367278082 +938000 ekin = 12.0415685892963 | erot = 13.2461818683037 | epot = -75.2211871836312 | etot = -49.9334367260311 +939000 ekin = 12.1145829475088 | erot = 12.6496470029733 | epot = -74.6976666731298 | etot = -49.9334367226477 +940000 ekin = 12.0589112708443 | erot = 11.9625634903661 | epot = -73.9549114795609 | etot = -49.9334367183504 +941000 ekin = 11.8960551689468 | erot = 11.2288423346464 | epot = -73.0583342172008 | etot = -49.9334367136076 +942000 ekin = 11.6544532360424 | erot = 10.4934965270017 | epot = -72.0813864718405 | etot = -49.9334367087965 +943000 ekin = 11.3669373501322 | erot = 9.79913167085404 | epot = -71.0995057251855 | etot = -49.9334367041992 +944000 ekin = 11.0683221478185 | erot = 9.18351181827745 | epot = -70.1852706661439 | etot = -49.933436700048 +945000 ekin = 10.7929590514068 | erot = 8.67788366901733 | epot = -69.4042794169999 | etot = -49.9334366965758 +946000 ekin = 10.5720940702729 | erot = 8.30555132209777 | epot = -68.8110820864227 | etot = -49.9334366940521 +947000 ekin = 10.4310260783002 | erot = 8.08030170258283 | epot = -68.4447644736504 | etot = -49.9334366927674 +948000 ekin = 10.3863587495399 | erot = 8.00467877120116 | epot = -68.3244742136991 | etot = -49.933436692958 +949000 ekin = 10.4439698322496 | erot = 8.06864252758099 | epot = -68.4460490545133 | etot = -49.9334366946827 +950000 ekin = 10.598452795292 | erot = 8.24950150873035 | epot = -68.7813910017548 | etot = -49.9334366977324 +951000 ekin = 10.8345056212614 | erot = 8.5138596436384 | epot = -69.2818019665296 | etot = -49.9334367016298 +952000 ekin = 11.1300987905274 | erot = 8.8216613045093 | epot = -69.8851968007775 | etot = -49.9334367057407 +953000 ekin = 11.4620681607316 | erot = 9.13289977438979 | epot = -70.5284046438654 | etot = -49.933436708744 +954000 ekin = 11.8086055714806 | erot = 9.4135197269894 | epot = -71.1555620100664 | etot = -49.9334367115964 +955000 ekin = 12.1486594941153 | erot = 9.63629965817728 | epot = -71.7183958656255 | etot = -49.9334367133329 +956000 ekin = 12.4666814283435 | erot = 9.78498285355642 | epot = -72.1851009958388 | etot = -49.9334367139389 +957000 ekin = 12.752812250665 | erot = 9.85475378778989 | epot = -72.5410027520365 | etot = -49.9334367135817 +958000 ekin = 13.0020596902843 | erot = 9.8508529027434 | epot = -72.7863493055655 | etot = -49.9334367125379 +959000 ekin = 13.2129949609978 | erot = 9.78594808492665 | epot = -72.9323797570477 | etot = -49.9334367111232 +960000 ekin = 13.386355352903 | erot = 9.67694964920652 | epot = -72.9967417117402 | etot = -49.9334367096307 +961000 ekin = 13.5237851668172 | erot = 9.54187021018372 | epot = -72.9990920853052 | etot = -49.9334367083043 +962000 ekin = 13.6268083007112 | erot = 9.39714419112168 | epot = -72.9573891991588 | etot = -49.9334367073259 +963000 ekin = 13.6960515852032 | erot = 9.25563590622512 | epot = -72.8851241982366 | etot = -49.9334367068083 +964000 ekin = 13.7307368676617 | erot = 9.12544546212204 | epot = -72.7896190365701 | etot = -49.9334367067864 +965000 ekin = 13.7285055349355 | erot = 9.00957498535981 | epot = -72.6715172275034 | etot = -49.9334367072082 +966000 ekin = 13.6856873973586 | erot = 8.90650288407777 | epot = -72.5256269893647 | etot = -49.9334367079283 +967000 ekin = 13.5981291274025 | erot = 8.81166698277597 | epot = -72.3432328188808 | etot = -49.9334367087023 +968000 ekin = 13.4626202702827 | erot = 8.71972454046795 | epot = -72.1157815199747 | etot = -49.933436709224 +969000 ekin = 13.2787926259635 | erot = 8.6272346515121 | epot = -71.8394639866604 | etot = -49.9334367091848 +970000 ekin = 13.0511641583548 | erot = 8.5351728251111 | epot = -71.5197736918128 | etot = -49.9334367083469 +971000 ekin = 12.790835500682 | erot = 8.45057810222288 | epot = -71.1748503095307 | etot = -49.9334367066258 +972000 ekin = 12.5173507601806 | erot = 8.38683939062077 | epot = -70.8376268546144 | etot = -49.933436703813 +973000 ekin = 12.2569030872258 | erot = 8.36165046190401 | epot = -70.5519902501752 | etot = -49.9334367010454 +974000 ekin = 12.0353982668027 | erot = 8.39463180026175 | epot = -70.3634667673624 | etot = -49.933436700298 +975000 ekin = 11.8648555977054 | erot = 8.50590727188915 | epot = -70.3041995676637 | etot = -49.9334366980691 +976000 ekin = 11.7661195446294 | erot = 8.70975852592755 | epot = -70.4093147672376 | etot = -49.9334366966806 +977000 ekin = 11.7571606517114 | erot = 9.01267063325535 | epot = -70.7032679815678 | etot = -49.933436696601 +978000 ekin = 11.845389677532 | erot = 9.41117900038229 | epot = -71.1900053760384 | etot = -49.9334366981241 +979000 ekin = 12.0246267634795 | erot = 9.89054975636928 | epot = -71.8486132217867 | etot = -49.9334367019379 +980000 ekin = 12.2724364415925 | erot = 10.4232069351304 | epot = -72.6290800834547 | etot = -49.9334367067319 +981000 ekin = 12.5527115600464 | erot = 10.9725890066009 | epot = -73.4587372787754 | etot = -49.9334367121281 +982000 ekin = 12.8238225598972 | erot = 11.4997645673148 | epot = -74.2570238444359 | etot = -49.9334367172239 +983000 ekin = 13.045203571924 | erot = 11.9687211335461 | epot = -74.9473614266356 | etot = -49.9334367211654 +984000 ekin = 13.1839520713158 | erot = 12.3525268370734 | epot = -75.4699156317595 | etot = -49.9334367233703 +985000 ekin = 13.2192870396381 | erot = 12.6377038113229 | epot = -75.7904275746255 | etot = -49.9334367236645 +986000 ekin = 13.1441636152014 | erot = 12.8254874258286 | epot = -75.9030877633242 | etot = -49.9334367222941 +987000 ekin = 12.9766251566426 | erot = 12.9392834379791 | epot = -75.8493453138261 | etot = -49.9334367192044 +988000 ekin = 12.7467127334457 | erot = 13.0092102946402 | epot = -75.689359745868 | etot = -49.9334367177821 +989000 ekin = 12.4647507864812 | erot = 13.0461973424281 | epot = -75.4443848452174 | etot = -49.933436716308 +990000 ekin = 12.1432494339013 | erot = 13.0601008151106 | epot = -75.1367869639831 | etot = -49.9334367149712 +991000 ekin = 11.795493288751 | erot = 13.0588078295985 | epot = -74.7877378321365 | etot = -49.933436713787 +992000 ekin = 11.4345194694535 | erot = 13.0486939332186 | epot = -74.4166501153588 | etot = -49.9334367126867 +993000 ekin = 11.0720454472705 | erot = 13.0357017586968 | epot = -74.0411839179347 | etot = -49.9334367119674 +994000 ekin = 10.7167466984444 | erot = 13.0266560979782 | epot = -73.6768395070751 | etot = -49.9334367106526 +995000 ekin = 10.3805428790882 | erot = 13.0301107637155 | epot = -73.3440903524007 | etot = -49.933436709597 +996000 ekin = 10.0742873843687 | erot = 13.0528189026738 | epot = -73.0605429959124 | etot = -49.9334367088698 +997000 ekin = 9.80713376389113 | erot = 13.0983026561973 | epot = -72.8388731285729 | etot = -49.9334367084844 +998000 ekin = 9.58681345291487 | erot = 13.1663837795911 | epot = -72.68663394091 | etot = -49.9334367084041 +999000 ekin = 9.41957302295624 | erot = 13.2537863500049 | epot = -72.6067960815235 | etot = -49.9334367085624 +1000000 ekin = 9.30950418584537 | erot = 13.3558388696135 | epot = -72.5987797643175 | etot = -49.9334367088586 + 1000000 347.01619 -80.374455 7.7756755 -63.289276 0.11518501 39304000 +Loop time of 19.3079 on 1 procs for 1000000 steps with 10 atoms + +Performance: 76.341 ns/day, 0.314 hours/ns, 51792.277 timesteps/s, 517.923 katom-step/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 | 15.904 | 15.904 | 15.904 | 0.0 | 82.37 +Bond | 0.68326 | 0.68326 | 0.68326 | 0.0 | 3.54 +Neigh | 0.011182 | 0.011182 | 0.011182 | 0.0 | 0.06 +Comm | 0.45393 | 0.45393 | 0.45393 | 0.0 | 2.35 +Output | 0.12567 | 0.12567 | 0.12567 | 0.0 | 0.65 +Modify | 1.6705 | 1.6705 | 1.6705 | 0.0 | 8.65 +Other | | 0.459 | | | 2.38 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:19 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.4 new file mode 100644 index 0000000000..36678a7103 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.4 @@ -0,0 +1,1186 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + 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 = 0.011 seconds + +set atom * mass 315.8376 +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 * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, 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 48.03269686950012 (../comm.cpp:739) +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.3220946463646 | etot = -49.9334369948335 +Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -79.708623 6.3865285 -66.715222 -0.044062421 39304000 +1000 ekin = 6.41530681673929 | erot = 17.3249659795569 | epot = -73.6737097924629 | etot = -49.9334369961667 +2000 ekin = 6.27960997228423 | erot = 17.8454841526973 | epot = -74.05853112287 | etot = -49.9334369978885 +3000 ekin = 6.20339572000352 | erot = 18.3141946085155 | epot = -74.4510273282075 | etot = -49.9334369996885 +4000 ekin = 6.18541696870782 | erot = 18.7042662877837 | epot = -74.8231202577463 | etot = -49.9334370012548 +5000 ekin = 6.22079685461306 | erot = 18.9945001618931 | epot = -75.1487340188922 | etot = -49.9334370023861 +6000 ekin = 6.30238619195777 | erot = 19.1711640282347 | epot = -75.4069872232163 | etot = -49.9334370030238 +7000 ekin = 6.42181744516986 | erot = 19.2282392613115 | epot = -75.5834937096766 | etot = -49.9334370031952 +8000 ekin = 6.5702083768984 | erot = 19.1666965396847 | epot = -75.6703419195626 | etot = -49.9334370029795 +9000 ekin = 6.73869975295019 | erot = 18.9934225090913 | epot = -75.6655592644382 | etot = -49.9334370023967 +10000 ekin = 6.91896362918064 | erot = 18.7204828414678 | epot = -75.5728834721416 | etot = -49.9334370014931 +11000 ekin = 7.10364142561699 | erot = 18.3641504994902 | epot = -75.4012289254602 | etot = -49.933437000353 +12000 ekin = 7.28657388923069 | erot = 17.9433928027823 | epot = -75.1634036911464 | etot = -49.9334369991334 +13000 ekin = 7.46274124826284 | erot = 17.4778556704804 | epot = -74.8740339167284 | etot = -49.9334369979851 +14000 ekin = 7.62796631031656 | erot = 16.9857943782326 | epot = -74.5471976856216 | etot = -49.9334369970725 +15000 ekin = 7.77853508999258 | erot = 16.4826987969592 | epot = -74.1946708831611 | etot = -49.9334369962093 +16000 ekin = 7.91091226447451 | erot = 15.981020277991 | epot = -73.8253695379249 | etot = -49.9334369954594 +17000 ekin = 8.02167864528847 | erot = 15.4888629495766 | epot = -73.4439785905244 | etot = -49.9334369956593 +18000 ekin = 8.10771648329903 | erot = 15.008533029888 | epot = -73.0496865092429 | etot = -49.9334369960558 +19000 ekin = 8.16663757201158 | erot = 14.5368419756958 | epot = -72.6369165441965 | etot = -49.9334369964891 +20000 ekin = 8.19737361822104 | erot = 14.0694735170676 | epot = -72.2002841320789 | etot = -49.9334369967902 +21000 ekin = 8.20084032637754 | erot = 13.6028244433723 | epot = -71.7371017665571 | etot = -49.9334369968072 +22000 ekin = 8.1805815181168 | erot = 13.1355858369991 | epot = -71.2496043515424 | etot = -49.9334369964266 +23000 ekin = 8.14330066835297 | erot = 12.6698318997775 | epot = -70.7465695637177 | etot = -49.9334369955872 +24000 ekin = 8.09918346860535 | erot = 12.2114790537767 | epot = -70.2440995166721 | etot = -49.93343699429 +25000 ekin = 8.06188796651938 | erot = 11.7700779899391 | epot = -69.7654029490675 | etot = -49.933436992609 +26000 ekin = 8.04803038217834 | erot = 11.357977539424 | epot = -69.33944491229 | etot = -49.9334369906877 +27000 ekin = 8.07613224077707 | erot = 10.9889629668064 | epot = -68.998532196341 | etot = -49.9334369887575 +28000 ekin = 8.16468286004791 | erot = 10.6764628926904 | epot = -68.7745827398671 | etot = -49.9334369871288 +29000 ekin = 8.32943276357079 | erot = 10.4314466403617 | epot = -68.6943163900876 | etot = -49.9334369861551 +30000 ekin = 8.58019899558199 | erot = 10.260206659823 | epot = -68.7738426415876 | etot = -49.9334369861826 +31000 ekin = 8.91780959359444 | erot = 10.1623429442233 | epot = -69.0135895252616 | etot = -49.9334369874438 +32000 ekin = 9.33207993074349 | erot = 10.1294239012754 | epot = -69.3949408219821 | etot = -49.9334369899632 +33000 ekin = 9.80167373728768 | erot = 10.1460133617211 | epot = -69.8811240921776 | etot = -49.9334369931688 +34000 ekin = 10.2962557037706 | erot = 10.19068089918 | epot = -70.4203736002094 | etot = -49.9334369972588 +35000 ekin = 10.7808236402999 | erot = 10.2363285925372 | epot = -70.9505892339942 | etot = -49.9334370011571 +36000 ekin = 11.2209991001432 | erot = 10.257302089331 | epot = -71.4117381937028 | etot = -49.9334370042287 +37000 ekin = 11.5878770725917 | erot = 10.2339202958504 | epot = -71.7552343744939 | etot = -49.9334370060518 +38000 ekin = 11.8612836540736 | erot = 10.1555553859577 | epot = -71.950276046544 | etot = -49.9334370065127 +39000 ekin = 12.0309099424595 | erot = 10.0214706213648 | epot = -71.9858175696097 | etot = -49.9334370057854 +40000 ekin = 12.0955556066678 | erot = 9.83943808382871 | epot = -71.8684306947129 | etot = -49.9334370042163 +41000 ekin = 12.0612052446572 | erot = 9.62294084167507 | epot = -71.6175830885253 | etot = -49.933437002193 +42000 ekin = 11.9387239948139 | erot = 9.3880504986014 | epot = -71.2602114934566 | etot = -49.9334370000413 +43000 ekin = 11.7417170850614 | erot = 9.15084162780846 | epot = -70.8259957108614 | etot = -49.9334369979915 +44000 ekin = 11.4847881034978 | erot = 8.92568438359842 | epot = -70.3439094834559 | etot = -49.9334369963596 +45000 ekin = 11.1822274471284 | erot = 8.72337977254347 | epot = -69.8390442145235 | etot = -49.9334369948517 +46000 ekin = 10.8470862022816 | erot = 8.55290687697248 | epot = -69.3334300728901 | etot = -49.933436993636 +47000 ekin = 10.4905994457583 | erot = 8.42173082249849 | epot = -68.8457672609562 | etot = -49.9334369926993 +48000 ekin = 10.1219833658012 | erot = 8.33574076580837 | epot = -68.3911611236 | etot = -49.9334369919904 +49000 ekin = 9.74860996203969 | erot = 8.29978137994426 | epot = -67.9818283334184 | etot = -49.9334369914345 +50000 ekin = 9.37652878061875 | erot = 8.31814298294648 | epot = -67.6281087545144 | etot = -49.9334369909492 +51000 ekin = 9.01124628424343 | erot = 8.39494797706957 | epot = -67.3396312517654 | etot = -49.9334369904523 +52000 ekin = 8.65861585992093 | erot = 8.53436345461208 | epot = -67.1264163044142 | etot = -49.9334369898812 +53000 ekin = 8.32565221212344 | erot = 8.74055503681526 | epot = -66.9996442381329 | etot = -49.9334369891942 +54000 ekin = 8.02107164181809 | erot = 9.01735593163973 | epot = -66.9718645619411 | etot = -49.9334369884833 +55000 ekin = 7.75537320775462 | erot = 9.36712982138605 | epot = -67.0559400169796 | etot = -49.9334369878389 +56000 ekin = 7.54033857900942 | erot = 9.78947615586586 | epot = -67.2632517223114 | etot = -49.9334369874361 +57000 ekin = 7.38797148977917 | erot = 10.2796726902733 | epot = -67.6010811675149 | etot = -49.9334369874624 +58000 ekin = 7.30907596761402 | erot = 10.8272746456742 | epot = -68.0697876013507 | etot = -49.9334369880625 +59000 ekin = 7.31183154532636 | erot = 11.4154638702661 | epot = -68.6607324048665 | etot = -49.9334369892741 +60000 ekin = 7.40073708729479 | erot = 12.0215350766975 | epot = -69.3557091550139 | etot = -49.9334369910216 +61000 ekin = 7.57612697427766 | erot = 12.6184730514594 | epot = -70.1280370189406 | etot = -49.9334369932036 +62000 ekin = 7.8342108583589 | erot = 13.1768169062561 | epot = -70.9444647601208 | etot = -49.9334369955058 +63000 ekin = 8.16736345530089 | erot = 13.6689818833246 | epot = -71.7697823361867 | etot = -49.9334369975612 +64000 ekin = 8.56437270810078 | erot = 14.0716865201625 | epot = -72.5694962279854 | etot = -49.9334369997221 +65000 ekin = 9.01149485546011 | erot = 14.3654371918505 | epot = -73.3103690488105 | etot = -49.9334370014999 +66000 ekin = 9.49327902441941 | erot = 14.5383989863992 | epot = -73.9651150135817 | etot = -49.9334370027631 +67000 ekin = 9.99325449815986 | erot = 14.5878691516405 | epot = -74.5145606532531 | etot = -49.9334370034528 +68000 ekin = 10.4944771426622 | erot = 14.5206532270615 | epot = -74.948567373322 | etot = -49.9334370035983 +69000 ekin = 10.9798545698917 | erot = 14.3522752904598 | epot = -75.2655668636716 | etot = -49.9334370033201 +70000 ekin = 11.4322492583878 | erot = 14.1050236216671 | epot = -75.4707098828618 | etot = -49.9334370028069 +71000 ekin = 11.8344774050134 | erot = 13.8051158639594 | epot = -75.5730302711307 | etot = -49.9334370021578 +72000 ekin = 12.1694138303332 | erot = 13.4802146493522 | epot = -75.5830654819262 | etot = -49.9334370022408 +73000 ekin = 12.4176450109607 | erot = 13.1540122377608 | epot = -75.5050942510592 | etot = -49.9334370023378 +74000 ekin = 12.5615004066018 | erot = 12.8442480530367 | epot = -75.3391854623124 | etot = -49.933437002674 +75000 ekin = 12.5860719279478 | erot = 12.562689044198 | epot = -75.0821979751978 | etot = -49.933437003052 +76000 ekin = 12.4812201739633 | erot = 12.3157495780673 | epot = -74.7304067552178 | etot = -49.9334370031873 +77000 ekin = 12.2439814422801 | erot = 12.1061362624676 | epot = -74.2835547075523 | etot = -49.9334370028045 +78000 ekin = 11.8805929734483 | erot = 11.9347890944405 | epot = -73.7488190696183 | etot = -49.9334370017295 +79000 ekin = 11.4075131435635 | erot = 11.8023493789708 | epot = -73.1432995224905 | etot = -49.9334369999562 +80000 ekin = 10.8509854812388 | erot = 11.7096658028851 | epot = -72.4940882817783 | etot = -49.9334369976544 +81000 ekin = 10.2450327503608 | erot = 11.6573342346719 | epot = -71.8358039801533 | etot = -49.9334369951206 +82000 ekin = 9.62812700027457 | erot = 11.644682992636 | epot = -71.2062469856184 | etot = -49.9334369927079 +83000 ekin = 9.03903873930655 | erot = 11.6687532921639 | epot = -70.6412290222223 | etot = -49.9334369907519 +84000 ekin = 8.51249186343722 | erot = 11.7236867864151 | epot = -70.1696156393608 | etot = -49.9334369895085 +85000 ekin = 8.07528521987733 | erot = 11.8007513441363 | epot = -69.8094735531452 | etot = -49.9334369891315 +86000 ekin = 7.74350481028739 | erot = 11.8889057330318 | epot = -69.5658475329519 | etot = -49.9334369896328 +87000 ekin = 7.52120913163793 | erot = 11.975832499678 | epot = -69.430478622622 | etot = -49.9334369913061 +88000 ekin = 7.39850764773335 | erot = 12.0479648689083 | epot = -69.3799095098062 | etot = -49.9334369931645 +89000 ekin = 7.35699193773619 | erot = 12.0941781544029 | epot = -69.3846070872476 | etot = -49.9334369951085 +90000 ekin = 7.37367999758402 | erot = 12.1080231759507 | epot = -69.4151401703062 | etot = -49.9334369967714 +91000 ekin = 7.42410695857778 | erot = 12.0887796846338 | epot = -69.446323641096 | etot = -49.9334369978845 +92000 ekin = 7.48574151827156 | erot = 12.0420649822326 | epot = -69.4612434988335 | etot = -49.9334369983294 +93000 ekin = 7.54037118988228 | erot = 11.9791807163959 | epot = -69.4529889044482 | etot = -49.93343699817 +94000 ekin = 7.57533062469049 | erot = 11.9152823419618 | epot = -69.4240499641718 | etot = -49.9334369975195 +95000 ekin = 7.58377941253808 | erot = 11.8670735491572 | epot = -69.3842899582996 | etot = -49.9334369966043 +96000 ekin = 7.56434675210422 | erot = 11.8500107777805 | epot = -69.3477945255106 | etot = -49.9334369956259 +97000 ekin = 7.52038731169894 | erot = 11.8759317072194 | epot = -69.3297560136805 | etot = -49.9334369947621 +98000 ekin = 7.45894830728087 | erot = 11.9513447834679 | epot = -69.3437300849067 | etot = -49.9334369941579 +99000 ekin = 7.38944511010944 | erot = 12.0764734057251 | epot = -69.3993555097658 | etot = -49.9334369939312 +100000 ekin = 7.322056358276 | erot = 12.2450152227781 | epot = -69.5005085752273 | etot = -49.9334369941732 +101000 ekin = 7.2659713862008 | erot = 12.4445407770094 | epot = -69.6439491581379 | etot = -49.9334369949278 +102000 ekin = 7.22778180819611 | erot = 12.6574945089325 | epot = -69.818713313292 | etot = -49.9334369961634 +103000 ekin = 7.21040494123171 | erot = 12.8628067179968 | epot = -70.006648656982 | etot = -49.9334369977535 +104000 ekin = 7.21287832486941 | erot = 13.0381084092492 | epot = -70.1844237335836 | etot = -49.9334369994651 +105000 ekin = 7.23115719659506 | erot = 13.1624311874576 | epot = -70.3270253850466 | etot = -49.9334370009939 +106000 ekin = 7.25975107867358 | erot = 13.2191029175818 | epot = -70.4122909982778 | etot = -49.9334370020224 +107000 ekin = 7.29377758656457 | erot = 13.1984000366854 | epot = -70.4256146255391 | etot = -49.9334370022891 +108000 ekin = 7.33090314151363 | erot = 13.0994774135691 | epot = -70.3638175567312 | etot = -49.9334370016485 +109000 ekin = 7.37271454696832 | erot = 12.9312031783744 | epot = -70.2373547254377 | etot = -49.9334370000949 +110000 ekin = 7.42526209058281 | erot = 12.711738044779 | epot = -70.0704371331208 | etot = -49.9334369977591 +111000 ekin = 7.49872514941511 | erot = 12.4669230054364 | epot = -69.8990851497386 | etot = -49.933436994887 +112000 ekin = 7.6062879627992 | erot = 12.2276899311212 | epot = -69.7674148857309 | etot = -49.9334369918105 +113000 ekin = 7.76235901185229 | erot = 12.0267610902733 | epot = -69.7225570910465 | etot = -49.9334369889209 +114000 ekin = 7.98027485026616 | erot = 11.8949023522823 | epot = -69.808614189192 | etot = -49.9334369866436 +115000 ekin = 8.2704585193024 | erot = 11.8569578160181 | epot = -70.0608533199963 | etot = -49.9334369846758 +116000 ekin = 8.64333470390486 | erot = 11.9273725250457 | epot = -70.5041442140755 | etot = -49.9334369851249 +117000 ekin = 9.09183845377655 | erot = 12.1082448162811 | epot = -71.1335202571235 | etot = -49.9334369870659 +118000 ekin = 9.59711279490033 | erot = 12.3880852370701 | epot = -71.9186350224172 | etot = -49.9334369904468 +119000 ekin = 10.1316662415153 | erot = 12.74207779554 | epot = -72.8071810320444 | etot = -49.9334369949891 +120000 ekin = 10.6612602592481 | erot = 13.1344486371318 | epot = -73.7291458965934 | etot = -49.9334370002134 +121000 ekin = 11.148005722412 | erot = 13.5226300221746 | epot = -74.6040727500954 | etot = -49.9334370055088 +122000 ekin = 11.5541779480631 | erot = 13.8626563199417 | epot = -75.3502712782397 | etot = -49.9334370102349 +123000 ekin = 11.8461299089241 | erot = 14.1149357811298 | epot = -75.8945027038806 | etot = -49.9334370138267 +124000 ekin = 11.9977139994329 | erot = 14.2494171746175 | epot = -76.1805681899331 | etot = -49.9334370158828 +125000 ekin = 11.9927642881899 | erot = 14.2492577098997 | epot = -76.1754590143128 | etot = -49.9334370162232 +126000 ekin = 11.8263836634452 | erot = 14.1123955938873 | epot = -75.8722162722329 | etot = -49.9334370149003 +127000 ekin = 11.5049845403649 | erot = 13.8508742683772 | epot = -75.2892958209092 | etot = -49.9334370121672 +128000 ekin = 11.0452237618945 | erot = 13.4882380040385 | epot = -74.4668987743425 | etot = -49.9334370084095 +129000 ekin = 10.4721243932035 | erot = 13.055683661164 | epot = -73.4612450584331 | etot = -49.9334370040656 +130000 ekin = 9.81675568763856 | erot = 12.5878092612803 | epot = -72.3380019484663 | etot = -49.9334369995474 +131000 ekin = 9.11382601709968 | erot = 12.1187210112522 | epot = -71.1659840235457 | etot = -49.9334369951938 +132000 ekin = 8.39944191100492 | erot = 11.679004618051 | epot = -70.011883520309 | etot = -49.9334369912532 +133000 ekin = 7.70914257803012 | erot = 11.2937451501993 | epot = -68.9363247161207 | etot = -49.9334369878913 +134000 ekin = 7.07599885278128 | erot = 10.9811951880495 | epot = -67.9906310260697 | etot = -49.9334369852389 +135000 ekin = 6.52777388754206 | erot = 10.7509607972615 | epot = -67.2121716681485 | etot = -49.933436983345 +136000 ekin = 6.08771006340462 | erot = 10.6081410500055 | epot = -66.6292880956454 | etot = -49.9334369822353 +137000 ekin = 5.77298785581516 | erot = 10.5523726041987 | epot = -66.2587974419487 | etot = -49.9334369819349 +138000 ekin = 5.59354954718529 | erot = 10.5779497433295 | epot = -66.1049362729407 | etot = -49.9334369824259 +139000 ekin = 5.55166881072998 | erot = 10.6745917743567 | epot = -66.1596975687106 | etot = -49.9334369836239 +140000 ekin = 5.64223691297579 | erot = 10.8284932797374 | epot = -66.4041671780796 | etot = -49.9334369853664 +141000 ekin = 5.85383891387505 | erot = 11.0237191850698 | epot = -66.8109950863703 | etot = -49.9334369874254 +142000 ekin = 6.17049552359149 | erot = 11.2439004345761 | epot = -67.3478329477066 | etot = -49.933436989539 +143000 ekin = 6.57375238284809 | erot = 11.4740276162647 | epot = -67.9812169905853 | etot = -49.9334369914725 +144000 ekin = 7.04468895169033 | erot = 11.7019940751322 | epot = -68.6801200198881 | etot = -49.9334369930656 +145000 ekin = 7.56544773358706 | erot = 11.9199568354522 | epot = -69.4188415632316 | etot = -49.9334369941924 +146000 ekin = 8.12004953046454 | erot = 12.123969163162 | epot = -70.1774556887221 | etot = -49.9334369950955 +147000 ekin = 8.69445128023948 | erot = 12.3121155932534 | epot = -70.9400038693254 | etot = -49.9334369958325 +148000 ekin = 9.27603993875062 | erot = 12.4837480427576 | epot = -71.6932249780923 | etot = -49.9334369965841 +149000 ekin = 9.85285670508485 | erot = 12.6377352950194 | epot = -72.4240289976089 | etot = -49.9334369975047 +150000 ekin = 10.4128357127072 | erot = 12.7710161831508 | epot = -73.1172888945396 | etot = -49.9334369986815 +151000 ekin = 10.9432663251803 | erot = 12.8778265161423 | epot = -73.7545298414587 | etot = -49.9334370001361 +152000 ekin = 11.4305853782892 | erot = 12.9496878240658 | epot = -74.3137102041548 | etot = -49.9334370017999 +153000 ekin = 11.8605190183265 | erot = 12.9761831588428 | epot = -74.7701391807241 | etot = -49.9334370035548 +154000 ekin = 12.2185434955921 | erot = 12.9462452354448 | epot = -75.0982257362863 | etot = -49.9334370052494 +155000 ekin = 12.4906128205087 | erot = 12.8496668717348 | epot = -75.2737166989638 | etot = -49.9334370067203 +156000 ekin = 12.664106472584 | erot = 12.678591943177 | epot = -75.2761354235672 | etot = -49.9334370078063 +157000 ekin = 12.7289594615924 | erot = 12.428816011443 | epot = -75.0912124813881 | etot = -49.9334370083527 +158000 ekin = 12.6789226204106 | erot = 12.1008375004898 | epot = -74.7131971291158 | etot = -49.9334370082154 +159000 ekin = 12.5128394530718 | erot = 11.7006734245208 | epot = -74.1469498848699 | etot = -49.9334370072773 +160000 ekin = 12.2357211071557 | erot = 11.2404384839233 | epot = -73.4095965965482 | etot = -49.9334370054692 +161000 ekin = 11.8593038686449 | erot = 10.7386616356043 | epot = -72.5314025070556 | etot = -49.9334370028064 +162000 ekin = 11.4017680282977 | erot = 10.2201339236164 | epot = -71.5553389513352 | etot = -49.9334369994211 +163000 ekin = 10.88644732987 | erot = 9.71510625265559 | epot = -70.5349905780812 | etot = -49.9334369955556 +164000 ekin = 10.33963910701 | erot = 9.25770793159798 | epot = -69.5307840301534 | etot = -49.9334369915454 +165000 ekin = 9.78791680576748 | erot = 8.8835941059127 | epot = -68.6049478994392 | etot = -49.933436987759 +166000 ekin = 9.25550622083465 | erot = 8.62702487817599 | epot = -67.8159680835511 | etot = -49.9334369845404 +167000 ekin = 8.76224456450581 | erot = 8.51776140061082 | epot = -67.2134429472669 | etot = -49.9334369821503 +168000 ekin = 8.32243639262484 | erot = 8.57826893241354 | epot = -66.8341423057719 | etot = -49.9334369807335 +169000 ekin = 7.9446556639145 | erot = 8.82168625048316 | epot = -66.699778894715 | etot = -49.9334369803174 +170000 ekin = 7.63232945982093 | erot = 9.25084013989535 | epot = -66.8166065805391 | etot = -49.9334369808228 +171000 ekin = 7.38529238380379 | erot = 9.85836147101584 | epot = -67.1770908361324 | etot = -49.9334369813128 +172000 ekin = 7.20610015415057 | erot = 10.6270836243962 | epot = -67.7666207622371 | etot = -49.9334369836903 +173000 ekin = 7.08749525316268 | erot = 11.5302525574972 | epot = -68.5511847971476 | etot = -49.9334369864877 +174000 ekin = 7.01847526595191 | erot = 12.5352232664804 | epot = -69.4871355219876 | etot = -49.9334369895554 +175000 ekin = 6.98770800219735 | erot = 13.605633679255 | epot = -70.5267786742242 | etot = -49.9334369927719 +176000 ekin = 6.98383597857994 | erot = 14.7031290903724 | epot = -71.6204020649806 | etot = -49.9334369960282 +177000 ekin = 6.99559888535214 | erot = 15.7890361276414 | epot = -72.7180720122036 | etot = -49.9334369992101 +178000 ekin = 7.01192097920841 | erot = 16.8261106927733 | epot = -73.7714686741622 | etot = -49.9334370021805 +179000 ekin = 7.02209184958747 | erot = 17.7804349003838 | epot = -74.7359637547517 | etot = -49.9334370047804 +180000 ekin = 7.01611155413849 | erot = 18.6234022668462 | epot = -75.5729508278298 | etot = -49.9334370068452 +181000 ekin = 6.98519719010516 | erot = 19.3335567490869 | epot = -76.2521909474295 | etot = -49.9334370082374 +182000 ekin = 6.9223854452692 | erot = 19.8970971418332 | epot = -76.7529195977591 | etot = -49.9334370106567 +183000 ekin = 6.82227592542438 | erot = 20.2982684170465 | epot = -77.0539813535525 | etot = -49.9334370110816 +184000 ekin = 6.68055376616976 | erot = 20.5336568135067 | epot = -77.1476475904173 | etot = -49.9334370107408 +185000 ekin = 6.49623294825599 | erot = 20.6104471437544 | epot = -77.0401171017128 | etot = -49.9334370097024 +186000 ekin = 6.27250921535801 | erot = 20.5422446873305 | epot = -76.7481909107551 | etot = -49.9334370080666 +187000 ekin = 6.01720154751183 | erot = 20.3471328407261 | epot = -76.2977713941873 | etot = -49.9334370059494 +188000 ekin = 5.7428668471506 | erot = 20.0458090594948 | epot = -75.7221129101201 | etot = -49.9334370034747 +189000 ekin = 5.46641873149775 | erot = 19.6593652976528 | epot = -75.0592210301642 | etot = -49.9334370010136 +190000 ekin = 5.20811212014886 | erot = 19.2080076862166 | epot = -74.3495568046827 | etot = -49.9334369983173 +191000 ekin = 4.98983337888141 | erot = 18.7117448291905 | epot = -73.6350152038298 | etot = -49.9334369957578 +192000 ekin = 4.83291851070435 | erot = 18.1889644778759 | epot = -72.955319982097 | etot = -49.9334369935167 +193000 ekin = 4.75584764391792 | erot = 17.6560155879512 | epot = -72.3453002236052 | etot = -49.9334369917361 +194000 ekin = 4.77223428975689 | erot = 17.1270435377798 | epot = -71.8327148180384 | etot = -49.9334369905017 +195000 ekin = 4.88948018808209 | erot = 16.6140592370673 | epot = -71.4369764149727 | etot = -49.9334369898233 +196000 ekin = 5.1083005979096 | erot = 16.1271747421851 | epot = -71.1689123297459 | etot = -49.9334369896512 +197000 ekin = 5.42311350133068 | erot = 15.674884801262 | epot = -71.0314352924916 | etot = -49.933436989899 +198000 ekin = 5.82310186418107 | erot = 15.2642611342814 | epot = -71.0207999889298 | etot = -49.9334369904673 +199000 ekin = 6.29365371082805 | erot = 14.9009682645996 | epot = -71.1280589666941 | etot = -49.9334369912664 +200000 ekin = 6.81787606879851 | erot = 14.5890840258075 | epot = -71.3403970868364 | etot = -49.9334369922304 +201000 ekin = 7.37794822150743 | erot = 14.3307857988509 | epot = -71.6421710136744 | etot = -49.933436993316 +202000 ekin = 7.95618720633342 | erot = 14.1260142258902 | epot = -72.0156384267153 | etot = -49.9334369944917 +203000 ekin = 8.53580140319792 | erot = 13.9722340620959 | epot = -72.4414724610271 | etot = -49.9334369957333 +204000 ekin = 9.1013769071154 | erot = 13.8643800543676 | epot = -72.8991939584938 | etot = -49.9334369970108 +205000 ekin = 9.63916729956859 | erot = 13.7950217250069 | epot = -73.3676260228673 | etot = -49.9334369982918 +206000 ekin = 10.1372494437245 | erot = 13.7547335571626 | epot = -73.8254200004241 | etot = -49.9334369995371 +207000 ekin = 10.5855843060159 | erot = 13.732603634447 | epot = -74.2516249411828 | etot = -49.9334370007199 +208000 ekin = 10.9759973534393 | erot = 13.7167490933392 | epot = -74.6261834485772 | etot = -49.9334370017987 +209000 ekin = 11.3020857284123 | erot = 13.6950342848359 | epot = -74.9305570159944 | etot = -49.9334370027462 +210000 ekin = 11.5590623102108 | erot = 13.6557304747726 | epot = -75.1482297885199 | etot = -49.9334370035364 +211000 ekin = 11.743555457024 | erot = 13.5881804316489 | epot = -75.2651728928179 | etot = -49.933437004145 +212000 ekin = 11.8533937432503 | erot = 13.4834670393962 | epot = -75.270297787206 | etot = -49.9334370045595 +213000 ekin = 11.8874054379687 | erot = 13.3351971168144 | epot = -75.1560395594899 | etot = -49.9334370047068 +214000 ekin = 11.8452570406685 | erot = 13.1395898321956 | epot = -74.9182838775613 | etot = -49.9334370046972 +215000 ekin = 11.7273549851568 | erot = 12.8956103790904 | epot = -74.5564023687323 | etot = -49.9334370044851 +216000 ekin = 11.5348514637298 | erot = 12.605158514261 | epot = -74.0734469820868 | etot = -49.9334370040961 +217000 ekin = 11.2698546386884 | erot = 12.2726360414478 | epot = -73.4759276836672 | etot = -49.9334370035311 +218000 ekin = 10.9360036470615 | erot = 11.9044881932645 | epot = -72.7739288430555 | etot = -49.9334370027295 +219000 ekin = 10.5395729894702 | erot = 11.5091078937322 | epot = -71.9821178847381 | etot = -49.9334370015357 +220000 ekin = 10.0911390958365 | erot = 11.097411340783 | epot = -71.1219874363391 | etot = -49.9334369997196 +221000 ekin = 9.60752759203356 | erot = 10.684023153567 | epot = -70.2249877426707 | etot = -49.9334369970702 +222000 ekin = 9.11332798616405 | erot = 10.2884385364035 | epot = -69.3352035161119 | etot = -49.9334369935443 +223000 ekin = 8.64094443085355 | erot = 9.93507521512118 | epot = -68.5094566353803 | etot = -49.9334369894056 +224000 ekin = 8.22827965337653 | erot = 9.65121040808823 | epot = -67.8129270467273 | etot = -49.9334369852625 +225000 ekin = 7.91390905933529 | erot = 9.46258313917753 | epot = -67.3099291804794 | etot = -49.9334369819666 +226000 ekin = 7.73074804872638 | erot = 9.38753011757455 | epot = -67.0517151464751 | etot = -49.9334369801742 +227000 ekin = 7.70009206552171 | erot = 9.4324347945387 | epot = -67.0659638404016 | etot = -49.9334369803412 +228000 ekin = 7.82788964264835 | erot = 9.58936456547093 | epot = -67.3506911902285 | etot = -49.9334369821092 +229000 ekin = 8.10285729534043 | erot = 9.84056039016023 | epot = -67.8768546713549 | etot = -49.9334369858542 +230000 ekin = 8.50059317628882 | erot = 10.1544474914874 | epot = -68.5884776580934 | etot = -49.9334369903171 +231000 ekin = 8.98918217097634 | erot = 10.493400619592 | epot = -69.4160197853296 | etot = -49.9334369947613 +232000 ekin = 9.53377851904336 | erot = 10.8217737548996 | epot = -70.2889892725803 | etot = -49.9334369986374 +233000 ekin = 10.1004633099891 | erot = 11.1105033366884 | epot = -71.1444036483339 | etot = -49.9334370016564 +234000 ekin = 10.6586122559862 | erot = 11.3394799941965 | epot = -71.9315292539587 | etot = -49.933437003776 +235000 ekin = 11.1819014328112 | erot = 11.4977277745786 | epot = -72.6130662125045 | etot = -49.9334370051147 +236000 ekin = 11.6484473656533 | erot = 11.5820119850548 | epot = -73.1638963565605 | etot = -49.9334370058524 +237000 ekin = 12.0359802131753 | erot = 11.595355433837 | epot = -73.5647726545008 | etot = -49.9334370074885 +238000 ekin = 12.321983609933 | erot = 11.5429422765438 | epot = -73.7983628944137 | etot = -49.933437007937 +239000 ekin = 12.492974786631 | erot = 11.42978605616 | epot = -73.8561978508056 | etot = -49.9334370080146 +240000 ekin = 12.5412393847428 | erot = 11.2618516717058 | epot = -73.7365280640612 | etot = -49.9334370076126 +241000 ekin = 12.4660778052252 | erot = 11.0462123362375 | epot = -73.4457271480702 | etot = -49.9334370066076 +242000 ekin = 12.2750005609619 | erot = 10.7914527512376 | epot = -72.9998903170934 | etot = -49.9334370048939 +243000 ekin = 11.9845096947873 | erot = 10.5081603107655 | epot = -72.4261070080154 | etot = -49.9334370024626 +244000 ekin = 11.6199359047039 | erot = 10.2090471828725 | epot = -71.7624200869645 | etot = -49.933436999388 +245000 ekin = 11.2141782120092 | erot = 9.90860612972013 | epot = -71.0562213376399 | etot = -49.9334369959106 +246000 ekin = 10.8049800665009 | erot = 9.62226262065073 | epot = -70.360679679554 | etot = -49.9334369924023 +247000 ekin = 10.4306724668839 | erot = 9.36498469828511 | epot = -69.729094154468 | etot = -49.933436989299 +248000 ekin = 10.1252005658391 | erot = 9.14967551152671 | epot = -69.2083130643951 | etot = -49.9334369870293 +249000 ekin = 9.91424863501444 | erot = 8.9857076584 | epot = -68.8333932790425 | etot = -49.933436985628 +250000 ekin = 9.81343088345104 | erot = 8.87752109616643 | epot = -68.62438896557 | etot = -49.9334369859525 +251000 ekin = 9.81990124695394 | erot = 8.82321712561625 | epot = -68.5765553598928 | etot = -49.9334369873226 +252000 ekin = 9.91845576761142 | erot = 8.81663197784687 | epot = -68.6685247348587 | etot = -49.9334369894004 +253000 ekin = 10.0857195322889 | erot = 8.84890482128012 | epot = -68.8680613453592 | etot = -49.9334369917902 +254000 ekin = 10.2944154464832 | erot = 8.91011045795646 | epot = -69.1379628985768 | etot = -49.9334369941372 +255000 ekin = 10.5172797771523 | erot = 8.99090198886087 | epot = -69.441618762225 | etot = -49.9334369962119 +256000 ekin = 10.7298060333139 | erot = 9.08318965779856 | epot = -69.746432689017 | etot = -49.9334369979045 +257000 ekin = 10.9117548400304 | erot = 9.1804779576876 | epot = -70.0256697969034 | etot = -49.9334369991854 +258000 ekin = 11.0477221380911 | erot = 9.27819694071461 | epot = -70.2593560788645 | etot = -49.9334370000588 +259000 ekin = 11.1271588600402 | erot = 9.37381103868267 | epot = -70.4344068992548 | etot = -49.9334370005319 +260000 ekin = 11.144277989349 | erot = 9.4669885218844 | epot = -70.5447035117475 | etot = -49.9334370005141 +261000 ekin = 11.0980856586685 | erot = 9.56016701501199 | epot = -70.5916896739975 | etot = -49.9334370003171 +262000 ekin = 10.990792721901 | erot = 9.65474247460802 | epot = -70.5789721960267 | etot = -49.9334369995176 +263000 ekin = 10.8295378178608 | erot = 9.75638049585337 | epot = -70.519355311848 | etot = -49.9334369981338 +264000 ekin = 10.6274954670416 | erot = 9.87566396380797 | epot = -70.4365964270709 | etot = -49.9334369962213 +265000 ekin = 10.4029385010157 | erot = 10.0259787584354 | epot = -70.3623542534483 | etot = -49.9334369939972 +266000 ekin = 10.1776742656856 | erot = 10.2209385120998 | epot = -70.332049769659 | etot = -49.9334369918736 +267000 ekin = 9.97447897986485 | erot = 10.4715477508093 | epot = -70.3794637208694 | etot = -49.9334369901952 +268000 ekin = 9.8139721808994 | erot = 10.783566213846 | epot = -70.5309753841262 | etot = -49.9334369893807 +269000 ekin = 9.71175762398456 | erot = 11.1545990385851 | epot = -70.7997936521884 | etot = -49.9334369896187 +270000 ekin = 9.67524675614719 | erot = 11.5728282294524 | epot = -71.1815119767594 | etot = -49.9334369911598 +271000 ekin = 9.70205034561387 | erot = 12.0171639615819 | epot = -71.652651300944 | etot = -49.9334369937482 +272000 ekin = 9.78119590231257 | erot = 12.4591961343061 | epot = -72.1738290335907 | etot = -49.933436996972 +273000 ekin = 9.89551530293124 | erot = 12.8671360105937 | epot = -72.6960883138042 | etot = -49.9334370002793 +274000 ekin = 10.0251036095171 | erot = 13.2107359457352 | epot = -73.1692765583625 | etot = -49.9334370031102 +275000 ekin = 10.150949712569 | erot = 13.4661171078245 | epot = -73.5505038254205 | etot = -49.933437005027 +276000 ekin = 10.2579077802708 | erot = 13.6195042882971 | epot = -73.8108490743491 | etot = -49.9334370057812 +277000 ekin = 10.3365003461967 | erot = 13.6692293787561 | epot = -73.9391667302895 | etot = -49.9334370053367 +278000 ekin = 10.3834483774467 | erot = 13.6258475790782 | epot = -73.9427329603413 | etot = -49.9334370038164 +279000 ekin = 10.4011507785881 | erot = 13.5106897711472 | epot = -73.8452775512625 | etot = -49.9334370015272 +280000 ekin = 10.396439812492 | erot = 13.3527125117171 | epot = -73.6825893230092 | etot = -49.9334369988 +281000 ekin = 10.3779527890325 | erot = 13.1828376404621 | epot = -73.4942274264329 | etot = -49.9334369969383 +282000 ekin = 10.353053740353 | erot = 13.0291459793171 | epot = -73.3156367147788 | etot = -49.9334369951087 +283000 ekin = 10.327058921166 | erot = 12.9150697625826 | epot = -73.1755656779531 | etot = -49.9334369942045 +284000 ekin = 10.3012154521656 | erot = 12.8544062464705 | epot = -73.0890586931117 | etot = -49.9334369944756 +285000 ekin = 10.2715544103146 | erot = 12.8490241982321 | epot = -73.0540156044477 | etot = -49.9334369959009 +286000 ekin = 10.2290782152192 | erot = 12.8892797632625 | epot = -73.0517949765434 | etot = -49.9334369980617 +287000 ekin = 10.1619978630791 | erot = 12.9580079590626 | epot = -73.0534428222875 | etot = -49.9334370001458 +288000 ekin = 10.0601300944757 | erot = 13.0376429488874 | epot = -73.0312100445687 | etot = -49.9334370012057 +289000 ekin = 9.92022159653657 | erot = 13.1179600214074 | epot = -72.9716186185652 | etot = -49.9334370006212 +290000 ekin = 9.74965131749931 | erot = 13.20061519463 | epot = -72.8837035106212 | etot = -49.9334369984919 +291000 ekin = 9.56608911179593 | erot = 13.2978259857988 | epot = -72.7973520932165 | etot = -49.9334369956217 +292000 ekin = 9.39289303103691 | erot = 13.4260428295595 | epot = -72.7523728535736 | etot = -49.9334369929772 +293000 ekin = 9.25289876825867 | erot = 13.5983001411172 | epot = -72.7846359009137 | etot = -49.9334369915379 +294000 ekin = 9.16176985520412 | erot = 13.8176522641924 | epot = -72.9128591109257 | etot = -49.9334369915292 +295000 ekin = 9.12570783653626 | erot = 14.0757418165445 | epot = -73.1348866458741 | etot = -49.9334369927933 +296000 ekin = 9.14197328685053 | erot = 14.3545965147162 | epot = -73.4300067964825 | etot = -49.9334369949157 +297000 ekin = 9.20093046429207 | erot = 14.6305016956182 | epot = -73.7648691574437 | etot = -49.9334369975334 +298000 ekin = 9.2882446434271 | erot = 14.8768842002814 | epot = -74.0985658445776 | etot = -49.9334370008691 +299000 ekin = 9.38785334981196 | erot = 15.064388648537 | epot = -74.3856790018766 | etot = -49.9334370035276 +300000 ekin = 9.4816591189654 | erot = 15.1708080546 | epot = -74.5859041795342 | etot = -49.9334370059688 +301000 ekin = 9.5500945687059 | erot = 15.1800632839206 | epot = -74.6635948608297 | etot = -49.9334370082032 +302000 ekin = 9.57201526804842 | erot = 15.0823927221984 | epot = -74.5878450007517 | etot = -49.9334370105049 +303000 ekin = 9.52471361884508 | erot = 14.8708920500116 | epot = -74.3290426817171 | etot = -49.9334370128604 +304000 ekin = 9.38481294458484 | erot = 14.540621173802 | epot = -73.8588711334567 | etot = -49.9334370150699 +305000 ekin = 9.13228587661077 | erot = 14.09113813024 | epot = -73.156861021935 | etot = -49.9334370150842 +306000 ekin = 8.75533716880198 | erot = 13.5286285172538 | epot = -72.2174027015838 | etot = -49.933437015528 +307000 ekin = 8.24994820429156 | erot = 12.8613386576974 | epot = -71.0447238754095 | etot = -49.9334370134205 +308000 ekin = 7.6456620760276 | erot = 12.1187367066657 | epot = -69.6978357833139 | etot = -49.9334370006206 +309000 ekin = 6.2156324931236 | erot = 10.8308134934624 | epot = -66.9798826117789 | etot = -49.933436625193 +310000 ekin = 6.98208788801171 | erot = 9.38517955464416 | epot = -66.3007041395919 | etot = -49.9334366969361 +311000 ekin = 8.46519197709966 | erot = 8.64607863222292 | epot = -67.0447073767713 | etot = -49.9334367674487 +312000 ekin = 8.66431616581154 | erot = 8.18423138032288 | epot = -66.7819843262681 | etot = -49.9334367801337 +313000 ekin = 8.8165745331513 | erot = 7.84806509573162 | epot = -66.5980764070118 | etot = -49.9334367781288 +314000 ekin = 8.92571410838771 | erot = 7.64505956838544 | epot = -66.5042104526792 | etot = -49.933436775906 +315000 ekin = 9.0190820076634 | erot = 7.57680806118989 | epot = -66.5293268431105 | etot = -49.9334367742572 +316000 ekin = 9.12426361175364 | erot = 7.63699444605061 | epot = -66.6946948314354 | etot = -49.9334367736311 +317000 ekin = 9.26338621517938 | erot = 7.81017000723729 | epot = -67.0069929987678 | etot = -49.9334367763511 +318000 ekin = 9.44365313230142 | erot = 8.06449733145515 | epot = -67.4415872427672 | etot = -49.9334367790106 +319000 ekin = 9.65799853892068 | erot = 8.3578104013044 | epot = -67.9492457228365 | etot = -49.9334367826114 +320000 ekin = 9.89196359098032 | erot = 8.64893573873188 | epot = -68.4743361164189 | etot = -49.9334367867067 +321000 ekin = 10.1233187755557 | erot = 8.89745069026426 | epot = -68.9542062564548 | etot = -49.9334367906348 +322000 ekin = 10.3265544624573 | erot = 9.06891954456067 | epot = -69.3289108006598 | etot = -49.9334367936418 +323000 ekin = 10.4783638188611 | erot = 9.14041960359969 | epot = -69.5522202175209 | etot = -49.9334367950602 +324000 ekin = 10.5626654861724 | erot = 9.10522153544385 | epot = -69.6013238161297 | etot = -49.9334367945135 +325000 ekin = 10.5736671948877 | erot = 8.97511339418284 | epot = -69.4822173812519 | etot = -49.9334367921813 +326000 ekin = 10.5161587200378 | erot = 8.77895419858649 | epot = -69.2285497068407 | etot = -49.9334367882164 +327000 ekin = 10.4032259690527 | erot = 8.56034165158865 | epot = -68.8970044041305 | etot = -49.9334367834891 +328000 ekin = 10.2524292214586 | erot = 8.37036212265245 | epot = -68.5562281228879 | etot = -49.9334367787768 +329000 ekin = 10.0824546438359 | erot = 8.25940958185205 | epot = -68.2753010003991 | etot = -49.9334367747112 +330000 ekin = 9.90858228191592 | erot = 8.27090994172825 | epot = -68.1129289954795 | etot = -49.9334367718353 +331000 ekin = 9.74053523958486 | erot = 8.43704440644557 | epot = -68.1110164162991 | etot = -49.9334367702687 +332000 ekin = 9.58326759569266 | erot = 8.77502618163732 | epot = -68.2917305473855 | etot = -49.9334367700556 +333000 ekin = 9.43734454313463 | erot = 9.28570909297036 | epot = -68.6564904072819 | etot = -49.9334367711769 +334000 ekin = 9.30005714166039 | erot = 9.95274790625269 | epot = -69.1862418212775 | etot = -49.9334367733644 +335000 ekin = 9.16539195140213 | erot = 10.746354620105 | epot = -69.845183347839 | etot = -49.9334367763319 +336000 ekin = 9.02588570624131 | erot = 11.6261652905767 | epot = -70.5854877765583 | etot = -49.9334367797403 +337000 ekin = 8.87412067608417 | erot = 12.5449700956901 | epot = -71.3525275550114 | etot = -49.9334367832371 +338000 ekin = 8.70391892935299 | erot = 13.4530941766793 | epot = -72.0904498925221 | etot = -49.9334367864898 +339000 ekin = 8.51126560344622 | erot = 14.3027075314391 | epot = -72.7474099241128 | etot = -49.9334367892274 +340000 ekin = 8.29488691398008 | erot = 15.051558155018 | epot = -73.2798818602634 | etot = -49.9334367912654 +341000 ekin = 8.05646205380742 | erot = 15.6657657386911 | epot = -73.6556645850059 | etot = -49.9334367925074 +342000 ekin = 7.80050981598662 | erot = 16.1215554932929 | epot = -73.8555021022114 | etot = -49.9334367929319 +343000 ekin = 7.53404165582583 | erot = 16.4060559812146 | epot = -73.8735344296017 | etot = -49.9334367925613 +344000 ekin = 7.26609676908243 | erot = 16.5174328472204 | epot = -73.7169664077419 | etot = -49.9334367914391 +345000 ekin = 7.00725922449314 | erot = 16.4646262362403 | epot = -73.4053222503512 | etot = -49.9334367896178 +346000 ekin = 6.7691981641755 | erot = 16.2668142751678 | epot = -72.9694492265128 | etot = -49.9334367871695 +347000 ekin = 6.56418602316419 | erot = 15.9525180661099 | epot = -72.450140873486 | etot = -49.9334367842119 +348000 ekin = 6.40447863711545 | erot = 15.5581119659957 | epot = -71.8960273840486 | etot = -49.9334367809374 +349000 ekin = 6.30143449814356 | erot = 15.1255022274363 | epot = -71.3603735032007 | etot = -49.9334367776209 +350000 ekin = 6.26433457360178 | erot = 14.6988992514335 | epot = -70.8966705996403 | etot = -49.933436774605 +351000 ekin = 6.29901365146823 | erot = 14.3208623426312 | epot = -70.5533127663506 | etot = -49.9334367722512 +352000 ekin = 6.40655985354709 | erot = 14.028028720756 | epot = -70.3680253451915 | etot = -49.9334367708884 +353000 ekin = 6.58240652259936 | erot = 13.8470668709055 | epot = -70.3629101642515 | etot = -49.9334367707467 +354000 ekin = 6.81609810136072 | erot = 13.7914168213514 | epot = -70.5409516946357 | etot = -49.9334367719236 +355000 ekin = 7.09188628776078 | erot = 13.859346964886 | epot = -70.8846700269952 | etot = -49.9334367743484 +356000 ekin = 7.3901553957234 | erot = 14.0337905267924 | epot = -71.3573827002843 | etot = -49.9334367777685 +357000 ekin = 7.68951512333227 | erot = 14.2842611187776 | epot = -71.9072130238845 | etot = -49.9334367817746 +358000 ekin = 7.96924870687919 | erot = 14.570797647429 | epot = -72.4734831401669 | etot = -49.9334367858587 +359000 ekin = 8.2117143183278 | erot = 14.849390118072 | epot = -72.9945412259058 | etot = -49.933436789506 +360000 ekin = 8.4043431652244 | erot = 15.077907948255 | epot = -73.4156879057563 | etot = -49.9334367922769 +361000 ekin = 8.54093730786782 | erot = 15.2234591172763 | epot = -73.6978332181843 | etot = -49.9334367930402 +362000 ekin = 8.62176162458802 | erot = 15.2683190552232 | epot = -73.8235174732551 | etot = -49.9334367934439 +363000 ekin = 8.65376226171903 | erot = 15.2009231864135 | epot = -73.7881222408649 | etot = -49.9334367927324 +364000 ekin = 8.65006194496262 | erot = 15.0202219537443 | epot = -73.603720689793 | etot = -49.9334367910861 +365000 ekin = 8.62864344793597 | erot = 14.7344841776725 | epot = -73.296564414414 | etot = -49.9334367888055 +366000 ekin = 8.61026816481815 | erot = 14.3587117763602 | epot = -72.9024167274379 | etot = -49.9334367862596 +367000 ekin = 8.61582393192867 | erot = 13.9116488824681 | epot = -72.4609095982132 | etot = -49.9334367838165 +368000 ekin = 8.66349013752459 | erot = 13.4130591643087 | epot = -72.0099860836029 | etot = -49.9334367817696 +369000 ekin = 8.76619052285202 | erot = 12.8818627721973 | epot = -71.5814900753349 | etot = -49.9334367802855 +370000 ekin = 8.92978412489859 | erot = 12.3354537574912 | epot = -71.1986746617739 | etot = -49.9334367793842 +371000 ekin = 9.15232413559173 | erot = 11.7901096915195 | epot = -70.8758706060823 | etot = -49.9334367789711 +372000 ekin = 9.42449522043855 | erot = 11.2619930178364 | epot = -70.6199250171681 | etot = -49.9334367788932 +373000 ekin = 9.73107815947679 | erot = 10.7680247395803 | epot = -70.4325396780573 | etot = -49.9334367790002 +374000 ekin = 10.053100239951 | erot = 10.326032584761 | epot = -70.3125696038944 | etot = -49.9334367791823 +375000 ekin = 10.3702930598245 | erot = 9.95400537168464 | epot = -70.2577352108757 | etot = -49.9334367793666 +376000 ekin = 10.6635382209447 | erot = 9.66873204742958 | epot = -70.2657070478932 | etot = -49.933436779519 +377000 ekin = 10.9144304196776 | erot = 9.48336618940908 | epot = -70.3312333903166 | etot = -49.9334367812299 +378000 ekin = 11.103325549013 | erot = 9.40465442429875 | epot = -70.4414167547338 | etot = -49.933436781422 +379000 ekin = 11.2228479613045 | erot = 9.43497166219392 | epot = -70.5912564051509 | etot = -49.9334367816525 +380000 ekin = 11.271576558861 | erot = 9.5704613639691 | epot = -70.7754747049176 | etot = -49.9334367820875 +381000 ekin = 11.2520704290916 | erot = 9.8002877649533 | epot = -70.9857949768742 | etot = -49.9334367828293 +382000 ekin = 11.1693057444588 | erot = 10.107053932204 | epot = -71.2097964605176 | etot = -49.9334367838548 +383000 ekin = 11.0296540359309 | erot = 10.4684110619634 | epot = -71.4315018829236 | etot = -49.9334367850292 +384000 ekin = 10.8406006584064 | erot = 10.8594456848205 | epot = -71.6334831293883 | etot = -49.9334367861614 +385000 ekin = 10.6110745203069 | erot = 11.2550567348637 | epot = -71.7995680421827 | etot = -49.9334367870121 +386000 ekin = 10.3514833909805 | erot = 11.6320380412151 | epot = -71.9169582201417 | etot = -49.9334367879461 +387000 ekin = 10.0722200977252 | erot = 11.9687897481426 | epot = -71.9744466347363 | etot = -49.9334367888684 +388000 ekin = 9.7822794238066 | erot = 12.2453759804176 | epot = -71.9610921940012 | etot = -49.933436789777 +389000 ekin = 9.48904126171733 | erot = 12.4455699111993 | epot = -71.868047963092 | etot = -49.9334367901753 +390000 ekin = 9.19880110587709 | erot = 12.5588554599113 | epot = -71.6910933561604 | etot = -49.933436790372 +391000 ekin = 8.918242432058 | erot = 12.5805139316032 | epot = -71.4321931531578 | etot = -49.9334367894965 +392000 ekin = 8.65757726895627 | erot = 12.517139994722 | epot = -71.1081540509929 | etot = -49.9334367873146 +393000 ekin = 8.43231332350369 | erot = 12.3882397426725 | epot = -70.7539898501441 | etot = -49.9334367839679 +394000 ekin = 8.2624725114046 | erot = 12.2242334615059 | epot = -70.4201427529966 | etot = -49.9334367800861 +395000 ekin = 8.16904684404172 | erot = 12.0605939409117 | epot = -70.1630775616002 | etot = -49.9334367766468 +396000 ekin = 8.16818394388242 | erot = 11.9294338996806 | epot = -70.0310546182253 | etot = -49.9334367746623 +397000 ekin = 8.26509438251124 | erot = 11.8511087055213 | epot = -70.049639862832 | etot = -49.9334367747995 +398000 ekin = 8.45014024157578 | erot = 11.8286142934143 | epot = -70.2121913121403 | etot = -49.9334367771502 +399000 ekin = 8.6987524085143 | erot = 11.8465357358579 | epot = -70.4787249255957 | etot = -49.9334367812235 +400000 ekin = 8.97515584925231 | erot = 11.8745399217553 | epot = -70.7831325571793 | etot = -49.9334367861717 +401000 ekin = 9.23841273737429 | erot = 11.8739232099322 | epot = -71.0457727383634 | etot = -49.9334367910569 +402000 ekin = 9.44890872720744 | erot = 11.8053354457297 | epot = -71.1876809679593 | etot = -49.9334367950221 +403000 ekin = 9.57405438451724 | erot = 11.6363946720614 | epot = -71.14388585391 | etot = -49.9334367973313 +404000 ekin = 9.5928007036691 | erot = 11.3485151617404 | epot = -70.8747526628644 | etot = -49.9334367974548 +405000 ekin = 9.49859029588566 | erot = 10.9420390046433 | epot = -70.3740660957166 | etot = -49.9334367951877 +406000 ekin = 9.30027519156694 | erot = 10.4381532175666 | epot = -69.6718651999623 | etot = -49.9334367908288 +407000 ekin = 9.02027468745158 | erot = 9.87620869142913 | epot = -68.8299201640438 | etot = -49.9334367851631 +408000 ekin = 8.69009310249299 | erot = 9.30670442540648 | epot = -67.9302343071062 | etot = -49.9334367792067 +409000 ekin = 8.34449651482658 | erot = 8.78220945748962 | epot = -67.0601427461887 | etot = -49.9334367738725 +410000 ekin = 8.01620286719304 | erot = 8.3492032696416 | epot = -66.2988429065259 | etot = -49.9334367696913 +411000 ekin = 7.53291151060122 | erot = 8.0811683150543 | epot = -65.5475166515716 | etot = -49.9334368259161 +412000 ekin = 6.47552839026797 | erot = 8.45821289441942 | epot = -64.8671779819811 | etot = -49.9334366972937 +413000 ekin = 6.24399442168091 | erot = 8.99561848800252 | epot = -65.1730495934321 | etot = -49.9334366837487 +414000 ekin = 6.18550934222995 | erot = 9.11685651465492 | epot = -65.2358025415403 | etot = -49.9334366846554 +415000 ekin = 6.19706191149651 | erot = 9.37263397423959 | epot = -65.5031325721774 | etot = -49.9334366864413 +416000 ekin = 6.27056156936149 | erot = 9.74301767921106 | epot = -65.9470159374681 | etot = -49.9334366888956 +417000 ekin = 6.39375612509216 | erot = 10.2017877091305 | epot = -66.5289805260617 | etot = -49.933436691839 +418000 ekin = 6.55151386110296 | erot = 10.7180824120525 | epot = -67.2030329682677 | etot = -49.9334366951123 +419000 ekin = 6.72687533387526 | erot = 11.2579372105411 | epot = -67.9182492429841 | etot = -49.9334366985678 +420000 ekin = 6.90190857993762 | erot = 11.7859069157948 | epot = -68.6212521977431 | etot = -49.9334367020106 +421000 ekin = 7.05869608071859 | erot = 12.2671743403968 | epot = -69.2593071262608 | etot = -49.9334367051454 +422000 ekin = 7.18084994343646 | erot = 12.6704427611153 | epot = -69.7847294121264 | etot = -49.9334367075746 +423000 ekin = 7.25563872117268 | erot = 12.9714590209547 | epot = -70.1605344510344 | etot = -49.933436708907 +424000 ekin = 7.27613764930075 | erot = 13.156278523218 | epot = -70.365852881431 | etot = -49.9334367089123 +425000 ekin = 7.24240438623258 | erot = 13.2229033437548 | epot = -70.3987444377157 | etot = -49.9334367077283 +426000 ekin = 7.1610236603134 | erot = 13.1802284318378 | epot = -70.274688797818 | etot = -49.9334367056668 +427000 ekin = 7.04323569563879 | erot = 13.0453653110707 | epot = -70.0220377098745 | etot = -49.933436703165 +428000 ekin = 6.90252931709304 | erot = 12.8399447979796 | epot = -69.6759108156707 | etot = -49.9334367005981 +429000 ekin = 6.75380655237798 | erot = 12.5877583897248 | epot = -69.2750016367671 | etot = -49.9334366946643 +430000 ekin = 6.6364393161603 | erot = 12.3309009158262 | epot = -68.9007769264194 | etot = -49.9334366944329 +431000 ekin = 6.56250777539565 | erot = 12.0862249118006 | epot = -68.5821693817131 | etot = -49.9334366945168 +432000 ekin = 6.52775743984955 | erot = 11.8551418290255 | epot = -68.3163359638247 | etot = -49.9334366949496 +433000 ekin = 6.52644586081814 | erot = 11.6363446464843 | epot = -68.0962272029086 | etot = -49.9334366956061 +434000 ekin = 6.54730069025113 | erot = 11.4229959687972 | epot = -67.9037333576728 | etot = -49.9334366986245 +435000 ekin = 6.57899083359573 | erot = 11.2084874066967 | epot = -67.7209149390736 | etot = -49.9334366987812 +436000 ekin = 6.61931202197109 | erot = 10.9928671140437 | epot = -67.5456158350657 | etot = -49.933436699051 +437000 ekin = 6.66568526291443 | erot = 10.7754455556379 | epot = -67.3745675179576 | etot = -49.9334366994052 +438000 ekin = 6.71519766408806 | erot = 10.55506263558 | epot = -67.2036969994596 | etot = -49.9334366997915 +439000 ekin = 6.76486690072405 | erot = 10.3306264414359 | epot = -67.0289300422963 | etot = -49.9334367001363 +440000 ekin = 6.81204485681802 | erot = 10.1018252021595 | epot = -66.8473067593264 | etot = -49.9334367003489 +441000 ekin = 6.85494025857256 | erot = 9.86991417524009 | epot = -66.6582911341172 | etot = -49.9334367003046 +442000 ekin = 6.89316565874743 | erot = 9.63860472643772 | epot = -66.4652070851845 | etot = -49.9334366999993 +443000 ekin = 6.92830085528458 | erot = 9.41426089210094 | epot = -66.2759984467546 | etot = -49.9334366993691 +444000 ekin = 6.96427254046885 | erot = 9.20573448271319 | epot = -66.1034437216215 | etot = -49.9334366984394 +445000 ekin = 7.0073492958572 | erot = 9.02391831398476 | epot = -65.9647043071472 | etot = -49.9334366973052 +446000 ekin = 7.0656799429788 | erot = 8.88054940608633 | epot = -65.879666045204 | etot = -49.9334366961389 +447000 ekin = 7.14826938537586 | erot = 8.78650081535244 | epot = -65.8682068958953 | etot = -49.933436695167 +448000 ekin = 7.26342746668016 | erot = 8.74982299480011 | epot = -65.9466871561239 | etot = -49.9334366946436 +449000 ekin = 7.4168889378824 | erot = 8.77375650825312 | epot = -66.1240821409271 | etot = -49.9334366947916 +450000 ekin = 7.60996195055432 | erot = 8.85525305881733 | epot = -66.3986517051388 | etot = -49.9334366957672 +451000 ekin = 7.83859627200702 | erot = 8.98479300397757 | epot = -66.7568259732047 | etot = -49.9334366972201 +452000 ekin = 8.09534654891772 | erot = 9.14858392354098 | epot = -67.1773671722563 | etot = -49.9334366997976 +453000 ekin = 8.3650191223508 | erot = 9.32480175712275 | epot = -67.6232575823107 | etot = -49.9334367028371 +454000 ekin = 8.62787482253382 | erot = 9.48861390842429 | epot = -68.0499254368569 | etot = -49.9334367058988 +455000 ekin = 8.86318683153382 | erot = 9.61656796363553 | epot = -68.4131915036354 | etot = -49.933436708466 +456000 ekin = 9.0530142210923 | erot = 9.69069539967442 | epot = -68.6771463307981 | etot = -49.9334367100314 +457000 ekin = 9.18315881760057 | erot = 9.70061032940521 | epot = -68.8172058578152 | etot = -49.9334367108094 +458000 ekin = 9.24739083883971 | erot = 9.64764046613612 | epot = -68.8284680142412 | etot = -49.9334367092654 +459000 ekin = 9.25548953029249 | erot = 9.54869554439529 | epot = -68.73762178105 | etot = -49.9334367063622 +460000 ekin = 9.22729166751897 | erot = 9.43094677908273 | epot = -68.5916751492267 | etot = -49.933436702625 +461000 ekin = 9.18866313207254 | erot = 9.32746380429799 | epot = -68.4495636352095 | etot = -49.9334366988389 +462000 ekin = 9.16559319440856 | erot = 9.27112965792235 | epot = -68.3701595482315 | etot = -49.9334366959006 +463000 ekin = 9.17773873092181 | erot = 9.28803491832685 | epot = -68.3992103437024 | etot = -49.9334366944537 +464000 ekin = 9.23342197533264 | erot = 9.39218062502171 | epot = -68.5590392952248 | etot = -49.9334366948705 +465000 ekin = 9.32780582037917 | erot = 9.58246294341779 | epot = -68.8437054607598 | etot = -49.9334366969628 +466000 ekin = 9.44464021677508 | erot = 9.84368987462365 | epot = -69.2217667915182 | etot = -49.9334367001195 +467000 ekin = 9.56120377686489 | erot = 10.1507714878325 | epot = -69.645411968183 | etot = -49.9334367034856 +468000 ekin = 9.65468489578409 | erot = 10.475088662173 | epot = -70.0632102642112 | etot = -49.9334367062541 +469000 ekin = 9.70785696606057 | erot = 10.7910978191412 | epot = -70.4323914930672 | etot = -49.9334367078654 +470000 ekin = 9.71262212180743 | erot = 11.0813447197849 | epot = -70.7274035497351 | etot = -49.9334367081428 +471000 ekin = 9.67073883343365 | erot = 11.3387370682795 | epot = -70.9429126090209 | etot = -49.9334367073077 +472000 ekin = 9.59191180299258 | erot = 11.5659397722382 | epot = -71.0912882809175 | etot = -49.9334367056867 +473000 ekin = 9.49111612469352 | erot = 11.7727565997393 | epot = -71.1973094281946 | etot = -49.9334367037618 +474000 ekin = 9.38501610879041 | erot = 11.9729251611007 | epot = -71.2913779718146 | etot = -49.9334367019235 +475000 ekin = 9.28887232928698 | erot = 12.1810906679857 | epot = -71.4033996977514 | etot = -49.9334367004787 +476000 ekin = 9.2141310973565 | erot = 12.4104297277118 | epot = -71.5579975245851 | etot = -49.9334366995168 +477000 ekin = 9.16769186028445 | erot = 12.6713688994059 | epot = -71.7724974588023 | etot = -49.933436699112 +478000 ekin = 9.15149095804248 | erot = 12.9706692104284 | epot = -72.0555968677513 | etot = -49.9334366992804 +479000 ekin = 9.16265639587432 | erot = 13.3106560519735 | epot = -72.4067491478726 | etot = -49.9334367000247 +480000 ekin = 9.19406563258848 | erot = 13.6885767381103 | epot = -72.816079072012 | etot = -49.9334367013133 +481000 ekin = 9.23518145366876 | erot = 14.0963491431682 | epot = -73.2649672998759 | etot = -49.933436703039 +482000 ekin = 9.27324003575734 | erot = 14.5212080503177 | epot = -73.7278847910509 | etot = -49.9334367049758 +483000 ekin = 9.29487863763872 | erot = 14.9475327814571 | epot = -74.1758481259612 | etot = -49.9334367068654 +484000 ekin = 9.28813070972074 | erot = 15.3594466797976 | epot = -74.5810140977355 | etot = -49.9334367082172 +485000 ekin = 9.24449800629232 | erot = 15.7449638956732 | epot = -74.922898610809 | etot = -49.9334367088435 +486000 ekin = 9.16033951360244 | erot = 16.0979673631151 | epot = -75.1917435854229 | etot = -49.9334367087053 +487000 ekin = 9.03726433391164 | erot = 16.4183746409809 | epot = -75.3890756828753 | etot = -49.9334367079828 +488000 ekin = 8.88140769754063 | erot = 16.7103217583864 | epot = -75.5251661629216 | etot = -49.9334367069945 +489000 ekin = 8.70193103279663 | erot = 16.9791336192514 | epot = -75.6145013581086 | etot = -49.9334367060605 +490000 ekin = 8.50932564384251 | erot = 17.2283334636958 | epot = -75.6710958129435 | etot = -49.9334367054052 +491000 ekin = 8.31402797836484 | erot = 17.4577039708778 | epot = -75.705168654349 | etot = -49.9334367051063 +492000 ekin = 8.12558483921523 | erot = 17.6628124157096 | epot = -75.7218339600475 | etot = -49.9334367051227 +493000 ekin = 7.95231204430058 | erot = 17.835813360966 | epot = -75.72156211062 | etot = -49.9334367053535 +494000 ekin = 7.80119073598032 | erot = 17.9669524472962 | epot = -75.7015798889816 | etot = -49.9334367057051 +495000 ekin = 7.67769081997738 | erot = 18.0460778615069 | epot = -75.6572053876297 | etot = -49.9334367061454 +496000 ekin = 7.58531059410177 | erot = 18.0636363740619 | epot = -75.5823836748741 | etot = -49.9334367067103 +497000 ekin = 7.52485262515086 | erot = 18.0110549917982 | epot = -75.4693443244026 | etot = -49.9334367074536 +498000 ekin = 7.49373543821652 | erot = 17.8809293893866 | epot = -75.3081015357701 | etot = -49.933436708167 +499000 ekin = 7.48617782569716 | erot = 17.6689103471198 | epot = -75.088524881848 | etot = -49.933436709031 +500000 ekin = 7.49347216210887 | erot = 17.3741777344939 | epot = -74.801086606235 | etot = -49.9334367096322 +501000 ekin = 7.5053796995748 | erot = 17.0010883509583 | epot = -74.4399047601992 | etot = -49.9334367096662 +502000 ekin = 7.5124851361138 | erot = 16.5621897687566 | epot = -74.0081116137953 | etot = -49.9334367089248 +503000 ekin = 7.50819446610193 | erot = 16.0791838293638 | epot = -73.5208150028409 | etot = -49.9334367073752 +504000 ekin = 7.49011586231213 | erot = 15.581868306886 | epot = -73.0054208743659 | etot = -49.9334367051677 +505000 ekin = 7.46056991973154 | erot = 15.1049042921319 | epot = -72.4989109145295 | etot = -49.9334367026661 +506000 ekin = 7.42616688343037 | erot = 14.6834712564248 | epot = -72.0430748400018 | etot = -49.9334367001466 +507000 ekin = 7.39661274009595 | erot = 14.3486660366054 | epot = -71.6787154747788 | etot = -49.9334366980775 +508000 ekin = 7.38281606550075 | erot = 14.1223813055505 | epot = -71.4386340679509 | etot = -49.9334366968997 +509000 ekin = 7.39402992163552 | erot = 14.0119926346298 | epot = -71.3394592535268 | etot = -49.9334366972615 +510000 ekin = 7.4348791744325 | erot = 14.0064549706487 | epot = -71.3747708439909 | etot = -49.9334366989097 +511000 ekin = 7.50576717996981 | erot = 14.0784238743036 | epot = -71.5176277563004 | etot = -49.933436702027 +512000 ekin = 7.60119561213566 | erot = 14.1838211435082 | epot = -71.71845346191 | etot = -49.9334367062662 +513000 ekin = 7.71044568679074 | erot = 14.2667319446144 | epot = -71.9106143423507 | etot = -49.9334367109455 +514000 ekin = 7.8197874776503 | erot = 14.2680211759099 | epot = -72.0212453686592 | etot = -49.933436715099 +515000 ekin = 7.9159515092748 | erot = 14.1367309758411 | epot = -71.986119202766 | etot = -49.93343671765 +516000 ekin = 7.99023839625879 | erot = 13.8421209122757 | epot = -71.7657960262611 | etot = -49.9334367177266 +517000 ekin = 8.04205550959456 | erot = 13.3828818540722 | epot = -71.3583740786968 | etot = -49.9334367150301 +518000 ekin = 8.08036426889104 | erot = 12.7898538338779 | epot = -70.8036548128079 | etot = -49.933436710039 +519000 ekin = 8.12206393604654 | erot = 12.1205081665698 | epot = -70.1760088064841 | etot = -49.9334367038678 +520000 ekin = 8.18764894631014 | erot = 11.446875997564 | epot = -69.5679616417302 | etot = -49.9334366978561 +521000 ekin = 8.29566353774508 | erot = 10.8412363960475 | epot = -69.0703366269248 | etot = -49.9334366931322 +522000 ekin = 8.45774428963588 | erot = 10.3639645177985 | epot = -68.7551454978129 | etot = -49.9334366903786 +523000 ekin = 8.675470703323 | erot = 10.0559571764092 | epot = -68.6648645695377 | etot = -49.9334366898055 +524000 ekin = 8.93944864499587 | erot = 9.93579310864772 | epot = -68.8086784449005 | etot = -49.9334366912569 +525000 ekin = 9.23044472111655 | erot = 10.0004752134417 | epot = -69.1643566289133 | etot = -49.9334366943551 +526000 ekin = 9.52203491659237 | erot = 10.228330720636 | epot = -69.683802335846 | etot = -49.9334366986176 +527000 ekin = 9.78409599196242 | erot = 10.5829813009894 | epot = -70.300513996481 | etot = -49.9334367035292 +528000 ekin = 9.98654469598818 | erot = 11.0178490697343 | epot = -70.9378304742832 | etot = -49.9334367085607 +529000 ekin = 10.1029539602098 | erot = 11.4811633032952 | epot = -71.5175539766568 | etot = -49.9334367131518 +530000 ekin = 10.1138818471058 | erot = 11.9216268521084 | epot = -71.9689454159332 | etot = -49.933436716719 +531000 ekin = 10.009768376694 | erot = 12.2946121702168 | epot = -72.2378172656381 | etot = -49.9334367187274 +532000 ekin = 9.79306563783147 | erot = 12.5680717026784 | epot = -72.2945740593373 | etot = -49.9334367188274 +533000 ekin = 9.47905160964921 | erot = 12.7267270061902 | epot = -72.1392153328364 | etot = -49.9334367169971 +534000 ekin = 9.09480598117682 | erot = 12.7731458504392 | epot = -71.8013885452047 | etot = -49.9334367135886 +535000 ekin = 8.67621596360844 | erot = 12.7252467736192 | epot = -71.3348994464689 | etot = -49.9334367092412 +536000 ekin = 8.26347380203143 | erot = 12.611110006877 | epot = -70.8080205135961 | etot = -49.9334367046877 +537000 ekin = 7.8959905961466 | erot = 12.4628737027761 | epot = -70.2923009994975 | etot = -49.9334367005748 +538000 ekin = 7.60773288320374 | erot = 12.3114435936286 | epot = -69.852613174175 | etot = -49.9334366973427 +539000 ekin = 7.42371159255836 | erot = 12.1829376490116 | epot = -69.5400859367976 | etot = -49.9334366952277 +540000 ekin = 7.35791077730336 | erot = 12.0968490256517 | epot = -69.3881964972587 | etot = -49.9334366943036 +541000 ekin = 7.41256804389062 | erot = 12.0653576080878 | epot = -69.4113623465337 | etot = -49.9334366945552 +542000 ekin = 7.57853605047927 | erot = 12.0931906688322 | epot = -69.6051634152252 | etot = -49.9334366959138 +543000 ekin = 7.83646941918601 | erot = 12.1777647791037 | epot = -69.9476708965313 | etot = -49.9334366982416 +544000 ekin = 8.15871763046595 | erot = 12.3097728231561 | epot = -70.4019271549212 | etot = -49.9334367012991 +545000 ekin = 8.51194808028798 | erot = 12.4746658404529 | epot = -70.9200506254413 | etot = -49.9334367047004 +546000 ekin = 8.86055542994395 | erot = 12.6554193668289 | epot = -71.4494115046975 | etot = -49.9334367079246 +547000 ekin = 9.17075162004728 | erot = 12.8364725166905 | epot = -71.9406608471334 | etot = -49.9334367103957 +548000 ekin = 9.41490179015865 | erot = 13.0079503311565 | epot = -72.3562888329616 | etot = -49.9334367116464 +549000 ekin = 9.57534656747892 | erot = 13.1686979374621 | epot = -72.6774812164065 | etot = -49.9334367114655 +550000 ekin = 9.6468620904745 | erot = 13.3267810142959 | epot = -72.9070798147489 | etot = -49.9334367099785 +551000 ekin = 9.6371528675885 | erot = 13.497010971565 | epot = -73.0676005467578 | etot = -49.9334367076043 +552000 ekin = 9.56521103052548 | erot = 13.696204125115 | epot = -73.1948518605858 | etot = -49.9334367049453 +553000 ekin = 9.45778037488728 | erot = 13.9376030903989 | epot = -73.3288201679348 | etot = -49.9334367026486 +554000 ekin = 9.34444856533031 | erot = 14.2259329986005 | epot = -73.5038182652216 | etot = -49.9334367012908 +555000 ekin = 9.25213586060062 | erot = 14.5541873410933 | epot = -73.7397599029621 | etot = -49.9334367012682 +556000 ekin = 9.19999740115139 | erot = 14.902773179047 | epot = -74.0362072829086 | etot = -49.9334367027102 +557000 ekin = 9.19858106837153 | erot = 15.24186260026 | epot = -74.3738803738764 | etot = -49.9334367052449 +558000 ekin = 9.24425546361931 | erot = 15.5331606763114 | epot = -74.710852849054 | etot = -49.9334367091233 +559000 ekin = 9.31861665848668 | erot = 15.7359099531063 | epot = -74.9879633246597 | etot = -49.9334367130667 +560000 ekin = 9.39695059697467 | erot = 15.8150009570236 | epot = -75.1453882703886 | etot = -49.9334367163903 +561000 ekin = 9.45314011687707 | erot = 15.7467098709177 | epot = -75.1332867062887 | etot = -49.9334367184939 +562000 ekin = 9.4644325074614 | erot = 15.5232568985045 | epot = -74.9211261249237 | etot = -49.9334367189578 +563000 ekin = 9.41516469931819 | erot = 15.156724981701 | epot = -74.5053263981417 | etot = -49.9334367171225 +564000 ekin = 9.29889627205163 | erot = 14.6799119626611 | epot = -73.9122449488013 | etot = -49.9334367140885 +565000 ekin = 9.11880310142311 | erot = 14.1400031739786 | epot = -73.1922429851253 | etot = -49.9334367097237 +566000 ekin = 8.88664822041088 | erot = 13.5965040767949 | epot = -72.4165890017699 | etot = -49.9334367045641 +567000 ekin = 8.62095363300708 | erot = 13.1147978258941 | epot = -71.6691881581016 | etot = -49.9334366992005 +568000 ekin = 8.34502941992304 | erot = 12.7577046249506 | epot = -71.0361707402357 | etot = -49.9334366953621 +569000 ekin = 8.08308251281923 | erot = 12.5716587302871 | epot = -70.5881779351587 | etot = -49.9334366920524 +570000 ekin = 7.85931792271714 | erot = 12.5845592067235 | epot = -70.3773138202899 | etot = -49.9334366908492 +571000 ekin = 7.69515957552165 | erot = 12.7948834197191 | epot = -70.4234796877045 | etot = -49.9334366924637 +572000 ekin = 7.60396111749303 | erot = 13.1643540857624 | epot = -70.7017519004665 | etot = -49.9334366972111 +573000 ekin = 7.58730164860276 | erot = 13.6192730322753 | epot = -71.1400113849639 | etot = -49.9334367040858 +574000 ekin = 7.63520361164767 | erot = 14.0643105451696 | epot = -71.6329508681007 | etot = -49.9334367112835 +575000 ekin = 7.7308015611837 | erot = 14.4044632196782 | epot = -72.0687014976682 | etot = -49.9334367168064 +576000 ekin = 7.85689248444025 | erot = 14.5664691504238 | epot = -72.3567983546925 | etot = -49.9334367198285 +577000 ekin = 8.00091593742018 | erot = 14.5094673832396 | epot = -72.4438200407052 | etot = -49.9334367200454 +578000 ekin = 8.15665258272852 | erot = 14.2276209559902 | epot = -72.3177102567398 | etot = -49.9334367180211 +579000 ekin = 8.32306728067564 | erot = 13.7443245549445 | epot = -72.0008285502556 | etot = -49.9334367146355 +580000 ekin = 8.50340996053175 | erot = 13.1029754976368 | epot = -71.5398221683346 | etot = -49.9334367101661 +581000 ekin = 8.70208311707815 | erot = 12.3569061227601 | epot = -70.9924259463535 | etot = -49.9334367065152 +582000 ekin = 8.91777039453314 | erot = 11.5600287828855 | epot = -70.4112358806671 | etot = -49.9334367032485 +583000 ekin = 9.14731913961815 | erot = 10.7633073834542 | epot = -69.8440632236325 | etot = -49.9334367005601 +584000 ekin = 9.3857721081823 | erot = 10.0114551308676 | epot = -69.3306639376224 | etot = -49.9334366985725 +585000 ekin = 9.62647735601733 | erot = 9.34056459168138 | epot = -68.9004786450718 | etot = -49.9334366973731 +586000 ekin = 9.86132138678038 | erot = 8.77626879108137 | epot = -68.5710268748886 | etot = -49.9334366970268 +587000 ekin = 10.0810752649667 | erot = 8.3323562130503 | epot = -68.3468681755626 | etot = -49.9334366975456 +588000 ekin = 10.2759188426488 | erot = 8.01010405484645 | epot = -68.2194595963449 | etot = -49.9334366988497 +589000 ekin = 10.436242283354 | erot = 7.79886753310536 | epot = -68.1685465171737 | etot = -49.9334367007143 +590000 ekin = 10.553793739994 | erot = 7.67891225372246 | epot = -68.1661426964919 | etot = -49.9334367027754 +591000 ekin = 10.6230840083776 | erot = 7.62453842360011 | epot = -68.1810591364858 | etot = -49.9334367045081 +592000 ekin = 10.6427223550897 | erot = 7.61008622177964 | epot = -68.1862452824274 | etot = -49.9334367055581 +593000 ekin = 10.6162293457026 | erot = 7.6153063463023 | epot = -68.1649723976523 | etot = -49.9334367056474 +594000 ekin = 10.5518689631298 | erot = 7.6291186151185 | epot = -68.1144242830721 | etot = -49.9334367048238 +595000 ekin = 10.4613549146384 | erot = 7.65041575232207 | epot = -68.0452073703513 | etot = -49.9334367033908 +596000 ekin = 10.3577397595008 | erot = 7.68597457794039 | epot = -67.9771510392169 | etot = -49.9334367017757 +597000 ekin = 10.2530110984132 | erot = 7.74702054972167 | epot = -67.9334683485101 | etot = -49.9334367003752 +598000 ekin = 10.155839607293 | erot = 7.84502642240808 | epot = -67.9343027291996 | etot = -49.9334366994986 +599000 ekin = 10.071645676352 | erot = 7.98815266718876 | epot = -67.9932350425499 | etot = -49.9334366990092 +600000 ekin = 10.0026338980498 | erot = 8.18253713496056 | epot = -68.1186077320192 | etot = -49.9334366990089 +601000 ekin = 9.94654163032188 | erot = 8.4316149652901 | epot = -68.3115932943765 | etot = -49.9334366987646 +602000 ekin = 9.9021377201314 | erot = 8.7343430837155 | epot = -68.5699175034191 | etot = -49.9334366995722 +603000 ekin = 9.86461425676751 | erot = 9.08804689163901 | epot = -68.8860978487218 | etot = -49.9334367003152 +604000 ekin = 9.82582394713229 | erot = 9.49104521649029 | epot = -69.2503058645391 | etot = -49.9334367009165 +605000 ekin = 9.77966552472142 | erot = 9.94153338240772 | epot = -69.6546356085775 | etot = -49.9334367014483 +606000 ekin = 9.7222259251532 | erot = 10.436343641277 | epot = -70.0920062685874 | etot = -49.9334367021572 +607000 ekin = 9.65083110472607 | erot = 10.9682113934817 | epot = -70.5524792017342 | etot = -49.9334367035264 +608000 ekin = 9.56210695279502 | erot = 11.5218646669798 | epot = -71.0174083255813 | etot = -49.9334367058065 +609000 ekin = 9.44922522118175 | erot = 12.0704423054891 | epot = -71.4531042366253 | etot = -49.9334367099545 +610000 ekin = 9.30054046558592 | erot = 12.5719096406672 | epot = -71.8058868204232 | etot = -49.9334367141701 +611000 ekin = 9.09998277426936 | erot = 12.9832358345976 | epot = -72.0166553266489 | etot = -49.933436717782 +612000 ekin = 8.83381798261941 | erot = 13.2691152694542 | epot = -72.0363699714117 | etot = -49.9334367193381 +613000 ekin = 8.49783282733212 | erot = 13.4145896843968 | epot = -71.8458592296073 | etot = -49.9334367178784 +614000 ekin = 8.10282385729063 | erot = 13.4329804231055 | epot = -71.4692409938747 | etot = -49.9334367134786 +615000 ekin = 7.6754843053033 | erot = 13.3639670455377 | epot = -70.9728880580651 | etot = -49.9334367072241 +616000 ekin = 7.25407898483605 | erot = 13.2628400894521 | epot = -70.4503557749191 | etot = -49.9334367006309 +617000 ekin = 6.88089060450539 | erot = 13.1866181608022 | epot = -70.0009454603096 | etot = -49.9334366950021 +618000 ekin = 6.59435266200065 | erot = 13.1829361442061 | epot = -69.710725497309 | etot = -49.9334366911023 +619000 ekin = 6.42302569831928 | erot = 13.284295457854 | epot = -69.6407578453659 | etot = -49.9334366891927 +620000 ekin = 6.38233280989394 | erot = 13.5068914943409 | epot = -69.8226609933189 | etot = -49.933436689084 +621000 ekin = 6.47407410490947 | erot = 13.8532244873708 | epot = -70.2607352827226 | etot = -49.9334366904423 +622000 ekin = 6.6882328973603 | erot = 14.3148945805657 | epot = -70.9365641707862 | etot = -49.9334366928603 +623000 ekin = 7.00613993436046 | erot = 14.8751185925638 | epot = -71.8146952230787 | etot = -49.9334366961545 +624000 ekin = 7.40369975393462 | erot = 15.5093236026483 | epot = -72.8464600566424 | etot = -49.9334367000594 +625000 ekin = 7.85341892233954 | erot = 16.1852180464027 | epot = -73.9720736736374 | etot = -49.9334367048952 +626000 ekin = 8.324719146602 | erot = 16.8599319289495 | epot = -75.1180877864706 | etot = -49.9334367109191 +627000 ekin = 8.78345982137352 | erot = 17.4776172005369 | epot = -76.1945137398586 | etot = -49.9334367179482 +628000 ekin = 9.19295493488487 | erot = 17.9720241171043 | epot = -77.0984157768825 | etot = -49.9334367248933 +629000 ekin = 9.51863748538358 | erot = 18.2775776956347 | epot = -77.7296519108779 | etot = -49.9334367298596 +630000 ekin = 9.73601789214728 | erot = 18.3475811088435 | epot = -78.0170357280286 | etot = -49.9334367270378 +631000 ekin = 9.84717031282253 | erot = 18.1774007976277 | epot = -77.9580078352772 | etot = -49.933436724827 +632000 ekin = 9.86514165731601 | erot = 17.7977961669757 | epot = -77.5963745438562 | etot = -49.9334367195645 +633000 ekin = 9.80741211214886 | erot = 17.262632153246 | epot = -77.0034809785188 | etot = -49.9334367131239 +634000 ekin = 9.69704834099391 | erot = 16.6375206672738 | epot = -76.2680057155986 | etot = -49.9334367073309 +635000 ekin = 9.55480062387112 | erot = 15.9824182746176 | epot = -75.4706556016888 | etot = -49.9334367032001 +636000 ekin = 9.3944337691337 | erot = 15.3418801348258 | epot = -74.6697506047724 | etot = -49.9334367008129 +637000 ekin = 9.2220720857669 | erot = 14.7441119802455 | epot = -73.8996207656773 | etot = -49.9334366996649 +638000 ekin = 9.03836092901136 | erot = 14.2055872727831 | epot = -73.1773849008786 | etot = -49.9334366990841 +639000 ekin = 8.8417163270111 | erot = 13.7372137345065 | epot = -72.5123667600205 | etot = -49.9334366985029 +640000 ekin = 8.63137043880964 | erot = 13.34938465084 | epot = -71.9141917872224 | etot = -49.9334366975728 +641000 ekin = 8.40954916880358 | erot = 13.0548513789323 | epot = -71.3978372439143 | etot = -49.9334366961784 +642000 ekin = 8.18255898210743 | erot = 12.8693803232219 | epot = -70.9853759997273 | etot = -49.933436694398 +643000 ekin = 7.96078880311479 | erot = 12.8106076124048 | epot = -70.7048331079812 | etot = -49.9334366924617 +644000 ekin = 7.75858397895701 | erot = 12.895046023422 | epot = -70.5870666931113 | etot = -49.9334366907323 +645000 ekin = 7.59153605359928 | erot = 13.1346881329343 | epot = -70.659660876219 | etot = -49.9334366896854 +646000 ekin = 7.4714219313018 | erot = 13.5357483886256 | epot = -70.9406070095256 | etot = -49.9334366895982 +647000 ekin = 7.40688255499808 | erot = 14.093807462216 | epot = -71.434126708072 | etot = -49.9334366908579 +648000 ekin = 7.3947726179394 | erot = 14.7853448582919 | epot = -72.1135541746406 | etot = -49.9334366984093 +649000 ekin = 7.41215148581707 | erot = 15.5579695689084 | epot = -72.9035577588663 | etot = -49.9334367041409 +650000 ekin = 7.43748369398846 | erot = 16.3522656883817 | epot = -73.723186092836 | etot = -49.9334367104659 +651000 ekin = 7.44712966941582 | erot = 17.1032791639477 | epot = -74.4838455493625 | etot = -49.933436715999 +652000 ekin = 7.42218365700039 | erot = 17.7519733432208 | epot = -75.1075937196659 | etot = -49.9334367194447 +653000 ekin = 7.35498154076254 | erot = 18.256631588447 | epot = -75.5450498494313 | etot = -49.9334367202218 +654000 ekin = 7.2517712716901 | erot = 18.598343368647 | epot = -75.7835513590574 | etot = -49.9334367187203 +655000 ekin = 7.13014467414996 | erot = 18.7785589482672 | epot = -75.8421403383857 | etot = -49.9334367159685 +656000 ekin = 7.01280585603195 | erot = 18.811498691348 | epot = -75.7577412603866 | etot = -49.9334367130066 +657000 ekin = 6.92098821809362 | erot = 18.7164621309898 | epot = -75.5708870595303 | etot = -49.933436710447 +658000 ekin = 6.87020252984082 | erot = 18.5133762498954 | epot = -75.3170154881713 | etot = -49.9334367084351 +659000 ekin = 6.86904868061524 | erot = 18.221622832328 | epot = -75.024108219808 | etot = -49.9334367068648 +660000 ekin = 6.9202440611907 | erot = 17.8601865760474 | epot = -74.7138673428541 | etot = -49.933436705616 +661000 ekin = 7.02250789851937 | erot = 17.4471787302428 | epot = -74.4031233334707 | etot = -49.9334367047086 +662000 ekin = 7.1721656622903 | erot = 16.9978194560425 | epot = -74.1034218226649 | etot = -49.9334367043321 +663000 ekin = 7.36379572134484 | erot = 16.5210347162929 | epot = -73.8182671424275 | etot = -49.9334367047897 +664000 ekin = 7.58974310926842 | erot = 16.015745821036 | epot = -73.5389256366374 | etot = -49.933436706333 +665000 ekin = 7.83889852379622 | erot = 15.4688426540646 | epot = -73.2411778867683 | etot = -49.9334367089075 +666000 ekin = 8.09569815914898 | erot = 14.8574040047694 | epot = -72.8865388758488 | etot = -49.9334367119304 +667000 ekin = 8.34047460991551 | erot = 14.1568873291622 | epot = -72.4307986534121 | etot = -49.9334367143344 +668000 ekin = 8.55167804704053 | erot = 13.3539231505273 | epot = -71.8390379125769 | etot = -49.9334367150091 +669000 ekin = 8.70925293287445 | erot = 12.4582854453855 | epot = -71.1009750916909 | etot = -49.933436713431 +670000 ekin = 8.79758177059704 | erot = 11.5072080473696 | epot = -70.2382265279456 | etot = -49.933436709979 +671000 ekin = 8.806829701508 | erot = 10.5590297335602 | epot = -69.2992961407165 | etot = -49.9334367056483 +672000 ekin = 8.73288275171984 | erot = 9.67972128063836 | epot = -68.3460407337836 | etot = -49.9334367014254 +673000 ekin = 8.57696192212147 | erot = 8.92953158876448 | epot = -67.4399302087297 | etot = -49.9334366978437 +674000 ekin = 8.34564071467256 | erot = 8.35517289115185 | epot = -66.6342503007804 | etot = -49.933436694956 +675000 ekin = 8.05103177970298 | erot = 7.98833216293152 | epot = -65.9728006352283 | etot = -49.9334366925938 +676000 ekin = 7.7104008201603 | erot = 7.84792602077389 | epot = -65.4917635315679 | etot = -49.9334366906337 +677000 ekin = 7.34474807581417 | erot = 7.94294820989321 | epot = -65.2211329748236 | etot = -49.9334366891162 +678000 ekin = 6.97652326988432 | erot = 8.273959425869 | epot = -65.1839193839974 | etot = -49.9334366882441 +679000 ekin = 6.62703502456099 | erot = 8.8326449186269 | epot = -65.3931166315143 | etot = -49.9334366883265 +680000 ekin = 6.31408234083374 | erot = 9.59961963416757 | epot = -65.847138664739 | etot = -49.9334366897377 +681000 ekin = 6.05007024097138 | erot = 10.5409249737469 | epot = -66.5244319075782 | etot = -49.9334366928599 +682000 ekin = 5.84069686117359 | erot = 11.6040232368198 | epot = -67.3781567959513 | etot = -49.9334366979579 +683000 ekin = 5.68441215099936 | erot = 12.7150399583984 | epot = -68.3328888143209 | etot = -49.9334367049231 +684000 ekin = 5.57317083691089 | erot = 13.7803400926936 | epot = -69.2869476425548 | etot = -49.9334367129503 +685000 ekin = 5.49512330343633 | erot = 14.6959075814906 | epot = -70.1244676053778 | etot = -49.9334367204509 +686000 ekin = 5.43923671977557 | erot = 15.3654260750359 | epot = -70.7380995202957 | etot = -49.9334367254842 +687000 ekin = 5.4003758453289 | erot = 15.7221888728928 | epot = -71.0560014449076 | etot = -49.9334367266859 +688000 ekin = 5.38224990758936 | erot = 15.744983026696 | epot = -71.0606696583123 | etot = -49.9334367240269 +689000 ekin = 5.39639776099312 | erot = 15.4596385605578 | epot = -70.7894730403118 | etot = -49.9334367187609 +690000 ekin = 5.45787871144207 | erot = 14.9262956796592 | epot = -70.3176111037086 | etot = -49.9334367126074 +691000 ekin = 5.58031564629653 | erot = 14.2204427974029 | epot = -69.7341951506146 | etot = -49.9334367069152 +692000 ekin = 5.77268021078934 | erot = 13.4168709007514 | epot = -69.1229878130452 | etot = -49.9334367015044 +693000 ekin = 6.03848572893413 | erot = 12.5833910056357 | epot = -68.5553134330701 | etot = -49.9334366985003 +694000 ekin = 6.37471136529004 | erot = 11.7714633111127 | epot = -68.0796113729147 | etot = -49.933436696512 +695000 ekin = 6.77415007797664 | erot = 11.0181330989382 | epot = -67.7257198722996 | etot = -49.9334366953848 +696000 ekin = 7.22672456210878 | erot = 10.3500991256303 | epot = -67.5102603827706 | etot = -49.9334366950315 +697000 ekin = 7.71965128610211 | erot = 9.78480932550617 | epot = -67.4378973070206 | etot = -49.9334366954123 +698000 ekin = 8.23736470679943 | erot = 9.33123654404228 | epot = -67.5020379473337 | etot = -49.933436696492 +699000 ekin = 8.76153382981944 | erot = 8.99061023090674 | epot = -67.6855807589161 | etot = -49.9334366981899 +700000 ekin = 9.2715215974341 | erot = 8.75737705398687 | epot = -67.962335351764 | etot = -49.933436700343 +701000 ekin = 9.74214098374746 | erot = 8.61946007694512 | epot = -68.2950377641907 | etot = -49.9334367034981 +702000 ekin = 10.1452112687015 | erot = 8.55928312120505 | epot = -68.6379310960394 | etot = -49.9334367061329 +703000 ekin = 10.4587930030361 | erot = 8.55974434414932 | epot = -68.9519740551977 | etot = -49.9334367080123 +704000 ekin = 10.6678411441203 | erot = 8.60820420723839 | epot = -69.2094820600658 | etot = -49.9334367087071 +705000 ekin = 10.7665498374596 | erot = 8.70023426604803 | epot = -69.4002208115681 | etot = -49.9334367080605 +706000 ekin = 10.7588048076212 | erot = 8.84126944064561 | epot = -69.5335109545564 | etot = -49.9334367062896 +707000 ekin = 10.6564483688995 | erot = 9.04518277440377 | epot = -69.6350678472186 | etot = -49.9334367039153 +708000 ekin = 10.4759748100134 | erot = 9.33018435423022 | epot = -69.7395958657862 | etot = -49.9334367015426 +709000 ekin = 10.2349383723162 | erot = 9.71377701816848 | epot = -69.8821520901019 | etot = -49.9334366996172 +710000 ekin = 9.94939019034938 | erot = 10.2088106032918 | epot = -70.0916374919401 | etot = -49.9334366982989 +711000 ekin = 9.63303801869973 | erot = 10.8217465783858 | epot = -70.388221294592 | etot = -49.9334366975064 +712000 ekin = 9.2979059702487 | erot = 11.5527669206084 | epot = -70.7841095879486 | etot = -49.9334366970915 +713000 ekin = 8.95557547299259 | erot = 12.3963504873229 | epot = -71.2853626573237 | etot = -49.9334366970082 +714000 ekin = 8.617973595347 | erot = 13.3409900929415 | epot = -71.8924003856787 | etot = -49.9334366973902 +715000 ekin = 8.29712952353144 | erot = 14.3676387566984 | epot = -72.5982049787211 | etot = -49.9334366984912 +716000 ekin = 8.00398725900128 | erot = 15.4475133380728 | epot = -73.3849372976347 | etot = -49.9334367005607 +717000 ekin = 7.74683519043469 | erot = 16.5404526855597 | epot = -74.2207245796401 | etot = -49.9334367036457 +718000 ekin = 7.52982507900723 | erot = 17.5950557079123 | epot = -75.0583174948218 | etot = -49.9334367079023 +719000 ekin = 7.35243516423642 | erot = 18.5497013195426 | epot = -75.8355731964305 | etot = -49.9334367126514 +720000 ekin = 7.21118318121855 | erot = 19.3392479278478 | epot = -76.4838678262561 | etot = -49.9334367171898 +721000 ekin = 7.10169759026176 | erot = 19.9036057067636 | epot = -76.9387400178502 | etot = -49.9334367208248 +722000 ekin = 7.02044686322979 | erot = 20.1972584111814 | epot = -77.1511419967982 | etot = -49.933436722387 +723000 ekin = 6.96887965469435 | erot = 20.1990914031759 | epot = -77.1014077792607 | etot = -49.9334367213905 +724000 ekin = 6.95516719908128 | erot = 19.9185959405088 | epot = -76.8071998575259 | etot = -49.9334367179358 +725000 ekin = 6.99328744836862 | erot = 19.3950419519746 | epot = -76.32176611311 | etot = -49.9334367127668 +726000 ekin = 7.09984572443388 | erot = 18.6900231615959 | epot = -75.7233055929846 | etot = -49.9334367069548 +727000 ekin = 7.28975977557264 | erot = 17.8763690647887 | epot = -75.0995655418772 | etot = -49.9334367015159 +728000 ekin = 7.57226569432855 | erot = 17.027291264949 | epot = -74.5329936564447 | etot = -49.9334366971671 +729000 ekin = 7.94819326112271 | erot = 16.2083660373957 | epot = -74.0899959927799 | etot = -49.9334366942615 +730000 ekin = 8.40885783994521 | erot = 15.4730324365404 | epot = -73.8153269693346 | etot = -49.933436692849 +731000 ekin = 8.93653983578192 | erot = 14.8609748013039 | epot = -73.7309513298607 | etot = -49.9334366927749 +732000 ekin = 9.50625303498499 | erot = 14.398295254732 | epot = -73.8379849835087 | etot = -49.9334366937918 +733000 ekin = 10.0882454137722 | erot = 14.0984617273564 | epot = -74.1201438367855 | etot = -49.9334366956568 +734000 ekin = 10.6505846051446 | erot = 13.9633900358324 | epot = -74.5474113391439 | etot = -49.933436698167 +735000 ekin = 11.1614098847907 | erot = 13.9845407949562 | epot = -75.0793873808749 | etot = -49.9334367011279 +736000 ekin = 11.5908641046552 | erot = 14.1443786489366 | epot = -75.668679457882 | etot = -49.9334367042901 +737000 ekin = 11.9130268000472 | erot = 14.4186949532956 | epot = -76.2651584606395 | etot = -49.9334367072967 +738000 ekin = 12.1081074329298 | erot = 14.7799937728837 | epot = -76.8215379155438 | etot = -49.9334367097304 +739000 ekin = 12.1647528301792 | erot = 15.2014921459777 | epot = -77.299681687379 | etot = -49.933436711222 +740000 ekin = 12.0818547626869 | erot = 15.6606440165028 | epot = -77.6759354907942 | etot = -49.9334367116045 +741000 ekin = 11.8690601672769 | erot = 16.1409035861964 | epot = -77.9434004644811 | etot = -49.9334367110078 +742000 ekin = 11.5454682619335 | erot = 16.6309355139422 | epot = -78.109840485719 | etot = -49.9334367098433 +743000 ekin = 11.1366225376696 | erot = 17.1214741633598 | epot = -78.1915334096987 | etot = -49.9334367086694 +744000 ekin = 10.6705301540866 | erot = 17.6010237793427 | epot = -78.2049906414304 | etot = -49.9334367080012 +745000 ekin = 10.1737520695959 | erot = 18.052092950075 | epot = -78.1592817278147 | etot = -49.9334367081438 +746000 ekin = 9.6685013127403 | erot = 18.4494857322339 | epot = -78.0514237540745 | etot = -49.9334367091003 +747000 ekin = 9.17126973076506 | erot = 18.7614465755014 | epot = -77.8661530168527 | etot = -49.9334367105863 +748000 ekin = 8.69297393764094 | erot = 18.953728130683 | epot = -77.5801387804948 | etot = -49.9334367121709 +749000 ekin = 8.24016858931027 | erot = 18.9943262077066 | epot = -77.1679315103983 | etot = -49.9334367133814 +750000 ekin = 7.81665899712657 | erot = 18.8585564743736 | epot = -76.6086521854012 | etot = -49.9334367139011 +751000 ekin = 7.42490357418608 | erot = 18.5327488588056 | epot = -75.891089146604 | etot = -49.9334367136123 +752000 ekin = 7.06688992057231 | erot = 18.0154570969018 | epot = -75.0157837300385 | etot = -49.9334367125643 +753000 ekin = 6.744505124284 | erot = 17.3167499794558 | epot = -73.9946918146284 | etot = -49.9334367108887 +754000 ekin = 6.45964482993023 | erot = 16.456483060898 | epot = -72.8495645995444 | etot = -49.9334367087162 +755000 ekin = 6.21433593468652 | erot = 15.4623891983238 | epot = -71.6101618391579 | etot = -49.9334367061475 +756000 ekin = 6.01102239399577 | erot = 14.3683296041341 | epot = -70.3127887013935 | etot = -49.9334367032637 +757000 ekin = 5.85298993013194 | erot = 13.2131589078038 | epot = -68.999585537915 | etot = -49.9334366999792 +758000 ekin = 5.74477587284935 | erot = 12.0391225468939 | epot = -67.7173351163856 | etot = -49.9334366966423 +759000 ekin = 5.69192064864643 | erot = 10.8875839734322 | epot = -66.5129413157298 | etot = -49.9334366936513 +760000 ekin = 5.7011745396041 | erot = 9.79576401849851 | epot = -65.4303752490455 | etot = -49.9334366909429 +761000 ekin = 5.78056045511594 | erot = 8.79564789186458 | epot = -64.50964503564 | etot = -49.9334366886595 +762000 ekin = 5.93878225215652 | erot = 7.91237636455522 | epot = -63.7845953036168 | etot = -49.9334366869051 +763000 ekin = 6.18436172780979 | erot = 7.16346434501524 | epot = -63.2812627585723 | etot = -49.9334366857473 +764000 ekin = 6.52454675169063 | erot = 6.55876560277926 | epot = -63.0167490397062 | etot = -49.9334366852363 +765000 ekin = 6.96404799964301 | erot = 6.10094289751422 | epot = -62.9984275825647 | etot = -49.9334366854075 +766000 ekin = 7.50369090335682 | erot = 5.78618752604388 | epot = -63.2233151157002 | etot = -49.9334366862995 +767000 ekin = 8.13911242252144 | erot = 5.60500996894259 | epot = -63.6775590794025 | etot = -49.9334366879384 +768000 ekin = 8.85968786592072 | erot = 5.54304366990311 | epot = -64.3361682261375 | etot = -49.9334366903137 +769000 ekin = 9.64793234063518 | erot = 5.58192554387106 | epot = -65.163294577859 | etot = -49.9334366933527 +770000 ekin = 10.4796582497402 | erot = 5.70040197416269 | epot = -66.1134969207945 | etot = -49.9334366968916 +771000 ekin = 11.3236336972485 | erot = 5.87607544107288 | epot = -67.1331458396591 | etot = -49.9334367013377 +772000 ekin = 12.1386957385345 | erot = 6.08706480596381 | epot = -68.1591972498816 | etot = -49.9334367053833 +773000 ekin = 12.8870213668668 | erot = 6.31151513691576 | epot = -69.1319732127323 | etot = -49.9334367089498 +774000 ekin = 13.5351523878613 | erot = 6.53122680630184 | epot = -69.9998159058268 | etot = -49.9334367116636 +775000 ekin = 14.0571973920993 | erot = 6.73342010746164 | epot = -70.7240542128492 | etot = -49.9334367132882 +776000 ekin = 14.4375527090118 | erot = 6.91134875336251 | epot = -71.2823381761708 | etot = -49.9334367137965 +777000 ekin = 14.6717866848274 | erot = 7.06376577929917 | epot = -71.6689891775052 | etot = -49.9334367133787 +778000 ekin = 14.7653808590857 | erot = 7.19344155377075 | epot = -71.8922591252416 | etot = -49.9334367123852 +779000 ekin = 14.730693855013 | erot = 7.30529771885497 | epot = -71.9694282850543 | etot = -49.9334367111863 +780000 ekin = 14.5832545302354 | erot = 7.40496111443451 | epot = -71.9216523546833 | etot = -49.9334367100134 +781000 ekin = 14.3388697346797 | erot = 7.49845716245022 | epot = -71.7707636059834 | etot = -49.9334367088535 +782000 ekin = 14.012632236989 | erot = 7.59321586742884 | epot = -71.5392848119177 | etot = -49.9334367074999 +783000 ekin = 13.6198123290852 | erot = 7.69972925708741 | epot = -71.2529782919019 | etot = -49.9334367057293 +784000 ekin = 13.1775031485212 | erot = 7.83255954691441 | epot = -70.9434993989344 | etot = -49.9334367034988 +785000 ekin = 12.7055342140841 | erot = 8.00936494240152 | epot = -70.648335857571 | etot = -49.9334367010853 +786000 ekin = 12.2248371391007 | erot = 8.24851507754314 | epot = -70.4067889156156 | etot = -49.9334366989718 +787000 ekin = 11.7555342913329 | erot = 8.56369046309548 | epot = -70.2526614521278 | etot = -49.9334366976994 +788000 ekin = 11.3126236422298 | erot = 8.96026774265187 | epot = -70.2063280824941 | etot = -49.9334366976124 +789000 ekin = 10.9031119972051 | erot = 9.43314525738494 | epot = -70.269693953305 | etot = -49.9334366987149 +790000 ekin = 10.5250635297466 | erot = 9.9675348458216 | epot = -70.4260350762463 | etot = -49.9334367006781 +791000 ekin = 10.1691331640835 | erot = 10.5422631476455 | epot = -70.6448330147032 | etot = -49.9334367029742 +792000 ekin = 9.82205839233272 | erot = 11.1341190394736 | epot = -70.889614136888 | etot = -49.9334367050817 +793000 ekin = 9.47084478061163 | erot = 11.7217151487463 | epot = -71.1259966359825 | etot = -49.9334367066245 +794000 ekin = 9.10632235966735 | erot = 12.2880425704295 | epot = -71.3278016375495 | etot = -49.9334367074527 +795000 ekin = 8.72525787161047 | erot = 12.8212831283708 | epot = -71.4799777074429 | etot = -49.9334367074616 +796000 ekin = 8.33088740352323 | erot = 13.3158307221971 | epot = -71.5801548324682 | etot = -49.9334367067479 +797000 ekin = 7.93221366070309 | erot = 13.7725019330702 | epot = -71.6381522992101 | etot = -49.9334367054368 +798000 ekin = 7.54257513537372 | erot = 14.1976537465394 | epot = -71.6736655856302 | etot = -49.9334367037171 +799000 ekin = 7.17781194150715 | erot = 14.6018729765565 | epot = -71.7131216199341 | etot = -49.9334367018705 +800000 ekin = 6.85418083665888 | erot = 14.9975945327312 | epot = -71.7852120695712 | etot = -49.9334367001811 +801000 ekin = 6.58592787556476 | erot = 15.3953862375861 | epot = -71.9147508125572 | etot = -49.9334366994063 +802000 ekin = 6.38182484891886 | erot = 15.7994624725331 | epot = -72.1147240206144 | etot = -49.9334366991624 +803000 ekin = 6.24578962491507 | erot = 16.2061575172937 | epot = -72.3853838428568 | etot = -49.933436700648 +804000 ekin = 6.17330996103834 | erot = 16.5988082575579 | epot = -72.705554922415 | etot = -49.9334367038188 +805000 ekin = 6.15098228402561 | erot = 16.9456603306619 | epot = -73.0300793226669 | etot = -49.9334367079793 +806000 ekin = 6.15947173672835 | erot = 17.204465643924 | epot = -73.2973740932042 | etot = -49.9334367125519 +807000 ekin = 6.17750077526089 | erot = 17.3287749580178 | epot = -73.4397124498275 | etot = -49.9334367165488 +808000 ekin = 6.18647751295405 | erot = 17.2774290380355 | epot = -73.3973432699773 | etot = -49.9334367189878 +809000 ekin = 6.17461069446069 | erot = 17.0246492195491 | epot = -73.1326966332165 | etot = -49.9334367192067 +810000 ekin = 6.13919982879456 | erot = 16.5673936172911 | epot = -72.6400301631896 | etot = -49.933436717104 +811000 ekin = 6.08590405422783 | erot = 15.9262499108383 | epot = -71.9455906783194 | etot = -49.9334367132534 +812000 ekin = 6.02727840079 | erot = 15.1427857222595 | epot = -71.1035008312158 | etot = -49.9334367081663 +813000 ekin = 5.97994559138709 | erot = 14.2732350592946 | epot = -70.1866173535962 | etot = -49.9334367029146 +814000 ekin = 5.96019407075526 | erot = 13.3776408789709 | epot = -69.2712716479184 | etot = -49.9334366981922 +815000 ekin = 5.98147951144783 | erot = 12.5120766101507 | epot = -68.4269928159851 | etot = -49.9334366943865 +816000 ekin = 6.05315781455285 | erot = 11.7238262965607 | epot = -67.710420802737 | etot = -49.9334366916234 +817000 ekin = 6.18015071648599 | erot = 11.0493436793551 | epot = -67.1629310857236 | etot = -49.9334366898825 +818000 ekin = 6.3634320933152 | erot = 10.5142840563038 | epot = -66.8111528386133 | etot = -49.9334366889943 +819000 ekin = 6.60007567205162 | erot = 10.1338232847715 | epot = -66.6673356460786 | etot = -49.9334366892555 +820000 ekin = 6.88150211743858 | erot = 9.91159836404286 | epot = -66.7265371718921 | etot = -49.9334366904106 +821000 ekin = 7.19506666882379 | erot = 9.84129146074887 | epot = -66.969794821999 | etot = -49.9334366924264 +822000 ekin = 7.52435980178613 | erot = 9.90716288825253 | epot = -67.3649593852532 | etot = -49.9334366952145 +823000 ekin = 7.84992228277147 | erot = 10.0851600965204 | epot = -67.8685190771807 | etot = -49.9334366978889 +824000 ekin = 8.15279302392839 | erot = 10.3470779179228 | epot = -68.4333076432256 | etot = -49.9334367013745 +825000 ekin = 8.41311666021598 | erot = 10.6607446583175 | epot = -69.0072980232389 | etot = -49.9334367047055 +826000 ekin = 8.61249186814264 | erot = 10.9940344469789 | epot = -69.5399630224921 | etot = -49.9334367073706 +827000 ekin = 8.73743000150763 | erot = 11.3203117200469 | epot = -69.9911784304707 | etot = -49.9334367089162 +828000 ekin = 8.78189553875811 | erot = 11.6226054161918 | epot = -70.3379376640229 | etot = -49.933436709073 +829000 ekin = 8.7490083554955 | erot = 11.8958537707843 | epot = -70.5782988341314 | etot = -49.9334367078516 +830000 ekin = 8.65139592842453 | erot = 12.1464179476435 | epot = -70.7312505816181 | etot = -49.93343670555 +831000 ekin = 8.5049427767622 | erot = 12.3857635082366 | epot = -70.824142989187 | etot = -49.9334367041882 +832000 ekin = 8.32916055642671 | erot = 12.6288888017249 | epot = -70.8914860593735 | etot = -49.9334367012219 +833000 ekin = 8.15183535333848 | erot = 12.8934079010539 | epot = -70.9786799532708 | etot = -49.9334366988784 +834000 ekin = 7.99907278376575 | erot = 13.1899071858843 | epot = -71.1224166672267 | etot = -49.9334366975767 +835000 ekin = 7.8918783520446 | erot = 13.51888698887 | epot = -71.3442020384175 | etot = -49.9334366975029 +836000 ekin = 7.84388537229555 | erot = 13.8699943193951 | epot = -71.6473163903007 | etot = -49.9334366986101 +837000 ekin = 7.86044932601213 | erot = 14.2233719535747 | epot = -72.0172579802332 | etot = -49.9334367006464 +838000 ekin = 7.93910809383378 | erot = 14.5528008610184 | epot = -72.425345658041 | etot = -49.9334367031888 +839000 ekin = 8.07122306537679 | erot = 14.8302605050415 | epot = -72.8349202761183 | etot = -49.9334367057 +840000 ekin = 8.2444655423568 | erot = 15.0313446268275 | epot = -73.2092468768182 | etot = -49.9334367076339 +841000 ekin = 8.44565195528976 | erot = 15.1405292660009 | epot = -73.5196179298625 | etot = -49.9334367085719 +842000 ekin = 8.66328937904598 | erot = 15.1548179227718 | epot = -73.7515440101925 | etot = -49.9334367083748 +843000 ekin = 8.8892070628438 | erot = 15.0843018299111 | epot = -73.9069456000073 | etot = -49.9334367072525 +844000 ekin = 9.11892160102442 | erot = 14.9490168365956 | epot = -74.0013751433164 | etot = -49.9334367056964 +845000 ekin = 9.35084016236178 | erot = 14.7729101070013 | epot = -74.05718697366 | etot = -49.9334367042969 +846000 ekin = 9.58480624612782 | erot = 14.5769727649397 | epot = -74.0952157145914 | etot = -49.9334367035239 +847000 ekin = 9.82062376128124 | erot = 14.3739562460594 | epot = -74.1280167109161 | etot = -49.9334367035755 +848000 ekin = 10.0570459043257 | erot = 14.1664338893076 | epot = -74.156916497965 | etot = -49.9334367043317 +849000 ekin = 10.2914310227017 | erot = 13.9486330728702 | epot = -74.1735008010071 | etot = -49.9334367054352 +850000 ekin = 10.5200017142957 | erot = 13.7110119886428 | epot = -74.1644504093987 | etot = -49.9334367064603 +851000 ekin = 10.7384803462379 | erot = 13.4455029516737 | epot = -74.1174200050005 | etot = -49.9334367070889 +852000 ekin = 10.9428323033991 | erot = 13.1491363437732 | epot = -74.0254053544163 | etot = -49.933436707244 +853000 ekin = 11.1299150793994 | erot = 12.8245768790877 | epot = -73.8879286655677 | etot = -49.9334367070806 +854000 ekin = 11.2979634933129 | erot = 12.4776173943457 | epot = -73.7090175945331 | etot = -49.9334367068744 +855000 ekin = 11.446963766283 | erot = 12.1131194462544 | epot = -73.4935199194024 | etot = -49.933436706865 +856000 ekin = 11.5790087133663 | erot = 11.7315500677249 | epot = -73.2439954882093 | etot = -49.9334367071181 +857000 ekin = 11.6987080002491 | erot = 11.3281299269516 | epot = -72.9602746334633 | etot = -49.9334367062627 +858000 ekin = 11.8142530286861 | erot = 10.901031121527 | epot = -72.6487208569823 | etot = -49.9334367067692 +859000 ekin = 11.9332104303187 | erot = 10.4445616968173 | epot = -72.3112088339654 | etot = -49.9334367068294 +860000 ekin = 12.0636090868394 | erot = 9.95521311106996 | epot = -71.9522589040587 | etot = -49.9334367061494 +861000 ekin = 12.2139179047323 | erot = 9.44036583177209 | epot = -71.5877204411663 | etot = -49.9334367046619 +862000 ekin = 12.3911302810443 | erot = 8.92087657030383 | epot = -71.2454435539794 | etot = -49.9334367026313 +863000 ekin = 12.5982733631874 | erot = 8.42930400279383 | epot = -70.9610140666498 | etot = -49.9334367006686 +864000 ekin = 12.831852804783 | erot = 8.00321132274768 | epot = -70.768500827096 | etot = -49.9334366995654 +865000 ekin = 13.0802810159932 | erot = 7.67501011452693 | epot = -70.6887278304442 | etot = -49.933436699924 +866000 ekin = 13.3258003937717 | erot = 7.46434239394174 | epot = -70.723579487828 | etot = -49.9334367001145 +867000 ekin = 13.5483777058287 | erot = 7.37573702192118 | epot = -70.8575514306229 | etot = -49.933436702873 +868000 ekin = 13.7260761156947 | erot = 7.39264351054933 | epot = -71.0521563312998 | etot = -49.9334367050558 +869000 ekin = 13.8458058823138 | erot = 7.49414572985504 | epot = -71.2733883181141 | etot = -49.9334367059453 +870000 ekin = 13.9046600886285 | erot = 7.66358743007335 | epot = -71.5016842268922 | etot = -49.9334367081903 +871000 ekin = 13.8960585004465 | erot = 7.88733345658181 | epot = -71.7168286647946 | etot = -49.9334367077664 +872000 ekin = 13.8246751721402 | erot = 8.15489545476625 | epot = -71.9130073341014 | etot = -49.9334367071949 +873000 ekin = 13.7011361659621 | erot = 8.45583645757423 | epot = -72.09040933028 | etot = -49.9334367067436 +874000 ekin = 13.5424081255665 | erot = 8.77750687622158 | epot = -72.2533517069974 | etot = -49.9334367052094 +875000 ekin = 13.3641904898362 | erot = 9.10395551734411 | epot = -72.4015827123631 | etot = -49.9334367051827 +876000 ekin = 13.1761666319033 | erot = 9.4189692580622 | epot = -72.5285725948025 | etot = -49.9334367048371 +877000 ekin = 12.989733153409 | erot = 9.70973691407686 | epot = -72.6329067715772 | etot = -49.9334367040914 +878000 ekin = 12.8170836818463 | erot = 9.96795108599851 | epot = -72.7184714713864 | etot = -49.9334367035416 +879000 ekin = 12.6680681076849 | erot = 10.1869039997134 | epot = -72.7884088106613 | etot = -49.933436703263 +880000 ekin = 12.5485677829416 | erot = 10.360172238643 | epot = -72.8421767251618 | etot = -49.9334367035772 +881000 ekin = 12.4586640761212 | erot = 10.4797974742167 | epot = -72.871898254959 | etot = -49.9334367046212 +882000 ekin = 12.3916540723878 | erot = 10.5354740122172 | epot = -72.8605647908176 | etot = -49.9334367062126 +883000 ekin = 12.3349006012333 | erot = 10.5163792201282 | epot = -72.784716529318 | etot = -49.9334367079565 +884000 ekin = 12.2717096494548 | erot = 10.4148307307664 | epot = -72.6199770891965 | etot = -49.9334367089752 +885000 ekin = 12.1859999114775 | erot = 10.2325314579947 | epot = -72.3519680786886 | etot = -49.9334367092164 +886000 ekin = 12.0660600094667 | erot = 9.98113360782834 | epot = -71.980630324472 | etot = -49.933436707177 +887000 ekin = 11.9066640240886 | erot = 9.69017126637074 | epot = -71.5302719956084 | etot = -49.9334367051491 +888000 ekin = 11.7031668864977 | erot = 9.40001855012972 | epot = -71.0366221381431 | etot = -49.9334367015157 +889000 ekin = 11.4630530594946 | erot = 9.15343792253717 | epot = -70.5499276802314 | etot = -49.9334366981996 +890000 ekin = 11.1987209290775 | erot = 8.98605396753113 | epot = -70.1182115923965 | etot = -49.9334366957879 +891000 ekin = 10.9233111472025 | erot = 8.92029234168423 | epot = -69.7770401833661 | etot = -49.9334366944794 +892000 ekin = 10.6492398277695 | erot = 8.96369676357743 | epot = -69.5463732855374 | etot = -49.9334366941905 +893000 ekin = 10.3877929472456 | erot = 9.11033168329062 | epot = -69.431561325202 | etot = -49.9334366946658 +894000 ekin = 10.1494275348444 | erot = 9.34401274104991 | epot = -69.4268769714607 | etot = -49.9334366955664 +895000 ekin = 9.94444446372759 | erot = 9.64226259712003 | epot = -69.5201437574336 | etot = -49.933436696586 +896000 ekin = 9.78365577864041 | erot = 9.98061881115325 | epot = -69.6977112871638 | etot = -49.9334366973702 +897000 ekin = 9.67858194014779 | erot = 10.3366132209055 | epot = -69.9486318588918 | etot = -49.9334366978385 +898000 ekin = 9.64075567540845 | erot = 10.6919016549755 | epot = -70.2660940284665 | etot = -49.9334366980826 +899000 ekin = 9.68004571016644 | erot = 11.0326643705369 | epot = -70.6461467790468 | etot = -49.9334366983435 +900000 ekin = 9.80242718993076 | erot = 11.3484734126709 | epot = -71.084337301492 | etot = -49.9334366988904 +901000 ekin = 10.0079867841216 | erot = 11.6305317090574 | epot = -71.5719551930728 | etot = -49.9334366998938 +902000 ekin = 10.28991293803 | erot = 11.8702049221031 | epot = -72.0935545615133 | etot = -49.9334367013802 +903000 ekin = 10.6348280320447 | erot = 12.0586224306225 | epot = -72.6268871658226 | etot = -49.9334367031554 +904000 ekin = 11.0243272479324 | erot = 12.1875535947934 | epot = -73.145317547711 | etot = -49.9334367049852 +905000 ekin = 11.4372262794084 | erot = 12.2506292976041 | epot = -73.6212922836315 | etot = -49.933436706619 +906000 ekin = 11.8518934288994 | erot = 12.2446242606477 | epot = -74.0299543974295 | etot = -49.9334367078824 +907000 ekin = 12.2481266389201 | erot = 12.1701657665188 | epot = -74.351729114148 | etot = -49.9334367087091 +908000 ekin = 12.6082582209218 | erot = 12.0316322966321 | epot = -74.5733272267001 | etot = -49.9334367091463 +909000 ekin = 12.917445581968 | erot = 11.8363878398617 | epot = -74.6872701311254 | etot = -49.9334367092957 +910000 ekin = 13.1633580105045 | erot = 11.5937735117952 | epot = -74.6905682315581 | etot = -49.9334367092584 +911000 ekin = 13.3356415621017 | erot = 11.3143470991352 | epot = -74.5834253703139 | etot = -49.933436709077 +912000 ekin = 13.425596568237 | erot = 11.0097178906581 | epot = -74.3687511676035 | etot = -49.9334367087083 +913000 ekin = 13.4301864972375 | erot = 10.6932440962164 | epot = -74.056867299607 | etot = -49.9334367061531 +914000 ekin = 13.3769940125857 | erot = 10.3811500400916 | epot = -73.6915807586478 | etot = -49.9334367059705 +915000 ekin = 13.2641557141347 | erot = 10.0882130475995 | epot = -73.2858054672313 | etot = -49.933436705497 +916000 ekin = 13.0837312497424 | erot = 9.83018237236329 | epot = -72.8473503269087 | etot = -49.9334367048031 +917000 ekin = 12.8312481510179 | erot = 9.62294454951148 | epot = -72.3876294045856 | etot = -49.9334367040562 +918000 ekin = 12.5057291534266 | erot = 9.48024983823758 | epot = -71.9194156950861 | etot = -49.9334367034219 +919000 ekin = 12.1093169180432 | erot = 9.41163285905158 | epot = -71.4543864807244 | etot = -49.9334367036296 +920000 ekin = 11.6422865006934 | erot = 9.42287047205446 | epot = -70.9985936755824 | etot = -49.9334367028345 +921000 ekin = 11.1169457295372 | erot = 9.51466229501161 | epot = -70.5650447264646 | etot = -49.9334367019158 +922000 ekin = 10.5550472140296 | erot = 9.68352501363233 | epot = -70.1720089283617 | etot = -49.9334367006998 +923000 ekin = 9.98441850036398 | erot = 9.92400943507129 | epot = -69.8418646346123 | etot = -49.933436699177 +924000 ekin = 9.43763475528215 | erot = 10.2296922494978 | epot = -69.6007637023709 | etot = -49.933436697591 +925000 ekin = 8.94863290042417 | erot = 10.592921289405 | epot = -69.4749908861711 | etot = -49.9334366963419 +926000 ekin = 8.54812299742105 | erot = 11.003729609764 | epot = -69.4852893029582 | etot = -49.9334366957731 +927000 ekin = 8.25958093087947 | erot = 11.4489178471945 | epot = -69.6419354740825 | etot = -49.9334366960085 +928000 ekin = 8.11336972326081 | erot = 11.9118540028711 | epot = -69.9586604226551 | etot = -49.9334366965232 +929000 ekin = 8.06162796654599 | erot = 12.3783092987422 | epot = -70.3733740125528 | etot = -49.9334367472646 +930000 ekin = 8.11332481200163 | erot = 12.8482520254932 | epot = -70.8950135415971 | etot = -49.9334367041023 +931000 ekin = 8.66218357016193 | erot = 13.2899790801566 | epot = -71.8855994294219 | etot = -49.9334367791033 +932000 ekin = 9.18948394947728 | erot = 13.6579503931781 | epot = -72.7808710530632 | etot = -49.9334367104079 +933000 ekin = 9.79417016839173 | erot = 13.9483173133746 | epot = -73.6759241999747 | etot = -49.9334367182084 +934000 ekin = 10.4207852553787 | erot = 14.1310962185635 | epot = -74.4853181968414 | etot = -49.9334367228992 +935000 ekin = 10.9969920696613 | erot = 14.1631931275595 | epot = -75.0936219236271 | etot = -49.9334367264063 +936000 ekin = 11.4754171704122 | erot = 14.0243625870535 | epot = -75.4332164855681 | etot = -49.9334367281024 +937000 ekin = 11.828115794495 | erot = 13.7138200009053 | epot = -75.4753725232106 | etot = -49.9334367278102 +938000 ekin = 12.0415685894037 | erot = 13.2461818683061 | epot = -75.2211871837423 | etot = -49.9334367260325 +939000 ekin = 12.114582947563 | erot = 12.6496470029865 | epot = -74.6976666731984 | etot = -49.9334367226489 +940000 ekin = 12.0589112708375 | erot = 11.9625634903802 | epot = -73.9549114795693 | etot = -49.9334367183516 +941000 ekin = 11.8960551688751 | erot = 11.228842334653 | epot = -73.0583342171364 | etot = -49.9334367136083 +942000 ekin = 11.6544532359061 | erot = 10.4934965269952 | epot = -72.081386471699 | etot = -49.9334367087977 +943000 ekin = 11.3669373499361 | erot = 9.79913167083184 | epot = -71.0995057249687 | etot = -49.9334367042008 +944000 ekin = 11.0683221475717 | erot = 9.1835118182396 | epot = -70.1852706658605 | etot = -49.9334367000492 +945000 ekin = 10.7929590511223 | erot = 8.67788366896716 | epot = -69.4042794166669 | etot = -49.9334366965775 +946000 ekin = 10.5720940699664 | erot = 8.30555132204176 | epot = -68.8110820860617 | etot = -49.9334366940535 +947000 ekin = 10.431026077989 | erot = 8.08030170253007 | epot = -68.4447644732885 | etot = -49.9334366927694 +948000 ekin = 10.3863587492407 | erot = 8.00467877116281 | epot = -68.324474213363 | etot = -49.9334366929595 +949000 ekin = 10.443969831977 | erot = 8.06864252756914 | epot = -68.4460490542299 | etot = -49.9334366946837 +950000 ekin = 10.5984527950567 | erot = 8.24950150875679 | epot = -68.781391001546 | etot = -49.9334366977325 +951000 ekin = 10.8345056210697 | erot = 8.51385964371356 | epot = -69.2818019664129 | etot = -49.9334367016296 +952000 ekin = 11.1300987903813 | erot = 8.82166130464103 | epot = -69.885196800763 | etot = -49.9334367057407 +953000 ekin = 11.4620681606301 | erot = 9.13289977458331 | epot = -70.5284046439579 | etot = -49.9334367087445 +954000 ekin = 11.8086055714193 | erot = 9.41351972724564 | epot = -71.1555620102617 | etot = -49.9334367115968 +955000 ekin = 12.1486594940869 | erot = 9.63629965849216 | epot = -71.7183958659123 | etot = -49.9334367133333 +956000 ekin = 12.4666814283382 | erot = 9.78498285392056 | epot = -72.1851009961974 | etot = -49.9334367139387 +957000 ekin = 12.752812250671 | erot = 9.85475378818911 | epot = -72.5410027524423 | etot = -49.9334367135821 +958000 ekin = 13.0020596902883 | erot = 9.85085290315995 | epot = -72.7863493059855 | etot = -49.9334367125373 +959000 ekin = 13.2129949609854 | erot = 9.78594808534103 | epot = -72.9323797574491 | etot = -49.9334367111227 +960000 ekin = 13.38635535286 | erot = 9.67694964959962 | epot = -72.9967417120899 | etot = -49.9334367096303 +961000 ekin = 13.5237851667308 | erot = 9.54187021053885 | epot = -72.9990920855742 | etot = -49.9334367083045 +962000 ekin = 13.626808300571 | erot = 9.39714419142608 | epot = -72.9573891993236 | etot = -49.9334367073265 +963000 ekin = 13.6960515850022 | erot = 9.25563590647102 | epot = -72.8851241982819 | etot = -49.9334367068086 +964000 ekin = 13.7307368673975 | erot = 9.12544546230701 | epot = -72.7896190364922 | etot = -49.9334367067877 +965000 ekin = 13.7285055346103 | erot = 9.00957498548651 | epot = -72.6715172273075 | etot = -49.9334367072107 +966000 ekin = 13.6856873969798 | erot = 8.90650288415293 | epot = -72.5256269890622 | etot = -49.9334367079294 +967000 ekin = 13.5981291269817 | erot = 8.81166698280912 | epot = -72.3432328184944 | etot = -49.9334367087035 +968000 ekin = 13.4626202698355 | erot = 8.71972454046941 | epot = -72.1157815195311 | etot = -49.9334367092262 +969000 ekin = 13.2787926255078 | erot = 8.62723465149127 | epot = -71.8394639861855 | etot = -49.9334367091864 +970000 ekin = 13.0511641579098 | erot = 8.53517282507499 | epot = -71.5197736913331 | etot = -49.9334367083484 +971000 ekin = 12.7908355002666 | erot = 8.45057810217557 | epot = -71.174850309069 | etot = -49.9334367066268 +972000 ekin = 12.5173507598131 | erot = 8.38683939056359 | epot = -70.8376268541913 | etot = -49.9334367038146 +973000 ekin = 12.2569030869208 | erot = 8.36165046183605 | epot = -70.5519902498042 | etot = -49.9334367010474 +974000 ekin = 12.0353982665848 | erot = 8.39463180018019 | epot = -70.3634667670655 | etot = -49.9334367003005 +975000 ekin = 11.8648555975993 | erot = 8.50590727179108 | epot = -70.3041995674616 | etot = -49.9334366980712 +976000 ekin = 11.7661195446394 | erot = 8.70975852581276 | epot = -70.4093147671339 | etot = -49.9334366966818 +977000 ekin = 11.7571606518367 | erot = 9.01267063312532 | epot = -70.7032679815637 | etot = -49.9334366966017 +978000 ekin = 11.8453896777667 | erot = 9.41117900024049 | epot = -71.1900053761314 | etot = -49.9334366981242 +979000 ekin = 12.0246267638124 | erot = 9.89054975622095 | epot = -71.8486132219714 | etot = -49.9334367019381 +980000 ekin = 12.2724364420053 | erot = 10.4232069349804 | epot = -72.6290800837174 | etot = -49.9334367067317 +981000 ekin = 12.5527115605182 | erot = 10.972589006457 | epot = -73.4587372791038 | etot = -49.9334367121286 +982000 ekin = 12.8238225604048 | erot = 11.4997645671859 | epot = -74.2570238448159 | etot = -49.9334367172252 +983000 ekin = 13.0452035724442 | erot = 11.9687211334411 | epot = -74.9473614270525 | etot = -49.9334367211672 +984000 ekin = 13.1839520718259 | erot = 12.352526836999 | epot = -75.4699156321967 | etot = -49.9334367233718 +985000 ekin = 13.2192870401165 | erot = 12.6377038112812 | epot = -75.7904275750641 | etot = -49.9334367236663 +986000 ekin = 13.1441636156278 | erot = 12.825487425815 | epot = -75.9030877637388 | etot = -49.933436722296 +987000 ekin = 12.9766251570008 | erot = 12.9392834379828 | epot = -75.8493453141909 | etot = -49.9334367192073 +988000 ekin = 12.7467127337231 | erot = 13.0092102946437 | epot = -75.6893597461514 | etot = -49.9334367177846 +989000 ekin = 12.4647507866674 | erot = 13.046197342409 | epot = -75.4443848453866 | etot = -49.9334367163102 +990000 ekin = 12.1432494339901 | erot = 13.0601008150464 | epot = -75.1367869640102 | etot = -49.9334367149737 +991000 ekin = 11.7954932887414 | erot = 13.0588078294718 | epot = -74.7877378320025 | etot = -49.9334367137893 +992000 ekin = 11.4345194693503 | erot = 13.0486939330205 | epot = -74.4166501150601 | etot = -49.9334367126893 +993000 ekin = 11.0720454470821 | erot = 13.0357017584289 | epot = -74.0411839174814 | etot = -49.9334367119704 +994000 ekin = 10.7167466981842 | erot = 13.0266560976539 | epot = -73.6768395064945 | etot = -49.9334367106565 +995000 ekin = 10.3805428787761 | erot = 13.0301107633585 | epot = -73.3440903517368 | etot = -49.9334367096022 +996000 ekin = 10.0742873840263 | erot = 13.0528189023139 | epot = -73.0605429952154 | etot = -49.9334367088752 +997000 ekin = 9.80713376353975 | erot = 13.0983026558673 | epot = -72.8388731278965 | etot = -49.9334367084895 +998000 ekin = 9.58681345257386 | erot = 13.1663837793229 | epot = -72.686633940305 | etot = -49.9334367084082 +999000 ekin = 9.4195730226422 | erot = 13.2537863498268 | epot = -72.6067960810353 | etot = -49.9334367085663 +1000000 ekin = 9.30950418557169 | erot = 13.3558388695471 | epot = -72.5987797639821 | etot = -49.9334367088633 + 1000000 347.01619 -80.374455 7.7756755 -63.289276 0.11518501 39304000 +Loop time of 17.7764 on 4 procs for 1000000 steps with 10 atoms + +Performance: 82.918 ns/day, 0.289 hours/ns, 56254.421 timesteps/s, 562.544 katom-step/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 | 6.0475 | 7.6302 | 10.252 | 57.4 | 42.92 +Bond | 0.22588 | 0.32246 | 0.42602 | 12.9 | 1.81 +Neigh | 0.007601 | 0.007642 | 0.007702 | 0.0 | 0.04 +Comm | 3.9938 | 7.0574 | 8.7017 | 68.2 | 39.70 +Output | 0.07165 | 0.07691 | 0.088092 | 2.4 | 0.43 +Modify | 0.60223 | 0.70805 | 0.84637 | 11.9 | 3.98 +Other | | 1.974 | | | 11.10 + +Nlocal: 2.5 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 15 max 2 min +Histogram: 1 0 0 0 1 0 0 1 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:17 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/data.duplex2 new file mode 100644 index 0000000000..78a6fdd51a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.224492277936935 -5.6003990662830665 3.072035980595378 1 1 1.0016462505133576 0 0 0 +2 2 -3.855482258589815 -8.54410812515585 6.182955020430966 1 1 1.0016462505133576 0 0 0 +3 3 -0.8418698080395857 -10.56041032511679 9.10967975032824 1 1 1.0016462505133576 0 0 0 +4 4 2.502394065492512 -10.715431837829685 12.145744722571814 1 1 1.0016462505133576 0 0 0 +5 1 5.355178690564601 -8.674171903962998 15.067785212133312 1 1 1.0016462505133576 0 0 0 +6 2 6.7305169669220595 -5.763569949980494 18.347908888941284 1 1 1.0016462505133576 0 0 0 +7 3 6.061219006086631 -3.4238594469157198 21.88758604427721 1 1 1.0016462505133576 0 0 0 +8 4 4.001186577913306 -2.576839632838177 26.12300846270287 1 1 1.0016462505133576 0 0 0 +9 1 3.454997351061381 -12.298079702286948 26.05718083554597 2 1 1.0016462505133576 0 0 0 +10 2 -0.2728181587270111 -11.028698363238112 23.169872406755868 2 1 1.0016462505133576 0 0 0 +11 3 -2.692868178466912 -7.73787195036868 20.549852065183913 2 1 1.0016462505133576 0 0 0 +12 4 -3.316857346830113 -4.145374554885233 17.08862230448963 2 1 1.0016462505133576 0 0 0 +13 1 -0.5308965342198838 -0.6095451431748122 13.28229291571604 3 1 1.0016462505133576 0 0 0 +14 2 1.5233668194980015 -0.46991432454420656 8.699204689407908 3 1 1.0016462505133576 0 0 0 +15 3 3.844548159551531 -2.026909836907328 5.074452450044903 3 1 1.0016462505133576 0 0 0 +16 4 4.325141724684425 -4.740799489595668 1.4104749932020408 3 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.00026896558742537556 0.00011298695236274073 0.001242364337461123 0.7538466533118467 -1.2587520584415195 -1.1163576881067447 +2 -0.00019946914535880285 0.0013465785184092233 -0.0009479872206420321 -0.13024003640483983 -0.5006975787807386 0.17048535791572514 +3 -0.0010377647810347322 -0.0006804774738725614 -0.000302697462953215 -0.15638545864527348 -0.2683843524758034 -0.6295604792026762 +4 -0.0011968051721949484 -0.002808404437492725 0.00016214368951061121 -0.7029471277015998 1.2169631204234201 1.42700472482703 +5 -0.0008046113463391788 -0.001142874812754601 -0.0006767129075723855 0.304218367349499 -0.4005571162913614 0.5710347488390389 +6 -0.00023475461149269044 0.000959484075931813 0.0007283860029089665 0.3921776444343422 -2.399417440979843 0.3950910265578085 +7 0.0002545632912247854 -0.00019202725318668095 -0.0007112078778547229 1.4800522749729792 1.8058703404340948 -0.5778414965351256 +8 0.0018887377488028885 -0.0002473511615838234 0.0008120520191337178 0.18841278062652408 0.3347372075847072 -0.5408605905745774 +9 0.0002452564077667799 0.00020601300929708606 6.1033299095680186e-05 0.13966147753401867 -0.0005390290197378453 0.6635632318913824 +10 0.000968244047328249 0.0005529827424647325 -0.00020224034557198784 -0.7235582069719148 -1.9412262416735993 -1.289806869224333 +11 -0.0017543321990246556 -0.000939796984860897 0.0018048542648271923 -1.5775475529872025 -2.0891633737315023 0.40142307521789933 +12 -0.0005934853675296159 0.001116191652783757 4.626275649966328e-05 -1.200961814632207 0.4371811217355096 0.43287366246768927 +13 -0.0007222905985558083 -0.0005767904238661645 0.0006648020330562531 -1.084763819731394 1.1718860080947717 0.2470159472481526 +14 0.0002573730178578412 -0.00182797610679242 -0.00033107273492769625 -0.510496177490122 0.29118940603730814 0.9195837620128926 +15 -0.0010092903785878923 0.0011654195253227475 4.0609661125969864e-05 -0.723803934131871 0.07956576746268508 -1.1413793944128399 +16 -0.0009587558806876301 -0.0004046946607553641 -0.0002343452641922075 0.07373406158203998 -1.3986322243084912 0.4617216556119086 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 9.999999997766462 9.999999997766462 9.999999997766462 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 9.999999997766462 9.999999997766462 9.999999997766462 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 9.999999997766462 9.999999997766462 9.999999997766462 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 9.999999997766462 9.999999997766462 9.999999997766462 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 9.999999997766462 9.999999997766462 9.999999997766462 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 9.999999997766462 9.999999997766462 9.999999997766462 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 9.999999997766462 9.999999997766462 9.999999997766462 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 9.999999997766462 9.999999997766462 9.999999997766462 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/in.duplex2 new file mode 100644 index 0000000000..69025d2ae2 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/in.duplex2 @@ -0,0 +1,73 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.1 new file mode 100644 index 0000000000..a0e4dabd93 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.1 @@ -0,0 +1,1188 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + 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 = 0.009 seconds + +set atom * mass 315.8376 +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 * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, 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 48.03269686950012 (../comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -125.483166681887 | etot = -92.6645914514141 +Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -129.82524 4.3420686 -109.36284 0.039706925 39304000 +1000 ekin = 16.1153280108143 | erot = 15.5197830189416 | epot = -124.555012078315 | etot = -92.9199010485588 +2000 ekin = 15.772246419827 | erot = 15.1139636185383 | epot = -123.879088875298 | etot = -92.9928788369323 +3000 ekin = 16.0773390725189 | erot = 15.209959103884 | epot = -123.489559526102 | etot = -92.2022613496986 +4000 ekin = 15.8173041766846 | erot = 14.7611030291702 | epot = -123.285245732656 | etot = -92.7068385268011 +5000 ekin = 15.4977817476135 | erot = 13.136888034624 | epot = -123.146472671991 | etot = -94.511802889753 +6000 ekin = 14.7156620894482 | erot = 14.7421516126936 | epot = -123.022223364177 | etot = -93.5644096620347 +7000 ekin = 14.9944296549912 | erot = 13.783162042227 | epot = -123.190008596649 | etot = -94.4124168994313 +8000 ekin = 15.4784069740882 | erot = 13.849436282597 | epot = -123.501589669336 | etot = -94.1737464126508 +9000 ekin = 14.8187016230064 | erot = 12.4172590954619 | epot = -123.977782239857 | etot = -96.7418215213889 +10000 ekin = 15.0274879557549 | erot = 13.1218082157407 | epot = -124.599335647018 | etot = -96.4500394755227 +11000 ekin = 14.4931845632981 | erot = 14.4826290329821 | epot = -125.349370552054 | etot = -96.3735569557737 +12000 ekin = 14.6238652440025 | erot = 15.0566784473206 | epot = -126.147676000969 | etot = -96.4671323096456 +13000 ekin = 15.137690408925 | erot = 16.3735083921761 | epot = -126.783622343916 | etot = -95.2724235428147 +14000 ekin = 15.0736340167339 | erot = 17.9580151111454 | epot = -127.212455694657 | etot = -94.1808065667773 +15000 ekin = 15.6847409974466 | erot = 16.4414105500024 | epot = -127.359697666437 | etot = -95.2335461189881 +16000 ekin = 15.101909613666 | erot = 17.5942742553051 | epot = -127.202183128007 | etot = -94.5059992590364 +17000 ekin = 15.3727376562683 | erot = 19.1091811430074 | epot = -126.813728712217 | etot = -92.3318099129414 +18000 ekin = 14.8374011694519 | erot = 19.7017705490592 | epot = -126.30449141107 | etot = -91.7653196925591 +19000 ekin = 15.1981564010543 | erot = 18.6439998775122 | epot = -125.672872041634 | etot = -91.830715763067 +20000 ekin = 16.1151841084727 | erot = 20.7585939815706 | epot = -124.972087929324 | etot = -88.0983098392806 +21000 ekin = 16.3338477714416 | erot = 20.8240546257147 | epot = -124.366832858554 | etot = -87.2089304613976 +22000 ekin = 16.1322150698349 | erot = 20.2134381799286 | epot = -123.905804890148 | etot = -87.5601516403842 +23000 ekin = 16.5115128572444 | erot = 17.6994160203144 | epot = -123.55564726802 | etot = -89.3447183904615 +24000 ekin = 16.1352983796458 | erot = 16.3149199437269 | epot = -123.442319677191 | etot = -90.9921013538185 +25000 ekin = 16.022085347148 | erot = 15.583100483768 | epot = -123.449358919593 | etot = -91.8441730886766 +26000 ekin = 16.2893661316802 | erot = 16.2928134270855 | epot = -123.576521595326 | etot = -90.9943420365607 +27000 ekin = 16.7390245507423 | erot = 15.3238654831856 | epot = -123.731718503694 | etot = -91.6688284697663 +28000 ekin = 16.2177081340479 | erot = 14.8307563153175 | epot = -123.99220492136 | etot = -92.9437404719943 +29000 ekin = 16.394983535328 | erot = 14.5241463812386 | epot = -124.513314221131 | etot = -93.5941843045643 +30000 ekin = 16.9754617608551 | erot = 15.2543913785552 | epot = -125.219970033943 | etot = -92.9901168945324 +31000 ekin = 17.5126083496296 | erot = 16.0100732675228 | epot = -126.062415056418 | etot = -92.5397334392652 +32000 ekin = 18.5712292997905 | erot = 16.206627396287 | epot = -126.997383457792 | etot = -92.2195267617144 +33000 ekin = 20.3914733420706 | erot = 17.95620789524 | epot = -127.853083619434 | etot = -89.5054023821237 +34000 ekin = 20.6113627375719 | erot = 19.9540488404715 | epot = -128.630184260389 | etot = -88.0647726823456 +35000 ekin = 20.8360942975504 | erot = 18.7186151968505 | epot = -129.138353151477 | etot = -89.583643657076 +36000 ekin = 20.6985051785528 | erot = 16.975623481333 | epot = -129.307575419352 | etot = -91.6334467594659 +37000 ekin = 20.5167811486514 | erot = 15.2755543486072 | epot = -129.197321856118 | etot = -93.4049863588594 +38000 ekin = 21.1497608417914 | erot = 14.5576638198861 | epot = -128.930481489255 | etot = -93.2230568275779 +39000 ekin = 20.6746026905741 | erot = 14.3039991212366 | epot = -128.401411971525 | etot = -93.4228101597146 +40000 ekin = 20.2458392603998 | erot = 12.3350344432048 | epot = -127.685777608123 | etot = -95.1049039045185 +41000 ekin = 19.9443359632547 | erot = 12.5780453533769 | epot = -127.034234533918 | etot = -94.5118532172866 +42000 ekin = 18.7142138659613 | erot = 15.6025018660211 | epot = -126.430389989682 | etot = -92.1136742577 +43000 ekin = 18.2011859622276 | erot = 12.9029481737254 | epot = -125.805728672502 | etot = -94.7015945365485 +44000 ekin = 17.0231621476026 | erot = 13.3229275319614 | epot = -125.306302559716 | etot = -94.9602128801516 +45000 ekin = 16.152368779228 | erot = 13.1425819599688 | epot = -125.010262919191 | etot = -95.7153121799937 +46000 ekin = 16.7021752482541 | erot = 14.1252164671804 | epot = -124.733270572736 | etot = -93.9058788573016 +47000 ekin = 15.99784829344 | erot = 13.7601120378058 | epot = -124.690287962324 | etot = -94.9323276310783 +48000 ekin = 15.5197793757419 | erot = 12.9242805215039 | epot = -124.828892248156 | etot = -96.3848323509101 +49000 ekin = 16.0883502578865 | erot = 11.6460670991824 | epot = -125.077169952033 | etot = -97.3427525949638 +50000 ekin = 16.5910827451326 | erot = 10.3658274796462 | epot = -125.343780614919 | etot = -98.3868703901406 +51000 ekin = 16.6472854601222 | erot = 10.477376420409 | epot = -125.554004771147 | etot = -98.4293428906161 +52000 ekin = 17.5155585277601 | erot = 12.2350226754088 | epot = -125.797409563523 | etot = -96.0468283603543 +53000 ekin = 17.4722415449292 | erot = 13.1927275265022 | epot = -126.040236812772 | etot = -95.3752677413405 +54000 ekin = 17.6076594913864 | erot = 13.1614957800302 | epot = -126.29136443309 | etot = -95.5222091616737 +55000 ekin = 17.8100170030173 | erot = 14.1252425722699 | epot = -126.659390094792 | etot = -94.7241305195052 +56000 ekin = 17.8387492196087 | erot = 14.0302618957366 | epot = -126.997375569247 | etot = -95.1283644539021 +57000 ekin = 18.1401351862027 | erot = 12.5711347601677 | epot = -127.202256599684 | etot = -96.4909866533135 +58000 ekin = 17.7813245596444 | erot = 12.7191555553695 | epot = -127.338590294723 | etot = -96.8381101797093 +59000 ekin = 17.3503839581068 | erot = 14.1146045471954 | epot = -127.355017342212 | etot = -95.8900288369098 +60000 ekin = 17.7216299019791 | erot = 15.1536630383833 | epot = -127.187386794376 | etot = -94.3120938540139 +61000 ekin = 17.6941198173267 | erot = 14.8383509334028 | epot = -126.818610986476 | etot = -94.2861402357464 +62000 ekin = 17.5641418897184 | erot = 13.0033976525466 | epot = -126.314451969138 | etot = -95.7469124268735 +63000 ekin = 18.0478257135008 | erot = 12.8783262794927 | epot = -125.770715790686 | etot = -94.8445637976929 +64000 ekin = 19.1312112805444 | erot = 12.3333582641774 | epot = -125.534785996931 | etot = -94.0702164522088 +65000 ekin = 19.2188096461596 | erot = 11.534140380085 | epot = -125.40389945946 | etot = -94.6509494332154 +66000 ekin = 18.5078500027816 | erot = 11.5846652158613 | epot = -125.504956118775 | etot = -95.4124409001317 +67000 ekin = 18.638156151796 | erot = 13.7030208647307 | epot = -125.838860350819 | etot = -93.4976833342926 +68000 ekin = 17.8865475786144 | erot = 12.1697153221337 | epot = -126.27822517768 | etot = -96.2219622769318 +69000 ekin = 17.5219063470627 | erot = 12.4929246770787 | epot = -126.717736182271 | etot = -96.7029051581301 +70000 ekin = 17.5814052632097 | erot = 12.0656944954174 | epot = -127.122334765233 | etot = -97.4752350066057 +71000 ekin = 17.6186651902907 | erot = 11.805625199446 | epot = -127.543345427813 | etot = -98.1190550380765 +72000 ekin = 18.0718508623175 | erot = 9.77749946391409 | epot = -127.989924738645 | etot = -100.140574412413 +73000 ekin = 19.0920485574284 | erot = 10.888821079169 | epot = -128.359908178953 | etot = -98.3790385423553 +74000 ekin = 19.2389264009398 | erot = 11.2795143076653 | epot = -128.562954573251 | etot = -98.0445138646455 +75000 ekin = 19.6112927877196 | erot = 11.317568594913 | epot = -128.661300438151 | etot = -97.7324390555186 +76000 ekin = 19.6492516668936 | erot = 11.1717966410452 | epot = -128.559946485653 | etot = -97.7388981777141 +77000 ekin = 21.1068514097441 | erot = 10.4729843548249 | epot = -128.202251226815 | etot = -96.6224154622463 +78000 ekin = 21.1227025352881 | erot = 10.5460147355503 | epot = -127.582218749235 | etot = -95.9135014783966 +79000 ekin = 21.1634476662608 | erot = 11.412795878689 | epot = -126.699422157225 | etot = -94.123178612275 +80000 ekin = 20.5411068465151 | erot = 9.28280579073373 | epot = -125.813611671359 | etot = -95.9896990341104 +81000 ekin = 20.2127188226421 | erot = 8.68741517076759 | epot = -125.052171926345 | etot = -96.1520379329351 +82000 ekin = 19.5639253627065 | erot = 8.24811185652522 | epot = -124.593340202665 | etot = -96.7813029834335 +83000 ekin = 19.5018897695322 | erot = 9.63479707897837 | epot = -124.407709264664 | etot = -95.2710224161539 +84000 ekin = 19.3027647164262 | erot = 9.42639051222035 | epot = -124.334250370385 | etot = -95.6050951417389 +85000 ekin = 19.0487713310452 | erot = 9.79542315457042 | epot = -124.252398919893 | etot = -95.4082044342771 +86000 ekin = 19.3694172993635 | erot = 11.2986506313883 | epot = -124.198542654273 | etot = -93.5304747235215 +87000 ekin = 18.6713589438551 | erot = 11.5853232812429 | epot = -124.290853730472 | etot = -94.0341715053737 +88000 ekin = 18.5500451464139 | erot = 10.655919965597 | epot = -124.63664155045 | etot = -95.4306764384394 +89000 ekin = 18.3872263818112 | erot = 9.75329564920108 | epot = -125.028859357009 | etot = -96.8883373259966 +90000 ekin = 19.0994515181362 | erot = 11.6206668977449 | epot = -125.599576758451 | etot = -94.87945834257 +91000 ekin = 18.762458694279 | erot = 13.4916962121932 | epot = -126.260965836519 | etot = -94.0068109300465 +92000 ekin = 19.2847330458389 | erot = 14.2203422707944 | epot = -127.023086031573 | etot = -93.5180107149399 +93000 ekin = 19.5504808602138 | erot = 13.2606408217758 | epot = -127.650916011537 | etot = -94.839794329547 +94000 ekin = 19.7629848910551 | erot = 12.7340289593159 | epot = -128.193890026322 | etot = -95.6968761759514 +95000 ekin = 19.5164573312404 | erot = 14.1994672700034 | epot = -128.871597081462 | etot = -95.1556724802185 +96000 ekin = 19.2181154642271 | erot = 15.1758927231988 | epot = -129.560918567207 | etot = -95.1669103797815 +97000 ekin = 19.2828087523966 | erot = 15.748540644312 | epot = -130.239899181154 | etot = -95.208549784446 +98000 ekin = 19.130898096078 | erot = 15.9200598142929 | epot = -130.857091082761 | etot = -95.8061331723896 +99000 ekin = 18.5810737782702 | erot = 17.3321684743508 | epot = -131.447004089924 | etot = -95.5337618373029 +100000 ekin = 18.0800633544481 | erot = 17.7023518077182 | epot = -132.024865631774 | etot = -96.2424504696075 +101000 ekin = 17.5896052041272 | erot = 17.1959075049022 | epot = -132.357834696272 | etot = -97.5723219872429 +102000 ekin = 17.0192077298915 | erot = 18.9771880159657 | epot = -132.313152428828 | etot = -96.3167566829707 +103000 ekin = 16.9032784353035 | erot = 18.5152697805926 | epot = -131.919415232451 | etot = -96.500867016555 +104000 ekin = 16.3450502985469 | erot = 16.4796871078877 | epot = -131.372601946296 | etot = -98.5478645398611 +105000 ekin = 16.0157880251461 | erot = 14.5137387234916 | epot = -130.690178340474 | etot = -100.160651591836 +106000 ekin = 15.2781681840949 | erot = 12.2178930878269 | epot = -130.108516100693 | etot = -102.612454828772 +107000 ekin = 14.6195965363415 | erot = 14.0419438496236 | epot = -129.597025617775 | etot = -100.93548523181 +108000 ekin = 15.1311776564956 | erot = 14.392205366199 | epot = -129.226898397379 | etot = -99.703515374684 +109000 ekin = 14.7526348132911 | erot = 13.3877709003095 | epot = -128.961214437226 | etot = -100.820808723625 +110000 ekin = 14.9215683172472 | erot = 11.1115528281189 | epot = -128.900162697442 | etot = -102.867041552076 +111000 ekin = 15.2178285635409 | erot = 11.5265219530728 | epot = -129.02264735669 | etot = -102.278296840076 +112000 ekin = 15.3540615689254 | erot = 11.0854135027605 | epot = -129.156449565022 | etot = -102.716974493336 +113000 ekin = 15.4065622254168 | erot = 9.93115052586711 | epot = -129.264775093603 | etot = -103.927062342319 +114000 ekin = 15.7255993115367 | erot = 11.1268632736623 | epot = -129.296474102219 | etot = -102.44401151702 +115000 ekin = 15.2547531671349 | erot = 11.6530061146701 | epot = -129.424954691359 | etot = -102.517195409554 +116000 ekin = 15.5019695068328 | erot = 11.8342564956936 | epot = -129.611475879022 | etot = -102.275249876496 +117000 ekin = 15.7229455518224 | erot = 12.8683161616472 | epot = -129.846111796993 | etot = -101.254850083523 +118000 ekin = 15.9368151241017 | erot = 12.3779048180477 | epot = -130.050496350427 | etot = -101.735776408277 +119000 ekin = 17.361257323721 | erot = 11.8518613557714 | epot = -130.196521073721 | etot = -100.983402394229 +120000 ekin = 17.5338424127199 | erot = 11.9133772725297 | epot = -130.267749385737 | etot = -100.820529700487 +121000 ekin = 18.1732043783987 | erot = 12.8282861983004 | epot = -130.286986417184 | etot = -99.2854958404852 +122000 ekin = 18.0099423653346 | erot = 12.4654600731294 | epot = -130.383884542817 | etot = -99.9084821043533 +123000 ekin = 17.8506031517267 | erot = 10.5503100490201 | epot = -130.596614601186 | etot = -102.195701400439 +124000 ekin = 17.6710243181817 | erot = 11.7129267154528 | epot = -130.763489485464 | etot = -101.379538451829 +125000 ekin = 17.7891709571639 | erot = 9.81386685043019 | epot = -130.931886974658 | etot = -103.328849167064 +126000 ekin = 17.8350392396833 | erot = 10.4705584397578 | epot = -131.222622366146 | etot = -102.917024686705 +127000 ekin = 18.1416438253932 | erot = 11.0182198075673 | epot = -131.446798072859 | etot = -102.286934439898 +128000 ekin = 18.8582437184471 | erot = 11.8401049533331 | epot = -131.795067249695 | etot = -101.096718577915 +129000 ekin = 18.8650300802711 | erot = 11.7918190138826 | epot = -132.119265989036 | etot = -101.462416894882 +130000 ekin = 18.4257823677809 | erot = 15.0299466324866 | epot = -132.288573044193 | etot = -98.8328440439252 +131000 ekin = 18.1437894207897 | erot = 16.5103668803409 | epot = -132.315884341679 | etot = -97.6617280405481 +132000 ekin = 17.7512583058201 | erot = 15.4247935235789 | epot = -132.043801623743 | etot = -98.8677497943437 +133000 ekin = 18.084680831884 | erot = 14.8524353891271 | epot = -131.387672978511 | etot = -98.4505567574995 +134000 ekin = 17.7192111747964 | erot = 13.5884229143348 | epot = -130.583041739003 | etot = -99.275407649872 +135000 ekin = 17.7536873750666 | erot = 14.0982927325614 | epot = -129.714512834768 | etot = -97.8625327271396 +136000 ekin = 18.2509212913219 | erot = 11.0266206273164 | epot = -128.826275668783 | etot = -99.5487337501442 +137000 ekin = 18.0888537517195 | erot = 10.6764813782231 | epot = -128.070491805314 | etot = -99.3051566753711 +138000 ekin = 17.7812261279265 | erot = 11.6465856631146 | epot = -127.390489385666 | etot = -97.9626775946245 +139000 ekin = 17.9170079781834 | erot = 10.4529474308984 | epot = -126.842446381848 | etot = -98.4724909727663 +140000 ekin = 17.7773492411915 | erot = 9.25494565223195 | epot = -126.432310441117 | etot = -99.4000155476936 +141000 ekin = 17.1244425096873 | erot = 9.65549785466578 | epot = -126.141777730543 | etot = -99.3618373661899 +142000 ekin = 16.5201701593962 | erot = 10.8998964099815 | epot = -125.940729957089 | etot = -98.5206633877113 +143000 ekin = 15.8857666561186 | erot = 10.1784670365893 | epot = -125.90698471032 | etot = -99.8427510176117 +144000 ekin = 15.7565411168065 | erot = 12.047444203328 | epot = -126.125108036528 | etot = -98.321122716393 +145000 ekin = 15.3969621946866 | erot = 13.9459354390538 | epot = -126.373024296495 | etot = -97.030126662755 +146000 ekin = 15.4725607727619 | erot = 14.2570317429904 | epot = -126.498863796023 | etot = -96.7692712802706 +147000 ekin = 15.3450693776366 | erot = 15.6232442146574 | epot = -126.412342603372 | etot = -95.4440290110776 +148000 ekin = 15.8954626715371 | erot = 15.7885966481124 | epot = -126.133296825904 | etot = -94.449237506254 +149000 ekin = 15.5447736469062 | erot = 13.3783461269004 | epot = -125.798608325168 | etot = -96.8754885513612 +150000 ekin = 15.1495805797146 | erot = 13.6429758807529 | epot = -125.407317668973 | etot = -96.6147612085054 +151000 ekin = 15.1616652247071 | erot = 14.0598975281373 | epot = -125.035002166702 | etot = -95.813439413858 +152000 ekin = 15.3091686685073 | erot = 14.4869353531681 | epot = -124.697020998762 | etot = -94.9009169770863 +153000 ekin = 14.9857966418998 | erot = 14.2639845699339 | epot = -124.429194085149 | etot = -95.179412873315 +154000 ekin = 15.2871304577002 | erot = 15.2408560259889 | epot = -124.13138567458 | etot = -93.6033991908905 +155000 ekin = 15.1935902329344 | erot = 16.5332537474993 | epot = -123.717148957551 | etot = -91.9903049771177 +156000 ekin = 14.9318980548606 | erot = 16.9585676917368 | epot = -123.312319455018 | etot = -91.4218537084203 +157000 ekin = 14.9239819478168 | erot = 16.3436933974605 | epot = -122.821468736538 | etot = -91.5537933912602 +158000 ekin = 14.6896340711936 | erot = 16.2520546181314 | epot = -121.560992897385 | etot = -90.6193042080597 +159000 ekin = 14.380371095523 | erot = 17.248314924081 | epot = -121.467420388953 | etot = -89.8387343693487 +160000 ekin = 14.5875486089083 | erot = 17.5905809234816 | epot = -122.699020677454 | etot = -90.5208911450643 +161000 ekin = 14.8276227126018 | erot = 18.3926246794873 | epot = -123.566242857825 | etot = -90.3459954657364 +162000 ekin = 15.6936272173714 | erot = 16.9816508210412 | epot = -124.054848993562 | etot = -91.3795709551497 +163000 ekin = 16.2263820836142 | erot = 17.6245213122907 | epot = -124.736300977309 | etot = -90.8853975814038 +164000 ekin = 17.0093157816188 | erot = 16.6796461814173 | epot = -125.568419886304 | etot = -91.8794579232682 +165000 ekin = 18.009720026184 | erot = 15.3539812192405 | epot = -126.49931452143 | etot = -93.1356132760057 +166000 ekin = 18.8470150492957 | erot = 15.1046721419971 | epot = -127.429741849845 | etot = -93.4780546585521 +167000 ekin = 19.5642890442739 | erot = 15.8598331039342 | epot = -128.291297852841 | etot = -92.8671757046329 +168000 ekin = 19.6862039573375 | erot = 15.8349840859769 | epot = -129.140703889381 | etot = -93.6195158460662 +169000 ekin = 20.6945323087269 | erot = 13.4325872410556 | epot = -129.822388484466 | etot = -95.6952689346837 +170000 ekin = 22.0647526260469 | erot = 12.8942633681097 | epot = -130.419864694263 | etot = -95.4608487001065 +171000 ekin = 22.943639339366 | erot = 11.1816601087484 | epot = -130.898425026419 | etot = -96.7731255783043 +172000 ekin = 23.5487360086972 | erot = 11.709116260819 | epot = -131.153087196089 | etot = -95.8952349265727 +173000 ekin = 23.3892857905513 | erot = 12.7557214142903 | epot = -131.135342861095 | etot = -94.9903356562537 +174000 ekin = 23.35018573525 | erot = 12.8363501231957 | epot = -130.945667676559 | etot = -94.7591318181137 +175000 ekin = 23.3884404339159 | erot = 10.8122258111237 | epot = -130.472641840404 | etot = -96.2719755953642 +176000 ekin = 21.5597457312898 | erot = 10.0374200559152 | epot = -129.874726714678 | etot = -98.2775609274735 +177000 ekin = 20.4815949162203 | erot = 8.99167759948274 | epot = -129.080278974767 | etot = -99.6070064590639 +178000 ekin = 19.6247383858513 | erot = 9.22106961945735 | epot = -128.257986703796 | etot = -99.4121786984872 +179000 ekin = 18.7995820087584 | erot = 10.9357566605628 | epot = -127.480693192329 | etot = -97.7453545230082 +180000 ekin = 18.5383318996741 | erot = 11.695380571584 | epot = -126.758025790561 | etot = -96.5243133193033 +181000 ekin = 17.0447803103657 | erot = 11.8007631437052 | epot = -126.226072012177 | etot = -97.380528558106 +182000 ekin = 16.2894526949276 | erot = 12.416164133038 | epot = -125.887179385862 | etot = -97.1815625578969 +183000 ekin = 16.6080309265792 | erot = 12.8149523345473 | epot = -125.615950231218 | etot = -96.1929669700911 +184000 ekin = 16.3744299525237 | erot = 12.9694537390341 | epot = -125.446432769611 | etot = -96.102549078053 +185000 ekin = 16.1680663279096 | erot = 14.4956894838547 | epot = -125.517482617703 | etot = -94.8537268059389 +186000 ekin = 16.1257587462836 | erot = 15.1875842076049 | epot = -125.659427603794 | etot = -94.3460846499053 +187000 ekin = 16.0397295413223 | erot = 14.4670724430242 | epot = -125.995193074143 | etot = -95.488391089796 +188000 ekin = 15.6899836100949 | erot = 14.7638277675767 | epot = -126.425523467655 | etot = -95.9717120899832 +189000 ekin = 15.0625500409891 | erot = 14.1154735980193 | epot = -126.846152752696 | etot = -97.6681291136872 +190000 ekin = 15.2069054588956 | erot = 14.6859243902427 | epot = -127.433541853514 | etot = -97.5407120043753 +191000 ekin = 15.6740546561506 | erot = 15.9626651851846 | epot = -127.896978550165 | etot = -96.2602587088297 +192000 ekin = 15.4318280527709 | erot = 18.1353702097593 | epot = -128.302111852112 | etot = -94.734913589582 +193000 ekin = 15.3469995573318 | erot = 17.7766470416487 | epot = -128.618975597814 | etot = -95.495328998834 +194000 ekin = 15.2104506233857 | erot = 21.0799824470635 | epot = -128.783338748985 | etot = -92.4929056785358 +195000 ekin = 14.1287522348466 | erot = 23.1619754781382 | epot = -128.29289851349 | etot = -91.0021708005055 +196000 ekin = 13.3885368132018 | erot = 23.1979147136361 | epot = -127.741537167645 | etot = -91.1550856408074 +197000 ekin = 12.4059689641546 | erot = 22.2524136408538 | epot = -127.509097138024 | etot = -92.8507145330151 +198000 ekin = 11.8921374835096 | erot = 19.781728200708 | epot = -127.037889310497 | etot = -95.3640236262798 +199000 ekin = 11.2532240659878 | erot = 18.2188688915955 | epot = -126.340308303153 | etot = -96.8682153455699 +200000 ekin = 11.0987340347435 | erot = 18.60818019739 | epot = -125.85420630367 | etot = -96.1472920715361 +201000 ekin = 11.7489357164156 | erot = 15.281688246823 | epot = -125.682140321791 | etot = -98.6515163585526 +202000 ekin = 11.7145445879392 | erot = 15.0356903466778 | epot = -125.740023875244 | etot = -98.9897889406272 +203000 ekin = 12.0903488366362 | erot = 14.3345717011572 | epot = -126.048866274682 | etot = -99.6239457368885 +204000 ekin = 12.4417683268483 | erot = 14.3229870520558 | epot = -126.529965825482 | etot = -99.7652104465778 +205000 ekin = 13.1698814591864 | erot = 14.6415169346515 | epot = -127.124165984413 | etot = -99.3127675905754 +206000 ekin = 13.8723804085583 | erot = 14.5686570177801 | epot = -127.751024041401 | etot = -99.3099866150631 +207000 ekin = 14.3112273566462 | erot = 13.070167910606 | epot = -128.541344802635 | etot = -101.159949535383 +208000 ekin = 15.16434371668 | erot = 12.0476689292267 | epot = -129.396845246345 | etot = -102.184832600439 +209000 ekin = 15.7182214267953 | erot = 11.9792376393735 | epot = -130.439256642704 | etot = -102.741797576535 +210000 ekin = 16.8116032305538 | erot = 12.8318158803216 | epot = -131.566184333306 | etot = -101.922765222431 +211000 ekin = 17.0286682860339 | erot = 11.9299987181453 | epot = -132.706776286311 | etot = -103.748109282131 +212000 ekin = 17.495092644444 | erot = 13.0542600963912 | epot = -133.734529445312 | etot = -103.185176704477 +213000 ekin = 18.1544022312138 | erot = 12.9214683681872 | epot = -134.668238718993 | etot = -103.592368119592 +214000 ekin = 18.944441841757 | erot = 11.5204669980782 | epot = -135.37166723116 | etot = -104.906758391324 +215000 ekin = 19.2678390020627 | erot = 11.3933718971404 | epot = -135.757866327845 | etot = -105.096655428642 +216000 ekin = 19.2698399527749 | erot = 11.134292164478 | epot = -135.978508576259 | etot = -105.574376459006 +217000 ekin = 19.6693699034603 | erot = 11.8996645917077 | epot = -136.066555103325 | etot = -104.497520608157 +218000 ekin = 19.6558025470516 | erot = 11.6982321377416 | epot = -136.00830488635 | etot = -104.654270201556 +219000 ekin = 19.2866150818585 | erot = 11.5958256376614 | epot = -135.986480868354 | etot = -105.104040148834 +220000 ekin = 19.0299200086328 | erot = 12.7877825940592 | epot = -136.003862431597 | etot = -104.186159828905 +221000 ekin = 18.3887352106328 | erot = 14.0162126644684 | epot = -135.884700146083 | etot = -103.479752270982 +222000 ekin = 17.8182271656908 | erot = 13.3669574260086 | epot = -135.679482053355 | etot = -104.494297461656 +223000 ekin = 17.5268503521898 | erot = 14.6122101838067 | epot = -135.382982684107 | etot = -103.243922148111 +224000 ekin = 17.0683929815185 | erot = 14.6347025849537 | epot = -135.233315947347 | etot = -103.530220380875 +225000 ekin = 17.0633907591624 | erot = 15.7710716167764 | epot = -135.38637693405 | etot = -102.551914558111 +226000 ekin = 16.7787690680764 | erot = 15.7986947056439 | epot = -135.879311388113 | etot = -103.301847614393 +227000 ekin = 16.463912634538 | erot = 15.0990454188237 | epot = -136.352660528608 | etot = -104.789702475246 +228000 ekin = 16.6277811962492 | erot = 14.1044610323435 | epot = -136.763704119537 | etot = -106.031461890944 +229000 ekin = 16.270302581487 | erot = 14.1131098254062 | epot = -136.971116618175 | etot = -106.587704211282 +230000 ekin = 16.2889568947664 | erot = 13.542272603068 | epot = -136.891243624268 | etot = -107.060014126434 +231000 ekin = 16.5868050722652 | erot = 15.2600761973021 | epot = -136.529850670182 | etot = -104.682969400615 +232000 ekin = 16.1288630231825 | erot = 13.1674679001409 | epot = -135.937232830953 | etot = -106.64090190763 +233000 ekin = 15.7857630558791 | erot = 12.5300334624789 | epot = -135.216925627261 | etot = -106.901129108903 +234000 ekin = 15.6125198960089 | erot = 11.2806230486724 | epot = -134.434273419247 | etot = -107.541130474566 +235000 ekin = 15.4569759849517 | erot = 10.8081368630456 | epot = -133.869202645129 | etot = -107.604089797131 +236000 ekin = 14.9820807386331 | erot = 11.1823386784929 | epot = -133.297958923831 | etot = -107.133539506705 +237000 ekin = 14.8216786424466 | erot = 11.2471885188066 | epot = -132.595601448487 | etot = -106.526734287234 +238000 ekin = 14.6706220188174 | erot = 10.1140644021516 | epot = -132.065646431795 | etot = -107.280960010826 +239000 ekin = 14.4348056512931 | erot = 10.1432117067704 | epot = -131.917610583546 | etot = -107.339593225483 +240000 ekin = 14.1316519601016 | erot = 11.8496406962971 | epot = -132.004580752914 | etot = -106.023288096515 +241000 ekin = 14.1719234313466 | erot = 13.8094321611479 | epot = -132.248478579103 | etot = -104.267122986608 +242000 ekin = 14.4067409199113 | erot = 15.2208382789827 | epot = -132.237557462079 | etot = -102.609978263185 +243000 ekin = 13.9001228129608 | erot = 16.4885549233189 | epot = -132.327253958718 | etot = -101.938576222438 +244000 ekin = 14.2124604518254 | erot = 16.3580145393041 | epot = -133.265138084389 | etot = -102.694663093259 +245000 ekin = 13.9391457137868 | erot = 15.7114912432817 | epot = -134.162723777585 | etot = -104.512086820517 +246000 ekin = 13.4634980405893 | erot = 14.8529525187265 | epot = -134.759599084005 | etot = -106.443148524689 +247000 ekin = 13.1394657389663 | erot = 14.9809346189963 | epot = -135.270170814713 | etot = -107.14977045675 +248000 ekin = 12.5974089965367 | erot = 14.1968470998346 | epot = -135.720205164949 | etot = -108.925949068578 +249000 ekin = 13.0079405446737 | erot = 12.6478010567203 | epot = -135.976059745644 | etot = -110.32031814425 +250000 ekin = 11.9665436270665 | erot = 12.7394906885837 | epot = -135.911451138462 | etot = -111.205416822812 +251000 ekin = 11.9761911331982 | erot = 12.8355549179859 | epot = -135.648387424505 | etot = -110.836641373321 +252000 ekin = 12.2240250409318 | erot = 12.5494470999045 | epot = -135.429112694318 | etot = -110.655640553482 +253000 ekin = 11.7586948220616 | erot = 15.2823123339394 | epot = -135.224481555101 | etot = -108.1834743991 +254000 ekin = 11.3311374059083 | erot = 16.4795694427141 | epot = -135.040669148792 | etot = -107.22996230017 +255000 ekin = 11.471231769472 | erot = 16.8299610794708 | epot = -134.929906170188 | etot = -106.628713321245 +256000 ekin = 11.2441754010408 | erot = 14.2749475233363 | epot = -134.76558967984 | etot = -109.246466755463 +257000 ekin = 11.273914355832 | erot = 14.7441264905457 | epot = -134.63597018422 | etot = -108.617929337842 +258000 ekin = 12.128649316714 | erot = 12.3006544166916 | epot = -134.51238338776 | etot = -110.083079654355 +259000 ekin = 12.4162486986459 | erot = 11.8189831631872 | epot = -134.489054265492 | etot = -110.253822403659 +260000 ekin = 12.8516754908381 | erot = 11.497953565895 | epot = -134.553471186685 | etot = -110.203842129952 +261000 ekin = 13.0343910888837 | erot = 10.7691862375377 | epot = -134.729318840158 | etot = -110.925741513736 +262000 ekin = 14.2874948463721 | erot = 10.5582220873925 | epot = -134.990907586225 | etot = -110.145190652461 +263000 ekin = 15.0019927116376 | erot = 10.4048010965419 | epot = -135.379108178799 | etot = -109.972314370619 +264000 ekin = 15.5826861643349 | erot = 10.2546388876574 | epot = -135.848998441352 | etot = -110.01167338936 +265000 ekin = 16.0874701006427 | erot = 10.3511427583311 | epot = -136.380262211566 | etot = -109.941649352592 +266000 ekin = 16.3003073067596 | erot = 11.9373544401253 | epot = -137.009363532579 | etot = -108.771701785694 +267000 ekin = 17.2219404130253 | erot = 12.1424398852432 | epot = -137.561511974844 | etot = -108.197131676575 +268000 ekin = 17.2009756929593 | erot = 14.2660931214315 | epot = -138.134066507026 | etot = -106.666997692635 +269000 ekin = 17.5332603165065 | erot = 14.7566713792615 | epot = -138.587695425486 | etot = -106.297763729718 +270000 ekin = 18.8972170404745 | erot = 14.5838354068123 | epot = -138.68266462674 | etot = -105.201612179454 +271000 ekin = 19.2798632826061 | erot = 13.2959771096333 | epot = -138.517048226924 | etot = -105.941207834685 +272000 ekin = 19.4328171307553 | erot = 13.5758888534677 | epot = -138.17513356012 | etot = -105.166427575897 +273000 ekin = 19.8597451581877 | erot = 13.9959767402809 | epot = -137.648904040346 | etot = -103.793182141877 +274000 ekin = 18.6820893610573 | erot = 13.6482586162615 | epot = -136.938179869851 | etot = -104.607831892532 +275000 ekin = 18.2660791421053 | erot = 12.2609583978932 | epot = -136.164087116334 | etot = -105.637049576335 +276000 ekin = 17.9004867505407 | erot = 14.3974247752901 | epot = -135.325508183154 | etot = -103.027596657323 +277000 ekin = 17.2269955060707 | erot = 15.3022411244147 | epot = -134.486514748267 | etot = -101.957278117782 +278000 ekin = 16.6892354000126 | erot = 14.5893321464561 | epot = -133.733094918947 | etot = -102.454527372478 +279000 ekin = 15.6192008320367 | erot = 13.9737522271236 | epot = -133.065353125456 | etot = -103.472400066296 +280000 ekin = 15.8029815632486 | erot = 14.2001632540758 | epot = -132.421240721495 | etot = -102.41809590417 +281000 ekin = 15.2607705885714 | erot = 12.7607691318965 | epot = -132.022771567729 | etot = -104.001231847261 +282000 ekin = 14.7197627172706 | erot = 12.4260243382723 | epot = -131.782153922758 | etot = -104.636366867215 +283000 ekin = 14.5696242094015 | erot = 11.213371151963 | epot = -131.556720370679 | etot = -105.773725009314 +284000 ekin = 14.2731206049614 | erot = 12.8148966990646 | epot = -131.490239296031 | etot = -104.402221992005 +285000 ekin = 14.2892073777173 | erot = 15.322726695954 | epot = -131.681469234421 | etot = -102.06953516075 +286000 ekin = 14.5295816614891 | erot = 16.9482844272975 | epot = -131.994346482577 | etot = -100.51648039379 +287000 ekin = 13.8119183806608 | erot = 16.9734747395549 | epot = -132.26255120614 | etot = -101.477158085924 +288000 ekin = 13.5104518538994 | erot = 19.15601872209 | epot = -132.571143919699 | etot = -99.9046733437092 +289000 ekin = 13.6879789079896 | erot = 18.5577865527907 | epot = -132.871664328362 | etot = -100.625898867581 +290000 ekin = 13.2976555696433 | erot = 17.1112459528925 | epot = -133.02645983522 | etot = -102.617558312684 +291000 ekin = 13.2211085618527 | erot = 16.1729195781472 | epot = -133.185234708 | etot = -103.791206568 +292000 ekin = 13.1947483461643 | erot = 16.0723910787646 | epot = -133.433270238445 | etot = -104.166130813516 +293000 ekin = 13.2996269037799 | erot = 15.5125592618921 | epot = -133.745707778566 | etot = -104.933521612894 +294000 ekin = 13.4921147160859 | erot = 18.0876895403391 | epot = -133.943082964024 | etot = -102.363278707599 +295000 ekin = 13.6001244303235 | erot = 17.1026862565064 | epot = -134.076076149791 | etot = -103.373265462961 +296000 ekin = 13.4976604407178 | erot = 16.6010516378414 | epot = -134.210092447971 | etot = -104.111380369412 +297000 ekin = 13.9415075561874 | erot = 17.7972728397637 | epot = -134.247712961306 | etot = -102.508932565355 +298000 ekin = 14.1780029375634 | erot = 17.0511963270014 | epot = -134.168924033823 | etot = -102.939724769258 +299000 ekin = 13.8361564139329 | erot = 16.0669521975166 | epot = -134.068492310082 | etot = -104.165383698632 +300000 ekin = 13.7326437681577 | erot = 16.2729547114218 | epot = -133.890944289642 | etot = -103.885345810063 +301000 ekin = 13.7141690556675 | erot = 15.5483729893138 | epot = -133.599370882051 | etot = -104.33682883707 +302000 ekin = 13.8016066958289 | erot = 15.936856523607 | epot = -133.240558832336 | etot = -103.5020956129 +303000 ekin = 14.3450581683325 | erot = 14.3991837835363 | epot = -132.841355292688 | etot = -104.097113340819 +304000 ekin = 14.0432433747207 | erot = 12.2471441381921 | epot = -132.411991934279 | etot = -106.121604421366 +305000 ekin = 13.7451663687168 | erot = 11.8055396154173 | epot = -132.136089702987 | etot = -106.585383718852 +306000 ekin = 13.8602855535103 | erot = 11.2975987457346 | epot = -132.01332305383 | etot = -106.855438754585 +307000 ekin = 14.3933488058418 | erot = 11.4125898833739 | epot = -132.076988534469 | etot = -106.271049845253 +308000 ekin = 14.5877929349634 | erot = 13.7844635852125 | epot = -132.379943681766 | etot = -104.00768716159 +309000 ekin = 14.6468860318721 | erot = 12.8855238046447 | epot = -132.790482577119 | etot = -105.258072740602 +310000 ekin = 15.392372494004 | erot = 14.5395261933749 | epot = -133.139957738231 | etot = -103.208059050852 +311000 ekin = 15.0800623659564 | erot = 16.4619620929048 | epot = -133.366197656559 | etot = -101.824173197698 +312000 ekin = 15.0612640553335 | erot = 17.7716663024468 | epot = -133.463157250145 | etot = -100.630226892364 +313000 ekin = 15.0496012548364 | erot = 16.7171000278227 | epot = -133.572818737683 | etot = -101.806117455024 +314000 ekin = 15.8034899506749 | erot = 16.0925639210479 | epot = -133.470644690524 | etot = -101.574590818801 +315000 ekin = 16.366489345922 | erot = 15.8790190903233 | epot = -133.301536278224 | etot = -101.056027841979 +316000 ekin = 16.8909929849972 | erot = 15.9984636306728 | epot = -132.972647290534 | etot = -100.083190674864 +317000 ekin = 17.785292167189 | erot = 14.9039641317449 | epot = -132.500917675508 | etot = -99.8116613765746 +318000 ekin = 17.5993880908146 | erot = 14.6914071194506 | epot = -132.115571579264 | etot = -99.8247763689988 +319000 ekin = 17.8599367754211 | erot = 14.1353188496931 | epot = -131.708173655537 | etot = -99.712918030423 +320000 ekin = 18.6581032066137 | erot = 13.4331705144337 | epot = -131.273397749098 | etot = -99.1821240280507 +321000 ekin = 19.1474562630728 | erot = 12.1110703081368 | epot = -131.035243134479 | etot = -99.7767165632692 +322000 ekin = 19.8508860282636 | erot = 13.9599076713822 | epot = -131.017079844699 | etot = -97.2062861450529 +323000 ekin = 20.3434128121834 | erot = 14.5284558532583 | epot = -131.242060167605 | etot = -96.370191502163 +324000 ekin = 21.6816363054614 | erot = 11.6094198187815 | epot = -131.687828885057 | etot = -98.3967727608138 +325000 ekin = 21.7556398119963 | erot = 10.9492045533556 | epot = -132.111190356534 | etot = -99.406345991182 +326000 ekin = 22.6473350093869 | erot = 9.57702095551454 | epot = -132.448821068116 | etot = -100.224465103215 +327000 ekin = 22.9547512120162 | erot = 11.0621417409188 | epot = -132.862102217055 | etot = -98.8452092641196 +328000 ekin = 23.5737808038549 | erot = 12.6984438571557 | epot = -133.193143240814 | etot = -96.9209185798029 +329000 ekin = 23.6352335154599 | erot = 12.2956706764736 | epot = -133.395236559297 | etot = -97.4643323673633 +330000 ekin = 23.8391520228329 | erot = 12.0370047788423 | epot = -133.345382913248 | etot = -97.4692261115726 +331000 ekin = 22.8959913619489 | erot = 11.30846430113 | epot = -133.020506291975 | etot = -98.8160506288956 +332000 ekin = 21.8204000909394 | erot = 14.2756313662232 | epot = -132.689351486946 | etot = -96.5933200297831 +333000 ekin = 21.0106478016265 | erot = 13.1455024021325 | epot = -132.253491783917 | etot = -98.0973415801577 +334000 ekin = 19.9217218385571 | erot = 14.091018178305 | epot = -131.971215207996 | etot = -97.9584751911336 +335000 ekin = 19.2873748500285 | erot = 15.3215860418359 | epot = -131.85819529049 | etot = -97.2492343986257 +336000 ekin = 18.7678345301193 | erot = 16.4869510658781 | epot = -131.844352238269 | etot = -96.589566642272 +337000 ekin = 17.6131282411972 | erot = 20.227892880872 | epot = -132.091380721362 | etot = -94.2503595992928 +338000 ekin = 16.5316565058049 | erot = 20.19667842932 | epot = -132.359487287499 | etot = -95.631152352374 +339000 ekin = 15.3093289418818 | erot = 20.0585909980764 | epot = -132.598946045035 | etot = -97.2310261050771 +340000 ekin = 15.1702759209444 | erot = 19.0125223540299 | epot = -132.757880960711 | etot = -98.5750826857363 +341000 ekin = 14.6984201961113 | erot = 19.2973194359688 | epot = -132.768022329401 | etot = -98.7722826973214 +342000 ekin = 14.419185060618 | erot = 18.4871375877433 | epot = -132.715486658902 | etot = -99.8091640105411 +343000 ekin = 14.2510678270355 | erot = 17.8837836084501 | epot = -132.715877324812 | etot = -100.581025889327 +344000 ekin = 14.3088347204905 | erot = 18.3281706547507 | epot = -132.541230881633 | etot = -99.9042255063921 +345000 ekin = 14.7729752840168 | erot = 17.9928124874577 | epot = -132.203322556083 | etot = -99.4375347846084 +346000 ekin = 14.4478987349512 | erot = 14.8603324121466 | epot = -131.791226187862 | etot = -102.482995040764 +347000 ekin = 14.9495411968808 | erot = 15.0531306904129 | epot = -131.581664356582 | etot = -101.578992469288 +348000 ekin = 14.9106344526996 | erot = 16.3222170851953 | epot = -131.315204523293 | etot = -100.082352985399 +349000 ekin = 15.5640705164731 | erot = 16.6567998125757 | epot = -131.03580673161 | etot = -98.8149364025609 +350000 ekin = 15.3525255344555 | erot = 17.1589173845544 | epot = -130.684885383684 | etot = -98.1734424646738 +351000 ekin = 15.5604423853952 | erot = 14.7449001424502 | epot = -130.577479343389 | etot = -100.272136815543 +352000 ekin = 16.0213916155565 | erot = 12.9283234241451 | epot = -130.520782488219 | etot = -101.571067448518 +353000 ekin = 16.2706611268026 | erot = 13.2135527584764 | epot = -130.531272204218 | etot = -101.047058318939 +354000 ekin = 16.7551971771748 | erot = 13.6739898513455 | epot = -130.713465602543 | etot = -100.284278574022 +355000 ekin = 16.8761517885112 | erot = 13.3482375555154 | epot = -131.00169518562 | etot = -100.777305841594 +356000 ekin = 17.6119715794083 | erot = 13.1534547245203 | epot = -131.381977701561 | etot = -100.616551397633 +357000 ekin = 17.9212807392641 | erot = 14.278695302262 | epot = -131.779026398909 | etot = -99.5790503573828 +358000 ekin = 18.7258104781707 | erot = 16.7912517283134 | epot = -132.311439028535 | etot = -96.7943768220511 +359000 ekin = 19.3732736670771 | erot = 17.2739539863543 | epot = -132.879438461778 | etot = -96.2322108083466 +360000 ekin = 19.6464373761355 | erot = 16.0634856117012 | epot = -133.434958740234 | etot = -97.7250357523969 +361000 ekin = 19.7822067135547 | erot = 18.3661629834882 | epot = -133.446226940954 | etot = -95.2978572439108 +362000 ekin = 19.2258029988226 | erot = 17.5528372322332 | epot = -132.301193434443 | etot = -95.5225532033868 +363000 ekin = 19.7930261365336 | erot = 16.9646071251481 | epot = -131.995469208061 | etot = -95.2378359463791 +364000 ekin = 20.6366833282949 | erot = 18.9139523531674 | epot = -132.891077360108 | etot = -93.3404416786456 +365000 ekin = 20.3689030819221 | erot = 17.5903344904057 | epot = -132.578147300574 | etot = -94.6189097282457 +366000 ekin = 19.6055112959891 | erot = 15.9901011051967 | epot = -131.691955629683 | etot = -96.0963432284971 +367000 ekin = 18.6692190631214 | erot = 13.8437371590621 | epot = -130.921138953502 | etot = -98.4081827313182 +368000 ekin = 18.219068783416 | erot = 14.8529187740073 | epot = -130.504389467515 | etot = -97.4324019100922 +369000 ekin = 17.7629678423308 | erot = 12.4989887874946 | epot = -130.274191179522 | etot = -100.012234549696 +370000 ekin = 17.0650223978097 | erot = 13.5821596836016 | epot = -130.335687313643 | etot = -99.6885052322315 +371000 ekin = 16.7913745722517 | erot = 14.9629741940435 | epot = -130.32282870869 | etot = -98.5684799423952 +372000 ekin = 17.2307270306248 | erot = 12.9911617978282 | epot = -130.236933986417 | etot = -100.015045157964 +373000 ekin = 17.0304402846253 | erot = 13.2707537504999 | epot = -130.100796264889 | etot = -99.7996022297637 +374000 ekin = 16.0415595056889 | erot = 15.1803442269075 | epot = -129.972987311626 | etot = -98.7510835790299 +375000 ekin = 15.8176192185438 | erot = 16.9883413755264 | epot = -129.944912466272 | etot = -97.1389518722015 +376000 ekin = 15.2903747494021 | erot = 18.8068775560055 | epot = -129.965681757382 | etot = -95.8684294519739 +377000 ekin = 14.995947034047 | erot = 19.9472899539892 | epot = -129.829932831079 | etot = -94.8866958430433 +378000 ekin = 14.2959318558334 | erot = 18.7668035961228 | epot = -129.592844878311 | etot = -96.5301094263543 +379000 ekin = 13.857355471346 | erot = 17.5724093346652 | epot = -129.233821228828 | etot = -97.8040564228168 +380000 ekin = 12.8275218506783 | erot = 20.5046758847232 | epot = -128.789730014376 | etot = -95.4575322789749 +381000 ekin = 12.735162884832 | erot = 18.5613197500517 | epot = -128.390040910682 | etot = -97.0935582757987 +382000 ekin = 12.2452890160443 | erot = 20.564638156725 | epot = -128.030645015804 | etot = -95.2207178430346 +383000 ekin = 12.1080018787289 | erot = 20.1999409855048 | epot = -127.678397123719 | etot = -95.3704542594853 +384000 ekin = 11.6435047444796 | erot = 20.0195379904968 | epot = -127.335918040772 | etot = -95.6728753057953 +385000 ekin = 11.6405112732186 | erot = 19.0845996443496 | epot = -127.124973960441 | etot = -96.3998630428725 +386000 ekin = 12.1338227535956 | erot = 15.7029155804283 | epot = -127.099493323699 | etot = -99.2627549896752 +387000 ekin = 12.4448216572665 | erot = 15.9527401483909 | epot = -127.113713274559 | etot = -98.716151468902 +388000 ekin = 12.5477526743772 | erot = 15.7264339561621 | epot = -127.302269285959 | etot = -99.0280826554199 +389000 ekin = 12.7365761628926 | erot = 14.8999554020062 | epot = -127.586298095577 | etot = -99.9497665306781 +390000 ekin = 13.2018526541373 | erot = 15.5840879369083 | epot = -127.936145623289 | etot = -99.1502050322436 +391000 ekin = 13.7630478535849 | erot = 14.4376541638023 | epot = -128.303860720027 | etot = -100.103158702639 +392000 ekin = 13.7713771450355 | erot = 13.5356578275445 | epot = -128.58812747767 | etot = -101.28109250509 +393000 ekin = 14.5177182396087 | erot = 13.0863011788344 | epot = -128.867722321476 | etot = -101.263702903033 +394000 ekin = 14.7950835380052 | erot = 11.7665006681664 | epot = -129.02765872441 | etot = -102.466074518239 +395000 ekin = 15.3250550913504 | erot = 11.5930851190037 | epot = -129.381911781199 | etot = -102.463771570845 +396000 ekin = 15.7274830034877 | erot = 12.8428669141979 | epot = -129.670501062476 | etot = -101.100151144791 +397000 ekin = 15.9336057344419 | erot = 12.5423981572936 | epot = -129.882143644775 | etot = -101.40613975304 +398000 ekin = 16.1902642375988 | erot = 13.5464129112161 | epot = -129.92961516752 | etot = -100.192938018705 +399000 ekin = 16.3325461362548 | erot = 11.8125267837203 | epot = -129.86635331385 | etot = -101.721280393875 +400000 ekin = 16.2371759156548 | erot = 10.688472264068 | epot = -129.645266211183 | etot = -102.71961803146 +401000 ekin = 15.9596433115687 | erot = 10.7690637950704 | epot = -129.351599210472 | etot = -102.622892103833 +402000 ekin = 15.8915589358765 | erot = 11.8717442427545 | epot = -128.863730745308 | etot = -101.100427566677 +403000 ekin = 16.1787980975133 | erot = 11.9524066979189 | epot = -128.349870546345 | etot = -100.218665750913 +404000 ekin = 16.2559042324474 | erot = 11.7923315153145 | epot = -127.721941645185 | etot = -99.6737058974226 +405000 ekin = 15.8297631258515 | erot = 11.5147712902976 | epot = -127.044284217556 | etot = -99.6997498014074 +406000 ekin = 15.5346343103188 | erot = 10.5094970219731 | epot = -126.338765848855 | etot = -100.294634516563 +407000 ekin = 14.7958112110859 | erot = 11.3095257330351 | epot = -125.613350484068 | etot = -99.5080135399471 +408000 ekin = 14.8624029878213 | erot = 13.2220079279186 | epot = -124.727782956332 | etot = -96.6433720405917 +409000 ekin = 13.6028613042818 | erot = 13.9313059082655 | epot = -123.943236525651 | etot = -96.4090693131036 +410000 ekin = 12.9391405676151 | erot = 13.9083866084738 | epot = -123.698449973831 | etot = -96.8509227977424 +411000 ekin = 12.9511911958114 | erot = 13.2111133981956 | epot = -123.475848630892 | etot = -97.3135440368848 +412000 ekin = 13.0102946149252 | erot = 11.6293349705262 | epot = -123.312975165786 | etot = -98.6733455803344 +413000 ekin = 13.7672328255849 | erot = 12.3436014571232 | epot = -123.339406487652 | etot = -97.2285722049436 +414000 ekin = 13.9282595375335 | erot = 11.9157312379677 | epot = -123.568171704082 | etot = -97.7241809285804 +415000 ekin = 14.2112002618673 | erot = 12.6165381733728 | epot = -124.074734542967 | etot = -97.2469961077268 +416000 ekin = 14.8471585259496 | erot = 13.9090014073649 | epot = -124.918146496334 | etot = -96.1619865630192 +417000 ekin = 15.1833698247616 | erot = 15.2600269348037 | epot = -125.972782960942 | etot = -95.5293862013764 +418000 ekin = 15.0116385331976 | erot = 16.2202339191643 | epot = -127.001358515785 | etot = -95.7694860634236 +419000 ekin = 15.946640481216 | erot = 16.556706532663 | epot = -127.930826638016 | etot = -95.427479624137 +420000 ekin = 17.0030755122275 | erot = 13.8064387238821 | epot = -128.779917699183 | etot = -97.9704034630734 +421000 ekin = 17.7076999173918 | erot = 15.6607762389099 | epot = -129.712399115792 | etot = -96.3439229594902 +422000 ekin = 19.0288893821844 | erot = 16.9547249541364 | epot = -130.705406615431 | etot = -94.7217922791104 +423000 ekin = 20.0928868467255 | erot = 15.6791978827033 | epot = -131.512201888439 | etot = -95.7401171590101 +424000 ekin = 21.2867782211336 | erot = 14.7249077763209 | epot = -132.144270226839 | etot = -96.1325842293842 +425000 ekin = 22.3046811399301 | erot = 14.0135834881444 | epot = -132.584492965832 | etot = -96.2662283377575 +426000 ekin = 22.6757260607186 | erot = 14.0425771244452 | epot = -132.927022234245 | etot = -96.2087190490815 +427000 ekin = 22.9114920469756 | erot = 13.9187692374731 | epot = -133.17306480712 | etot = -96.3428035226713 +428000 ekin = 22.8833836302245 | erot = 13.3202826174428 | epot = -133.354420414982 | etot = -97.1507541673149 +429000 ekin = 23.1759582261326 | erot = 14.8508769700698 | epot = -133.395233600723 | etot = -95.3683984045205 +430000 ekin = 22.7011135257097 | erot = 14.3323835628523 | epot = -133.281782390496 | etot = -96.2482853019342 +431000 ekin = 22.4860621542188 | erot = 13.5830545588894 | epot = -133.063122899888 | etot = -96.9940061867801 +432000 ekin = 20.9926376577681 | erot = 13.3850499162301 | epot = -132.792306053964 | etot = -98.4146184799654 +433000 ekin = 20.6601187297081 | erot = 13.1353458539732 | epot = -132.632984905955 | etot = -98.8375203222734 +434000 ekin = 19.7772364576386 | erot = 12.5789641824799 | epot = -132.401261608975 | etot = -100.045060968857 +435000 ekin = 18.9180523876104 | erot = 14.9032013087131 | epot = -132.14719170047 | etot = -98.3259380041467 +436000 ekin = 18.0157320272878 | erot = 14.3516355778797 | epot = -131.928263980224 | etot = -99.5608963750566 +437000 ekin = 16.8474929436859 | erot = 12.7767873756002 | epot = -131.753136883159 | etot = -102.128856563873 +438000 ekin = 16.4671541938377 | erot = 14.4213750411729 | epot = -131.725759984879 | etot = -100.837230749868 +439000 ekin = 15.9238388746797 | erot = 15.4702902702385 | epot = -131.833740043839 | etot = -100.43961089892 +440000 ekin = 14.9768489355124 | erot = 17.3584161477327 | epot = -132.010161743274 | etot = -99.6748966600286 +441000 ekin = 14.9478235464867 | erot = 16.2706154773913 | epot = -132.172451698074 | etot = -100.954012674196 +442000 ekin = 14.5971874348284 | erot = 16.3914765923343 | epot = -132.387105996492 | etot = -101.39844196933 +443000 ekin = 14.1938972260854 | erot = 15.7500104224714 | epot = -132.637569125185 | etot = -102.693661476628 +444000 ekin = 14.2106948400759 | erot = 15.9261435937722 | epot = -132.804152949518 | etot = -102.66731451567 +445000 ekin = 14.3504745217208 | erot = 15.4757301980022 | epot = -132.870345661761 | etot = -103.044140942038 +446000 ekin = 14.0762883104816 | erot = 16.2756502679397 | epot = -132.828104290398 | etot = -102.476165711977 +447000 ekin = 14.1069696622209 | erot = 15.3943186838422 | epot = -132.926864854306 | etot = -103.425576508243 +448000 ekin = 13.8424969286477 | erot = 14.0768776395851 | epot = -133.07889196132 | etot = -105.159517393087 +449000 ekin = 14.5602094831078 | erot = 15.6501945950326 | epot = -132.967703020155 | etot = -102.757298942015 +450000 ekin = 14.9711261701579 | erot = 15.7868636107344 | epot = -132.757738590532 | etot = -101.999748809639 +451000 ekin = 14.9520831349878 | erot = 17.6569828498342 | epot = -132.602681277381 | etot = -99.9936152925592 +452000 ekin = 14.9965092624441 | erot = 17.742997702384 | epot = -132.3213447904 | etot = -99.581837825572 +453000 ekin = 14.7863093929959 | erot = 15.3601255964711 | epot = -131.845627968433 | etot = -101.699192978966 +454000 ekin = 15.1253016175455 | erot = 13.835767544551 | epot = -131.226853217639 | etot = -102.265784055542 +455000 ekin = 14.3547689605291 | erot = 15.0536928662401 | epot = -130.646123989566 | etot = -101.237662162797 +456000 ekin = 14.7873663711511 | erot = 14.6097887125708 | epot = -130.159036791418 | etot = -100.761881707696 +457000 ekin = 14.4101192581538 | erot = 14.371400529337 | epot = -129.80422976325 | etot = -101.022709975759 +458000 ekin = 14.7794232424024 | erot = 12.961786275671 | epot = -129.445895613438 | etot = -101.704686095364 +459000 ekin = 14.905480731245 | erot = 12.7036192262007 | epot = -129.120668125581 | etot = -101.511568168135 +460000 ekin = 14.1935048188216 | erot = 11.5773117937114 | epot = -128.824190440567 | etot = -103.053373828034 +461000 ekin = 13.9073192104769 | erot = 11.8465196019207 | epot = -128.567103523397 | etot = -102.813264710999 +462000 ekin = 13.6040511794357 | erot = 10.6529412012384 | epot = -128.498343339882 | etot = -104.241350959208 +463000 ekin = 13.7949695250129 | erot = 10.4405979877883 | epot = -128.633460244471 | etot = -104.39789273167 +464000 ekin = 13.9363536682094 | erot = 11.7923025500535 | epot = -128.950025580843 | etot = -103.22136936258 +465000 ekin = 14.0315715317229 | erot = 11.4183186979088 | epot = -129.399663695114 | etot = -103.949773465483 +466000 ekin = 14.4802887283481 | erot = 10.4358066575657 | epot = -129.863426573792 | etot = -104.947331187878 +467000 ekin = 14.6854676893719 | erot = 10.6584665341399 | epot = -130.272520868508 | etot = -104.928586644996 +468000 ekin = 14.5469456942364 | erot = 10.3055980169457 | epot = -130.575032240544 | etot = -105.722488529361 +469000 ekin = 15.168157151144 | erot = 11.507015709602 | epot = -130.888148525244 | etot = -104.212975664498 +470000 ekin = 15.7011319290239 | erot = 8.977646308534 | epot = -131.052840155166 | etot = -106.374061917608 +471000 ekin = 15.8582623804226 | erot = 10.1529587779977 | epot = -131.152653971397 | etot = -105.141432812977 +472000 ekin = 16.0960791677601 | erot = 10.7379394990764 | epot = -131.176700464405 | etot = -104.342681797569 +473000 ekin = 16.2469673512857 | erot = 12.0638689637426 | epot = -131.178252406718 | etot = -102.86741609169 +474000 ekin = 16.9347610623616 | erot = 13.201470118462 | epot = -131.1257886003 | etot = -100.989557419477 +475000 ekin = 16.7328496952857 | erot = 11.3426592811571 | epot = -131.071794155634 | etot = -102.996285179191 +476000 ekin = 16.2366407965404 | erot = 11.9441332898775 | epot = -131.097072928838 | etot = -102.91629884242 +477000 ekin = 16.9351367402763 | erot = 11.440591798362 | epot = -131.185160242912 | etot = -102.809431704274 +478000 ekin = 16.6616408068105 | erot = 13.9256317118027 | epot = -131.205504523652 | etot = -100.618232005039 +479000 ekin = 16.0008851258034 | erot = 12.9062911465348 | epot = -131.145780442706 | etot = -102.238604170368 +480000 ekin = 16.153051360502 | erot = 13.240187162759 | epot = -131.013990091124 | etot = -101.620751567863 +481000 ekin = 15.6997128899876 | erot = 11.8843332525322 | epot = -130.747154689635 | etot = -103.163108547116 +482000 ekin = 15.461547294599 | erot = 13.2334925131229 | epot = -130.409797459234 | etot = -101.714757651513 +483000 ekin = 14.7289085221475 | erot = 13.8000496019692 | epot = -130.027660388389 | etot = -101.498702264272 +484000 ekin = 15.1136508570559 | erot = 14.7539335670785 | epot = -129.477550930602 | etot = -99.6099665064671 +485000 ekin = 14.9321228859757 | erot = 13.8590042781607 | epot = -128.991380995111 | etot = -100.200253830975 +486000 ekin = 14.7668438833204 | erot = 12.7423551235166 | epot = -128.316975757481 | etot = -100.807776750645 +487000 ekin = 14.1678900372468 | erot = 13.0635828461302 | epot = -127.077452878479 | etot = -99.8459799951017 +488000 ekin = 14.8255095560756 | erot = 11.2316156944368 | epot = -127.051028068959 | etot = -100.993902818447 +489000 ekin = 16.3879092432496 | erot = 11.2815960546274 | epot = -128.026161431286 | etot = -100.356656133409 +490000 ekin = 16.959663291994 | erot = 10.2078247857106 | epot = -128.333865657079 | etot = -101.166377579374 +491000 ekin = 17.0348672433699 | erot = 9.25556052315784 | epot = -128.227912452425 | etot = -101.937484685897 +492000 ekin = 17.3483211459634 | erot = 11.4154185591411 | epot = -128.342672201381 | etot = -99.5789324962765 +493000 ekin = 17.2348576252696 | erot = 12.5648739147125 | epot = -128.479394212831 | etot = -98.6796626728493 +494000 ekin = 17.3038003727757 | erot = 11.5672074462369 | epot = -128.660368070501 | etot = -99.7893602514889 +495000 ekin = 17.1258919991972 | erot = 10.7494061195242 | epot = -128.839810873842 | etot = -100.964512755121 +496000 ekin = 17.318497765135 | erot = 10.2788570970333 | epot = -129.065072827865 | etot = -101.467717965696 +497000 ekin = 16.6874850161065 | erot = 10.4744793096002 | epot = -129.221329775903 | etot = -102.059365450196 +498000 ekin = 16.3405856180467 | erot = 11.3228301656308 | epot = -129.433591069646 | etot = -101.770175285969 +499000 ekin = 16.7128261882854 | erot = 13.7857259990512 | epot = -129.662041831932 | etot = -99.1634896445952 +500000 ekin = 16.9053910911621 | erot = 13.0780218271034 | epot = -129.878668968014 | etot = -99.8952560497487 +501000 ekin = 17.0172390257773 | erot = 14.4629157974909 | epot = -130.073458906796 | etot = -98.5933040835274 +502000 ekin = 17.1282261586988 | erot = 14.9539774859395 | epot = -130.221972157653 | etot = -98.139768513015 +503000 ekin = 17.5546036332384 | erot = 14.0883470413025 | epot = -130.278172755496 | etot = -98.6352220809554 +504000 ekin = 17.7985001597182 | erot = 14.3816843432498 | epot = -130.048618111128 | etot = -97.8684336081601 +505000 ekin = 18.5307913625694 | erot = 12.7305066490212 | epot = -129.690487363962 | etot = -98.4291893523712 +506000 ekin = 18.4661491726515 | erot = 12.0237334573043 | epot = -129.398673769567 | etot = -98.908791139611 +507000 ekin = 18.8565072195484 | erot = 11.6213689291001 | epot = -129.173042833474 | etot = -98.6951666848255 +508000 ekin = 18.3032025118119 | erot = 12.724843938206 | epot = -128.981326874503 | etot = -97.9532804244849 +509000 ekin = 18.6502737002307 | erot = 14.0272268632987 | epot = -128.895304531304 | etot = -96.2178039677745 +510000 ekin = 18.0277632428527 | erot = 13.4299302877474 | epot = -128.922916440059 | etot = -97.4652229094587 +511000 ekin = 17.5260110563993 | erot = 13.8282341255303 | epot = -128.903349958923 | etot = -97.5491047769936 +512000 ekin = 17.5517145472481 | erot = 13.3745126006227 | epot = -128.752491335774 | etot = -97.8262641879036 +513000 ekin = 17.1517712141475 | erot = 14.4018924631723 | epot = -128.640382924002 | etot = -97.0867192466822 +514000 ekin = 17.1581698605642 | erot = 15.1222296324458 | epot = -128.708034248345 | etot = -96.4276347553345 +515000 ekin = 15.8051374112764 | erot = 16.1563790359802 | epot = -128.850754192543 | etot = -96.8892377452867 +516000 ekin = 16.5271623960638 | erot = 18.5505467406792 | epot = -128.839438973065 | etot = -93.7617298363215 +517000 ekin = 16.4868139127013 | erot = 17.8014401654955 | epot = -128.74253830514 | etot = -94.4542842269433 +518000 ekin = 16.1006166424232 | erot = 17.5543821079202 | epot = -128.636126775695 | etot = -94.9811280253518 +519000 ekin = 15.1704632807069 | erot = 15.8604600527579 | epot = -128.481628515987 | etot = -97.4507051825225 +520000 ekin = 14.6622666235346 | erot = 15.5338712986971 | epot = -128.255685868565 | etot = -98.0595479463329 +521000 ekin = 14.3504805791432 | erot = 15.6899297514092 | epot = -128.075540396984 | etot = -98.0351300664311 +522000 ekin = 15.0477672454033 | erot = 15.2642093540337 | epot = -127.956172830119 | etot = -97.6441962306822 +523000 ekin = 14.767767681747 | erot = 13.5814717851208 | epot = -127.539779507626 | etot = -99.1905400407585 +524000 ekin = 14.6069196455603 | erot = 14.0177887916875 | epot = -126.88932478628 | etot = -98.2646163490319 +525000 ekin = 14.081308023724 | erot = 15.3056367474803 | epot = -127.428384894989 | etot = -98.0414401237848 +526000 ekin = 14.3879654378154 | erot = 15.628104596299 | epot = -128.290587621559 | etot = -98.2745175874442 +527000 ekin = 15.0091258995447 | erot = 14.9442651630367 | epot = -128.322770264793 | etot = -98.3693792022119 +528000 ekin = 15.1924000588665 | erot = 15.1405044413986 | epot = -128.275488437959 | etot = -97.9425839376937 +529000 ekin = 14.7608909739065 | erot = 15.3127643348495 | epot = -128.247700144926 | etot = -98.1740448361703 +530000 ekin = 15.3870586818276 | erot = 17.9585974777292 | epot = -128.291764568292 | etot = -94.9461084087352 +531000 ekin = 15.8046429679375 | erot = 16.7231918317401 | epot = -128.52991188429 | etot = -96.0020770846121 +532000 ekin = 15.918762785565 | erot = 16.3467928267805 | epot = -129.051901123749 | etot = -96.7863455114031 +533000 ekin = 16.2642911492058 | erot = 16.5689918544283 | epot = -129.745297141318 | etot = -96.9120141376836 +534000 ekin = 15.7517561484693 | erot = 18.8923343381611 | epot = -130.719587510081 | etot = -96.0754970234509 +535000 ekin = 15.8908651165416 | erot = 19.6077755379398 | epot = -131.691278516183 | etot = -96.1926378617015 +536000 ekin = 15.657422720842 | erot = 19.6944676458463 | epot = -132.625422408951 | etot = -97.2735320422625 +537000 ekin = 16.0881374426079 | erot = 20.4410414617136 | epot = -133.669156764979 | etot = -97.1399778606577 +538000 ekin = 15.9042666213089 | erot = 21.6016620321202 | epot = -134.68322491116 | etot = -97.1772962577309 +539000 ekin = 15.9378287613458 | erot = 21.4872325025689 | epot = -135.446877093373 | etot = -98.0218158294586 +540000 ekin = 15.6112840095225 | erot = 21.4497699911127 | epot = -135.957890823285 | etot = -98.8968368226501 +541000 ekin = 15.9288741786483 | erot = 19.8309966465166 | epot = -136.120934942516 | etot = -100.361064117351 +542000 ekin = 16.1419860736591 | erot = 17.9479523532218 | epot = -135.988037745877 | etot = -101.898099318996 +543000 ekin = 15.1824354162597 | erot = 16.8517890600258 | epot = -135.718162913889 | etot = -103.683938437604 +544000 ekin = 15.1827135168603 | erot = 15.0048696624577 | epot = -135.530755245336 | etot = -105.343172066018 +545000 ekin = 15.2741156854232 | erot = 15.8309704071885 | epot = -135.335682223801 | etot = -104.230596131189 +546000 ekin = 15.3924194729537 | erot = 14.2326619353906 | epot = -135.146089024587 | etot = -105.521007616243 +547000 ekin = 15.5751107564637 | erot = 13.9850378083498 | epot = -134.926334665874 | etot = -105.366186101061 +548000 ekin = 15.6139233872879 | erot = 15.2105492461662 | epot = -134.785867443372 | etot = -103.961394809917 +549000 ekin = 15.9319687156595 | erot = 15.5397222622966 | epot = -134.796303225495 | etot = -103.324612247539 +550000 ekin = 16.234796236126 | erot = 15.7998070510281 | epot = -134.850172284878 | etot = -102.815568997724 +551000 ekin = 16.3550656020587 | erot = 16.6976335106374 | epot = -134.834096493945 | etot = -101.781397381248 +552000 ekin = 16.7982250295082 | erot = 16.4108095890454 | epot = -134.741291181816 | etot = -101.532256563263 +553000 ekin = 16.6471135162259 | erot = 15.2737640610373 | epot = -134.450617410391 | etot = -102.529739833128 +554000 ekin = 16.3112091588779 | erot = 15.8022473729795 | epot = -134.007855613491 | etot = -101.894399081633 +555000 ekin = 15.7348233908133 | erot = 15.5059388504751 | epot = -133.433578685387 | etot = -102.192816444099 +556000 ekin = 15.4281960559873 | erot = 16.9241016935445 | epot = -133.073663452995 | etot = -100.721365703463 +557000 ekin = 14.7744254644961 | erot = 16.8791586531569 | epot = -133.076161177793 | etot = -101.42257706014 +558000 ekin = 14.3343095894577 | erot = 17.4876123230497 | epot = -132.797942898459 | etot = -100.976020985951 +559000 ekin = 14.4150967544258 | erot = 17.0562125021645 | epot = -132.359702332896 | etot = -100.888393076306 +560000 ekin = 14.2886839234454 | erot = 15.3656565141194 | epot = -131.965932895964 | etot = -102.311592458399 +561000 ekin = 14.4055433812606 | erot = 14.49600350596 | epot = -131.509933125069 | etot = -102.608386237849 +562000 ekin = 13.8753316850914 | erot = 16.0129944792554 | epot = -131.36607800742 | etot = -101.477751843073 +563000 ekin = 14.3166497861359 | erot = 15.6497012412811 | epot = -131.389436334525 | etot = -101.423085307108 +564000 ekin = 14.9444351561269 | erot = 14.8671616481941 | epot = -131.509916958159 | etot = -101.698320153838 +565000 ekin = 14.9840128733637 | erot = 14.7409927208675 | epot = -131.690758822109 | etot = -101.965753227878 +566000 ekin = 14.6433599870639 | erot = 13.7649316156739 | epot = -131.839622590928 | etot = -103.43133098819 +567000 ekin = 14.8198853756067 | erot = 12.1213853551919 | epot = -132.041023188438 | etot = -105.099752457639 +568000 ekin = 14.5868002517378 | erot = 12.9304551056786 | epot = -132.179975682384 | etot = -104.662720324968 +569000 ekin = 14.4021331261604 | erot = 12.4240110720475 | epot = -132.286232960564 | etot = -105.460088762356 +570000 ekin = 13.7778229675881 | erot = 11.6082627883511 | epot = -132.33298375932 | etot = -106.94689800338 +571000 ekin = 13.9648715298097 | erot = 11.3524654271521 | epot = -132.363295531801 | etot = -107.045958574839 +572000 ekin = 13.8107293610983 | erot = 13.8613894066824 | epot = -132.331162117028 | etot = -104.659043349247 +573000 ekin = 13.9371184623306 | erot = 12.2414755746739 | epot = -132.193123149789 | etot = -106.014529112784 +574000 ekin = 13.4323120702288 | erot = 12.830383211662 | epot = -132.070898945157 | etot = -105.808203663267 +575000 ekin = 14.2619757827425 | erot = 12.4019752034107 | epot = -131.904315635128 | etot = -105.240364648975 +576000 ekin = 14.3013943500202 | erot = 13.1130761591535 | epot = -131.651722356672 | etot = -104.237251847498 +577000 ekin = 13.8761533925322 | erot = 11.5775193912968 | epot = -131.354888112826 | etot = -105.901215328997 +578000 ekin = 12.9607997314117 | erot = 11.474611691305 | epot = -130.997933169007 | etot = -106.56252174629 +579000 ekin = 12.6094040635563 | erot = 11.503345002677 | epot = -130.579175616204 | etot = -106.466426549971 +580000 ekin = 11.8222758511646 | erot = 11.3314724877752 | epot = -130.044918816031 | etot = -106.891170477091 +581000 ekin = 11.5623099891038 | erot = 11.5204236717994 | epot = -129.459203984987 | etot = -106.376470324083 +582000 ekin = 11.0908793705015 | erot = 10.6909997165271 | epot = -128.99217590891 | etot = -107.210296821882 +583000 ekin = 10.0357308165672 | erot = 10.9504193493993 | epot = -128.761952459723 | etot = -107.775802293756 +584000 ekin = 9.96979580895644 | erot = 9.87641882825156 | epot = -128.739676965292 | etot = -108.893462328084 +585000 ekin = 10.3714607356325 | erot = 10.9356679379603 | epot = -128.965365875863 | etot = -107.65823720227 +586000 ekin = 10.4116016162334 | erot = 10.2113529207472 | epot = -129.368180678409 | etot = -108.745226141428 +587000 ekin = 10.237089300975 | erot = 11.7541762306805 | epot = -129.776818849233 | etot = -107.785553317577 +588000 ekin = 11.1220742099154 | erot = 11.0556200106363 | epot = -130.220508468425 | etot = -108.042814247874 +589000 ekin = 11.0340592312317 | erot = 11.7512538500335 | epot = -130.620979376897 | etot = -107.835666295632 +590000 ekin = 10.9311472445812 | erot = 10.8194747946168 | epot = -130.907016299035 | etot = -109.156394259837 +591000 ekin = 10.8163024481065 | erot = 11.9185941116031 | epot = -130.678625125208 | etot = -107.943728565498 +592000 ekin = 10.2172937646583 | erot = 12.6790802107598 | epot = -130.919975024198 | etot = -108.023601048779 +593000 ekin = 10.2938420054994 | erot = 12.9983490935077 | epot = -131.559728955501 | etot = -108.267537856494 +594000 ekin = 10.461577369823 | erot = 11.856264304853 | epot = -131.741951596953 | etot = -109.424109922277 +595000 ekin = 11.056901905874 | erot = 13.1301785758932 | epot = -131.890307818448 | etot = -107.703227336681 +596000 ekin = 11.0132919720099 | erot = 13.9466596433744 | epot = -132.089150727953 | etot = -107.129199112568 +597000 ekin = 10.8378272336451 | erot = 14.3090562620938 | epot = -132.10967433948 | etot = -106.962790843741 +598000 ekin = 11.1396964341323 | erot = 15.2201613294321 | epot = -132.110967353142 | etot = -105.751109589577 +599000 ekin = 11.4366693174268 | erot = 15.9290474447925 | epot = -132.179576664893 | etot = -104.813859902674 +600000 ekin = 11.853069506235 | erot = 16.6980554217788 | epot = -132.413213746698 | etot = -103.862088818684 +601000 ekin = 11.3731393014526 | erot = 16.8988693116771 | epot = -132.603665782831 | etot = -104.331657169701 +602000 ekin = 11.6288846916753 | erot = 17.3084169077548 | epot = -132.790978516308 | etot = -103.853676916878 +603000 ekin = 11.7283808351674 | erot = 15.8876229233384 | epot = -132.845370173479 | etot = -105.229366414973 +604000 ekin = 11.44401932352 | erot = 16.4551108016216 | epot = -132.758081124222 | etot = -104.858950999081 +605000 ekin = 11.7633043618998 | erot = 15.1811098330878 | epot = -132.421221692429 | etot = -105.476807497441 +606000 ekin = 12.1214438326343 | erot = 13.102235854812 | epot = -131.857167552501 | etot = -106.633487865055 +607000 ekin = 12.2353560435281 | erot = 12.9094585695507 | epot = -131.029223534431 | etot = -105.884408921352 +608000 ekin = 13.0019096138754 | erot = 12.6971647076221 | epot = -130.064319041703 | etot = -104.365244720205 +609000 ekin = 12.8925710430578 | erot = 12.2805351934011 | epot = -129.204447610614 | etot = -104.031341374155 +610000 ekin = 13.0900707944407 | erot = 12.0421993054041 | epot = -128.472375430258 | etot = -103.340105330413 +611000 ekin = 13.1247948731074 | erot = 13.1256764839786 | epot = -127.822619969903 | etot = -101.572148612818 +612000 ekin = 13.3183191664132 | erot = 12.96389541794 | epot = -127.296224301128 | etot = -101.014009716775 +613000 ekin = 13.9769629953256 | erot = 11.2865295624435 | epot = -127.055718105206 | etot = -101.792225547436 +614000 ekin = 14.3890395543953 | erot = 9.9248812934263 | epot = -127.074730201449 | etot = -102.760809353627 +615000 ekin = 14.6567050561459 | erot = 9.95992749791948 | epot = -127.478583088677 | etot = -102.861950534611 +616000 ekin = 15.2016814148893 | erot = 9.73164395406493 | epot = -128.043934938619 | etot = -103.110609569665 +617000 ekin = 16.0807025297027 | erot = 9.98598225137266 | epot = -128.723798364128 | etot = -102.657113583052 +618000 ekin = 17.1570301245589 | erot = 10.7358136674337 | epot = -129.417791581699 | etot = -101.524947789706 +619000 ekin = 18.2645203968826 | erot = 9.8387819670336 | epot = -130.058651014826 | etot = -101.95534865091 +620000 ekin = 18.2329353345973 | erot = 10.6434570665445 | epot = -130.794480704669 | etot = -101.918088303528 +621000 ekin = 19.0631853488392 | erot = 11.0524598837306 | epot = -131.52467427776 | etot = -101.40902904519 +622000 ekin = 19.0814697452848 | erot = 9.78841080836808 | epot = -131.948328552335 | etot = -103.078447998682 +623000 ekin = 19.6689115793648 | erot = 10.1108317760386 | epot = -132.182115057445 | etot = -102.402371702042 +624000 ekin = 20.1424435622364 | erot = 9.65005263120131 | epot = -132.29920261852 | etot = -102.506706425083 +625000 ekin = 20.1789761692576 | erot = 9.23340661934284 | epot = -132.290886616266 | etot = -102.878503827665 +626000 ekin = 19.8331329644991 | erot = 9.3446297079685 | epot = -132.226747350546 | etot = -103.048984678079 +627000 ekin = 19.7699917865906 | erot = 10.2063458557855 | epot = -132.017759980705 | etot = -102.041422338329 +628000 ekin = 18.882283265158 | erot = 11.0882601804713 | epot = -131.239811992474 | etot = -101.269268546845 +629000 ekin = 17.8242062169103 | erot = 11.1109911962111 | epot = -130.767645094112 | etot = -101.832447680991 +630000 ekin = 17.3117221567737 | erot = 12.3442278894691 | epot = -130.769105668562 | etot = -101.113155622319 +631000 ekin = 16.6822887154981 | erot = 12.2752035787203 | epot = -130.265480905641 | etot = -101.307988611422 +632000 ekin = 15.9183023976893 | erot = 12.1344670714203 | epot = -129.709637897154 | etot = -101.656868428045 +633000 ekin = 15.8222932056193 | erot = 12.1446443747701 | epot = -129.264109348895 | etot = -101.297171768506 +634000 ekin = 15.5294990051235 | erot = 12.7487113053321 | epot = -128.880873430724 | etot = -100.602663120268 +635000 ekin = 14.9379626100724 | erot = 10.4365299701931 | epot = -128.516843327075 | etot = -103.14235074681 +636000 ekin = 14.2852533918016 | erot = 11.0630154584387 | epot = -128.345040012588 | etot = -102.996771162348 +637000 ekin = 14.4078244478272 | erot = 11.3085354080839 | epot = -128.340632215988 | etot = -102.624272360077 +638000 ekin = 14.7529412454464 | erot = 14.1213788652934 | epot = -128.390352919974 | etot = -99.5160328092347 +639000 ekin = 14.043316889061 | erot = 14.9971425784089 | epot = -128.430633485756 | etot = -99.3901740182862 +640000 ekin = 14.6298336226098 | erot = 15.9727938774897 | epot = -128.496604272929 | etot = -97.8939767728293 +641000 ekin = 15.3122061230573 | erot = 14.4774681815629 | epot = -128.621986682022 | etot = -98.8323123774021 +642000 ekin = 15.2890375006629 | erot = 14.9559327924486 | epot = -128.670108235029 | etot = -98.4251379419172 +643000 ekin = 15.5837329334813 | erot = 12.7894488254017 | epot = -128.794257348761 | etot = -100.421075589878 +644000 ekin = 15.6301920123022 | erot = 12.7652946748823 | epot = -128.920720014312 | etot = -100.525233327127 +645000 ekin = 16.3030902027485 | erot = 14.0541414816075 | epot = -129.049082733824 | etot = -98.6918510494677 +646000 ekin = 16.387120508912 | erot = 12.9699759961764 | epot = -129.005812913628 | etot = -99.6487164085396 +647000 ekin = 16.7825340632155 | erot = 12.4375474757415 | epot = -128.955788501865 | etot = -99.7357069629082 +648000 ekin = 17.0345267264513 | erot = 11.498688698786 | epot = -129.004379745517 | etot = -100.47116432028 +649000 ekin = 16.9014474492138 | erot = 10.7890889406651 | epot = -129.260191565824 | etot = -101.569655175945 +650000 ekin = 16.8382079727115 | erot = 11.8050330618057 | epot = -129.589908653889 | etot = -100.946667619371 +651000 ekin = 17.4628898229135 | erot = 12.660223006772 | epot = -130.068881730979 | etot = -99.945768901294 +652000 ekin = 17.4703226613751 | erot = 13.5606875051042 | epot = -130.491175025567 | etot = -99.4601648590877 +653000 ekin = 18.1727773843547 | erot = 12.9136750169098 | epot = -130.851123572071 | etot = -99.764671170807 +654000 ekin = 17.6403472545997 | erot = 13.2086323043293 | epot = -131.161919457442 | etot = -100.312939898513 +655000 ekin = 18.0364471374451 | erot = 12.730673315801 | epot = -131.279484009004 | etot = -100.512363555758 +656000 ekin = 17.5019828887948 | erot = 13.0457124380727 | epot = -131.215680922562 | etot = -100.667985595694 +657000 ekin = 16.4993263604709 | erot = 13.8475092591096 | epot = -131.083864393325 | etot = -100.737028773744 +658000 ekin = 16.2103148943266 | erot = 14.4272792701112 | epot = -130.758953393232 | etot = -100.121359228794 +659000 ekin = 15.3155231334765 | erot = 15.300672911428 | epot = -130.299493596426 | etot = -99.6832975515214 +660000 ekin = 14.7775646296185 | erot = 14.318768789963 | epot = -129.835015391247 | etot = -100.738681971665 +661000 ekin = 14.6211939768974 | erot = 14.3018056728567 | epot = -129.467486689383 | etot = -100.544487039629 +662000 ekin = 13.8033290738663 | erot = 14.0167939749792 | epot = -129.088469148259 | etot = -101.268346099414 +663000 ekin = 13.3517604154004 | erot = 12.9953072838245 | epot = -129.00407734233 | etot = -102.657009643105 +664000 ekin = 13.164869401324 | erot = 12.3003668005885 | epot = -129.280833610532 | etot = -103.81559740862 +665000 ekin = 12.7516240761356 | erot = 13.46957828534 | epot = -129.642610115282 | etot = -103.421407753806 +666000 ekin = 12.428601414422 | erot = 15.1092276692713 | epot = -130.152421315356 | etot = -102.614592231662 +667000 ekin = 12.3652219511648 | erot = 15.4128826625787 | epot = -130.799059207917 | etot = -103.020954594173 +668000 ekin = 12.8158537102181 | erot = 14.5582755806601 | epot = -131.364605360156 | etot = -103.990476069278 +669000 ekin = 12.8102296122185 | erot = 14.5120954654184 | epot = -131.945100023905 | etot = -104.622774946268 +670000 ekin = 13.3502521648354 | erot = 15.4295134171481 | epot = -132.394803265261 | etot = -103.615037683278 +671000 ekin = 13.8108076753136 | erot = 16.0688444279687 | epot = -132.838606751597 | etot = -102.958954648315 +672000 ekin = 14.5838232105893 | erot = 15.3125733086222 | epot = -133.30925125661 | etot = -103.412854737399 +673000 ekin = 15.1742132287406 | erot = 16.4381989218504 | epot = -133.906648069242 | etot = -102.294235918651 +674000 ekin = 16.1859219219369 | erot = 15.8377995716349 | epot = -134.49689701807 | etot = -102.473175524498 +675000 ekin = 17.3446680932935 | erot = 13.3475717655493 | epot = -134.852992481676 | etot = -104.160752622833 +676000 ekin = 17.4346563797699 | erot = 12.0386615114386 | epot = -134.994900006578 | etot = -105.521582115369 +677000 ekin = 17.7972067821998 | erot = 11.5890865288702 | epot = -134.955733437646 | etot = -105.569440126576 +678000 ekin = 18.4780404610739 | erot = 10.6707684108267 | epot = -134.706550145781 | etot = -105.55774127388 +679000 ekin = 19.4115608214934 | erot = 11.2357386443761 | epot = -134.337308860919 | etot = -103.69000939505 +680000 ekin = 19.2638935241275 | erot = 10.1305651627585 | epot = -133.928210028253 | etot = -104.533751341367 +681000 ekin = 19.6700539624928 | erot = 10.3454431083984 | epot = -133.521042310882 | etot = -103.505545239991 +682000 ekin = 19.3359998209106 | erot = 9.52465902330683 | epot = -132.975182489739 | etot = -104.114523645522 +683000 ekin = 19.4041793989297 | erot = 10.2693839085273 | epot = -132.357095197692 | etot = -102.683531890235 +684000 ekin = 19.026166211252 | erot = 9.93456762161751 | epot = -131.560535171842 | etot = -102.599801338972 +685000 ekin = 18.6259956808663 | erot = 9.04733455903983 | epot = -130.661849534635 | etot = -102.988519294729 +686000 ekin = 18.3252193809328 | erot = 8.74164773568646 | epot = -129.722434721725 | etot = -102.655567605106 +687000 ekin = 18.2985913889226 | erot = 6.9010094761216 | epot = -128.761264951561 | etot = -103.561664086517 +688000 ekin = 17.1315904753568 | erot = 8.37223490765269 | epot = -127.790766521658 | etot = -102.286941138649 +689000 ekin = 16.0662619762064 | erot = 8.69935614114344 | epot = -126.797769670867 | etot = -102.032151553517 +690000 ekin = 15.5579892808636 | erot = 8.12582832183317 | epot = -125.826625319233 | etot = -102.142807716536 +691000 ekin = 15.1272914825974 | erot = 9.02318757728052 | epot = -125.001806902334 | etot = -100.851327842456 +692000 ekin = 14.6723236215967 | erot = 10.703400172422 | epot = -124.169319486656 | etot = -98.7935956926376 +693000 ekin = 13.8886966370099 | erot = 11.671116130368 | epot = -123.541189168181 | etot = -97.9813764008029 +694000 ekin = 13.1382011026418 | erot = 13.5283479389415 | epot = -123.194036250492 | etot = -96.5274872089086 +695000 ekin = 12.0964926850945 | erot = 13.1995540694749 | epot = -122.915258292391 | etot = -97.6192115378217 +696000 ekin = 11.3281129967711 | erot = 14.9673424290163 | epot = -122.804736868637 | etot = -96.5092814428495 +697000 ekin = 11.0523142434049 | erot = 15.1316462810217 | epot = -122.885904665358 | etot = -96.7019441409312 +698000 ekin = 10.4013795972853 | erot = 16.2296085385526 | epot = -122.998327173131 | etot = -96.3673390372936 +699000 ekin = 10.4403816572152 | erot = 17.0183625907827 | epot = -123.009031610283 | etot = -95.550287362285 +700000 ekin = 9.79780839313734 | erot = 13.9825013046653 | epot = -123.10177535537 | etot = -99.3214656575673 +701000 ekin = 10.0228331203457 | erot = 14.5402014480765 | epot = -123.331702326704 | etot = -98.7686677582819 +702000 ekin = 10.1583370722205 | erot = 14.0156743582463 | epot = -123.641637799928 | etot = -99.467626369461 +703000 ekin = 10.7504295035149 | erot = 13.7545908103613 | epot = -124.16407794377 | etot = -99.6590576298937 +704000 ekin = 11.0555457093456 | erot = 13.5050758987755 | epot = -124.646963748962 | etot = -100.086342140841 +705000 ekin = 11.2294460878403 | erot = 13.0729572110628 | epot = -125.183340489607 | etot = -100.880937190704 +706000 ekin = 11.1960604441277 | erot = 13.6558393018561 | epot = -125.346823029996 | etot = -100.494923284012 +707000 ekin = 11.5224708970186 | erot = 14.2142328387688 | epot = -125.594023659238 | etot = -99.8573199234503 +708000 ekin = 12.4522885138737 | erot = 14.0068393183376 | epot = -126.522280655039 | etot = -100.063152822827 +709000 ekin = 13.1367332092944 | erot = 15.5082067332368 | epot = -127.446760898718 | etot = -98.8018209561866 +710000 ekin = 12.8636357026688 | erot = 16.6255199392494 | epot = -127.91771154272 | etot = -98.4285559008017 +711000 ekin = 12.7984924165004 | erot = 15.2391346521185 | epot = -128.148144543905 | etot = -100.110517475286 +712000 ekin = 13.2202326011118 | erot = 13.6182521364317 | epot = -128.236609333929 | etot = -101.398124596385 +713000 ekin = 13.3090397213361 | erot = 13.981639493869 | epot = -128.200674077415 | etot = -100.90999486221 +714000 ekin = 13.8985073914253 | erot = 13.0863826773607 | epot = -128.10019620519 | etot = -101.115306136404 +715000 ekin = 13.885996905945 | erot = 12.9948094828465 | epot = -127.930101523036 | etot = -101.049295134245 +716000 ekin = 14.106857389279 | erot = 14.0369623093788 | epot = -127.800480905385 | etot = -99.656661206727 +717000 ekin = 14.4540296672478 | erot = 13.4757152487838 | epot = -127.824643226067 | etot = -99.8948983100352 +718000 ekin = 14.1953181204468 | erot = 15.6667330495239 | epot = -128.022904943184 | etot = -98.160853773213 +719000 ekin = 14.4864245735426 | erot = 15.7386323499058 | epot = -128.178727752281 | etot = -97.9536708288325 +720000 ekin = 13.9269939971496 | erot = 15.226043410616 | epot = -128.430679285323 | etot = -99.2776418775573 +721000 ekin = 13.6327433698081 | erot = 15.7080046828304 | epot = -128.900974847994 | etot = -99.5602267953555 +722000 ekin = 13.4788212014213 | erot = 16.9760910626494 | epot = -129.353908351043 | etot = -98.8989960869721 +723000 ekin = 13.3028761637196 | erot = 18.2775912497898 | epot = -129.700083283666 | etot = -98.1196158701566 +724000 ekin = 12.6691752727764 | erot = 16.5973718983537 | epot = -129.830238522371 | etot = -100.563691351241 +725000 ekin = 12.3070413253506 | erot = 15.8887922487905 | epot = -129.840396026009 | etot = -101.644562451868 +726000 ekin = 12.2707495639318 | erot = 15.0780506801526 | epot = -129.667036656087 | etot = -102.318236412003 +727000 ekin = 11.5925214307991 | erot = 15.4249879348656 | epot = -129.370935347703 | etot = -102.353425982038 +728000 ekin = 10.7216103683335 | erot = 15.4824090451025 | epot = -128.927805844505 | etot = -102.723786431069 +729000 ekin = 11.2601188060696 | erot = 14.6107591810147 | epot = -128.387799931657 | etot = -102.516921944572 +730000 ekin = 11.7350431387574 | erot = 14.3631564348304 | epot = -128.11528516637 | etot = -102.017085592782 +731000 ekin = 12.1649383518147 | erot = 12.5709808362469 | epot = -128.259955131528 | etot = -103.524035943466 +732000 ekin = 12.8330950236671 | erot = 13.1957218916743 | epot = -128.591480868645 | etot = -102.562663953304 +733000 ekin = 14.0579021361009 | erot = 12.4721190808736 | epot = -129.01668896584 | etot = -102.486667748865 +734000 ekin = 15.1110844917245 | erot = 14.1564583690187 | epot = -129.658961966441 | etot = -100.391419105698 +735000 ekin = 16.0197435513465 | erot = 15.7506353743269 | epot = -130.095893938393 | etot = -98.3255150127193 +736000 ekin = 16.6945847921112 | erot = 14.0449347923322 | epot = -130.436816706858 | etot = -99.6972971224144 +737000 ekin = 17.3343138190244 | erot = 14.3742554067661 | epot = -130.740810773402 | etot = -99.0322415476119 +738000 ekin = 18.8981484545265 | erot = 12.9357766278087 | epot = -131.007399503818 | etot = -99.1734744214827 +739000 ekin = 19.2988391210311 | erot = 12.1612391227699 | epot = -131.273954699358 | etot = -99.8138764555575 +740000 ekin = 20.2335502456846 | erot = 13.8707762253188 | epot = -131.518858021729 | etot = -97.4145315507254 +741000 ekin = 20.5999936430606 | erot = 13.56045545266 | epot = -131.597958334198 | etot = -97.437509238477 +742000 ekin = 20.2070060967488 | erot = 13.4720713375906 | epot = -131.574160466543 | etot = -97.8950830322039 +743000 ekin = 19.3231984278316 | erot = 13.0245409747774 | epot = -131.570025323295 | etot = -99.2222859206864 +744000 ekin = 19.0692503390929 | erot = 13.3141559483165 | epot = -131.341759093758 | etot = -98.9583528063482 +745000 ekin = 18.7189292498279 | erot = 12.7860415040493 | epot = -130.958428498735 | etot = -99.4534577448577 +746000 ekin = 18.6864477092219 | erot = 13.3388758164248 | epot = -130.47236608065 | etot = -98.4470425550029 +747000 ekin = 18.3173313250173 | erot = 13.5192048925161 | epot = -129.93934086301 | etot = -98.102804645477 +748000 ekin = 17.2338254873791 | erot = 14.3282887100115 | epot = -129.639135690737 | etot = -98.0770214933465 +749000 ekin = 17.217794260759 | erot = 12.2095279173813 | epot = -129.677956076542 | etot = -100.250633898402 +750000 ekin = 17.322354821532 | erot = 12.9101450561862 | epot = -130.009913913551 | etot = -99.7774140358331 +751000 ekin = 17.3874781254986 | erot = 13.6449565123365 | epot = -130.565759755778 | etot = -99.5333251179431 +752000 ekin = 17.7210871961908 | erot = 13.2189598604734 | epot = -131.250107148602 | etot = -100.310060091938 +753000 ekin = 18.6045637166674 | erot = 12.3786799107882 | epot = -132.230628292626 | etot = -101.24738466517 +754000 ekin = 18.5359048037749 | erot = 13.4243859321944 | epot = -133.339419375854 | etot = -101.379128639884 +755000 ekin = 18.9630806091571 | erot = 12.5884391627457 | epot = -134.353323108397 | etot = -102.801803336494 +756000 ekin = 19.1389525652221 | erot = 13.6257967260262 | epot = -135.183874892501 | etot = -102.419125601253 +757000 ekin = 19.2074021502121 | erot = 14.6033526373093 | epot = -135.874252378344 | etot = -102.063497590823 +758000 ekin = 19.1121796439063 | erot = 14.9565159725825 | epot = -136.206305523299 | etot = -102.13760990681 +759000 ekin = 19.1423318788173 | erot = 18.5890624901826 | epot = -136.048218209446 | etot = -98.3168238404462 +760000 ekin = 19.5311507779804 | erot = 16.9319255613276 | epot = -135.196917226891 | etot = -98.7338408875827 +761000 ekin = 18.6147988920608 | erot = 15.6150997729969 | epot = -133.761721489726 | etot = -99.5318228246688 +762000 ekin = 17.8898312713857 | erot = 14.3919784323134 | epot = -132.063295505182 | etot = -99.7814858014828 +763000 ekin = 16.6014084140999 | erot = 13.8632351276383 | epot = -130.323724537176 | etot = -99.8590809954376 +764000 ekin = 15.6584053040862 | erot = 12.9328227142933 | epot = -128.610819336276 | etot = -100.019591317897 +765000 ekin = 14.9788909650146 | erot = 12.5622335735393 | epot = -127.241908830151 | etot = -99.7007842915971 +766000 ekin = 14.5477167314164 | erot = 13.7746272613197 | epot = -126.118360786895 | etot = -97.7960167941586 +767000 ekin = 13.785151386018 | erot = 13.0054724982038 | epot = -124.957942870215 | etot = -98.1673189859932 +768000 ekin = 12.7299307163282 | erot = 14.3330120672192 | epot = -124.073635373819 | etot = -97.0106925902719 +769000 ekin = 12.5663714093458 | erot = 15.7541397725442 | epot = -124.280056400595 | etot = -95.9595452187048 +770000 ekin = 12.6586268245375 | erot = 15.8205064764627 | epot = -124.797338115948 | etot = -96.3182048149479 +771000 ekin = 12.7420905608413 | erot = 15.5161183558408 | epot = -125.41812612012 | etot = -97.1599172034378 +772000 ekin = 13.3752757505982 | erot = 16.3556575181108 | epot = -126.376667550792 | etot = -96.6457342820827 +773000 ekin = 13.9072386557489 | erot = 15.8251712655802 | epot = -127.434400026241 | etot = -97.7019901049119 +774000 ekin = 14.8039326477388 | erot = 16.8286892916392 | epot = -128.483851139656 | etot = -96.8512292002783 +775000 ekin = 15.178405990197 | erot = 17.1855437769234 | epot = -129.533536322552 | etot = -97.1695865554315 +776000 ekin = 16.0355953059781 | erot = 16.2149945035646 | epot = -130.461588087407 | etot = -98.2109982778643 +777000 ekin = 16.5740725735003 | erot = 16.2769620755091 | epot = -131.129471274419 | etot = -98.2784366254093 +778000 ekin = 16.5914878474125 | erot = 16.8822871437972 | epot = -131.582835524617 | etot = -98.1090605334069 +779000 ekin = 16.9585306199765 | erot = 18.1118600069992 | epot = -131.783488421451 | etot = -96.7130977944757 +780000 ekin = 17.1625761703625 | erot = 19.3597953749589 | epot = -131.441337383659 | etot = -94.9189658383374 +781000 ekin = 16.607008799517 | erot = 19.1734052522574 | epot = -130.498972879629 | etot = -94.7185588278549 +782000 ekin = 16.0188029390379 | erot = 18.8814179977964 | epot = -128.92093625018 | etot = -94.0207153133457 +783000 ekin = 16.6590593762785 | erot = 17.6330426248957 | epot = -126.777693594422 | etot = -92.4855915932477 +784000 ekin = 17.1256221009035 | erot = 15.9712513941176 | epot = -125.249818046922 | etot = -92.1529445519011 +785000 ekin = 16.7644697237449 | erot = 14.683021546627 | epot = -124.503071625115 | etot = -93.0555803547427 +786000 ekin = 15.9272514347156 | erot = 13.6983194283386 | epot = -123.974122665387 | etot = -94.3485518023324 +787000 ekin = 15.2518811278669 | erot = 14.4286972189706 | epot = -123.380053055365 | etot = -93.6994747085278 +788000 ekin = 14.7800201067714 | erot = 14.8966905407477 | epot = -123.042883666771 | etot = -93.3661730192519 +789000 ekin = 13.9587924065153 | erot = 15.2858717369538 | epot = -123.076065921558 | etot = -93.8314017780887 +790000 ekin = 13.4997511848366 | erot = 14.9015971901407 | epot = -123.274424885105 | etot = -94.8730765101274 +791000 ekin = 13.1836021896654 | erot = 13.7340704634319 | epot = -123.613115013462 | etot = -96.6954423603651 +792000 ekin = 12.5551146629631 | erot = 14.2671534546052 | epot = -124.072772255755 | etot = -97.2505041381865 +793000 ekin = 12.4465743500408 | erot = 13.941846232668 | epot = -124.610645974427 | etot = -98.222225391718 +794000 ekin = 12.3516116802548 | erot = 13.0393126935391 | epot = -125.229879982672 | etot = -99.8389556088777 +795000 ekin = 12.1834181847055 | erot = 11.5146899143675 | epot = -125.915233228096 | etot = -102.217125129023 +796000 ekin = 12.2469931551647 | erot = 12.1050169300559 | epot = -126.709012662144 | etot = -102.357002576923 +797000 ekin = 12.0691786690398 | erot = 12.2260306613053 | epot = -127.472934929817 | etot = -103.177725599472 +798000 ekin = 12.546533710265 | erot = 11.4457889364443 | epot = -128.179008612303 | etot = -104.186685965594 +799000 ekin = 12.8791491099679 | erot = 10.060246353311 | epot = -128.639424952832 | etot = -105.700029489553 +800000 ekin = 13.2109066844622 | erot = 10.7000400173374 | epot = -128.819221531374 | etot = -104.908274829574 +801000 ekin = 13.2793064836633 | erot = 10.3859354697956 | epot = -129.046956014284 | etot = -105.381714060825 +802000 ekin = 14.5291962548604 | erot = 11.0806161640772 | epot = -129.189781403971 | etot = -103.579968985034 +803000 ekin = 14.9582823531098 | erot = 9.46888824567808 | epot = -129.484049661632 | etot = -105.056879062844 +804000 ekin = 15.1985526581724 | erot = 10.6605068656839 | epot = -130.062154301077 | etot = -104.203094777221 +805000 ekin = 16.7115156945225 | erot = 13.346383471139 | epot = -131.001035992376 | etot = -100.943136826715 +806000 ekin = 17.935509195607 | erot = 15.3128910018764 | epot = -132.157347563542 | etot = -98.9089473660586 +807000 ekin = 18.3821058880095 | erot = 16.14694932317 | epot = -133.465954330989 | etot = -98.9368991198099 +808000 ekin = 18.4586740171017 | erot = 17.4186582435822 | epot = -134.756056842451 | etot = -98.8787245817669 +809000 ekin = 18.7143084542808 | erot = 16.4886282039559 | epot = -135.894878253586 | etot = -100.691941595349 +810000 ekin = 19.0717768833682 | erot = 18.2428020006286 | epot = -136.687610350024 | etot = -99.3730314660267 +811000 ekin = 19.3496015982741 | erot = 16.4166081200059 | epot = -137.087270702521 | etot = -101.321060984241 +812000 ekin = 18.8132921241844 | erot = 15.9355446496578 | epot = -137.109850002122 | etot = -102.361013228279 +813000 ekin = 17.5780403458912 | erot = 16.589165974413 | epot = -136.832999774061 | etot = -102.665793453757 +814000 ekin = 16.9449349535852 | erot = 17.5355957376612 | epot = -136.448934903829 | etot = -101.968404212583 +815000 ekin = 16.4703461010998 | erot = 19.1081842556833 | epot = -136.023652788487 | etot = -100.445122431704 +816000 ekin = 15.4664613390496 | erot = 17.6089822900762 | epot = -135.500704387562 | etot = -102.425260758436 +817000 ekin = 14.8681799821529 | erot = 15.3789825951142 | epot = -135.067114620736 | etot = -104.819952043469 +818000 ekin = 14.05269006138 | erot = 15.7402575489113 | epot = -134.625228894631 | etot = -104.83228128434 +819000 ekin = 13.183800831223 | erot = 13.2388271719912 | epot = -134.209702435244 | etot = -107.78707443203 +820000 ekin = 12.7761038226944 | erot = 13.3080976281738 | epot = -133.968394808085 | etot = -107.884193357216 +821000 ekin = 12.0253186296979 | erot = 13.6405698743307 | epot = -133.760065335415 | etot = -108.094176831387 +822000 ekin = 11.6630918105698 | erot = 12.6998301503219 | epot = -133.53195707022 | etot = -109.169035109328 +823000 ekin = 11.1167413317975 | erot = 14.6011325366125 | epot = -133.461022910971 | etot = -107.743149042562 +824000 ekin = 10.4746391502229 | erot = 12.4758719121113 | epot = -133.511978718426 | etot = -110.561467656092 +825000 ekin = 10.2356976729896 | erot = 12.2904218215826 | epot = -133.700356379562 | etot = -111.17423688499 +826000 ekin = 9.83096239396682 | erot = 11.3745267667888 | epot = -134.123382625473 | etot = -112.917893464718 +827000 ekin = 9.64229733033127 | erot = 12.6419283491478 | epot = -134.603992066152 | etot = -112.319766386673 +828000 ekin = 8.97025933237731 | erot = 11.6048742407818 | epot = -135.011510030303 | etot = -114.436376457144 +829000 ekin = 9.10808626487462 | erot = 13.3671751049059 | epot = -135.176544462071 | etot = -112.701283092291 +830000 ekin = 9.38415183018099 | erot = 13.9027284879972 | epot = -135.380837696259 | etot = -112.093957378081 +831000 ekin = 9.89782748978174 | erot = 14.6473467563042 | epot = -135.550784581084 | etot = -111.005610334998 +832000 ekin = 9.61617429521492 | erot = 14.1142221016976 | epot = -135.565476488835 | etot = -111.835080091923 +833000 ekin = 9.37805099397741 | erot = 14.5448882534449 | epot = -135.557208351876 | etot = -111.634269104454 +834000 ekin = 9.60363615354897 | erot = 13.5658256076977 | epot = -135.503370790537 | etot = -112.33390902929 +835000 ekin = 10.1994042034093 | erot = 13.4310767815474 | epot = -135.486182184481 | etot = -111.855701199524 +836000 ekin = 9.90258198197248 | erot = 14.0997630061159 | epot = -135.415036673347 | etot = -111.412691685258 +837000 ekin = 9.23061363929233 | erot = 13.1013581784861 | epot = -135.377162328567 | etot = -113.045190510789 +838000 ekin = 9.22678257596562 | erot = 11.7950777786698 | epot = -135.309708937396 | etot = -114.287848582761 +839000 ekin = 9.31364044689879 | erot = 9.19117521815819 | epot = -135.224645715934 | etot = -116.719830050877 +840000 ekin = 9.95651666063242 | erot = 10.2562033846855 | epot = -135.050789715828 | etot = -114.83806967051 +841000 ekin = 10.1329136337983 | erot = 11.1215377358375 | epot = -134.844846156174 | etot = -113.590394786538 +842000 ekin = 9.81306935601066 | erot = 11.8450714037862 | epot = -134.621170352062 | etot = -112.963029592265 +843000 ekin = 9.6014172601031 | erot = 11.5647290918967 | epot = -134.324999225728 | etot = -113.158852873729 +844000 ekin = 9.87980157515639 | erot = 12.3554353870616 | epot = -134.065834194652 | etot = -111.830597232434 +845000 ekin = 9.93780379927978 | erot = 12.0090921548411 | epot = -133.814970563149 | etot = -111.868074609028 +846000 ekin = 10.4775554235282 | erot = 12.1654574191588 | epot = -133.472543158636 | etot = -110.829530315949 +847000 ekin = 10.0026611797418 | erot = 11.6213808792176 | epot = -133.066600825389 | etot = -111.44255876643 +848000 ekin = 10.5520984068296 | erot = 11.6099997320351 | epot = -132.780981683409 | etot = -110.618883544544 +849000 ekin = 10.7448279920532 | erot = 11.4890837546211 | epot = -132.676110820266 | etot = -110.442199073591 +850000 ekin = 10.8113038660881 | erot = 10.9488089735479 | epot = -132.895254583106 | etot = -111.13514174347 +851000 ekin = 11.2511239289073 | erot = 11.8929283018388 | epot = -133.389075417486 | etot = -110.24502318674 +852000 ekin = 11.044204555781 | erot = 12.4402386301468 | epot = -134.143640073191 | etot = -110.659196887264 +853000 ekin = 11.7246156001573 | erot = 14.7235683156687 | epot = -135.052215505121 | etot = -108.604031589295 +854000 ekin = 11.8684738498269 | erot = 16.8582257926897 | epot = -136.115564410014 | etot = -107.388864767497 +855000 ekin = 12.0538531934163 | erot = 16.4968100795581 | epot = -137.007305545871 | etot = -108.456642272897 +856000 ekin = 11.8401943131307 | erot = 17.2853860946902 | epot = -137.587232095186 | etot = -108.461651687365 +857000 ekin = 11.599621890787 | erot = 16.4784196407965 | epot = -137.876240736872 | etot = -109.798199205288 +858000 ekin = 10.5710249607862 | erot = 17.774578899555 | epot = -137.72393299091 | etot = -109.378329130569 +859000 ekin = 10.4697302561029 | erot = 17.597107441915 | epot = -137.270423002965 | etot = -109.203585304947 +860000 ekin = 10.1406561107331 | erot = 15.3180480162168 | epot = -136.644343040593 | etot = -111.185638913643 +861000 ekin = 9.65715456935708 | erot = 15.5614532259773 | epot = -135.848542830414 | etot = -110.62993503508 +862000 ekin = 9.85528367938723 | erot = 15.4449729727622 | epot = -134.939823071984 | etot = -109.639566419835 +863000 ekin = 9.69076776402144 | erot = 13.8617702176826 | epot = -134.057449790282 | etot = -110.504911808578 +864000 ekin = 9.83691178944935 | erot = 14.4145092716249 | epot = -133.22233410367 | etot = -108.970913042596 +865000 ekin = 9.70884152940973 | erot = 14.4808352209294 | epot = -132.563697713287 | etot = -108.374020962948 +866000 ekin = 9.11283566820104 | erot = 14.5204631481052 | epot = -131.937901154687 | etot = -108.304602338381 +867000 ekin = 9.2135658001457 | erot = 15.2722616926324 | epot = -131.396165375322 | etot = -106.910337882544 +868000 ekin = 9.07317508153068 | erot = 15.2281990898813 | epot = -131.118523212643 | etot = -106.817149041231 +869000 ekin = 9.56719467261706 | erot = 12.8413524494189 | epot = -131.01323487078 | etot = -108.604687748744 +870000 ekin = 9.72249968111539 | erot = 13.7134538695638 | epot = -131.218120667046 | etot = -107.782167116366 +871000 ekin = 9.85996645893833 | erot = 13.6635792026521 | epot = -131.558103225477 | etot = -108.034557563886 +872000 ekin = 10.4752428180374 | erot = 11.8752328723624 | epot = -131.888428620607 | etot = -109.537952930207 +873000 ekin = 10.8938008841087 | erot = 12.8115939555363 | epot = -132.291734739806 | etot = -108.58633990016 +874000 ekin = 10.8667098405276 | erot = 12.7998561629061 | epot = -132.641951772155 | etot = -108.975385768721 +875000 ekin = 11.5409462432229 | erot = 12.4790882752089 | epot = -132.897239389184 | etot = -108.877204870753 +876000 ekin = 12.2883954932043 | erot = 10.1693017030717 | epot = -133.13826440665 | etot = -110.680567210374 +877000 ekin = 11.9868365460025 | erot = 11.1973354913962 | epot = -133.277164876379 | etot = -110.092992838981 +878000 ekin = 11.7960623014163 | erot = 11.5665973071625 | epot = -133.204556406453 | etot = -109.841896797874 +879000 ekin = 11.3794101440003 | erot = 12.3887904161458 | epot = -133.070672059809 | etot = -109.302471499663 +880000 ekin = 10.7473007273139 | erot = 12.155950661048 | epot = -132.937567335563 | etot = -110.034315947201 +881000 ekin = 11.0382243859572 | erot = 11.3700738104817 | epot = -132.69132443217 | etot = -110.283026235731 +882000 ekin = 11.0268715692644 | erot = 11.2476396846495 | epot = -132.362248590805 | etot = -110.087737336891 +883000 ekin = 11.0960831022765 | erot = 12.1675015631156 | epot = -132.006051221569 | etot = -108.742466556177 +884000 ekin = 10.4356706372254 | erot = 14.3790792419536 | epot = -131.703683205292 | etot = -106.888933326113 +885000 ekin = 10.1809074114291 | erot = 12.6512885344041 | epot = -131.510977940224 | etot = -108.678781994391 +886000 ekin = 9.88536804636765 | erot = 14.3207405049851 | epot = -131.378147411038 | etot = -107.172038859686 +887000 ekin = 9.62079843372949 | erot = 15.0371337320698 | epot = -131.400485267651 | etot = -106.742553101851 +888000 ekin = 9.73389413938928 | erot = 15.1710263384175 | epot = -131.650272106319 | etot = -106.745351628512 +889000 ekin = 9.34497189726216 | erot = 17.4864380141716 | epot = -132.135997200666 | etot = -105.304587289232 +890000 ekin = 9.50892312765913 | erot = 17.8223441845159 | epot = -132.732936870751 | etot = -105.401669558576 +891000 ekin = 9.34170617038541 | erot = 20.6177451138689 | epot = -133.434405161174 | etot = -103.47495387692 +892000 ekin = 9.22652718687059 | erot = 22.2205451959243 | epot = -134.045766158437 | etot = -102.598693775642 +893000 ekin = 9.51353526251288 | erot = 21.3492467917455 | epot = -134.582423327744 | etot = -103.719641273486 +894000 ekin = 9.68540627216124 | erot = 20.7203124322274 | epot = -134.963692741512 | etot = -104.557974037123 +895000 ekin = 9.95671082160135 | erot = 20.8661564008034 | epot = -135.108391715319 | etot = -104.285524492914 +896000 ekin = 9.25648303222798 | erot = 18.4512526441791 | epot = -135.123937491507 | etot = -107.4162018151 +897000 ekin = 9.53459318473638 | erot = 19.0120970545174 | epot = -134.990076473698 | etot = -106.443386234444 +898000 ekin = 9.77485480011757 | erot = 21.0086049051177 | epot = -134.565691552272 | etot = -103.782231847037 +899000 ekin = 10.4975912485659 | erot = 21.3211384106303 | epot = -134.121541482168 | etot = -102.302811822972 +900000 ekin = 10.7040034570073 | erot = 20.7049887334994 | epot = -133.718651895895 | etot = -102.309659705389 +901000 ekin = 11.3149377516008 | erot = 18.3638364663083 | epot = -133.36706652203 | etot = -103.688292304121 +902000 ekin = 11.0832893000046 | erot = 21.0463442003965 | epot = -133.101677545994 | etot = -100.972044045593 +903000 ekin = 10.8652645352773 | erot = 17.5135253954939 | epot = -132.746316141513 | etot = -104.367526210742 +904000 ekin = 10.9199231545732 | erot = 16.5086841323364 | epot = -132.400898639401 | etot = -104.972291352492 +905000 ekin = 11.8265529183729 | erot = 14.2338803732188 | epot = -132.222926764547 | etot = -106.162493472955 +906000 ekin = 12.1112443730427 | erot = 13.9046851351739 | epot = -132.108887856991 | etot = -106.092958348775 +907000 ekin = 12.7249921890105 | erot = 14.8976247467494 | epot = -131.902848545294 | etot = -104.280231609534 +908000 ekin = 13.6491269150615 | erot = 13.1132074135062 | epot = -131.679328194016 | etot = -104.916993865448 +909000 ekin = 13.4654192893617 | erot = 12.4026216006941 | epot = -131.510323746492 | etot = -105.642282856436 +910000 ekin = 13.3669089746771 | erot = 12.2515043108096 | epot = -131.279564850064 | etot = -105.661151564577 +911000 ekin = 13.1803758942232 | erot = 12.3776233805492 | epot = -130.939217067511 | etot = -105.381217792738 +912000 ekin = 13.4936182562076 | erot = 13.0646784895681 | epot = -130.523318371126 | etot = -103.965021625351 +913000 ekin = 13.4654133940855 | erot = 12.7992887229988 | epot = -130.057711790665 | etot = -103.793009673581 +914000 ekin = 13.2424883715306 | erot = 12.5762407989739 | epot = -129.735396069255 | etot = -103.916666898751 +915000 ekin = 13.7568260961906 | erot = 11.979358786625 | epot = -129.408246543188 | etot = -103.672061660372 +916000 ekin = 13.8329970070235 | erot = 13.4868801631182 | epot = -129.017837864616 | etot = -101.697960694474 +917000 ekin = 13.6739342498415 | erot = 14.0172019245937 | epot = -128.74257584105 | etot = -101.051439666615 +918000 ekin = 13.245471595107 | erot = 15.951967354764 | epot = -128.617123842226 | etot = -99.4196848923551 +919000 ekin = 12.9797138485786 | erot = 14.9345708711274 | epot = -128.733889181863 | etot = -100.819604462157 +920000 ekin = 12.2436001260489 | erot = 13.6267663169795 | epot = -128.905668726167 | etot = -103.035302283138 +921000 ekin = 11.6805154863491 | erot = 14.6040007578678 | epot = -129.025116647105 | etot = -102.740600402888 +922000 ekin = 11.2509613017982 | erot = 13.1615261905601 | epot = -129.013398954601 | etot = -104.600911462243 +923000 ekin = 11.0530387912639 | erot = 14.8051452828429 | epot = -128.882878859975 | etot = -103.024694785868 +924000 ekin = 10.864428957365 | erot = 14.5487695471967 | epot = -128.635895835237 | etot = -103.222697330675 +925000 ekin = 10.4368013074651 | erot = 15.9506322379272 | epot = -128.538691204592 | etot = -102.1512576592 +926000 ekin = 10.8708234501058 | erot = 14.499435338498 | epot = -128.530880030449 | etot = -103.160621241845 +927000 ekin = 10.1756205898105 | erot = 14.9151755779541 | epot = -128.657945645067 | etot = -103.567149477302 +928000 ekin = 9.79032376464694 | erot = 15.1711554438299 | epot = -128.994657707943 | etot = -104.033178499466 +929000 ekin = 10.0135841647818 | erot = 13.5327974045767 | epot = -129.564299260408 | etot = -106.01791769105 +930000 ekin = 10.7232337588077 | erot = 14.4150772232789 | epot = -130.372253794754 | etot = -105.233942812668 +931000 ekin = 10.957250201845 | erot = 15.0298851642653 | epot = -131.309548641823 | etot = -105.322413275712 +932000 ekin = 11.3959980921443 | erot = 14.9867277427775 | epot = -132.358040832085 | etot = -105.975314997164 +933000 ekin = 12.4008984499258 | erot = 15.1859215644479 | epot = -133.399347144136 | etot = -105.812527129763 +934000 ekin = 12.8178650688633 | erot = 14.1063647076232 | epot = -134.260016847604 | etot = -107.335787071118 +935000 ekin = 13.4125148241317 | erot = 15.5991487655469 | epot = -135.013664838076 | etot = -106.002001248398 +936000 ekin = 13.5923426534851 | erot = 17.2538639887924 | epot = -135.505358908873 | etot = -104.659152266595 +937000 ekin = 13.4400246720306 | erot = 16.0596443449443 | epot = -135.603355890124 | etot = -106.103686873149 +938000 ekin = 13.6103529372685 | erot = 15.1920952210033 | epot = -135.267026708504 | etot = -106.464578550232 +939000 ekin = 13.2221334283198 | erot = 14.3711020679947 | epot = -134.526020035158 | etot = -106.932784538844 +940000 ekin = 13.0406740143487 | erot = 13.3893112135224 | epot = -133.398922419693 | etot = -106.968937191822 +941000 ekin = 11.7807611095563 | erot = 12.6169081908774 | epot = -132.064733106846 | etot = -107.667063806413 +942000 ekin = 10.8560631703933 | erot = 12.1028950338682 | epot = -130.673314662297 | etot = -107.714356458035 +943000 ekin = 10.5643065816831 | erot = 11.8423377277436 | epot = -129.594814920542 | etot = -107.188170611116 +944000 ekin = 10.370989663475 | erot = 12.0833746672059 | epot = -128.740658913622 | etot = -106.286294582941 +945000 ekin = 10.2962804558076 | erot = 13.1799266129607 | epot = -128.223752772124 | etot = -104.747545703355 +946000 ekin = 11.3534838321474 | erot = 12.7383974360111 | epot = -128.032202727824 | etot = -103.940321459666 +947000 ekin = 12.071576442379 | erot = 13.711541060477 | epot = -128.004967672372 | etot = -102.221850169516 +948000 ekin = 12.1245321275793 | erot = 12.6107396971468 | epot = -128.117296095249 | etot = -103.382024270523 +949000 ekin = 12.90805889959 | erot = 11.8866900148027 | epot = -128.337539014419 | etot = -103.542790100027 +950000 ekin = 13.3527995691362 | erot = 12.6583339419699 | epot = -128.832022322223 | etot = -102.820888811117 +951000 ekin = 14.0353166034226 | erot = 12.4887352237453 | epot = -129.414227058798 | etot = -102.89017523163 +952000 ekin = 14.4539614182342 | erot = 15.5615058449647 | epot = -129.957345323999 | etot = -99.9418780608004 +953000 ekin = 15.3508256645353 | erot = 15.6454407354306 | epot = -130.579053532496 | etot = -99.5827871325296 +954000 ekin = 15.9073052013717 | erot = 14.8907336374863 | epot = -130.944475184772 | etot = -100.146436345914 +955000 ekin = 17.0707787056887 | erot = 16.1503176017207 | epot = -131.120438402122 | etot = -97.8993420947125 +956000 ekin = 18.4222164929532 | erot = 15.6543247459001 | epot = -131.085064350135 | etot = -97.0085231112819 +957000 ekin = 18.2181636890142 | erot = 16.8789809387867 | epot = -130.704563934414 | etot = -95.6074193066135 +958000 ekin = 18.7457849087942 | erot = 15.2649074372207 | epot = -129.893126844032 | etot = -95.882434498017 +959000 ekin = 18.8948326127131 | erot = 14.8187025948101 | epot = -128.827607813188 | etot = -95.1140726056646 +960000 ekin = 17.9232164812531 | erot = 14.5006592659995 | epot = -127.512494075793 | etot = -95.0886183285401 +961000 ekin = 17.5283007778538 | erot = 13.6318013254001 | epot = -125.965759972438 | etot = -94.8056578691841 +962000 ekin = 17.1087856720778 | erot = 13.5209597244085 | epot = -124.308831476352 | etot = -93.6790860798655 +963000 ekin = 16.2294672761422 | erot = 12.0982940138005 | epot = -122.756343433097 | etot = -94.4285821431539 +964000 ekin = 15.217906775052 | erot = 11.3466076337834 | epot = -121.35364013365 | etot = -94.7891257248148 +965000 ekin = 14.4571904869347 | erot = 11.1958015829203 | epot = -120.159287462331 | etot = -94.5062953924763 +966000 ekin = 13.713691048934 | erot = 12.2763392569664 | epot = -119.373509436091 | etot = -93.383479130191 +967000 ekin = 13.0525275313628 | erot = 13.3325378981858 | epot = -118.754627961849 | etot = -92.3695625323 +968000 ekin = 12.6258253330282 | erot = 13.6667960669937 | epot = -118.263761246798 | etot = -91.9711398467763 +969000 ekin = 12.093963793091 | erot = 12.6851784652315 | epot = -118.10172157237 | etot = -93.322579314047 +970000 ekin = 12.2814352863516 | erot = 13.1741722808913 | epot = -118.084891935487 | etot = -92.6292843682446 +971000 ekin = 12.336963793396 | erot = 14.287178261779 | epot = -118.240142548498 | etot = -91.6160004933226 +972000 ekin = 12.7123353326953 | erot = 15.0155999303371 | epot = -118.41298000455 | etot = -90.6850447415176 +973000 ekin = 13.0472009182221 | erot = 16.2295024444777 | epot = -118.471843214116 | etot = -89.1951398514163 +974000 ekin = 12.388354969002 | erot = 17.4722487948746 | epot = -118.364598615294 | etot = -88.5039948514174 +975000 ekin = 11.9685102758026 | erot = 15.3885917283584 | epot = -118.090409410582 | etot = -90.7333074064213 +976000 ekin = 11.3088073476216 | erot = 15.2854132762829 | epot = -117.800271375519 | etot = -91.2060507516144 +977000 ekin = 10.8710842145684 | erot = 15.2909542063552 | epot = -117.349796621949 | etot = -91.1877582010249 +978000 ekin = 10.817860138762 | erot = 13.2276696679694 | epot = -117.117297916081 | etot = -93.0717681093499 +979000 ekin = 11.0709902353881 | erot = 12.5293846344496 | epot = -117.175595959156 | etot = -93.5752210893179 +980000 ekin = 11.2965161569289 | erot = 11.1601040800375 | epot = -117.277906119498 | etot = -94.8212858825316 +981000 ekin = 11.6690570838973 | erot = 10.7736458692936 | epot = -117.768958129291 | etot = -95.3262551760997 +982000 ekin = 12.1575161392224 | erot = 11.9678903157896 | epot = -118.550912187072 | etot = -94.4255057320603 +983000 ekin = 12.4067474872099 | erot = 12.7193186844112 | epot = -119.304867426008 | etot = -94.1788012543873 +984000 ekin = 13.5940880425583 | erot = 13.7165337446016 | epot = -120.273805342163 | etot = -92.9631835550026 +985000 ekin = 13.8874336321484 | erot = 14.1076224004122 | epot = -121.273851753427 | etot = -93.2787957208661 +986000 ekin = 14.1136768141539 | erot = 14.3150637930082 | epot = -122.271363839249 | etot = -93.8426232320867 +987000 ekin = 14.5776610706687 | erot = 15.5141413343671 | epot = -123.255640154049 | etot = -93.1638377490135 +988000 ekin = 14.821884995834 | erot = 15.312967168187 | epot = -124.232918811331 | etot = -94.0980666473104 +989000 ekin = 15.646855689107 | erot = 16.5736195699528 | epot = -125.090514341493 | etot = -92.8700390824336 +990000 ekin = 16.1676158963034 | erot = 18.2046608708844 | epot = -125.736029858856 | etot = -91.3637530916681 +991000 ekin = 16.9467094059315 | erot = 20.3489064269837 | epot = -126.034194682764 | etot = -88.7385788498484 +992000 ekin = 17.1946688955272 | erot = 20.6446832139068 | epot = -126.023723568376 | etot = -88.1843714589421 +993000 ekin = 17.0492861030736 | erot = 20.2357766473302 | epot = -125.775974072184 | etot = -88.4909113217802 +994000 ekin = 17.2852712785184 | erot = 21.9253125145711 | epot = -125.462594884831 | etot = -86.2520110917411 +995000 ekin = 16.9781200706309 | erot = 23.024520231669 | epot = -125.08695964599 | etot = -85.0843193436903 +996000 ekin = 17.1233597247117 | erot = 20.1219478311412 | epot = -124.661238194914 | etot = -87.415930639061 +997000 ekin = 16.9435496098567 | erot = 19.2980117125048 | epot = -124.068366062786 | etot = -87.826804740424 +998000 ekin = 17.0875482949223 | erot = 19.7008126514126 | epot = -123.301709192639 | etot = -86.5133482463046 +999000 ekin = 17.3864595030106 | erot = 19.031153747846 | epot = -122.410040365131 | etot = -85.9924271142742 +1000000 ekin = 17.4266501863313 | erot = 15.93443523795 | epot = -121.571786609929 | etot = -88.2107011856477 + 1000000 389.752 -124.64554 3.0737557 -104.14514 0.13705163 39304000 +Loop time of 40.2662 on 1 procs for 1000000 steps with 16 atoms + +Performance: 36.606 ns/day, 0.656 hours/ns, 24834.718 timesteps/s, 397.355 katom-step/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 | 33.133 | 33.133 | 33.133 | 0.0 | 82.29 +Bond | 1.0208 | 1.0208 | 1.0208 | 0.0 | 2.54 +Neigh | 0.014956 | 0.014956 | 0.014956 | 0.0 | 0.04 +Comm | 0.45341 | 0.45341 | 0.45341 | 0.0 | 1.13 +Output | 0.19799 | 0.19799 | 0.19799 | 0.0 | 0.49 +Modify | 4.9747 | 4.9747 | 4.9747 | 0.0 | 12.35 +Other | | 0.4711 | | | 1.17 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:40 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.4 new file mode 100644 index 0000000000..3233f455ba --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.4 @@ -0,0 +1,1188 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + 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 = 0.011 seconds + +set atom * mass 315.8376 +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 * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, 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 48.03269686950012 (../comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -125.483166681887 | etot = -92.6645914514142 +Per MPI rank memory allocation (min/avg/max) = 7.569 | 7.598 | 7.682 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -129.82524 4.3420686 -109.36284 0.039706925 39304000 +1000 ekin = 16.2120472606819 | erot = 18.1599496095378 | epot = -124.47446317797 | etot = -90.1024663077499 +2000 ekin = 16.569523519944 | erot = 14.9387890105384 | epot = -123.413037171619 | etot = -91.9047246411363 +3000 ekin = 16.4908981186509 | erot = 13.6022192081955 | epot = -122.618623142256 | etot = -92.5255058154098 +4000 ekin = 16.1079626485056 | erot = 13.5539684119038 | epot = -122.040001090416 | etot = -92.3780700300069 +5000 ekin = 15.7490458706807 | erot = 13.7529778402768 | epot = -121.760686807838 | etot = -92.2586630968809 +6000 ekin = 15.8428165570837 | erot = 14.2502773311176 | epot = -121.767450145962 | etot = -91.6743562577603 +7000 ekin = 15.9930293388895 | erot = 13.8930009158471 | epot = -122.067912874246 | etot = -92.1818826195096 +8000 ekin = 15.4451133848386 | erot = 12.249209392774 | epot = -122.594420596747 | etot = -94.9000978191339 +9000 ekin = 15.8183735214535 | erot = 12.6133069460231 | epot = -123.340212226912 | etot = -94.9085317594357 +10000 ekin = 16.535439472141 | erot = 15.2936296416421 | epot = -124.081517045064 | etot = -92.2524479312809 +11000 ekin = 15.9395821485727 | erot = 17.2008757458576 | epot = -124.746525377503 | etot = -91.6060674830729 +12000 ekin = 16.0567583424423 | erot = 15.8997870466905 | epot = -125.443598760626 | etot = -93.4870533714936 +13000 ekin = 16.5926769852673 | erot = 15.6504724986658 | epot = -126.226565885733 | etot = -93.9834164017998 +14000 ekin = 16.9649776823382 | erot = 14.5154924112931 | epot = -126.96779874908 | etot = -95.4873286554489 +15000 ekin = 17.2219022906044 | erot = 14.4222207314166 | epot = -127.675598676166 | etot = -96.0314756541453 +16000 ekin = 17.9281730599184 | erot = 15.6859352211796 | epot = -128.337601046979 | etot = -94.7234927658809 +17000 ekin = 18.4043998368515 | erot = 15.0909736720528 | epot = -128.832635802353 | etot = -95.3372622934491 +18000 ekin = 17.7394231189163 | erot = 15.1306161764218 | epot = -129.023891968365 | etot = -96.1538526730274 +19000 ekin = 17.1958950052057 | erot = 15.1680082581212 | epot = -128.898186954897 | etot = -96.5342836915701 +20000 ekin = 15.8516332333669 | erot = 16.7058914738762 | epot = -128.507784811667 | etot = -95.950260104424 +21000 ekin = 15.3509821386759 | erot = 16.3911313534803 | epot = -127.947905478546 | etot = -96.2057919863899 +22000 ekin = 15.1100010513728 | erot = 16.3348681764445 | epot = -127.221649361758 | etot = -95.776780133941 +23000 ekin = 14.3101532123339 | erot = 14.38065004198 | epot = -126.406723576818 | etot = -97.7159203225042 +24000 ekin = 14.0207984762248 | erot = 12.5239038407953 | epot = -125.590087936679 | etot = -99.0453856196591 +25000 ekin = 13.3656192606566 | erot = 13.0304610110196 | epot = -124.906913530424 | etot = -98.5108332587476 +26000 ekin = 12.8395028721761 | erot = 14.6487786191907 | epot = -124.40414059954 | etot = -96.9158591081734 +27000 ekin = 11.5343405898753 | erot = 13.9892144028629 | epot = -124.200412248635 | etot = -98.6768572558971 +28000 ekin = 10.5463186496732 | erot = 14.3895195737251 | epot = -124.136381678731 | etot = -99.2005434553325 +29000 ekin = 10.4413332151611 | erot = 13.1777197784759 | epot = -124.323320612244 | etot = -100.704267618607 +30000 ekin = 10.0863233068856 | erot = 14.5118674812463 | epot = -124.667168249704 | etot = -100.068977461572 +31000 ekin = 10.2842652760412 | erot = 13.8593404324917 | epot = -125.254827370216 | etot = -101.111221661683 +32000 ekin = 11.0369237762493 | erot = 14.1309061312588 | epot = -126.01859175301 | etot = -100.850761845502 +33000 ekin = 11.5007214031922 | erot = 15.2138037514642 | epot = -126.914330568133 | etot = -100.199805413476 +34000 ekin = 11.1182029321626 | erot = 16.1228716001976 | epot = -128.05001788579 | etot = -100.808943353429 +35000 ekin = 10.8779964621956 | erot = 17.1808476098023 | epot = -129.33602603389 | etot = -101.277181961892 +36000 ekin = 11.082269976749 | erot = 16.6476821828852 | epot = -130.561343979461 | etot = -102.831391819827 +37000 ekin = 11.4960912442145 | erot = 17.4508107490648 | epot = -131.749068125386 | etot = -102.802166132107 +38000 ekin = 11.540532301831 | erot = 17.3078054067146 | epot = -132.764750072109 | etot = -103.916412363563 +39000 ekin = 11.985585634338 | erot = 17.5545572023683 | epot = -133.413693734028 | etot = -103.873550897322 +40000 ekin = 11.7470487263253 | erot = 17.4817657014378 | epot = -133.649887617672 | etot = -104.421073189909 +41000 ekin = 12.2634865503825 | erot = 15.9871744208477 | epot = -133.426518105126 | etot = -105.175857133896 +42000 ekin = 12.4634607835446 | erot = 16.072423199732 | epot = -132.888182004717 | etot = -104.35229802144 +43000 ekin = 12.0280103186908 | erot = 17.0183381277729 | epot = -132.109289199579 | etot = -103.062940753116 +44000 ekin = 11.4533011936261 | erot = 16.3340923459992 | epot = -131.295267862326 | etot = -103.5078743227 +45000 ekin = 10.7999971045082 | erot = 13.9453977962157 | epot = -130.566579774554 | etot = -105.82118487383 +46000 ekin = 10.1573148188648 | erot = 14.2465323252113 | epot = -129.933743276335 | etot = -105.529896132259 +47000 ekin = 9.90460787337496 | erot = 14.4980301987449 | epot = -129.32572061471 | etot = -104.92308254259 +48000 ekin = 9.57482091658498 | erot = 13.9987597050574 | epot = -128.711079823658 | etot = -105.137499202016 +49000 ekin = 9.09869677847911 | erot = 11.9262331183526 | epot = -128.201132750429 | etot = -107.176202853598 +50000 ekin = 8.59869176900111 | erot = 12.7238230334899 | epot = -127.833681811867 | etot = -106.511167009376 +51000 ekin = 8.5560087809789 | erot = 13.2937103598389 | epot = -127.458455063941 | etot = -105.608735923124 +52000 ekin = 8.45898358416097 | erot = 13.9183872238093 | epot = -127.22295075507 | etot = -104.8455799471 +53000 ekin = 8.95038819360825 | erot = 15.2829158001115 | epot = -127.176760860616 | etot = -102.943456866896 +54000 ekin = 9.12636274601647 | erot = 16.0621861658105 | epot = -127.241822388736 | etot = -102.053273476909 +55000 ekin = 9.37067262891952 | erot = 13.5370426745154 | epot = -127.353337400326 | etot = -104.445622096891 +56000 ekin = 8.92864226769998 | erot = 13.8952867853169 | epot = -127.52558177761 | etot = -104.701652724593 +57000 ekin = 8.96111715728989 | erot = 13.0396084653198 | epot = -127.808773485405 | etot = -105.808047862795 +58000 ekin = 9.35290907712123 | erot = 12.207612454997 | epot = -128.122352298152 | etot = -106.561830766034 +59000 ekin = 9.80451483320095 | erot = 12.4719934378628 | epot = -128.460109139872 | etot = -106.183600868808 +60000 ekin = 9.63961327714338 | erot = 13.6847336250955 | epot = -128.801154119214 | etot = -105.476807216975 +61000 ekin = 9.88934744800937 | erot = 12.5700101459246 | epot = -129.112108659886 | etot = -106.652751065952 +62000 ekin = 10.2728522782004 | erot = 13.7351395476234 | epot = -129.420335839955 | etot = -105.412344014131 +63000 ekin = 10.065327094074 | erot = 14.5055694779404 | epot = -129.670935318905 | etot = -105.10003874689 +64000 ekin = 10.6077832590941 | erot = 14.5413589291215 | epot = -129.867436868682 | etot = -104.718294680467 +65000 ekin = 10.2070111202922 | erot = 12.2544685960014 | epot = -129.975030414929 | etot = -107.513550698635 +66000 ekin = 10.2705974523514 | erot = 11.2800758761698 | epot = -129.99766952337 | etot = -108.446996194848 +67000 ekin = 10.7977441576603 | erot = 11.7528672948382 | epot = -130.114021659652 | etot = -107.563410207154 +68000 ekin = 11.4530491820265 | erot = 12.1985287417039 | epot = -130.293536175385 | etot = -106.641958251655 +69000 ekin = 11.6726943706713 | erot = 11.9642905500376 | epot = -130.544044272992 | etot = -106.907059352283 +70000 ekin = 12.2017006547911 | erot = 11.903305051201 | epot = -130.797559448952 | etot = -106.69255374296 +71000 ekin = 12.5064639577622 | erot = 11.9877984919706 | epot = -131.038782646501 | etot = -106.544520196768 +72000 ekin = 12.9485830535661 | erot = 13.0020474543087 | epot = -131.254935899906 | etot = -105.304305392031 +73000 ekin = 12.8299582560721 | erot = 14.6117237971354 | epot = -131.393018046916 | etot = -103.951335993709 +74000 ekin = 12.8939000526903 | erot = 12.863379794407 | epot = -131.352988231491 | etot = -105.595708384394 +75000 ekin = 12.7834866734293 | erot = 11.8117510534404 | epot = -131.260283186287 | etot = -106.665045459417 +76000 ekin = 13.3960728764203 | erot = 11.3061825907132 | epot = -131.133000018296 | etot = -106.430744551163 +77000 ekin = 13.3506974256507 | erot = 10.6864897054065 | epot = -130.952178599563 | etot = -106.914991468506 +78000 ekin = 13.422616631272 | erot = 10.809288310476 | epot = -130.758449837676 | etot = -106.526544895928 +79000 ekin = 13.5522973868191 | erot = 10.2030460888822 | epot = -130.503000220167 | etot = -106.747656744465 +80000 ekin = 14.272930353697 | erot = 8.09068479901647 | epot = -130.335854340126 | etot = -107.972239187413 +81000 ekin = 14.7483373328775 | erot = 9.22788595009487 | epot = -130.292625422183 | etot = -106.316402139211 +82000 ekin = 14.7432002071379 | erot = 9.40559435823131 | epot = -130.460105684669 | etot = -106.3113111193 +83000 ekin = 14.8287148416254 | erot = 10.1996443017361 | epot = -130.683921749615 | etot = -105.655562606254 +84000 ekin = 14.5951355381267 | erot = 12.0076426338427 | epot = -130.967249728639 | etot = -104.364471556669 +85000 ekin = 14.2835684903196 | erot = 13.8561283096132 | epot = -131.272994170087 | etot = -103.133297370154 +86000 ekin = 14.8326007867755 | erot = 11.7433108614628 | epot = -131.598596847379 | etot = -105.022685199141 +87000 ekin = 15.377532027873 | erot = 13.4564864072052 | epot = -131.970461301035 | etot = -103.136442865957 +88000 ekin = 16.0704430530011 | erot = 12.7408979774288 | epot = -132.317209652762 | etot = -103.505868622332 +89000 ekin = 16.2384695416373 | erot = 12.6191474341066 | epot = -132.709278600647 | etot = -103.851661624903 +90000 ekin = 16.5589625740267 | erot = 13.7646041545352 | epot = -133.142837994896 | etot = -102.819271266334 +91000 ekin = 16.5798313044953 | erot = 12.2950789135552 | epot = -133.519810794057 | etot = -104.644900576007 +92000 ekin = 16.8149166982992 | erot = 13.5657763083527 | epot = -133.822370527519 | etot = -103.441677520867 +93000 ekin = 16.3468786274472 | erot = 16.2860240192009 | epot = -134.011144678878 | etot = -101.37824203223 +94000 ekin = 16.129418375386 | erot = 16.8197062829578 | epot = -133.975094228095 | etot = -101.025969569751 +95000 ekin = 15.5011453839587 | erot = 17.153924576623 | epot = -133.751136697246 | etot = -101.096066736664 +96000 ekin = 15.652864748389 | erot = 18.7447477546217 | epot = -133.316856446679 | etot = -98.9192439436683 +97000 ekin = 15.1104279096655 | erot = 16.6300340283484 | epot = -132.646862391269 | etot = -100.906400453255 +98000 ekin = 15.7145979364048 | erot = 16.4999837372548 | epot = -132.047118805611 | etot = -99.8325371319517 +99000 ekin = 15.8228787425697 | erot = 16.6038361390489 | epot = -131.431821451522 | etot = -99.0051065699033 +100000 ekin = 15.5866410695988 | erot = 13.1190119540921 | epot = -130.864326580534 | etot = -102.158673556844 +101000 ekin = 15.1760812578527 | erot = 14.1257247435813 | epot = -130.407298723861 | etot = -101.105492722427 +102000 ekin = 14.9747704074343 | erot = 15.55879466272 | epot = -130.093565418176 | etot = -99.5600003480214 +103000 ekin = 14.7283962421382 | erot = 14.7231563764552 | epot = -129.93130638542 | etot = -100.479753766827 +104000 ekin = 14.6842119984616 | erot = 14.8440501791524 | epot = -129.892111822322 | etot = -100.363849644708 +105000 ekin = 14.2242158829698 | erot = 15.6391466981361 | epot = -129.905346426968 | etot = -100.041983845863 +106000 ekin = 13.8024473592344 | erot = 16.4859046142194 | epot = -129.912957387822 | etot = -99.6246054143686 +107000 ekin = 14.0489890701029 | erot = 15.8530920706999 | epot = -129.796538854505 | etot = -99.8944577137018 +108000 ekin = 13.7038910056907 | erot = 15.9635579237138 | epot = -129.555843708098 | etot = -99.8883947786939 +109000 ekin = 13.8779017778047 | erot = 17.5117500859534 | epot = -129.19188012202 | etot = -97.8022282582618 +110000 ekin = 13.5575931419463 | erot = 16.9475088674233 | epot = -128.691334815466 | etot = -98.1862328060965 +111000 ekin = 12.9775620699513 | erot = 14.939714004598 | epot = -127.964290623475 | etot = -100.047014548925 +112000 ekin = 13.0251229242144 | erot = 15.2072508797571 | epot = -126.97429168144 | etot = -98.7419178774685 +113000 ekin = 12.9511649405078 | erot = 13.989248422947 | epot = -125.858806371225 | etot = -98.9183930077706 +114000 ekin = 12.6655947173484 | erot = 14.1639814323438 | epot = -124.757194166389 | etot = -97.9276180166963 +115000 ekin = 12.2870506907596 | erot = 15.4380115846647 | epot = -123.762265142761 | etot = -96.0372028673364 +116000 ekin = 11.9569980647881 | erot = 15.7199780890902 | epot = -122.984476564825 | etot = -95.3075004109468 +117000 ekin = 11.9419697244606 | erot = 15.31088294377 | epot = -122.390478165697 | etot = -95.1376254974661 +118000 ekin = 12.0271503107112 | erot = 14.7200107326366 | epot = -121.920888323926 | etot = -95.1737272805785 +119000 ekin = 11.8399838787179 | erot = 13.5169297141694 | epot = -121.79296629031 | etot = -96.4360526974225 +120000 ekin = 11.5952370535119 | erot = 13.9311166225038 | epot = -121.87490833569 | etot = -96.3485546596742 +121000 ekin = 12.6873846089302 | erot = 14.1262982709265 | epot = -122.214797270773 | etot = -95.4011143909168 +122000 ekin = 12.5508137987138 | erot = 14.8322404188171 | epot = -122.66356039555 | etot = -95.2805061780189 +123000 ekin = 12.9717558281494 | erot = 16.9441051423025 | epot = -123.218059619813 | etot = -93.3021986493609 +124000 ekin = 13.0941543238075 | erot = 16.7664444883521 | epot = -123.78136790574 | etot = -93.9207690935806 +125000 ekin = 13.3545923651314 | erot = 16.9681165575983 | epot = -124.226447493135 | etot = -93.9037385704057 +126000 ekin = 13.707558189241 | erot = 18.6525076646813 | epot = -124.389431605693 | etot = -92.0293657517703 +127000 ekin = 13.9848596504427 | erot = 17.6900678829788 | epot = -124.293801107362 | etot = -92.6188735739405 +128000 ekin = 14.1880153054711 | erot = 14.2986913212233 | epot = -123.895716239617 | etot = -95.4090096129227 +129000 ekin = 14.234396145267 | erot = 12.7929057082143 | epot = -123.45812641228 | etot = -96.4308245587985 +130000 ekin = 13.5490297830189 | erot = 12.3291422436536 | epot = -123.296381301787 | etot = -97.4182092751146 +131000 ekin = 13.625205801969 | erot = 11.5702974231324 | epot = -123.031383858288 | etot = -97.8358806331869 +132000 ekin = 13.5140871505802 | erot = 10.247163811581 | epot = -122.67647424975 | etot = -98.9152232875892 +133000 ekin = 13.6598880155314 | erot = 9.71281275821937 | epot = -122.46511358521 | etot = -99.0924128114592 +134000 ekin = 13.4307752775482 | erot = 10.0356307711687 | epot = -122.323515330483 | etot = -98.8571092817659 +135000 ekin = 12.7746194032244 | erot = 11.0989148526186 | epot = -122.247485302774 | etot = -98.373951046931 +136000 ekin = 12.6978264396143 | erot = 12.1866872670237 | epot = -122.334952758206 | etot = -97.4504390515682 +137000 ekin = 12.3859103295768 | erot = 10.9182734103843 | epot = -122.6462867818 | etot = -99.3421030418394 +138000 ekin = 12.8189864970097 | erot = 11.9822682899718 | epot = -123.216509840159 | etot = -98.4152550531773 +139000 ekin = 13.1473296340096 | erot = 11.606982629379 | epot = -123.964698056414 | etot = -99.2103857930249 +140000 ekin = 13.9352115952455 | erot = 11.6972955590282 | epot = -124.787751042248 | etot = -99.1552438879742 +141000 ekin = 13.3811194780965 | erot = 13.5865824418213 | epot = -125.585833002472 | etot = -98.618131082554 +142000 ekin = 13.0747467175761 | erot = 13.8713107006678 | epot = -126.319406883241 | etot = -99.3733494649974 +143000 ekin = 12.8272953552334 | erot = 14.2382018654909 | epot = -127.071116756404 | etot = -100.00561953568 +144000 ekin = 12.5334679344975 | erot = 14.327823680682 | epot = -127.797657962991 | etot = -100.936366347812 +145000 ekin = 12.2943940063578 | erot = 13.8915509298887 | epot = -128.529313665204 | etot = -102.343368728958 +146000 ekin = 12.8333200360282 | erot = 13.3977934786392 | epot = -129.049828840935 | etot = -102.818715326267 +147000 ekin = 12.7010559531677 | erot = 13.4121259867142 | epot = -129.520646652199 | etot = -103.407464712317 +148000 ekin = 12.7721670089962 | erot = 13.8565791398843 | epot = -130.116749890466 | etot = -103.488003741585 +149000 ekin = 12.6995854093145 | erot = 13.774115319827 | epot = -130.816929745791 | etot = -104.343229016649 +150000 ekin = 12.5910049048873 | erot = 13.5362581130226 | epot = -131.60533209365 | etot = -105.47806907574 +151000 ekin = 12.4308195325608 | erot = 15.131223262504 | epot = -132.258037592352 | etot = -104.695994797287 +152000 ekin = 12.2263570227432 | erot = 16.3567044291132 | epot = -132.779679077057 | etot = -104.1966176252 +153000 ekin = 11.9878029660899 | erot = 15.6767862263482 | epot = -133.177710574428 | etot = -105.51312138199 +154000 ekin = 12.0409493226744 | erot = 14.2476719151489 | epot = -133.549420303725 | etot = -107.260799065902 +155000 ekin = 12.2489628138608 | erot = 14.3648722436256 | epot = -133.789784491732 | etot = -107.175949434245 +156000 ekin = 12.5366959056766 | erot = 13.8065055190009 | epot = -133.518931221763 | etot = -107.175729797085 +157000 ekin = 13.1233683194156 | erot = 13.4715553874451 | epot = -133.321749867141 | etot = -106.72682616028 +158000 ekin = 12.9231372084689 | erot = 12.0286474507292 | epot = -133.418506326403 | etot = -108.466721667204 +159000 ekin = 13.1550032801976 | erot = 12.140848226174 | epot = -133.505005222597 | etot = -108.209153716226 +160000 ekin = 13.6223635027655 | erot = 12.3202375233747 | epot = -133.503234907302 | etot = -107.560633881162 +161000 ekin = 14.0356746314275 | erot = 12.6036824472307 | epot = -133.453141865727 | etot = -106.813784787069 +162000 ekin = 14.5709613441253 | erot = 12.2296759165728 | epot = -133.469813940545 | etot = -106.669176679847 +163000 ekin = 14.2143277130153 | erot = 13.0014485572518 | epot = -133.573164156585 | etot = -106.357387886318 +164000 ekin = 14.0907957992508 | erot = 13.35520362876 | epot = -133.726631699 | etot = -106.280632270989 +165000 ekin = 14.2128485759295 | erot = 13.5077316121454 | epot = -133.999841482384 | etot = -106.279261294309 +166000 ekin = 14.5186142370211 | erot = 16.3543877375713 | epot = -134.25901295015 | etot = -103.386010975557 +167000 ekin = 13.6918258854853 | erot = 16.8454036000666 | epot = -134.419746517248 | etot = -103.882517031696 +168000 ekin = 14.3098776648963 | erot = 14.1755870556485 | epot = -134.43516075271 | etot = -105.949696032165 +169000 ekin = 13.5304488054452 | erot = 14.8109727207072 | epot = -134.270272523649 | etot = -105.928850997496 +170000 ekin = 13.1993881452602 | erot = 16.2742248259377 | epot = -134.136295378236 | etot = -104.662682407038 +171000 ekin = 13.1662666846495 | erot = 17.3853590919123 | epot = -133.896393655866 | etot = -103.344767879304 +172000 ekin = 13.2344724361955 | erot = 16.2957455512213 | epot = -133.530908487908 | etot = -104.000690500491 +173000 ekin = 12.8404298355402 | erot = 15.4795620322766 | epot = -133.036810695805 | etot = -104.716818827988 +174000 ekin = 12.2170050683911 | erot = 17.0999748910801 | epot = -132.490479377943 | etot = -103.173499418472 +175000 ekin = 11.9828009648797 | erot = 17.133145149998 | epot = -132.167689069114 | etot = -103.051742954236 +176000 ekin = 11.26703485225 | erot = 15.851549107765 | epot = -131.994028988287 | etot = -104.875445028272 +177000 ekin = 10.9532619474729 | erot = 17.642067846262 | epot = -132.042511671925 | etot = -103.44718187819 +178000 ekin = 10.6509076271232 | erot = 19.4227764316798 | epot = -132.427928003959 | etot = -102.354243945156 +179000 ekin = 10.7208239698367 | erot = 18.6233655322233 | epot = -133.155790832988 | etot = -103.811601330928 +180000 ekin = 10.3612059999385 | erot = 20.354599815928 | epot = -134.071492664219 | etot = -103.355686848353 +181000 ekin = 10.9272878765522 | erot = 19.3855669963696 | epot = -134.948573396863 | etot = -104.635718523941 +182000 ekin = 11.0949981109546 | erot = 17.7029229528617 | epot = -135.761049961753 | etot = -106.963128897937 +183000 ekin = 11.9475302429042 | erot = 18.6786204586031 | epot = -136.458952174173 | etot = -105.832801472665 +184000 ekin = 11.9692123796945 | erot = 19.3376307966672 | epot = -137.111375615616 | etot = -105.804532439255 +185000 ekin = 12.0887739463894 | erot = 20.9744943691819 | epot = -137.712001992347 | etot = -104.648733676775 +186000 ekin = 13.202054762524 | erot = 21.7329212691712 | epot = -138.252569528231 | etot = -103.317593496536 +187000 ekin = 14.5309082020313 | erot = 23.0892571841143 | epot = -138.562960481472 | etot = -100.942795095327 +188000 ekin = 14.8209433490932 | erot = 23.75343305623 | epot = -138.799089973348 | etot = -100.224713568024 +189000 ekin = 14.8516226045177 | erot = 22.6496900698373 | epot = -138.813459124407 | etot = -101.312146450052 +190000 ekin = 14.8882648654863 | erot = 20.946385270515 | epot = -138.595991071599 | etot = -102.761340935598 +191000 ekin = 14.4852960600141 | erot = 24.3377616270744 | epot = -137.710510436494 | etot = -98.8874527494057 +192000 ekin = 13.9439508660166 | erot = 23.8205912161901 | epot = -137.15563857902 | etot = -99.3910964968136 +193000 ekin = 13.0416663184277 | erot = 22.3479664160949 | epot = -136.749821307025 | etot = -101.360188572502 +194000 ekin = 12.136786835284 | erot = 20.8747662588234 | epot = -136.044702401027 | etot = -103.03314930692 +195000 ekin = 11.7735893875982 | erot = 19.4986101359151 | epot = -135.123514021607 | etot = -103.851314498094 +196000 ekin = 11.8808319913166 | erot = 17.1680950089713 | epot = -134.106716307269 | etot = -105.057789306981 +197000 ekin = 11.7566768590109 | erot = 14.2024644636955 | epot = -133.123489522261 | etot = -107.164348199554 +198000 ekin = 12.1381550502849 | erot = 13.1478608909175 | epot = -132.078377039903 | etot = -106.792361098701 +199000 ekin = 11.9597697644039 | erot = 13.1448027989405 | epot = -131.146235462498 | etot = -106.041662899154 +200000 ekin = 11.8205052250281 | erot = 14.3431211060147 | epot = -130.284658028576 | etot = -104.121031697533 +201000 ekin = 11.8812457901842 | erot = 14.4190696276244 | epot = -129.633912600305 | etot = -103.333597182497 +202000 ekin = 11.1908338617358 | erot = 14.3880198236556 | epot = -129.01607097923 | etot = -103.437217293839 +203000 ekin = 10.6609899095304 | erot = 14.1109959691538 | epot = -128.442280854454 | etot = -103.67029497577 +204000 ekin = 10.0808080300169 | erot = 14.6140545850541 | epot = -128.095060341458 | etot = -103.400197726387 +205000 ekin = 9.85497388226942 | erot = 15.5585210838952 | epot = -127.927122466239 | etot = -102.513627500074 +206000 ekin = 9.44812789479607 | erot = 16.560521312865 | epot = -127.828616126451 | etot = -101.81996691879 +207000 ekin = 9.2705277605019 | erot = 17.5495451600282 | epot = -127.7733931411 | etot = -100.95332022057 +208000 ekin = 9.05667723692406 | erot = 19.1888521647023 | epot = -127.622114295288 | etot = -99.376584893662 +209000 ekin = 9.32667962585868 | erot = 16.4248042387723 | epot = -127.283274007125 | etot = -101.531790142494 +210000 ekin = 9.34011427208157 | erot = 15.3881595231412 | epot = -126.735487311966 | etot = -102.007213516743 +211000 ekin = 9.51343965667034 | erot = 17.6651633952544 | epot = -126.065186083942 | etot = -98.8865830320172 +212000 ekin = 9.26268095198313 | erot = 15.4307754928622 | epot = -125.390904828464 | etot = -100.697448383618 +213000 ekin = 9.90035137711205 | erot = 16.237888309174 | epot = -124.67685918373 | etot = -98.5386194974435 +214000 ekin = 10.0267139039829 | erot = 15.3739472519941 | epot = -124.070465973723 | etot = -98.6698048177462 +215000 ekin = 10.2479120626749 | erot = 15.168771739759 | epot = -123.5900918068 | etot = -98.1734080043657 +216000 ekin = 10.7089047788332 | erot = 14.6064571242228 | epot = -123.264768153567 | etot = -97.9494062505112 +217000 ekin = 11.2868202815268 | erot = 15.3661782864349 | epot = -123.199040854786 | etot = -96.5460422868244 +218000 ekin = 11.3714971690666 | erot = 16.1553589822711 | epot = -123.363179203944 | etot = -95.8363230526061 +219000 ekin = 11.9010741217101 | erot = 15.4153558945661 | epot = -123.502901563405 | etot = -96.1864715471288 +220000 ekin = 12.3176284529673 | erot = 14.9201703957035 | epot = -123.787250097922 | etot = -96.5494512492515 +221000 ekin = 12.1714171931196 | erot = 14.2434404855463 | epot = -124.232136815822 | etot = -97.8172791371565 +222000 ekin = 12.2749120571917 | erot = 15.2768872539485 | epot = -124.823468086325 | etot = -97.2716687751848 +223000 ekin = 11.7897020552869 | erot = 14.2418293066223 | epot = -125.340319541526 | etot = -99.3087881796173 +224000 ekin = 12.5904708265255 | erot = 14.930049355487 | epot = -125.88307315034 | etot = -98.3625529683271 +225000 ekin = 13.2866427416859 | erot = 14.2177414042972 | epot = -126.451944677199 | etot = -98.947560531216 +226000 ekin = 14.0195514204802 | erot = 12.5131492601281 | epot = -126.861509712119 | etot = -100.328809031511 +227000 ekin = 14.5771739053929 | erot = 13.1226878209367 | epot = -127.216548125261 | etot = -99.5166863989319 +228000 ekin = 15.5098492893988 | erot = 13.724631675258 | epot = -127.526961289958 | etot = -98.2924803253013 +229000 ekin = 15.0379991852038 | erot = 15.0421277675249 | epot = -127.746349010415 | etot = -97.6662220576859 +230000 ekin = 14.9655772073185 | erot = 13.2122719576887 | epot = -127.912255072452 | etot = -99.7344059074447 +231000 ekin = 15.149504681299 | erot = 13.2192000733412 | epot = -127.956385488518 | etot = -99.5876807338778 +232000 ekin = 14.9381216821886 | erot = 14.4783826177061 | epot = -127.959401619599 | etot = -98.5428973197041 +233000 ekin = 14.5541213133396 | erot = 13.4137098644268 | epot = -127.978350373815 | etot = -100.010519196048 +234000 ekin = 14.4321853050326 | erot = 13.7604771949198 | epot = -127.932053105819 | etot = -99.7393906058661 +235000 ekin = 14.075998853953 | erot = 13.0397612447523 | epot = -127.801713655073 | etot = -100.685953556368 +236000 ekin = 14.1218487448576 | erot = 11.738392005745 | epot = -127.657366478895 | etot = -101.797125728292 +237000 ekin = 15.0850886197599 | erot = 10.8875373781651 | epot = -127.711659913863 | etot = -101.739033915938 +238000 ekin = 15.1222712066963 | erot = 12.0017200983468 | epot = -127.784954181148 | etot = -100.660962876105 +239000 ekin = 15.513104649803 | erot = 12.9664032026763 | epot = -128.030344605472 | etot = -99.5508367529925 +240000 ekin = 15.6599113206585 | erot = 14.5571933869969 | epot = -128.497592836165 | etot = -98.2804881285095 +241000 ekin = 15.8824211506483 | erot = 15.651281118972 | epot = -129.031608518898 | etot = -97.4979062492773 +242000 ekin = 15.6531568614874 | erot = 17.9847188762554 | epot = -129.475118370063 | etot = -95.8372426323203 +243000 ekin = 16.4286752104464 | erot = 19.5815869009233 | epot = -129.76230861541 | etot = -93.7520465040398 +244000 ekin = 16.3394547967301 | erot = 18.1079320641236 | epot = -129.952517130133 | etot = -95.5051302692797 +245000 ekin = 16.8516652636708 | erot = 21.5084428396106 | epot = -130.042993898219 | etot = -91.682885794938 +246000 ekin = 16.2142794013674 | erot = 20.8328300526537 | epot = -129.969581269428 | etot = -92.9224718154072 +247000 ekin = 15.5351355380904 | erot = 20.3306492075571 | epot = -129.776080373296 | etot = -93.9102956276486 +248000 ekin = 15.5326999292253 | erot = 17.6264238370196 | epot = -129.380780641676 | etot = -96.2216568754307 +249000 ekin = 15.6005286569212 | erot = 14.6372790883696 | epot = -128.991620094036 | etot = -98.7538123487453 +250000 ekin = 15.3019907608705 | erot = 11.5707409659116 | epot = -128.572625786308 | etot = -101.699894059526 +251000 ekin = 14.8424008700845 | erot = 11.5409169047425 | epot = -128.171854875477 | etot = -101.78853710065 +252000 ekin = 14.0881811540469 | erot = 11.935280004933 | epot = -127.786643136826 | etot = -101.763181977847 +253000 ekin = 13.8077466967518 | erot = 11.3150182310599 | epot = -127.466234955236 | etot = -102.343470027424 +254000 ekin = 13.4909914927484 | erot = 11.5319845638397 | epot = -127.362543592254 | etot = -102.339567535666 +255000 ekin = 13.4805976507166 | erot = 11.0955784275857 | epot = -127.397885679708 | etot = -102.821709601406 +256000 ekin = 12.9589283730017 | erot = 12.2379211313913 | epot = -127.489056816356 | etot = -102.292207311963 +257000 ekin = 13.0137415076953 | erot = 11.311393697849 | epot = -127.55538811969 | etot = -103.230252914146 +258000 ekin = 13.5211917161104 | erot = 12.0930034020847 | epot = -127.692253608274 | etot = -102.078058490079 +259000 ekin = 12.6081394987907 | erot = 11.1354151842502 | epot = -127.694681242159 | etot = -103.951126559119 +260000 ekin = 12.0306126643581 | erot = 12.068165825136 | epot = -127.788007862018 | etot = -103.689229372524 +261000 ekin = 11.6712630028346 | erot = 13.0367693142806 | epot = -127.986436961488 | etot = -103.278404644373 +262000 ekin = 11.2413910262091 | erot = 15.7538484940495 | epot = -128.233173068364 | etot = -101.237933548105 +263000 ekin = 11.0950814602042 | erot = 14.7646358718688 | epot = -128.60471709289 | etot = -102.744999760817 +264000 ekin = 10.6119365875484 | erot = 14.4112072406074 | epot = -129.085734723212 | etot = -104.062590895057 +265000 ekin = 10.579570043137 | erot = 16.6560278073956 | epot = -129.542969866575 | etot = -102.307372016042 +266000 ekin = 10.5226588316929 | erot = 18.1113177730103 | epot = -129.974040564248 | etot = -101.340063959545 +267000 ekin = 10.4287003526946 | erot = 16.6877176268463 | epot = -130.344448562148 | etot = -103.228030582607 +268000 ekin = 10.5877901133481 | erot = 15.1656319049267 | epot = -130.637228764668 | etot = -104.883806746393 +269000 ekin = 10.9852811387162 | erot = 16.0320363782053 | epot = -130.794054516044 | etot = -103.776736999123 +270000 ekin = 10.5687078071281 | erot = 16.3743105362243 | epot = -130.736687898519 | etot = -103.793669555167 +271000 ekin = 9.99158423586208 | erot = 15.5228198989367 | epot = -130.512100405461 | etot = -104.997696270662 +272000 ekin = 9.60764690373856 | erot = 14.5365399404247 | epot = -130.052200944354 | etot = -105.908014100191 +273000 ekin = 9.88762102060522 | erot = 13.0362776194251 | epot = -129.564225107536 | etot = -106.640326467505 +274000 ekin = 9.61772274500435 | erot = 13.6398685548783 | epot = -128.999438249703 | etot = -105.74184694982 +275000 ekin = 8.94677992468543 | erot = 12.9556954902446 | epot = -128.332527547958 | etot = -106.430052133028 +276000 ekin = 8.3584335311715 | erot = 13.2017156118579 | epot = -127.585007462439 | etot = -106.02485831941 +277000 ekin = 7.94992551817686 | erot = 12.6842109215291 | epot = -126.918026716016 | etot = -106.28389027631 +278000 ekin = 7.76653215340282 | erot = 12.8531406595677 | epot = -126.484978021444 | etot = -105.865305208474 +279000 ekin = 7.78343352835109 | erot = 14.2332649072589 | epot = -126.253341481669 | etot = -104.236643046059 +280000 ekin = 7.35330887841251 | erot = 14.4673264755642 | epot = -126.163511871335 | etot = -104.342876517359 +281000 ekin = 7.85275326933405 | erot = 14.4133642805592 | epot = -126.259915794876 | etot = -103.993798244983 +282000 ekin = 7.59386790871773 | erot = 16.7968997525039 | epot = -126.548690416207 | etot = -102.157922754985 +283000 ekin = 7.35527594979652 | erot = 16.8857993661909 | epot = -127.193261985613 | etot = -102.952186669625 +284000 ekin = 7.23651097691633 | erot = 17.1029976769801 | epot = -127.931231477133 | etot = -103.591722823237 +285000 ekin = 7.0753360049638 | erot = 17.4467129189669 | epot = -128.607262305958 | etot = -104.085213382028 +286000 ekin = 7.32033319851606 | erot = 17.1633115529782 | epot = -129.218718145393 | etot = -104.735073393899 +287000 ekin = 7.72392787692494 | erot = 16.4914860614417 | epot = -129.660366098165 | etot = -105.444952159798 +288000 ekin = 7.8846803036883 | erot = 14.5346886015918 | epot = -129.959287943351 | etot = -107.539919038071 +289000 ekin = 8.15449180858513 | erot = 13.6497039151859 | epot = -130.191654559662 | etot = -108.387458835891 +290000 ekin = 8.57025733949944 | erot = 11.7337972051479 | epot = -130.427723013256 | etot = -110.123668468609 +291000 ekin = 8.84501371392035 | erot = 11.4464085433319 | epot = -130.776530031292 | etot = -110.48510777404 +292000 ekin = 8.92636761817405 | erot = 11.5339265052695 | epot = -131.116859081799 | etot = -110.656564958356 +293000 ekin = 9.4188092936266 | erot = 10.6139923438188 | epot = -131.543780424308 | etot = -111.510978786863 +294000 ekin = 10.0249117072521 | erot = 11.1467770825211 | epot = -131.989966720275 | etot = -110.818277930502 +295000 ekin = 11.083703631995 | erot = 11.4510452094844 | epot = -132.47789071003 | etot = -109.94314186855 +296000 ekin = 11.6146048856785 | erot = 12.6868535987442 | epot = -132.914414362187 | etot = -108.612955877764 +297000 ekin = 11.8951229320331 | erot = 15.2697825399351 | epot = -133.445892377813 | etot = -106.280986905844 +298000 ekin = 12.4531615126796 | erot = 14.3674160150298 | epot = -133.890492541549 | etot = -107.069915013839 +299000 ekin = 13.196907114984 | erot = 14.7373108470961 | epot = -134.149282525159 | etot = -106.215064563079 +300000 ekin = 13.552623655237 | erot = 13.6896560161013 | epot = -134.199981280003 | etot = -106.957701608665 +301000 ekin = 14.1630542484217 | erot = 10.9749158485264 | epot = -134.19176613126 | etot = -109.053796034312 +302000 ekin = 14.5195459532838 | erot = 12.7065564931488 | epot = -134.217142307031 | etot = -106.991039860598 +303000 ekin = 14.8150523928287 | erot = 10.7628758137702 | epot = -134.250982614669 | etot = -108.67305440807 +304000 ekin = 15.2660168979802 | erot = 10.1752335071963 | epot = -134.244526718419 | etot = -108.803276313243 +305000 ekin = 15.3860602604058 | erot = 9.45759816681305 | epot = -134.133567089515 | etot = -109.289908662296 +306000 ekin = 15.7237397758356 | erot = 9.50282910127752 | epot = -133.94876479662 | etot = -108.722195919507 +307000 ekin = 15.8174557813954 | erot = 11.0016238644609 | epot = -133.697557997488 | etot = -106.878478351632 +308000 ekin = 15.7527451080622 | erot = 12.1931354321227 | epot = -133.444465811955 | etot = -105.49858527177 +309000 ekin = 15.5388064000501 | erot = 12.0318704352104 | epot = -133.232790168995 | etot = -105.662113333734 +310000 ekin = 15.7333675389695 | erot = 14.1342950777931 | epot = -133.029366911719 | etot = -103.161704294957 +311000 ekin = 15.6009535545179 | erot = 13.6526892945678 | epot = -132.838604928597 | etot = -103.584962079511 +312000 ekin = 16.4800347752494 | erot = 13.2349274624762 | epot = -132.817445618549 | etot = -103.102483380823 +313000 ekin = 17.4513785144268 | erot = 14.0129598068591 | epot = -132.753954889153 | etot = -101.289616567867 +314000 ekin = 17.5025641492033 | erot = 11.1600773517397 | epot = -132.721561414482 | etot = -104.058919913539 +315000 ekin = 17.6215931043552 | erot = 11.6530322479369 | epot = -132.83607154178 | etot = -103.561446189488 +316000 ekin = 18.3077509852464 | erot = 11.24428551734 | epot = -132.825110613688 | etot = -103.273074111101 +317000 ekin = 18.6646687475733 | erot = 11.3949578332599 | epot = -132.726178400251 | etot = -102.666551819418 +318000 ekin = 19.0449374377506 | erot = 10.6811792225528 | epot = -132.596843958719 | etot = -102.870727298416 +319000 ekin = 19.4739615661041 | erot = 10.1061598868736 | epot = -132.560298222539 | etot = -102.980176769561 +320000 ekin = 20.0845500729367 | erot = 9.07620734375012 | epot = -132.537630592136 | etot = -103.376873175449 +321000 ekin = 20.3735677110338 | erot = 9.58107527158863 | epot = -132.71350033056 | etot = -102.758857347937 +322000 ekin = 20.6065517684778 | erot = 10.44869872965 | epot = -133.101486382927 | etot = -102.0462358848 +323000 ekin = 20.0755652693402 | erot = 10.5792774360325 | epot = -133.548872422721 | etot = -102.894029717349 +324000 ekin = 19.5470787180692 | erot = 12.2962131053578 | epot = -134.037163912753 | etot = -102.193872089326 +325000 ekin = 19.3574089759549 | erot = 13.9344512333194 | epot = -134.514099492223 | etot = -101.222239282949 +326000 ekin = 18.9578651565007 | erot = 14.0599792857494 | epot = -134.832879117041 | etot = -101.815034674791 +327000 ekin = 18.522430937646 | erot = 15.3237238200694 | epot = -135.011431120887 | etot = -101.165276363172 +328000 ekin = 18.0035567184584 | erot = 14.5279082328483 | epot = -134.974755880337 | etot = -102.44329092903 +329000 ekin = 18.0984071439777 | erot = 15.2396238227656 | epot = -134.609246027312 | etot = -101.271215060568 +330000 ekin = 17.7721143388229 | erot = 13.525941768538 | epot = -134.02382664847 | etot = -102.725770541109 +331000 ekin = 16.9269057974283 | erot = 14.114199498117 | epot = -133.337136919405 | etot = -102.29603162386 +332000 ekin = 16.2137199937952 | erot = 13.5614363871077 | epot = -132.597645626193 | etot = -102.822489245291 +333000 ekin = 15.9975416411886 | erot = 14.1394884933731 | epot = -132.115505382769 | etot = -101.978475248208 +334000 ekin = 15.7346050674188 | erot = 14.4036291079367 | epot = -131.728484776204 | etot = -101.590250600849 +335000 ekin = 14.8435293968564 | erot = 14.34943376694 | epot = -131.346268113982 | etot = -102.153304950185 +336000 ekin = 13.819255551257 | erot = 14.8950079117048 | epot = -131.007488904444 | etot = -102.293225441482 +337000 ekin = 14.256466480469 | erot = 14.0159412985296 | epot = -130.688449631731 | etot = -102.416041852733 +338000 ekin = 14.2560987451645 | erot = 12.7376885355493 | epot = -130.454049417339 | etot = -103.460262136625 +339000 ekin = 14.3621400404064 | erot = 14.439342349414 | epot = -130.394260932836 | etot = -101.592778543015 +340000 ekin = 14.6559878293539 | erot = 14.5595854991738 | epot = -130.334888999638 | etot = -101.11931567111 +341000 ekin = 14.7435791817685 | erot = 15.9322314960963 | epot = -130.388598855483 | etot = -99.7127881776182 +342000 ekin = 15.1053540532649 | erot = 15.5267560594305 | epot = -130.534881968785 | etot = -99.9027718560899 +343000 ekin = 14.8346227466266 | erot = 15.1410476661794 | epot = -130.670876299797 | etot = -100.695205886991 +344000 ekin = 15.3397947857358 | erot = 14.6689121103972 | epot = -130.597244811671 | etot = -100.588537915538 +345000 ekin = 15.5825050885072 | erot = 11.849389855145 | epot = -130.482878783265 | etot = -103.050983839613 +346000 ekin = 15.557081118346 | erot = 12.1818765032741 | epot = -130.483868170778 | etot = -102.744910549158 +347000 ekin = 15.7870950105621 | erot = 12.7946686661666 | epot = -130.422215262255 | etot = -101.840451585527 +348000 ekin = 15.5352792323484 | erot = 13.3447055882308 | epot = -130.353231427955 | etot = -101.473246607375 +349000 ekin = 15.7477186936883 | erot = 14.4233688591029 | epot = -130.329494194302 | etot = -100.158406641511 +350000 ekin = 15.6170178096528 | erot = 14.8151960388694 | epot = -130.17949072562 | etot = -99.747276877098 +351000 ekin = 15.0398392687342 | erot = 15.5254714523236 | epot = -130.080810023417 | etot = -99.5154993023593 +352000 ekin = 14.6968059907976 | erot = 14.4538420025754 | epot = -129.97104832481 | etot = -100.820400331437 +353000 ekin = 14.1112287219651 | erot = 15.2115201534876 | epot = -129.83422590312 | etot = -100.511477027668 +354000 ekin = 13.8771677291463 | erot = 13.4124042697973 | epot = -129.753540110039 | etot = -102.463968111095 +355000 ekin = 13.7170691451417 | erot = 14.3544061195803 | epot = -129.751545876385 | etot = -101.680070611663 +356000 ekin = 13.4694668767048 | erot = 16.133528389581 | epot = -129.824882831913 | etot = -100.221887565627 +357000 ekin = 13.2929931449396 | erot = 16.4038366946648 | epot = -129.876709339247 | etot = -100.179879499643 +358000 ekin = 13.1750980708733 | erot = 17.3241105026107 | epot = -129.989834282264 | etot = -99.4906257087797 +359000 ekin = 13.380329272499 | erot = 19.6824191986732 | epot = -129.988552013529 | etot = -96.9258035423572 +360000 ekin = 13.4193225479689 | erot = 19.2098458345074 | epot = -129.914085935484 | etot = -97.2849175530075 +361000 ekin = 13.1014802992557 | erot = 19.5139031846452 | epot = -129.642748133153 | etot = -97.0273646492518 +362000 ekin = 13.3388646183525 | erot = 17.446873022162 | epot = -129.271499027633 | etot = -98.4857613871179 +363000 ekin = 14.7993334309696 | erot = 17.4970048461568 | epot = -128.636528824995 | etot = -96.3401905478691 +364000 ekin = 15.2510007602818 | erot = 16.7004926087045 | epot = -127.884102298463 | etot = -95.9326089294769 +365000 ekin = 16.0551556298892 | erot = 13.1331682140255 | epot = -127.106944773085 | etot = -97.9186209291702 +366000 ekin = 16.6135251477317 | erot = 10.7882784823258 | epot = -126.481864876555 | etot = -99.0800612464979 +367000 ekin = 17.2397770838844 | erot = 9.07697469116899 | epot = -125.869491600361 | etot = -99.5527398253073 +368000 ekin = 18.2647562627396 | erot = 8.83837372160177 | epot = -125.609398383494 | etot = -98.5062683991522 +369000 ekin = 19.6983956101792 | erot = 9.59177541868033 | epot = -125.74626802455 | etot = -96.4560969956904 +370000 ekin = 19.5709154020794 | erot = 8.91092874647536 | epot = -126.152873219342 | etot = -97.6710290707868 +371000 ekin = 18.8989004192531 | erot = 8.77992407799205 | epot = -126.728037482638 | etot = -99.0492129853924 +372000 ekin = 19.2813162804943 | erot = 10.0479492696922 | epot = -127.425754042496 | etot = -98.096488492309 +373000 ekin = 19.0086401168253 | erot = 10.1075091531877 | epot = -128.182979400039 | etot = -99.0668301300256 +374000 ekin = 19.4563014103425 | erot = 11.7647123799523 | epot = -128.910763698769 | etot = -97.6897499084737 +375000 ekin = 19.6239136950702 | erot = 13.1082491418006 | epot = -129.652938836285 | etot = -96.9207759994137 +376000 ekin = 19.0831811879331 | erot = 13.5410920095561 | epot = -130.604369980802 | etot = -97.9800967833132 +377000 ekin = 18.9430611051657 | erot = 15.4046155861757 | epot = -131.433252086557 | etot = -97.0855753952154 +378000 ekin = 18.4535587013679 | erot = 17.0768375430874 | epot = -132.074544242454 | etot = -96.5441479979988 +379000 ekin = 18.8502578619275 | erot = 17.0886051901337 | epot = -132.576199310533 | etot = -96.6373362584714 +380000 ekin = 19.475671525711 | erot = 17.425300301321 | epot = -132.839195209695 | etot = -95.9382233826627 +381000 ekin = 19.4174760667093 | erot = 16.919974731311 | epot = -132.976364420012 | etot = -96.638913621992 +382000 ekin = 19.1025374334182 | erot = 17.1130645388703 | epot = -132.829331451385 | etot = -96.6137294790962 +383000 ekin = 18.9362566793884 | erot = 17.3266414908685 | epot = -132.614748834884 | etot = -96.3518506646272 +384000 ekin = 18.7506243498791 | erot = 16.6762466864349 | epot = -132.283835208144 | etot = -96.8569641718296 +385000 ekin = 18.0674119365431 | erot = 15.5457529470262 | epot = -131.967883677018 | etot = -98.3547187934491 +386000 ekin = 17.7765715680376 | erot = 15.4653584270643 | epot = -131.931173947405 | etot = -98.689243952303 +387000 ekin = 17.5922997105643 | erot = 15.4866263147305 | epot = -131.962114117862 | etot = -98.8831880925669 +388000 ekin = 17.1354877146972 | erot = 14.6908885713179 | epot = -132.154913188456 | etot = -100.32853690244 +389000 ekin = 17.2978672800278 | erot = 14.3323941781807 | epot = -132.579373908437 | etot = -100.949112450229 +390000 ekin = 16.6548471381054 | erot = 14.4389161904763 | epot = -133.117852071241 | etot = -102.02408874266 +391000 ekin = 16.4991198143141 | erot = 15.6371247388717 | epot = -133.74702014809 | etot = -101.610775594904 +392000 ekin = 16.4281265667573 | erot = 15.2805744092357 | epot = -134.285663015389 | etot = -102.576962039396 +393000 ekin = 16.5088678003344 | erot = 14.6374026351446 | epot = -134.823632354354 | etot = -103.677361918875 +394000 ekin = 16.8667186647237 | erot = 14.4902912223106 | epot = -135.212337585278 | etot = -103.855327698243 +395000 ekin = 17.2109177950877 | erot = 13.0237509296312 | epot = -135.433194422107 | etot = -105.198525697388 +396000 ekin = 17.5831681572179 | erot = 13.0674839764192 | epot = -135.5411310502 | etot = -104.890478916563 +397000 ekin = 18.3467734506846 | erot = 12.3568347780265 | epot = -135.692051757534 | etot = -104.988443528823 +398000 ekin = 18.6260075083868 | erot = 11.5676720862242 | epot = -135.8484417868 | etot = -105.654762192189 +399000 ekin = 18.4927959871705 | erot = 9.61204888160112 | epot = -136.029564032426 | etot = -107.924719163654 +400000 ekin = 18.6435149197571 | erot = 9.559059652791 | epot = -136.063512666361 | etot = -107.860938093813 +401000 ekin = 18.495036639322 | erot = 8.81910426702044 | epot = -135.969397453423 | etot = -108.655256547081 +402000 ekin = 18.0973102085887 | erot = 9.21770434744583 | epot = -135.826258341845 | etot = -108.51124378581 +403000 ekin = 18.0427323472422 | erot = 10.5190252323493 | epot = -135.753331828009 | etot = -107.191574248417 +404000 ekin = 17.5776474210726 | erot = 9.98443155942648 | epot = -135.626108875126 | etot = -108.064029894627 +405000 ekin = 17.708707354373 | erot = 9.34584279346648 | epot = -135.363640656308 | etot = -108.309090508469 +406000 ekin = 17.2396707705326 | erot = 8.90477999440435 | epot = -135.2384727154 | etot = -109.094021950463 +407000 ekin = 17.7583314057474 | erot = 10.2665550367714 | epot = -135.16419443924 | etot = -107.139307996721 +408000 ekin = 16.6497478599537 | erot = 10.611196757942 | epot = -135.101475998093 | etot = -107.840531380197 +409000 ekin = 16.942845841028 | erot = 10.4168945438759 | epot = -135.194509236814 | etot = -107.83476885191 +410000 ekin = 16.4881349577911 | erot = 12.0730971512869 | epot = -135.351255421276 | etot = -106.790023312198 +411000 ekin = 16.1554736030566 | erot = 14.3298422267912 | epot = -135.479919148327 | etot = -104.994603318479 +412000 ekin = 16.5857499566834 | erot = 13.4737312711743 | epot = -135.584889444117 | etot = -105.525408216259 +413000 ekin = 16.9229179279286 | erot = 13.6039157859352 | epot = -135.514436450931 | etot = -104.987602737067 +414000 ekin = 16.5314068368499 | erot = 15.4040344847393 | epot = -135.352428551428 | etot = -103.416987229839 +415000 ekin = 16.1459888084541 | erot = 15.1961034970421 | epot = -135.089001803045 | etot = -103.746909497549 +416000 ekin = 16.0594536949154 | erot = 15.1002331509048 | epot = -134.764864008918 | etot = -103.605177163097 +417000 ekin = 15.6980662646932 | erot = 15.0388392647989 | epot = -134.315494988363 | etot = -103.578589458871 +418000 ekin = 14.8009500438545 | erot = 14.6697393541096 | epot = -133.903967690311 | etot = -104.433278292347 +419000 ekin = 14.6357923304129 | erot = 13.2510064578586 | epot = -133.488837449519 | etot = -105.602038661248 +420000 ekin = 13.7797138062255 | erot = 13.6736426456043 | epot = -133.082126294055 | etot = -105.628769842225 +421000 ekin = 12.919024364293 | erot = 14.4142500849553 | epot = -132.771092930571 | etot = -105.437818481323 +422000 ekin = 12.4606284745775 | erot = 13.6365236121425 | epot = -132.493275384809 | etot = -106.396123298089 +423000 ekin = 12.2948098735175 | erot = 15.893052207907 | epot = -132.380013343043 | etot = -104.192151261619 +424000 ekin = 11.745927681356 | erot = 17.5335098604016 | epot = -132.424796646041 | etot = -103.145359104284 +425000 ekin = 12.0006262659262 | erot = 15.539973283722 | epot = -132.540653755033 | etot = -105.000054205384 +426000 ekin = 11.8843491709195 | erot = 16.7940075159323 | epot = -132.662628106265 | etot = -103.984271419413 +427000 ekin = 11.3591082759808 | erot = 17.0425126325344 | epot = -132.894706769785 | etot = -104.49308586127 +428000 ekin = 10.74405872772 | erot = 18.3249469758695 | epot = -133.166202813839 | etot = -104.097197110249 +429000 ekin = 10.7706487509066 | erot = 17.6551088604746 | epot = -133.358870523568 | etot = -104.933112912187 +430000 ekin = 10.6474001981849 | erot = 18.596041889709 | epot = -133.511953764021 | etot = -104.268511676127 +431000 ekin = 11.1157718416981 | erot = 20.5642690531762 | epot = -133.457724392349 | etot = -101.777683497475 +432000 ekin = 10.9588563257813 | erot = 18.6638268050758 | epot = -133.288845550957 | etot = -103.6661624201 +433000 ekin = 11.6770191364917 | erot = 16.4659565290407 | epot = -133.019945473853 | etot = -104.87696980832 +434000 ekin = 12.1024379349047 | erot = 16.0016819384212 | epot = -132.762722000371 | etot = -104.658602127045 +435000 ekin = 12.349281362769 | erot = 13.3785279839521 | epot = -132.604369715003 | etot = -106.876560368282 +436000 ekin = 13.1471833683191 | erot = 13.9173006161182 | epot = -132.562594724265 | etot = -105.498110739827 +437000 ekin = 13.6350491625079 | erot = 13.1122068961503 | epot = -132.517452891629 | etot = -105.770196832971 +438000 ekin = 13.6930952898924 | erot = 14.2359944827941 | epot = -132.455362578639 | etot = -104.526272805953 +439000 ekin = 13.8605718764543 | erot = 13.5844935351474 | epot = -132.383154183074 | etot = -104.938088771472 +440000 ekin = 13.6442811020083 | erot = 14.4808963859129 | epot = -132.383844089461 | etot = -104.25866660154 +441000 ekin = 13.5515648121245 | erot = 13.0785991097761 | epot = -132.396376591798 | etot = -105.766212669898 +442000 ekin = 14.1256921745767 | erot = 12.4782565032754 | epot = -132.547264323122 | etot = -105.94331564527 +443000 ekin = 14.5691691188627 | erot = 13.8774098742386 | epot = -132.720623905077 | etot = -104.274044911975 +444000 ekin = 14.7351369676478 | erot = 14.3470950238126 | epot = -132.866409443678 | etot = -103.784177452217 +445000 ekin = 14.9644282174562 | erot = 15.6053547547498 | epot = -132.805608746253 | etot = -102.235825774047 +446000 ekin = 15.0045450016756 | erot = 13.6477020624871 | epot = -132.65253892759 | etot = -104.000291863427 +447000 ekin = 14.3245041504183 | erot = 13.6106925210228 | epot = -132.439878435946 | etot = -104.504681764505 +448000 ekin = 14.233916528542 | erot = 12.3909865857314 | epot = -132.243474706559 | etot = -105.618571592286 +449000 ekin = 14.1398313922663 | erot = 12.2685893909668 | epot = -132.06378980736 | etot = -105.655369024127 +450000 ekin = 13.4904273032194 | erot = 12.3330756316191 | epot = -131.830755010798 | etot = -106.00725207596 +451000 ekin = 13.300341297742 | erot = 11.1345212763943 | epot = -131.438716026705 | etot = -107.003853452569 +452000 ekin = 13.1916656544132 | erot = 12.0107960818815 | epot = -131.06562936513 | etot = -105.863167628836 +453000 ekin = 13.6470034210578 | erot = 11.3478854304713 | epot = -130.666197429497 | etot = -105.671308577968 +454000 ekin = 13.7514576509104 | erot = 11.0422941308611 | epot = -130.279471820623 | etot = -105.485720038851 +455000 ekin = 13.6427936386073 | erot = 10.6725549566639 | epot = -130.084596778391 | etot = -105.769248183119 +456000 ekin = 13.0332807830664 | erot = 11.1448945005553 | epot = -130.006108312447 | etot = -105.827933028825 +457000 ekin = 12.6888308068745 | erot = 11.996417916709 | epot = -129.866026242229 | etot = -105.180777518646 +458000 ekin = 12.2236956230155 | erot = 11.9723258535854 | epot = -129.822007447389 | etot = -105.625985970788 +459000 ekin = 12.4187372424446 | erot = 12.2448106818498 | epot = -130.011349416051 | etot = -105.347801491757 +460000 ekin = 12.3181219588596 | erot = 13.6300348406456 | epot = -130.301233711192 | etot = -104.353076911686 +461000 ekin = 13.0224185496646 | erot = 12.4015946976694 | epot = -130.754682803086 | etot = -105.330669555752 +462000 ekin = 13.8272851866575 | erot = 13.7167043927439 | epot = -131.088410073843 | etot = -103.544420494441 +463000 ekin = 14.233581499904 | erot = 12.5329824172969 | epot = -131.331794671857 | etot = -104.565230754656 +464000 ekin = 14.1261800982275 | erot = 13.9303608372166 | epot = -131.548600987817 | etot = -103.492060052373 +465000 ekin = 14.1255464940624 | erot = 13.3900400807099 | epot = -131.630321080862 | etot = -104.114734506089 +466000 ekin = 13.8228140080026 | erot = 12.5884468885677 | epot = -131.60685460129 | etot = -105.195593704719 +467000 ekin = 13.9322919754765 | erot = 13.4312985643275 | epot = -131.680549012765 | etot = -104.316958472961 +468000 ekin = 14.3853651937711 | erot = 12.6461801454634 | epot = -131.625011265765 | etot = -104.59346592653 +469000 ekin = 14.5533304292821 | erot = 16.0723443902969 | epot = -131.418212758337 | etot = -100.792537938758 +470000 ekin = 15.0840954556285 | erot = 16.222522877142 | epot = -131.148990199381 | etot = -99.8423718666102 +471000 ekin = 14.4219777322226 | erot = 15.8873237998424 | epot = -130.678043003916 | etot = -100.368741471851 +472000 ekin = 14.435030670305 | erot = 15.671788565829 | epot = -130.139079955408 | etot = -100.032260719274 +473000 ekin = 13.906204124583 | erot = 15.638897325228 | epot = -129.77698458443 | etot = -100.231883134619 +474000 ekin = 13.6024483079048 | erot = 14.9117660516568 | epot = -129.455404640313 | etot = -100.941190280752 +475000 ekin = 12.824122130844 | erot = 15.5367178310513 | epot = -129.246309588152 | etot = -100.885469626257 +476000 ekin = 12.9055013167445 | erot = 14.6727742202391 | epot = -129.302333908223 | etot = -101.72405837124 +477000 ekin = 12.7196731835606 | erot = 14.3993459723445 | epot = -129.64652145757 | etot = -102.527502301665 +478000 ekin = 13.3386835875674 | erot = 14.5179440867012 | epot = -130.153117698304 | etot = -102.296490024035 +479000 ekin = 13.8396392901302 | erot = 13.6621367485581 | epot = -130.781114095862 | etot = -103.279338057174 +480000 ekin = 14.2724362045435 | erot = 15.784109317918 | epot = -131.413694225648 | etot = -101.357148703186 +481000 ekin = 14.0102282052329 | erot = 16.0578586490324 | epot = -131.929137624341 | etot = -101.861050770076 +482000 ekin = 14.0956208717202 | erot = 15.8675233063324 | epot = -132.167277100212 | etot = -102.204132922159 +483000 ekin = 13.8372321085018 | erot = 14.5340925107821 | epot = -132.001986789449 | etot = -103.630662170165 +484000 ekin = 13.4224547855769 | erot = 11.9661360017051 | epot = -131.683314721398 | etot = -106.294723934116 +485000 ekin = 13.1373330656359 | erot = 11.3254954130182 | epot = -131.289318850469 | etot = -106.826490371815 +486000 ekin = 13.905837100344 | erot = 12.1980994310324 | epot = -130.930010356581 | etot = -104.826073825204 +487000 ekin = 13.2698534777382 | erot = 11.8745698433001 | epot = -130.5624327701 | etot = -105.418009449061 +488000 ekin = 12.9434697199259 | erot = 12.0293958304853 | epot = -130.209265396125 | etot = -105.236399845714 +489000 ekin = 12.5721899198871 | erot = 8.47459617531023 | epot = -129.953831166846 | etot = -108.907045071649 +490000 ekin = 12.3390702542933 | erot = 7.86378661329589 | epot = -129.753215573881 | etot = -109.550358706292 +491000 ekin = 11.9624599841506 | erot = 8.41735013444669 | epot = -129.506172001993 | etot = -109.126361883396 +492000 ekin = 11.7077910623616 | erot = 9.63580876658954 | epot = -129.43578091039 | etot = -108.092181081439 +493000 ekin = 11.1244386116376 | erot = 11.4939505930869 | epot = -129.383239390152 | etot = -106.764850185427 +494000 ekin = 11.0781415353741 | erot = 13.0857204067954 | epot = -129.404483774133 | etot = -105.240621831963 +495000 ekin = 11.4990453516689 | erot = 14.0188122780217 | epot = -129.557836878698 | etot = -104.039979249008 +496000 ekin = 11.5056539707761 | erot = 12.8857921899793 | epot = -129.825905288658 | etot = -105.434459127903 +497000 ekin = 11.33134224258 | erot = 13.2836312713858 | epot = -130.109579120835 | etot = -105.494605606869 +498000 ekin = 11.4981547815264 | erot = 15.3140349034712 | epot = -130.559763793736 | etot = -103.747574108738 +499000 ekin = 11.1599160547319 | erot = 14.6965934583534 | epot = -131.023052476114 | etot = -105.166542963029 +500000 ekin = 10.7780642831738 | erot = 15.7901919369947 | epot = -131.533138574135 | etot = -104.964882353967 +501000 ekin = 10.720403632948 | erot = 14.8758201582326 | epot = -132.030158305869 | etot = -106.433934514688 +502000 ekin = 10.9110010846821 | erot = 16.0790893187808 | epot = -132.428098038251 | etot = -105.438007634788 +503000 ekin = 10.9881321156139 | erot = 18.4086921037074 | epot = -132.690429019574 | etot = -103.293604800253 +504000 ekin = 11.2747688970756 | erot = 18.3069766546834 | epot = -132.868714178775 | etot = -103.286968627016 +505000 ekin = 11.0647415890157 | erot = 16.9097240173448 | epot = -132.895739990367 | etot = -104.921274384007 +506000 ekin = 11.7075716116498 | erot = 15.491840602935 | epot = -132.740532250649 | etot = -105.541120036064 +507000 ekin = 11.3011932151634 | erot = 15.9113427794058 | epot = -132.415188396473 | etot = -105.202652401904 +508000 ekin = 11.6967952061443 | erot = 14.7240977646156 | epot = -131.952406046646 | etot = -105.531513075886 +509000 ekin = 11.6315150466958 | erot = 13.5300219702026 | epot = -131.434217700445 | etot = -106.272680683546 +510000 ekin = 12.2520798346389 | erot = 11.1506231276725 | epot = -130.950401471758 | etot = -107.547698509446 +511000 ekin = 12.5036986807164 | erot = 11.0966142079411 | epot = -130.612066388725 | etot = -107.011753500067 +512000 ekin = 12.3982520931714 | erot = 11.1407951595418 | epot = -130.506298860028 | etot = -106.967251607315 +513000 ekin = 11.8503807436704 | erot = 10.6395006743577 | epot = -130.62994085624 | etot = -108.140059438211 +514000 ekin = 11.6931801130336 | erot = 10.0284485074895 | epot = -131.026141821515 | etot = -109.304513200992 +515000 ekin = 11.7542279720105 | erot = 9.99471209356388 | epot = -131.61924379854 | etot = -109.870303732966 +516000 ekin = 11.4577827917683 | erot = 9.46971305059919 | epot = -132.261609421054 | etot = -111.334113578686 +517000 ekin = 11.2718685099608 | erot = 8.19398630894372 | epot = -132.791968639562 | etot = -113.326113820658 +518000 ekin = 11.3016092575651 | erot = 10.2172039155432 | epot = -133.256960381085 | etot = -111.738147207976 +519000 ekin = 11.3134437464979 | erot = 9.77961157844874 | epot = -133.703814863063 | etot = -112.610759538116 +520000 ekin = 11.9401995794921 | erot = 9.94217963136258 | epot = -134.138670478908 | etot = -112.256291268053 +521000 ekin = 11.6110284291038 | erot = 10.4252254290505 | epot = -134.523960362929 | etot = -112.487706504775 +522000 ekin = 11.7583420057528 | erot = 10.5600256573471 | epot = -134.902954163118 | etot = -112.584586500018 +523000 ekin = 12.2195814890805 | erot = 10.484479844249 | epot = -135.099883008383 | etot = -112.395821675053 +524000 ekin = 12.536206091596 | erot = 10.2464120884985 | epot = -135.197150509169 | etot = -112.414532329075 +525000 ekin = 12.7695180124394 | erot = 12.830924120624 | epot = -135.181443853743 | etot = -109.581001720679 +526000 ekin = 13.4914714182443 | erot = 13.3323995889542 | epot = -134.989013161967 | etot = -108.165142154768 +527000 ekin = 13.6339858533173 | erot = 14.1143226731303 | epot = -134.603919851952 | etot = -106.855611325504 +528000 ekin = 13.9871131035254 | erot = 13.4790195739988 | epot = -134.158105371852 | etot = -106.691972694328 +529000 ekin = 13.6676266211537 | erot = 13.2846277161303 | epot = -133.587001654026 | etot = -106.634747316742 +530000 ekin = 13.8931133897467 | erot = 11.6197807566239 | epot = -132.893711115648 | etot = -107.380816969277 +531000 ekin = 13.1581397494984 | erot = 10.5027113889053 | epot = -132.366500286018 | etot = -108.705649147614 +532000 ekin = 13.0159641084816 | erot = 9.74741653324235 | epot = -132.024821707355 | etot = -109.261441065631 +533000 ekin = 12.7093786848764 | erot = 11.1416896656569 | epot = -131.697717778404 | etot = -107.84664942787 +534000 ekin = 13.1731011809403 | erot = 11.234780019293 | epot = -131.512303718956 | etot = -107.104422518723 +535000 ekin = 12.2968228666283 | erot = 11.4846073479047 | epot = -131.474751059282 | etot = -107.693320844749 +536000 ekin = 11.5423021442201 | erot = 13.2447755418492 | epot = -131.50032350842 | etot = -106.713245822351 +537000 ekin = 11.2051679081485 | erot = 13.3250331992255 | epot = -131.521899174971 | etot = -106.991698067597 +538000 ekin = 10.5294344085608 | erot = 14.7761967332319 | epot = -131.383857857022 | etot = -106.078226715229 +539000 ekin = 10.185806871544 | erot = 15.4028825102826 | epot = -131.074787080495 | etot = -105.486097698668 +540000 ekin = 9.43449944911005 | erot = 16.5592825971122 | epot = -130.579041867527 | etot = -104.585259821305 +541000 ekin = 8.78189284925949 | erot = 16.499053893454 | epot = -129.848069059872 | etot = -104.567122317159 +542000 ekin = 8.57200654572226 | erot = 13.9898084335997 | epot = -128.994341371238 | etot = -106.432526391916 +543000 ekin = 8.48555433974962 | erot = 11.975315234089 | epot = -127.987968360581 | etot = -107.527098786742 +544000 ekin = 7.96647321950487 | erot = 11.2184967506479 | epot = -127.002534367986 | etot = -107.817564397833 +545000 ekin = 7.66004105211321 | erot = 10.7080025987845 | epot = -126.130595958291 | etot = -107.762552307393 +546000 ekin = 7.06613495262288 | erot = 9.6002881909899 | epot = -125.557639605507 | etot = -108.891216461894 +547000 ekin = 7.36411379188746 | erot = 8.5798098555711 | epot = -125.534102025062 | etot = -109.590178377603 +548000 ekin = 7.67836324990163 | erot = 10.4827717354784 | epot = -125.855244036483 | etot = -107.694109051103 +549000 ekin = 7.53512550399845 | erot = 11.187359733996 | epot = -126.364806908004 | etot = -107.64232167001 +550000 ekin = 7.86533308362698 | erot = 12.3828037628687 | epot = -127.001709461581 | etot = -106.753572615086 +551000 ekin = 8.2919003989052 | erot = 14.6756554271348 | epot = -127.700019966059 | etot = -104.732464140019 +552000 ekin = 9.12142958179215 | erot = 15.3500028547346 | epot = -128.331143583993 | etot = -103.859711147467 +553000 ekin = 9.28716397081024 | erot = 14.7937796025153 | epot = -128.943798064185 | etot = -104.862854490859 +554000 ekin = 9.60827102742978 | erot = 14.5542827554277 | epot = -129.315782051341 | etot = -105.153228268484 +555000 ekin = 9.75156872107715 | erot = 13.7256451762815 | epot = -129.402138106003 | etot = -105.924924208644 +556000 ekin = 10.591262420886 | erot = 14.1011153234612 | epot = -129.339658998616 | etot = -104.647281254269 +557000 ekin = 11.0661812655726 | erot = 14.5765059160724 | epot = -129.157158809594 | etot = -103.514471627949 +558000 ekin = 11.9848375025011 | erot = 15.6316594136391 | epot = -128.917135875743 | etot = -101.300638959602 +559000 ekin = 12.4984336945226 | erot = 15.4984434935456 | epot = -128.511580820598 | etot = -100.51470363253 +560000 ekin = 12.7125630744296 | erot = 14.2557121467619 | epot = -128.104959570362 | etot = -101.136684349171 +561000 ekin = 13.0021457709909 | erot = 14.2140861936463 | epot = -127.967258289089 | etot = -100.751026324452 +562000 ekin = 12.9111077378043 | erot = 14.5809064217209 | epot = -127.853767783697 | etot = -100.361753624171 +563000 ekin = 12.8539990412072 | erot = 14.3589235788587 | epot = -127.869234305675 | etot = -100.656311685609 +564000 ekin = 13.6377557966074 | erot = 12.5940313423354 | epot = -128.066659471603 | etot = -101.834872332661 +565000 ekin = 13.7859200073662 | erot = 13.1002138307723 | epot = -128.411125869716 | etot = -101.524992031578 +566000 ekin = 14.3793917966067 | erot = 14.7163468779501 | epot = -128.789096622906 | etot = -99.6933579483494 +567000 ekin = 14.5329135783505 | erot = 15.8458849175852 | epot = -129.174356602354 | etot = -98.7955581064185 +568000 ekin = 15.0126672916507 | erot = 16.3995947000213 | epot = -129.488105101221 | etot = -98.0758431095491 +569000 ekin = 15.4823990471097 | erot = 15.1400173282169 | epot = -129.721190178973 | etot = -99.0987738036465 +570000 ekin = 15.2652432676604 | erot = 14.0400444480291 | epot = -129.663603273428 | etot = -100.358315557738 +571000 ekin = 15.1960180928438 | erot = 15.2333113599558 | epot = -129.285234325386 | etot = -98.8559048725867 +572000 ekin = 14.2244862323778 | erot = 15.3588426722882 | epot = -128.691549749642 | etot = -99.1082208449758 +573000 ekin = 14.3247255314221 | erot = 15.2838217371065 | epot = -127.915895939713 | etot = -98.3073486711846 +574000 ekin = 13.8328485668081 | erot = 16.0911195322339 | epot = -127.259258688926 | etot = -97.3352905898843 +575000 ekin = 12.2894285073784 | erot = 14.0030483890098 | epot = -126.752490227254 | etot = -100.460013330866 +576000 ekin = 12.675092902127 | erot = 13.875494112131 | epot = -126.443913021454 | etot = -99.8933260071956 +577000 ekin = 12.8302006347986 | erot = 13.5566542600766 | epot = -126.229749925447 | etot = -99.8428950305716 +578000 ekin = 12.3973073325353 | erot = 13.367501392846 | epot = -125.944425149808 | etot = -100.179616424427 +579000 ekin = 12.4969856893803 | erot = 13.2211553313989 | epot = -125.639620042896 | etot = -99.9214790221165 +580000 ekin = 12.2171822571891 | erot = 13.6186421452794 | epot = -125.360378762533 | etot = -99.524554360064 +581000 ekin = 12.2252107821838 | erot = 13.688527688114 | epot = -125.066396673108 | etot = -99.15265820281 +582000 ekin = 12.5438750562638 | erot = 14.1768715313422 | epot = -124.698785826033 | etot = -97.9780392384274 +583000 ekin = 12.5380750747106 | erot = 14.5001920749132 | epot = -124.392003106806 | etot = -97.3537359571822 +584000 ekin = 12.3406221559926 | erot = 15.3339504928243 | epot = -124.287586528117 | etot = -96.6130138792997 +585000 ekin = 12.3990757906099 | erot = 15.8020458644105 | epot = -124.119365581542 | etot = -95.9182439265215 +586000 ekin = 12.1190359199953 | erot = 14.1845434930415 | epot = -124.012210724038 | etot = -97.7086313110016 +587000 ekin = 12.3583734147512 | erot = 12.6837508331823 | epot = -124.019651244371 | etot = -98.9775269964375 +588000 ekin = 12.1093370015091 | erot = 12.224929613342 | epot = -124.009485650513 | etot = -99.6752190356617 +589000 ekin = 12.7058628422607 | erot = 12.6755414025477 | epot = -124.146501688458 | etot = -98.7650974436494 +590000 ekin = 13.5724385310838 | erot = 11.6851077070925 | epot = -124.469602180811 | etot = -99.2120559426343 +591000 ekin = 13.9648833175222 | erot = 11.7829550620435 | epot = -124.977098177567 | etot = -99.229259798001 +592000 ekin = 14.4468708943991 | erot = 10.4693339695267 | epot = -125.37966268423 | etot = -100.463457820304 +593000 ekin = 14.2853778011465 | erot = 10.6838640494361 | epot = -125.899049747802 | etot = -100.929807897219 +594000 ekin = 14.2484623315 | erot = 11.3956366286547 | epot = -126.563145974947 | etot = -100.919047014793 +595000 ekin = 14.5432468578032 | erot = 11.5096332395875 | epot = -127.31254003686 | etot = -101.259659939469 +596000 ekin = 15.7004738515543 | erot = 13.9287180268694 | epot = -128.285375863105 | etot = -98.6561839846811 +597000 ekin = 15.9594818135511 | erot = 16.6195679021881 | epot = -129.261139197126 | etot = -96.682089481387 +598000 ekin = 15.688947247649 | erot = 17.7915161364841 | epot = -130.157771281092 | etot = -96.6773078969585 +599000 ekin = 15.3794249114834 | erot = 15.7367004273062 | epot = -130.695250974136 | etot = -99.5791256353462 +600000 ekin = 14.9121548743718 | erot = 17.8944679163932 | epot = -130.884266476227 | etot = -98.0776436854616 +601000 ekin = 14.5733848977638 | erot = 16.7424040931935 | epot = -130.766918234694 | etot = -99.451129243737 +602000 ekin = 14.0065213221307 | erot = 16.001016861689 | epot = -130.525185821509 | etot = -100.517647637689 +603000 ekin = 13.1967928818603 | erot = 16.4154887990088 | epot = -130.236290569545 | etot = -100.624008888676 +604000 ekin = 12.3311914650794 | erot = 15.6969694775336 | epot = -129.841852174415 | etot = -101.813691231802 +605000 ekin = 12.0612301148609 | erot = 19.0702073568416 | epot = -129.265530748919 | etot = -98.1340932772164 +606000 ekin = 11.588475893498 | erot = 18.6236027196818 | epot = -128.561179687128 | etot = -98.349101073948 +607000 ekin = 11.7321101978434 | erot = 16.9146116711412 | epot = -127.723815602833 | etot = -99.0770937338486 +608000 ekin = 11.3658517138785 | erot = 17.8261844157427 | epot = -126.863647516403 | etot = -97.6716113867816 +609000 ekin = 10.6556809697065 | erot = 20.6644350673316 | epot = -125.950421629035 | etot = -94.6303055919974 +610000 ekin = 10.7853361626725 | erot = 21.6050204002385 | epot = -125.00400963072 | etot = -92.6136530678089 +611000 ekin = 11.1706200435126 | erot = 21.0454340328635 | epot = -124.143633036291 | etot = -91.9275789599151 +612000 ekin = 11.7961607726653 | erot = 19.8808360682819 | epot = -123.303763137073 | etot = -91.6267662961261 +613000 ekin = 12.2790441909626 | erot = 18.1523884321779 | epot = -122.55853939467 | etot = -92.1271067715296 +614000 ekin = 12.3418202948158 | erot = 16.0522193746511 | epot = -122.154911138626 | etot = -93.7608714691587 +615000 ekin = 13.0138767109882 | erot = 15.7976520852059 | epot = -122.104539054864 | etot = -93.2930102586696 +616000 ekin = 13.1684757155919 | erot = 14.2607383451312 | epot = -122.282441526308 | etot = -94.8532274655853 +617000 ekin = 13.6404132275008 | erot = 11.794659359218 | epot = -122.517742746132 | etot = -97.0826701594137 +618000 ekin = 13.6659084124786 | erot = 11.759331412587 | epot = -123.061651867184 | etot = -97.6364120421179 +619000 ekin = 14.6065145093282 | erot = 14.7511017433686 | epot = -123.748631170987 | etot = -94.3910149182907 +620000 ekin = 15.50054373939 | erot = 16.0987287820653 | epot = -124.593446193433 | etot = -92.9941736719774 +621000 ekin = 16.3423395899253 | erot = 16.5059806267673 | epot = -125.362014843738 | etot = -92.513694627045 +622000 ekin = 16.5005311105408 | erot = 17.6619817448939 | epot = -126.010027927038 | etot = -91.8475150716028 +623000 ekin = 16.9173697080473 | erot = 16.9196411258518 | epot = -126.526201775063 | etot = -92.6891909411641 +624000 ekin = 16.8630691072179 | erot = 16.4004847277849 | epot = -126.768008337096 | etot = -93.5044545020931 +625000 ekin = 17.4512664612524 | erot = 16.0587940917397 | epot = -126.935422339869 | etot = -93.4253617868772 +626000 ekin = 17.2936665728482 | erot = 15.3128836830613 | epot = -127.037669686934 | etot = -94.4311194310244 +627000 ekin = 17.4654693594244 | erot = 14.8142528789145 | epot = -127.145731848601 | etot = -94.8660096102618 +628000 ekin = 17.5818742341078 | erot = 15.9486246522772 | epot = -127.148364769085 | etot = -93.6178658826997 +629000 ekin = 18.0834611662905 | erot = 14.6756355733634 | epot = -126.952323014996 | etot = -94.1932262753423 +630000 ekin = 17.8840995792684 | erot = 13.401205848584 | epot = -126.678532269084 | etot = -95.3932268412314 +631000 ekin = 18.1935296729536 | erot = 12.4502314489952 | epot = -126.440360181863 | etot = -95.7965990599137 +632000 ekin = 18.9221681447056 | erot = 11.8661552902894 | epot = -126.441308644557 | etot = -95.6529852095616 +633000 ekin = 19.2113067946158 | erot = 13.1594397129498 | epot = -126.706742517594 | etot = -94.3359960100281 +634000 ekin = 20.3301717379256 | erot = 12.4235710364728 | epot = -127.043793535812 | etot = -94.2900507614131 +635000 ekin = 20.7759513247257 | erot = 12.3714841432956 | epot = -127.372941120786 | etot = -94.2255056527646 +636000 ekin = 20.7687696611453 | erot = 12.8074006314596 | epot = -127.520085768786 | etot = -93.9439154761807 +637000 ekin = 21.1093142137652 | erot = 12.4841738790966 | epot = -127.569514049459 | etot = -93.9760259565968 +638000 ekin = 21.1020473669491 | erot = 12.702087177402 | epot = -127.554195141098 | etot = -93.7500605967471 +639000 ekin = 21.0577266467998 | erot = 12.7003005444012 | epot = -127.63753643133 | etot = -93.8795092401288 +640000 ekin = 21.3937406740469 | erot = 12.4472064696826 | epot = -127.682435047445 | etot = -93.8414879037152 +641000 ekin = 21.4216186865483 | erot = 12.3631944402938 | epot = -127.552900136034 | etot = -93.7680870091921 +642000 ekin = 20.4367389932093 | erot = 14.1541808544319 | epot = -127.30152366589 | etot = -92.7106038182489 +643000 ekin = 20.2979377082655 | erot = 15.0024944362832 | epot = -126.889326829062 | etot = -91.5888946845129 +644000 ekin = 20.2058489999334 | erot = 15.491031004524 | epot = -126.334551618194 | etot = -90.6376716137364 +645000 ekin = 18.9169718743869 | erot = 15.6969515425462 | epot = -125.546440489333 | etot = -90.9325170723995 +646000 ekin = 17.4657002730335 | erot = 15.7137371606576 | epot = -124.573135958619 | etot = -91.3936985249283 +647000 ekin = 16.2686752311563 | erot = 16.1291056474252 | epot = -123.636469263527 | etot = -91.2386883849459 +648000 ekin = 14.6234867914952 | erot = 15.1988644086656 | epot = -122.221359701124 | etot = -92.3990085009632 +649000 ekin = 13.9765767464104 | erot = 14.3359749226089 | epot = -122.017908102962 | etot = -93.7053564339431 +650000 ekin = 13.3083593767564 | erot = 13.3294571145747 | epot = -121.878888386605 | etot = -95.2410718952743 +651000 ekin = 13.2481271072517 | erot = 13.6096229918074 | epot = -121.877302511337 | etot = -95.0195524122776 +652000 ekin = 13.358235640095 | erot = 12.2956271119863 | epot = -122.107622041216 | etot = -96.4537592891344 +653000 ekin = 13.2134408727768 | erot = 12.144377852402 | epot = -122.525474643612 | etot = -97.1676559184336 +654000 ekin = 13.6401865133442 | erot = 12.1024105437077 | epot = -123.091177034103 | etot = -97.3485799770511 +655000 ekin = 14.1382388158376 | erot = 11.3185588850676 | epot = -123.754996028194 | etot = -98.2981983272888 +656000 ekin = 15.3589393726188 | erot = 11.7208375803217 | epot = -124.424910472245 | etot = -97.3451335193042 +657000 ekin = 15.985407864231 | erot = 11.40551206666 | epot = -125.026173045199 | etot = -97.6352531143076 +658000 ekin = 15.9208719205986 | erot = 10.5063118388263 | epot = -125.492025652596 | etot = -99.0648418931712 +659000 ekin = 15.4034330423769 | erot = 7.98268499567967 | epot = -125.846077304125 | etot = -102.459959266068 +660000 ekin = 15.8957184486827 | erot = 7.3209534339452 | epot = -126.090355322523 | etot = -102.873683439896 +661000 ekin = 16.0994929831095 | erot = 6.89812040768852 | epot = -126.301291213824 | etot = -103.303677823026 +662000 ekin = 16.037777694708 | erot = 7.39356761966682 | epot = -126.596997952833 | etot = -103.165652638458 +663000 ekin = 16.2514079166258 | erot = 8.77356221161054 | epot = -126.93775348304 | etot = -101.912783354803 +664000 ekin = 16.6901738665476 | erot = 11.4459754779044 | epot = -127.179645052808 | etot = -99.0434957083556 +665000 ekin = 16.5168554988859 | erot = 12.4360899934879 | epot = -127.289193251941 | etot = -98.3362477595674 +666000 ekin = 16.4595059120294 | erot = 12.353053219114 | epot = -127.360757310456 | etot = -98.5481981793122 +667000 ekin = 16.4576302978905 | erot = 10.6184216922781 | epot = -127.296116321961 | etot = -100.220064331792 +668000 ekin = 16.2951279848706 | erot = 11.6399446274125 | epot = -127.06763280924 | etot = -99.1325601969572 +669000 ekin = 15.6309971924969 | erot = 10.9248518784648 | epot = -126.782455817663 | etot = -100.226606746701 +670000 ekin = 14.69938651138 | erot = 10.2971128796956 | epot = -126.574920158785 | etot = -101.57842076771 +671000 ekin = 14.2333953046718 | erot = 10.2958943118339 | epot = -126.494167399866 | etot = -101.96487778336 +672000 ekin = 14.0074824420819 | erot = 12.0298112037107 | epot = -126.517420140033 | etot = -100.48012649424 +673000 ekin = 13.8132378029881 | erot = 13.3257004951971 | epot = -126.699790731221 | etot = -99.5608524330355 +674000 ekin = 14.3310730802634 | erot = 14.2903823669966 | epot = -126.887224692459 | etot = -98.2657692451993 +675000 ekin = 14.094285780631 | erot = 14.2041424258065 | epot = -127.072500358167 | etot = -98.7740721517297 +676000 ekin = 13.8809716162165 | erot = 14.7571704853675 | epot = -127.244568591992 | etot = -98.6064264904077 +677000 ekin = 13.4750319734461 | erot = 15.8989890896798 | epot = -127.406610822491 | etot = -98.0325897593653 +678000 ekin = 13.204536716915 | erot = 17.060711912575 | epot = -127.537901226718 | etot = -97.2726525972281 +679000 ekin = 13.5094667548578 | erot = 15.8485162061999 | epot = -127.492441090116 | etot = -98.1344581290587 +680000 ekin = 13.7317758530289 | erot = 16.6403654355717 | epot = -127.328352212677 | etot = -96.9562109240759 +681000 ekin = 13.7420697940313 | erot = 16.3253050798175 | epot = -127.033355132541 | etot = -96.9659802586922 +682000 ekin = 13.8865876794374 | erot = 14.1705397429866 | epot = -126.713856182991 | etot = -98.6567287605673 +683000 ekin = 14.1539214405653 | erot = 14.3580474340757 | epot = -126.316182701513 | etot = -97.8042138268716 +684000 ekin = 14.9114202003918 | erot = 13.098285055507 | epot = -125.836001617955 | etot = -97.8262963620566 +685000 ekin = 15.6544076621281 | erot = 11.76351824854 | epot = -125.419422292015 | etot = -98.0014963813465 +686000 ekin = 16.1073557341363 | erot = 9.79708868574903 | epot = -125.048475203594 | etot = -99.1440307837083 +687000 ekin = 16.5128176144743 | erot = 9.40698642310967 | epot = -124.806005792176 | etot = -98.8862017545918 +688000 ekin = 15.9944086012455 | erot = 7.89646425166629 | epot = -124.924212239256 | etot = -101.033339386344 +689000 ekin = 16.2230834947296 | erot = 8.55340876385102 | epot = -125.169534908068 | etot = -100.393042649488 +690000 ekin = 16.7878666602026 | erot = 10.2864631449479 | epot = -125.473510294471 | etot = -98.3991804893207 +691000 ekin = 17.8806968640178 | erot = 10.4556964351401 | epot = -125.769184514249 | etot = -97.4327912150911 +692000 ekin = 18.0381729758976 | erot = 11.8035409722969 | epot = -126.182960500285 | etot = -96.3412465520901 +693000 ekin = 18.1893971688534 | erot = 10.8893717674973 | epot = -126.682628911312 | etot = -97.6038599749618 +694000 ekin = 18.0024663245898 | erot = 9.63008190809017 | epot = -127.134149566016 | etot = -99.5016013333359 +695000 ekin = 17.9106177585088 | erot = 9.38908818759556 | epot = -127.458855842113 | etot = -100.159149896008 +696000 ekin = 18.8015538407413 | erot = 11.3106121967171 | epot = -127.951593054122 | etot = -97.8394270166638 +697000 ekin = 19.6151462844322 | erot = 11.749803807872 | epot = -128.248456377438 | etot = -96.883506285134 +698000 ekin = 19.9817732592184 | erot = 11.9234805546314 | epot = -128.37723140647 | etot = -96.4719775926202 +699000 ekin = 20.492332894368 | erot = 10.3463897474668 | epot = -128.344722500898 | etot = -97.5059998590627 +700000 ekin = 20.3061292470497 | erot = 10.4871647814256 | epot = -128.166934219072 | etot = -97.3736401905967 +701000 ekin = 20.435163166204 | erot = 11.9667131012207 | epot = -127.987082299128 | etot = -95.5852060317033 +702000 ekin = 19.6138488562644 | erot = 11.5598664205714 | epot = -127.589391748164 | etot = -96.4156764713278 +703000 ekin = 18.9781269955423 | erot = 11.1471421540445 | epot = -126.963232468615 | etot = -96.8379633190278 +704000 ekin = 18.1895189194246 | erot = 11.7320537727523 | epot = -126.181700585601 | etot = -96.2601278934237 +705000 ekin = 17.3387627788471 | erot = 10.3965571086159 | epot = -125.378399726584 | etot = -97.6430798391206 +706000 ekin = 16.8701199797021 | erot = 9.80258033004247 | epot = -124.55810673811 | etot = -97.8854064283659 +707000 ekin = 16.0344125792805 | erot = 11.7975795061599 | epot = -123.690865123956 | etot = -95.8588730385155 +708000 ekin = 15.1770953189152 | erot = 13.3872681988452 | epot = -122.798269998057 | etot = -94.2339064802965 +709000 ekin = 14.8566591653084 | erot = 14.7625175527179 | epot = -122.05398638328 | etot = -92.4348096652534 +710000 ekin = 14.2446306961825 | erot = 13.499675207948 | epot = -121.547927750292 | etot = -93.8036218461613 +711000 ekin = 13.8799285650757 | erot = 13.7967609326213 | epot = -121.127667714037 | etot = -93.4509782163402 +712000 ekin = 13.6766438887429 | erot = 14.2325414606922 | epot = -120.791432236364 | etot = -92.8822468869287 +713000 ekin = 12.6318627072834 | erot = 15.1001018154683 | epot = -120.505163197108 | etot = -92.7731986743563 +714000 ekin = 12.2169341685705 | erot = 15.7110047543937 | epot = -120.164867442063 | etot = -92.2369285190987 +715000 ekin = 12.0354978004268 | erot = 14.9480388272421 | epot = -119.896822435967 | etot = -92.9132858082978 +716000 ekin = 12.1247018323357 | erot = 15.009272360407 | epot = -119.754186634337 | etot = -92.6202124415946 +717000 ekin = 12.4339332759081 | erot = 14.689545190185 | epot = -119.773695307702 | etot = -92.6502168416085 +718000 ekin = 12.5421685656907 | erot = 15.4913269347027 | epot = -119.995216958968 | etot = -91.9617214585742 +719000 ekin = 12.8745846399692 | erot = 15.8452687118538 | epot = -120.323092184334 | etot = -91.603238832511 +720000 ekin = 13.1266740751758 | erot = 16.314705230934 | epot = -120.747951420241 | etot = -91.3065721141314 +721000 ekin = 13.684105405114 | erot = 17.0704798955969 | epot = -121.389101633572 | etot = -90.6345163328612 +722000 ekin = 14.1310987124484 | erot = 17.0813242672828 | epot = -122.028449574819 | etot = -90.816026595088 +723000 ekin = 14.1807761691476 | erot = 17.6983672283012 | epot = -122.518415688138 | etot = -90.6392722906893 +724000 ekin = 13.9119763497037 | erot = 16.3061756159374 | epot = -122.913742356855 | etot = -92.6955903912141 +725000 ekin = 15.1341788655366 | erot = 16.6282425691433 | epot = -123.267617609515 | etot = -91.5051961748353 +726000 ekin = 15.7434651230328 | erot = 15.6799305516657 | epot = -123.519615991063 | etot = -92.0962203163648 +727000 ekin = 16.5696277513306 | erot = 15.7761828983799 | epot = -123.813517978553 | etot = -91.4677073288423 +728000 ekin = 17.138358866264 | erot = 15.5397944494481 | epot = -124.189446555112 | etot = -91.5112932394 +729000 ekin = 17.8475719432623 | erot = 16.1340960775738 | epot = -124.63939303385 | etot = -90.6577250130135 +730000 ekin = 17.9540212549384 | erot = 16.601310674205 | epot = -125.140051021056 | etot = -90.5847190919131 +731000 ekin = 17.8190386197637 | erot = 17.4167233026914 | epot = -125.555205239652 | etot = -90.319443317197 +732000 ekin = 17.2392386833352 | erot = 15.3434972818983 | epot = -125.913671040018 | etot = -93.3309350747848 +733000 ekin = 17.3863226785689 | erot = 17.3727666834628 | epot = -126.113198330789 | etot = -91.3541089687574 +734000 ekin = 16.9660772739466 | erot = 19.7067074835036 | epot = -126.119820702024 | etot = -89.4470359445737 +735000 ekin = 17.2099696362347 | erot = 19.0860025980318 | epot = -125.998538986046 | etot = -89.7025667517794 +736000 ekin = 16.9363715030583 | erot = 20.5976147990406 | epot = -125.618325716769 | etot = -88.0843394146702 +737000 ekin = 16.2608237238847 | erot = 19.8522799516617 | epot = -125.100604184481 | etot = -88.9875005089344 +738000 ekin = 15.395982158947 | erot = 19.9411959356938 | epot = -124.604460889069 | etot = -89.2672827944282 +739000 ekin = 14.705870676325 | erot = 20.6458397755629 | epot = -124.153094104811 | etot = -88.8013836529227 +740000 ekin = 14.2784412741685 | erot = 20.2601951811175 | epot = -123.677002537444 | etot = -89.1383660821579 +741000 ekin = 13.4955390829594 | erot = 19.3311277036108 | epot = -123.387705919687 | etot = -90.5610391331166 +742000 ekin = 12.8179361413291 | erot = 19.5336860011407 | epot = -123.151449993436 | etot = -90.7998278509665 +743000 ekin = 13.0337014652775 | erot = 17.9841020922867 | epot = -123.012673897736 | etot = -91.9948703401715 +744000 ekin = 12.9813980961597 | erot = 17.726056879389 | epot = -122.916848685485 | etot = -92.2093937099368 +745000 ekin = 13.5311464037343 | erot = 18.1177531188692 | epot = -122.901549018525 | etot = -91.2526494959215 +746000 ekin = 13.5919703939618 | erot = 19.0832740150976 | epot = -123.101419465854 | etot = -90.4261750567945 +747000 ekin = 14.1077674474257 | erot = 17.8226275034512 | epot = -123.58081022616 | etot = -91.650415275283 +748000 ekin = 14.6621453024792 | erot = 17.8312525621379 | epot = -124.112503040582 | etot = -91.6191051759652 +749000 ekin = 15.4518977431962 | erot = 15.7096412244856 | epot = -124.687395203896 | etot = -93.5258562362144 +750000 ekin = 16.1563893654211 | erot = 13.965149665533 | epot = -125.277204558046 | etot = -95.1556655270914 +751000 ekin = 16.2747342933903 | erot = 12.6977317580505 | epot = -125.831806887125 | etot = -96.8593408356843 +752000 ekin = 17.7056563013116 | erot = 13.3824566508439 | epot = -126.411836163195 | etot = -95.3237232110397 +753000 ekin = 17.9854792842255 | erot = 14.8922469505158 | epot = -126.873651180785 | etot = -93.9959249460439 +754000 ekin = 18.5318903204323 | erot = 15.9226115000986 | epot = -127.346494571583 | etot = -92.8919927510522 +755000 ekin = 18.5931261934923 | erot = 13.6718413880936 | epot = -127.742440326195 | etot = -95.4774727446087 +756000 ekin = 18.8286764442108 | erot = 13.0137069564827 | epot = -128.191128040948 | etot = -96.3487446402544 +757000 ekin = 19.4913070071007 | erot = 14.5250853074874 | epot = -128.69789103348 | etot = -94.6814987188918 +758000 ekin = 19.6942603476018 | erot = 14.5104088574756 | epot = -128.979041245958 | etot = -94.7743720408807 +759000 ekin = 18.9325456706996 | erot = 15.1874719906816 | epot = -129.125230915994 | etot = -95.0052132546124 +760000 ekin = 18.9065789818531 | erot = 14.2503021689044 | epot = -129.446059212486 | etot = -96.2891780617282 +761000 ekin = 18.357314022554 | erot = 14.1498937701025 | epot = -129.843841819257 | etot = -97.3366340266 +762000 ekin = 17.9187526439542 | erot = 15.5059590298861 | epot = -130.296359700542 | etot = -96.871648026702 +763000 ekin = 18.7690798800428 | erot = 16.014839272894 | epot = -130.770463803987 | etot = -95.9865446510507 +764000 ekin = 18.8778219119189 | erot = 16.8467266459808 | epot = -131.242851353872 | etot = -95.5183027959724 +765000 ekin = 19.2932441905361 | erot = 18.6166335931794 | epot = -131.514072102331 | etot = -93.6041943186153 +766000 ekin = 19.3126668142697 | erot = 19.7805756720901 | epot = -131.43720495817 | etot = -92.3439624718106 +767000 ekin = 18.8380931693496 | erot = 21.0359980279622 | epot = -131.01637172035 | etot = -91.1422805230381 +768000 ekin = 19.1261539279865 | erot = 20.0058132628391 | epot = -130.383371663231 | etot = -91.2514044724058 +769000 ekin = 18.6658010875798 | erot = 19.8194697215686 | epot = -129.737136131356 | etot = -91.2518653222079 +770000 ekin = 18.6690643877456 | erot = 18.6699378990226 | epot = -129.178488323658 | etot = -91.8394860368895 +771000 ekin = 18.410622704207 | erot = 19.2525778618946 | epot = -128.676630708693 | etot = -91.0134301425919 +772000 ekin = 17.9707250637436 | erot = 17.4114938226956 | epot = -128.261442222035 | etot = -92.8792233355954 +773000 ekin = 17.668312511817 | erot = 17.2569733842433 | epot = -127.87672080999 | etot = -92.9514349139299 +774000 ekin = 17.5550764279839 | erot = 17.4864657435421 | epot = -127.411445006413 | etot = -92.3699028348866 +775000 ekin = 16.8879188430506 | erot = 17.4941622737562 | epot = -127.021017099921 | etot = -92.6389359831145 +776000 ekin = 16.149138831663 | erot = 17.7923322373362 | epot = -126.516975486605 | etot = -92.5755044176057 +777000 ekin = 15.1959987806213 | erot = 16.1719415713515 | epot = -125.8152015468 | etot = -94.4472611948275 +778000 ekin = 14.786810923737 | erot = 12.6586337347389 | epot = -125.146947022063 | etot = -97.7015023635874 +779000 ekin = 14.2187642913764 | erot = 13.6699008100759 | epot = -124.725151042076 | etot = -96.8364859406241 +780000 ekin = 14.1033477025239 | erot = 13.5818589500756 | epot = -124.366246202707 | etot = -96.6810395501076 +781000 ekin = 14.0036276712943 | erot = 13.429175819281 | epot = -124.2212179265 | etot = -96.7884144359251 +782000 ekin = 13.6399725569131 | erot = 12.8638840023592 | epot = -124.177097664268 | etot = -97.6732411049952 +783000 ekin = 13.0983004720875 | erot = 13.566823921084 | epot = -124.330009413018 | etot = -97.6648850198466 +784000 ekin = 12.4232195977069 | erot = 11.7074204511651 | epot = -124.477486844109 | etot = -100.346846795237 +785000 ekin = 12.6954370989424 | erot = 13.3412967612961 | epot = -124.489174891303 | etot = -98.4524410310646 +786000 ekin = 12.2307499602112 | erot = 13.8135463793774 | epot = -124.607122728393 | etot = -98.5628263888048 +787000 ekin = 12.9182869507333 | erot = 13.7218969143707 | epot = -124.82074195056 | etot = -98.1805580854555 +788000 ekin = 13.4238850106927 | erot = 14.1597856773729 | epot = -124.981729531598 | etot = -97.3980588435328 +789000 ekin = 13.2661219147002 | erot = 14.5207070846773 | epot = -125.006998351316 | etot = -97.2201693519387 +790000 ekin = 12.8103412181899 | erot = 17.5755134448426 | epot = -124.942134130136 | etot = -94.5562794671033 +791000 ekin = 12.4503556199692 | erot = 15.5554751941819 | epot = -124.907713394743 | etot = -96.9018825805917 +792000 ekin = 12.6341647652668 | erot = 15.3773249490151 | epot = -125.076595546113 | etot = -97.0651058318309 +793000 ekin = 11.9211100918306 | erot = 16.594091911106 | epot = -125.36944866716 | etot = -96.8542466642231 +794000 ekin = 11.8716704242785 | erot = 14.9353222436754 | epot = -125.573829477738 | etot = -98.7668368097843 +795000 ekin = 12.1403447469577 | erot = 16.5574574396309 | epot = -125.644718200753 | etot = -96.9469160141647 +796000 ekin = 12.0508168262995 | erot = 17.0511498916366 | epot = -125.700608016834 | etot = -96.5986412988983 +797000 ekin = 12.1520050891335 | erot = 16.128920079796 | epot = -125.674769253062 | etot = -97.3938440841321 +798000 ekin = 12.3308917777312 | erot = 15.4742322486099 | epot = -125.711203292271 | etot = -97.9060792659298 +799000 ekin = 12.5178294841378 | erot = 16.3497571956463 | epot = -125.794626964222 | etot = -96.9270402844375 +800000 ekin = 12.6713482903998 | erot = 13.202533976495 | epot = -125.904877500219 | etot = -100.030995233325 +801000 ekin = 12.6154758346025 | erot = 11.5014919425152 | epot = -126.041796456651 | etot = -101.924828679534 +802000 ekin = 12.6238778653705 | erot = 10.2109491974381 | epot = -126.141542234256 | etot = -103.306715171448 +803000 ekin = 12.3228292352108 | erot = 10.6792462756005 | epot = -126.208089431358 | etot = -103.206013920547 +804000 ekin = 12.5796728130751 | erot = 11.4079850056355 | epot = -126.326223101459 | etot = -102.338565282748 +805000 ekin = 12.8287970064896 | erot = 10.5858632741758 | epot = -126.474664523595 | etot = -103.06000424293 +806000 ekin = 13.5426071599717 | erot = 10.3031635227289 | epot = -126.568461827122 | etot = -102.722691144422 +807000 ekin = 13.6641628242498 | erot = 11.894558785332 | epot = -126.710354739398 | etot = -101.151633129816 +808000 ekin = 13.7737479148123 | erot = 12.8123896822599 | epot = -126.952137635789 | etot = -100.366000038717 +809000 ekin = 13.8236121531522 | erot = 13.940446337396 | epot = -127.144137739466 | etot = -99.3800792489183 +810000 ekin = 13.8892027423549 | erot = 13.3573940141124 | epot = -127.193427372693 | etot = -99.9468306162262 +811000 ekin = 13.9170128477122 | erot = 13.7476753490713 | epot = -127.161895550113 | etot = -99.4972073533294 +812000 ekin = 13.1409444391207 | erot = 14.0746090292756 | epot = -127.107311796194 | etot = -99.8917583277978 +813000 ekin = 12.861860574227 | erot = 15.0729933760634 | epot = -127.043075399173 | etot = -99.1082214488824 +814000 ekin = 12.6027576815133 | erot = 15.0392034414281 | epot = -126.907309882891 | etot = -99.26534875995 +815000 ekin = 11.932259654768 | erot = 14.3636897347259 | epot = -126.761432515165 | etot = -100.465483125671 +816000 ekin = 11.35075067959 | erot = 15.5560736114922 | epot = -126.427811274938 | etot = -99.5209869838557 +817000 ekin = 11.2250532397345 | erot = 16.5114599555 | epot = -125.931392843433 | etot = -98.1948796481981 +818000 ekin = 11.0166156367548 | erot = 14.9446469024182 | epot = -125.272330201453 | etot = -99.3110676622805 +819000 ekin = 10.4891738590362 | erot = 16.8855170161758 | epot = -124.371608618457 | etot = -96.9969177432447 +820000 ekin = 10.0266779480879 | erot = 15.7489287908868 | epot = -123.364387874826 | etot = -97.5887811358512 +821000 ekin = 9.90657065780812 | erot = 13.782557974274 | epot = -122.301487334186 | etot = -98.6123587021042 +822000 ekin = 9.87134803404449 | erot = 11.9174872098548 | epot = -121.320354205487 | etot = -99.5315189615877 +823000 ekin = 9.68561032590535 | erot = 9.88574499255545 | epot = -120.422926439408 | etot = -100.851571120948 +824000 ekin = 9.73229013784877 | erot = 10.4633128468899 | epot = -119.699012418505 | etot = -99.5034094337664 +825000 ekin = 9.77876624873007 | erot = 9.68820614527644 | epot = -119.182494546292 | etot = -99.7155221522856 +826000 ekin = 10.1812729286607 | erot = 10.0849550346518 | epot = -118.955325380313 | etot = -98.6890974170011 +827000 ekin = 10.3909867160541 | erot = 11.6016996678967 | epot = -118.985615028296 | etot = -96.9929286443447 +828000 ekin = 10.1585262669409 | erot = 11.3769970039739 | epot = -119.165438228199 | etot = -97.6299149572841 +829000 ekin = 10.5758781643912 | erot = 11.1331031160895 | epot = -119.552009195897 | etot = -97.8430279154163 +830000 ekin = 11.6245431427055 | erot = 11.2796233624081 | epot = -120.103068304228 | etot = -97.1989017991147 +831000 ekin = 12.1645312798119 | erot = 13.0609005527371 | epot = -120.676246029456 | etot = -95.4508141969068 +832000 ekin = 12.0364232066511 | erot = 11.8977492689015 | epot = -121.145022809283 | etot = -97.2108503337307 +833000 ekin = 12.0625993978253 | erot = 12.4878031430518 | epot = -121.624112083074 | etot = -97.0737095421967 +834000 ekin = 11.738654867677 | erot = 12.0283352663614 | epot = -122.076869833623 | etot = -98.309879699585 +835000 ekin = 12.1533002116761 | erot = 10.7471234721626 | epot = -122.470028838848 | etot = -99.5696051550088 +836000 ekin = 12.5678679536299 | erot = 12.5608164431231 | epot = -122.752318094076 | etot = -97.6236336973225 +837000 ekin = 12.677979505358 | erot = 11.9274345095503 | epot = -122.960119628142 | etot = -98.3547056132339 +838000 ekin = 12.5547346979377 | erot = 11.81726541959 | epot = -122.834139956595 | etot = -98.462139839067 +839000 ekin = 12.9964099328755 | erot = 11.5179860497468 | epot = -122.876448848946 | etot = -98.362052866324 +840000 ekin = 13.7833088925338 | erot = 12.8913873957153 | epot = -123.217054126157 | etot = -96.5423578379081 +841000 ekin = 14.4884957751375 | erot = 14.4360444698798 | epot = -123.550011332138 | etot = -94.6254710871206 +842000 ekin = 15.4273410820542 | erot = 15.6028234764419 | epot = -124.140325672202 | etot = -93.1101611137059 +843000 ekin = 15.8829421770905 | erot = 14.8221341991371 | epot = -124.697151795124 | etot = -93.9920754188959 +844000 ekin = 15.6851680737013 | erot = 14.8897161686113 | epot = -125.333544173285 | etot = -94.7586599309723 +845000 ekin = 16.2227462471367 | erot = 14.5146274475107 | epot = -126.136061332131 | etot = -95.3986876374833 +846000 ekin = 16.2721050163556 | erot = 15.9598001647269 | epot = -127.042147653036 | etot = -94.8102424719537 +847000 ekin = 16.4156424253392 | erot = 16.6073118228683 | epot = -127.9555275463 | etot = -94.9325732980929 +848000 ekin = 17.0271849056848 | erot = 16.3052790687785 | epot = -128.925218355557 | etot = -95.5927543810935 +849000 ekin = 17.3479512231277 | erot = 17.7687067215052 | epot = -129.684137598081 | etot = -94.5674796534479 +850000 ekin = 17.0482888853807 | erot = 17.8155859438296 | epot = -130.224252247721 | etot = -95.3603774185109 +851000 ekin = 16.3414840194608 | erot = 18.368119909927 | epot = -130.448061327052 | etot = -95.7384573976638 +852000 ekin = 16.5087616209338 | erot = 17.8733626297512 | epot = -130.233002313213 | etot = -95.8508780625277 +853000 ekin = 16.0022675586976 | erot = 17.3313707856007 | epot = -129.605040671187 | etot = -96.2714023268884 +854000 ekin = 15.8481523640709 | erot = 17.3731469998314 | epot = -128.600740012967 | etot = -95.3794406490646 +855000 ekin = 15.387436296962 | erot = 15.9466424529339 | epot = -127.551417944733 | etot = -96.2173391948372 +856000 ekin = 15.3216011830485 | erot = 14.8576497992235 | epot = -126.542970444436 | etot = -96.3637194621644 +857000 ekin = 15.6611430156851 | erot = 14.2086867473805 | epot = -125.725807505588 | etot = -95.8559777425227 +858000 ekin = 16.3932774116906 | erot = 11.4783454458777 | epot = -125.124867641716 | etot = -97.2532447841477 +859000 ekin = 17.0067307957749 | erot = 9.41761591928337 | epot = -124.765767596223 | etot = -98.3414208811647 +860000 ekin = 17.6921921365598 | erot = 9.88679833635887 | epot = -124.629136018772 | etot = -97.050145545853 +861000 ekin = 18.1187426592769 | erot = 8.73673205883354 | epot = -124.79647020726 | etot = -97.9409954891494 +862000 ekin = 18.8404901657434 | erot = 8.93480913907133 | epot = -125.176719114941 | etot = -97.4014198101266 +863000 ekin = 19.3084808486405 | erot = 8.23780529858733 | epot = -125.665135114142 | etot = -98.1188489669144 +864000 ekin = 20.2764093504144 | erot = 7.93678261423435 | epot = -126.215520017963 | etot = -98.0023280533142 +865000 ekin = 20.4196574350482 | erot = 8.09429532393971 | epot = -126.83410889964 | etot = -98.3201561406524 +866000 ekin = 21.4829378213328 | erot = 7.80836492430302 | epot = -127.512429536164 | etot = -98.2211267905285 +867000 ekin = 21.4887610044054 | erot = 8.80868260679231 | epot = -128.170234943922 | etot = -97.8727913327241 +868000 ekin = 21.7142871399884 | erot = 9.47461659896558 | epot = -128.801589043361 | etot = -97.6126853044068 +869000 ekin = 22.1133192463801 | erot = 10.4861647920119 | epot = -129.339773073194 | etot = -96.7402890348025 +870000 ekin = 21.3481380448441 | erot = 10.9849989949219 | epot = -129.621309896878 | etot = -97.2881728571119 +871000 ekin = 21.9561325516446 | erot = 11.9062217793487 | epot = -129.651390924563 | etot = -95.7890365935695 +872000 ekin = 21.3076494139952 | erot = 13.2463283410523 | epot = -129.542988798125 | etot = -94.9890110430773 +873000 ekin = 21.4299739935353 | erot = 13.6544223896015 | epot = -129.320239107091 | etot = -94.2358427239545 +874000 ekin = 21.0794413188304 | erot = 14.573887219774 | epot = -128.942695133615 | etot = -93.2893665950108 +875000 ekin = 21.0103891922048 | erot = 12.0404980528645 | epot = -128.579828525644 | etot = -95.5289412805743 +876000 ekin = 21.7076508313671 | erot = 11.3031178905217 | epot = -128.188785450586 | etot = -95.178016728697 +877000 ekin = 22.2505358324156 | erot = 10.8996344937665 | epot = -127.77554615513 | etot = -94.6253758289478 +878000 ekin = 22.572764818179 | erot = 11.6318058014138 | epot = -127.562038418745 | etot = -93.3574677991519 +879000 ekin = 22.1079311271033 | erot = 10.4864160952736 | epot = -127.460772833857 | etot = -94.86642561148 +880000 ekin = 21.2718493500246 | erot = 9.70252202565287 | epot = -127.364823607957 | etot = -96.3904522322797 +881000 ekin = 21.0257078575782 | erot = 10.5239361374153 | epot = -127.318073987713 | etot = -95.7684299927199 +882000 ekin = 20.2392286223341 | erot = 10.2655585469409 | epot = -127.115951248162 | etot = -96.6111640788866 +883000 ekin = 19.5926634763368 | erot = 11.4253835216275 | epot = -126.759123154987 | etot = -95.7410761570228 +884000 ekin = 18.6625603965092 | erot = 13.4817805374235 | epot = -126.32853647352 | etot = -94.1841955395878 +885000 ekin = 18.3180772659693 | erot = 12.8339022236605 | epot = -125.76497943843 | etot = -94.6129999488002 +886000 ekin = 18.0055736451768 | erot = 12.7961277363815 | epot = -124.967201184612 | etot = -94.1654998030538 +887000 ekin = 17.2515521488208 | erot = 11.921264571434 | epot = -124.125696183328 | etot = -94.9528794630729 +888000 ekin = 16.669360516195 | erot = 10.2996806839265 | epot = -123.53691035064 | etot = -96.567869150518 +889000 ekin = 15.4931021055659 | erot = 9.82818731105444 | epot = -123.080632734892 | etot = -97.7593433182714 +890000 ekin = 14.9536491761315 | erot = 9.74388242695765 | epot = -122.961194614762 | etot = -98.2636630116728 +891000 ekin = 14.5563310250354 | erot = 9.84917133588156 | epot = -123.201631837732 | etot = -98.7961294768147 +892000 ekin = 13.9709003525822 | erot = 12.5475105338346 | epot = -123.552779811404 | etot = -97.0343689249869 +893000 ekin = 14.1046207703492 | erot = 12.373439335803 | epot = -124.022071734763 | etot = -97.5440116286107 +894000 ekin = 13.981746696699 | erot = 15.8133541008515 | epot = -124.398343032409 | etot = -94.603242234858 +895000 ekin = 14.1143634852376 | erot = 15.1396548037889 | epot = -124.822802398661 | etot = -95.5687841096345 +896000 ekin = 14.0610738017734 | erot = 17.0439053339517 | epot = -125.282135957 | etot = -94.1771568212749 +897000 ekin = 14.554483196482 | erot = 17.6238194381056 | epot = -125.827981585264 | etot = -93.6496789506765 +898000 ekin = 13.8598489512228 | erot = 18.4610583729181 | epot = -126.168315488213 | etot = -93.8474081640722 +899000 ekin = 14.3611073493965 | erot = 19.1793416697318 | epot = -126.303608654933 | etot = -92.7631596358049 +900000 ekin = 14.3464542297122 | erot = 16.2685406955579 | epot = -126.225999898658 | etot = -95.6110049733875 +901000 ekin = 13.7776566976285 | erot = 16.5370114462425 | epot = -125.99255384699 | etot = -95.6778857031195 +902000 ekin = 13.5149469908651 | erot = 15.4305114008538 | epot = -125.750366521606 | etot = -96.8049081298871 +903000 ekin = 13.5498164824643 | erot = 17.5583700285456 | epot = -125.602965520456 | etot = -94.4947790094465 +904000 ekin = 14.1246403611212 | erot = 16.0173961512998 | epot = -125.453101757115 | etot = -95.3110652446938 +905000 ekin = 14.7155252784859 | erot = 17.1334668002383 | epot = -125.318768904924 | etot = -93.4697768261996 +906000 ekin = 13.6449023583548 | erot = 17.2893304116319 | epot = -125.134598551714 | etot = -94.2003657817277 +907000 ekin = 13.258248010078 | erot = 16.5831560416574 | epot = -124.910757681878 | etot = -95.0693536301426 +908000 ekin = 13.0302975650094 | erot = 18.748025713544 | epot = -124.697496883562 | etot = -92.9191736050091 +909000 ekin = 13.1334637854215 | erot = 19.844384931098 | epot = -124.348428326159 | etot = -91.3705796096396 +910000 ekin = 13.5289931510912 | erot = 18.5450660023685 | epot = -123.892710718617 | etot = -91.8186515651572 +911000 ekin = 14.2919545718934 | erot = 17.1538732996284 | epot = -123.389698231818 | etot = -91.9438703602961 +912000 ekin = 13.7316439249099 | erot = 16.1052160616744 | epot = -122.918030498883 | etot = -93.0811705122983 +913000 ekin = 13.9397771675513 | erot = 16.2424107966852 | epot = -122.557278020844 | etot = -92.3750900566078 +914000 ekin = 13.7487442078575 | erot = 13.1532318785282 | epot = -122.329080940675 | etot = -95.4271048542896 +915000 ekin = 13.7308329605517 | erot = 13.5814252587633 | epot = -122.054538980737 | etot = -94.7422807614216 +916000 ekin = 14.5378379517964 | erot = 13.8074853537405 | epot = -121.874760027857 | etot = -93.5294367223197 +917000 ekin = 13.8431749616253 | erot = 13.2096929957287 | epot = -121.812134503636 | etot = -94.7592665462817 +918000 ekin = 13.7991607789687 | erot = 13.9584156708955 | epot = -121.777032791736 | etot = -94.019456341872 +919000 ekin = 13.9743107003906 | erot = 11.376480734218 | epot = -121.787941690802 | etot = -96.4371502561935 +920000 ekin = 14.1537578645617 | erot = 11.8912414462999 | epot = -121.736720902431 | etot = -95.6917215915691 +921000 ekin = 14.5103068743731 | erot = 11.7030743823452 | epot = -121.859562953019 | etot = -95.6461816963007 +922000 ekin = 15.5087906706467 | erot = 11.7650182755899 | epot = -122.052783976836 | etot = -94.7789750305991 +923000 ekin = 15.824540725833 | erot = 11.7429828112815 | epot = -122.321689800206 | etot = -94.7541662630917 +924000 ekin = 16.2118457578851 | erot = 11.4735610997044 | epot = -122.573723642788 | etot = -94.8883167851983 +925000 ekin = 15.7157898733479 | erot = 13.0287931438615 | epot = -122.870813777107 | etot = -94.1262307598975 +926000 ekin = 15.8232662824047 | erot = 12.4206741941128 | epot = -123.323478856275 | etot = -95.0795383797571 +927000 ekin = 16.0403094126387 | erot = 12.0428568481805 | epot = -123.785857340744 | etot = -95.7026910799247 +928000 ekin = 16.7772842109268 | erot = 12.7546635307638 | epot = -124.204094957598 | etot = -94.6721472159076 +929000 ekin = 17.5790100261127 | erot = 16.160558685576 | epot = -124.581498626405 | etot = -90.841929914716 +930000 ekin = 17.5365546397933 | erot = 17.0813652056986 | epot = -124.910877261319 | etot = -90.2929574158269 +931000 ekin = 17.7834886521176 | erot = 17.9815360577043 | epot = -125.205802574187 | etot = -89.440777864365 +932000 ekin = 18.2619260856899 | erot = 16.5368653969913 | epot = -125.376038848337 | etot = -90.5772473656554 +933000 ekin = 18.3152840467822 | erot = 18.5416609167158 | epot = -125.463928469439 | etot = -88.6069835059413 +934000 ekin = 19.2078803403977 | erot = 18.5161844650513 | epot = -125.375129068137 | etot = -87.6510642626877 +935000 ekin = 19.7485108682908 | erot = 19.6156730686703 | epot = -125.07023795911 | etot = -85.7060540221492 +936000 ekin = 20.2957967539069 | erot = 18.9931658332333 | epot = -124.798109430752 | etot = -85.5091468436115 +937000 ekin = 20.7700066695891 | erot = 18.0459227699491 | epot = -124.634102785077 | etot = -85.818173345539 +938000 ekin = 21.2166591879643 | erot = 17.7286136027558 | epot = -124.572231718776 | etot = -85.6269589280562 +939000 ekin = 21.7577967376043 | erot = 18.1536110439922 | epot = -124.632022917129 | etot = -84.7206151355328 +940000 ekin = 21.7563993533876 | erot = 19.1622147401127 | epot = -124.621188398547 | etot = -83.7025743050472 +941000 ekin = 21.6708288051912 | erot = 18.2286801716876 | epot = -124.515208751161 | etot = -84.6156997742824 +942000 ekin = 21.1815139820123 | erot = 16.1097626291255 | epot = -124.287348781255 | etot = -86.9960721701172 +943000 ekin = 20.9151315922865 | erot = 18.7083258209792 | epot = -123.78364783818 | etot = -84.1601904249144 +944000 ekin = 20.6364407090718 | erot = 17.7607975845773 | epot = -122.956797838135 | etot = -84.5595595444854 +945000 ekin = 19.8394382021514 | erot = 15.0995691431346 | epot = -121.94391695222 | etot = -87.0049096069344 +946000 ekin = 18.9174495656799 | erot = 15.948991403541 | epot = -120.81797770207 | etot = -85.9515367328493 +947000 ekin = 17.6519722549426 | erot = 14.4049592033415 | epot = -119.602144541684 | etot = -87.5452130833999 +948000 ekin = 17.150326150994 | erot = 16.4018416217422 | epot = -118.261354993643 | etot = -84.7091872209069 +949000 ekin = 16.4090819032454 | erot = 17.1968654437185 | epot = -116.861399674524 | etot = -83.2554523275598 +950000 ekin = 14.742587969487 | erot = 15.9352061528884 | epot = -115.448063912315 | etot = -84.7702697899391 +951000 ekin = 14.1970965023353 | erot = 12.2798421644794 | epot = -114.107086041751 | etot = -87.6301473749363 +952000 ekin = 14.0927060198374 | erot = 10.3216694625251 | epot = -113.119450769367 | etot = -88.7050752870047 +953000 ekin = 13.5046310501095 | erot = 12.450157023742 | epot = -112.425552892524 | etot = -86.4707648186723 +954000 ekin = 13.468948560794 | erot = 12.6343432244467 | epot = -111.837509178703 | etot = -85.7342173934626 +955000 ekin = 13.6777733496109 | erot = 11.8417648028018 | epot = -111.558902764832 | etot = -86.039364612419 +956000 ekin = 13.574711867833 | erot = 12.6049973337106 | epot = -111.545211737773 | etot = -85.3655025362291 +957000 ekin = 13.6330464633142 | erot = 14.3761738336318 | epot = -112.128030169176 | etot = -84.11880987223 +958000 ekin = 14.0084363389877 | erot = 16.5447727486963 | epot = -113.007910033041 | etot = -82.454700945357 +959000 ekin = 14.2087351825818 | erot = 15.7773301271983 | epot = -114.064087160015 | etot = -84.0780218502353 +960000 ekin = 13.9105457429093 | erot = 17.3230189425809 | epot = -115.173509709766 | etot = -83.9399450242753 +961000 ekin = 13.7232782313952 | erot = 17.1366163828836 | epot = -116.301874390945 | etot = -85.4419797766661 +962000 ekin = 14.1300908335642 | erot = 19.1834424878264 | epot = -117.354152528141 | etot = -84.0406192067499 +963000 ekin = 13.9798760128625 | erot = 18.4550075209063 | epot = -118.206972151129 | etot = -85.7720886173601 +964000 ekin = 13.9181246391495 | erot = 17.8334045791798 | epot = -118.760687299267 | etot = -87.0091580809377 +965000 ekin = 14.4725466154951 | erot = 15.9348125576432 | epot = -119.115139083965 | etot = -88.7077799108268 +966000 ekin = 13.7793869014681 | erot = 16.1858043661218 | epot = -119.263924963707 | etot = -89.2987336961167 +967000 ekin = 13.924823594908 | erot = 15.9375000198072 | epot = -119.240534699135 | etot = -89.3782110844195 +968000 ekin = 13.9419705201903 | erot = 16.1454454067516 | epot = -119.083807794167 | etot = -88.9963918672251 +969000 ekin = 14.3690849278853 | erot = 13.205655023488 | epot = -118.930833582305 | etot = -91.356093630932 +970000 ekin = 14.9185995812819 | erot = 13.2062810807965 | epot = -118.928888853978 | etot = -90.8040081918998 +971000 ekin = 14.184367299462 | erot = 12.0305076598074 | epot = -118.991474962564 | etot = -92.7766000032944 +972000 ekin = 14.188208017276 | erot = 12.0476238940137 | epot = -119.23878461909 | etot = -93.0029527078003 +973000 ekin = 14.5141228505811 | erot = 11.1791903215728 | epot = -119.482959937313 | etot = -93.7896467651595 +974000 ekin = 14.6227825752321 | erot = 10.5615370552088 | epot = -119.797738977139 | etot = -94.6134193466976 +975000 ekin = 14.1818069716479 | erot = 10.6157258452495 | epot = -120.137564506978 | etot = -95.3400316900808 +976000 ekin = 14.266272919117 | erot = 12.5445761157866 | epot = -120.532894837912 | etot = -93.7220458030081 +977000 ekin = 14.1873145651582 | erot = 12.1072472960052 | epot = -120.990453356646 | etot = -94.6958914954822 +978000 ekin = 14.0872157230769 | erot = 13.3166550454898 | epot = -121.488261215249 | etot = -94.0843904466821 +979000 ekin = 14.8429992045431 | erot = 13.7865336818933 | epot = -122.339012921602 | etot = -93.7094800351656 +980000 ekin = 15.2825257184271 | erot = 16.9450933327408 | epot = -123.110230269883 | etot = -90.8826112187148 +981000 ekin = 15.6734301840752 | erot = 16.4399015675571 | epot = -123.956056131479 | etot = -91.8427243798469 +982000 ekin = 15.5561774848902 | erot = 16.6936322487795 | epot = -124.765342820977 | etot = -92.5155330873075 +983000 ekin = 15.5987477396929 | erot = 17.1400159359463 | epot = -125.427460387889 | etot = -92.6886967122494 +984000 ekin = 15.8487635761921 | erot = 17.664888995833 | epot = -125.938030694567 | etot = -92.4243781225422 +985000 ekin = 15.4193899857815 | erot = 19.1714631850008 | epot = -126.275311226509 | etot = -91.6844580557266 +986000 ekin = 15.2507329969684 | erot = 19.661925701056 | epot = -126.459631597701 | etot = -91.5469728996769 +987000 ekin = 15.5016876432465 | erot = 17.6752121438465 | epot = -126.592354148809 | etot = -93.4154543617161 +988000 ekin = 15.1098611004096 | erot = 20.9945187038817 | epot = -126.845591893857 | etot = -90.7412120895656 +989000 ekin = 14.8059038805742 | erot = 24.7484294327106 | epot = -127.090979520225 | etot = -87.5366462069407 +990000 ekin = 15.0487910362319 | erot = 23.0457590429322 | epot = -127.311632746623 | etot = -89.2170826674585 +991000 ekin = 15.3736252894067 | erot = 20.8199208091616 | epot = -127.515655978073 | etot = -91.3221098795049 +992000 ekin = 15.5207083652132 | erot = 19.0611376445553 | epot = -127.784686918491 | etot = -93.2028409087226 +993000 ekin = 15.6031034657673 | erot = 17.8662930030541 | epot = -128.200332799037 | etot = -94.7309363302157 +994000 ekin = 15.6498253251245 | erot = 17.1558885499971 | epot = -128.560961013637 | etot = -95.7552471385152 +995000 ekin = 16.3849621321118 | erot = 16.7571566439574 | epot = -128.927696519966 | etot = -95.7855777438969 +996000 ekin = 15.8638702907294 | erot = 17.4129512678654 | epot = -129.370199240218 | etot = -96.0933776816235 +997000 ekin = 16.7002057380581 | erot = 15.6537424037949 | epot = -129.686247689077 | etot = -97.332299547224 +998000 ekin = 16.6111423570136 | erot = 13.0091456196802 | epot = -129.752845827544 | etot = -100.13255785085 +999000 ekin = 16.492584210326 | erot = 13.0108008173606 | epot = -129.709400513234 | etot = -100.206015485547 +1000000 ekin = 17.097105825142 | erot = 12.6179942372262 | epot = -129.692482442335 | etot = -99.977382379967 + 1000000 382.38165 -132.06191 2.3694293 -112.59538 0.043662828 39304000 +Loop time of 27.2476 on 4 procs for 1000000 steps with 16 atoms + +Performance: 54.096 ns/day, 0.444 hours/ns, 36700.437 timesteps/s, 587.207 katom-step/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 | 9.5219 | 13.077 | 17.034 | 78.2 | 47.99 +Bond | 0.38282 | 0.43293 | 0.48144 | 5.8 | 1.59 +Neigh | 0.00956 | 0.0096418 | 0.009729 | 0.1 | 0.04 +Comm | 5.6548 | 9.754 | 12.913 | 88.2 | 35.80 +Output | 0.086221 | 0.091692 | 0.10328 | 2.2 | 0.34 +Modify | 1.4663 | 1.6512 | 1.8474 | 13.1 | 6.06 +Other | | 2.231 | | | 8.19 + +Nlocal: 4 ave 5 max 3 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 12 ave 13 max 11 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 26.75 ave 48 max 13 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:27 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/data.duplex3 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/data.duplex3 new file mode 100644 index 0000000000..a5ade0d892 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/data.duplex3 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 100.0278 +2 100.0278 +3 100.0278 +4 100.0278 + +Atoms # hybrid + +1 1 -0.9600635673395586 -6.697372578532395 11.214288461530149 1 1 0.016231479325760585 0 0 0 +2 2 -1.371418484333729 -8.644426415489871 15.09830243650489 1 1 0.016231479325760585 0 0 0 +3 3 -0.6216529396853785 -10.27130427566052 18.871948109873205 1 1 0.016231479325760585 0 0 0 +4 4 1.779062937600471 -10.807909849707325 23.24831121047697 1 1 0.016231479325760585 0 0 0 +5 1 4.239477379859167 -10.116984578731293 26.59145222824391 1 1 0.016231479325760585 0 0 0 +6 4 -1.9327071764636017 -1.6150385295751968 26.477847842079502 2 1 0.016231479325760585 0 0 0 +7 1 -0.2983880618807194 -0.9579116659377174 23.010952595199885 2 1 0.016231479325760585 0 0 0 +8 2 2.1503419307040095 -0.31467499729662424 19.779605638337472 2 1 0.016231479325760585 0 0 0 +9 3 5.687077844288683 -1.6585607691903788 17.32600745817322 2 1 0.016231479325760585 0 0 0 +10 4 7.960942109870774 -4.424349635235229 15.853866095654556 2 1 0.016231479325760585 0 0 0 + +Velocities + +1 0.003670260004547261 -0.001065537256202598 0.00019820771627082902 2.190783710921869 -2.4582417153465035 1.7715963770507672 +2 0.002291113608335764 0.0007728773438117204 0.002296672286413572 -0.40551125639613556 -0.12256940476096484 0.7114827747471555 +3 -0.0004997750377219465 -0.0006770677373491773 -0.0006775964298166731 2.179995735254803 3.7414175740175044 -1.7280709663891953 +4 -0.00015182185791796758 -4.553427726427798e-05 0.001445301171404135 -0.9443175316300753 1.9770932892489974 -0.3048781148297085 +5 0.00010888231798112065 -0.0017696699496284707 0.002217080679988605 -0.08456353584305179 0.035965271955914695 -0.7051030632137099 +6 0.0002936592731756661 -0.0011965505946877099 0.0004708407813130548 -0.7164699339101465 -1.1698888787077064 2.094408810880699 +7 -2.1364103955982793e-05 5.577692626680783e-05 -0.0005335687118188998 1.5034116933686936 -2.4596844236201743 0.7286296966602159 +8 -0.002835367576168593 -0.00028136761767332186 -0.0006160127733736687 -0.26771671594599533 -2.360332797207871 -1.6798429613010255 +9 0.00037413027551487407 0.001890740851504142 0.0005563994572100851 -1.512871512517161 -1.4691678195901636 -2.245351079807635 +10 -0.0024375187569690418 -0.000550577454043892 0.000971907386756427 0.4399243786321997 1.6207637079017971 1.0900899238856114 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 26.93628110931426 26.93628110931426 26.93628110931426 0.9824438652148015 -0.023183015026523597 -0.18238525095550406 0.031657854475291056 +2 26.93628110931426 26.93628110931426 26.93628110931426 0.9303156820429525 0.02962373336578937 -0.07607439157272995 0.3575581814380256 +3 26.93628110931426 26.93628110931426 26.93628110931426 0.7912072782182723 -0.043679545103099016 -0.05996218100443608 0.6070318583758278 +4 26.93628110931426 26.93628110931426 26.93628110931426 0.6531869542452552 -0.03659000162837596 0.004181596561545229 0.7563005281201641 +5 26.93628110931426 26.93628110931426 26.93628110931426 0.3249781771672557 0.06207197535108856 0.03689277251937633 0.9429608568635791 +6 26.93628110931426 26.93628110931426 26.93628110931426 0.08029535222204207 0.8726095530830543 -0.46831094470633033 -0.11309325067392484 +7 26.93628110931426 26.93628110931426 26.93628110931426 -0.1303991484205687 0.7764383491760718 -0.6081660772848121 0.10135864274905797 +8 26.93628110931426 26.93628110931426 26.93628110931426 -0.14971034142173664 0.5769499085020084 -0.7973230447846137 0.09482393688465168 +9 26.93628110931426 26.93628110931426 26.93628110931426 0.21130729744233523 -0.37917864508185584 0.8946270178621702 -0.10590221939385809 +10 26.93628110931426 26.93628110931426 26.93628110931426 0.34278400171414436 0.15185237372800306 0.9252984668160771 0.05712032974191834 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/in.duplex3 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/in.duplex3 new file mode 100644 index 0000000000..d60a76e9d9 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/in.duplex3 @@ -0,0 +1,73 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 3 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 + +set atom * mass 100.0278 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.1 new file mode 100644 index 0000000000..9db73c4b2d --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.1 @@ -0,0 +1,1186 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 3 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + 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 = 0.009 seconds + +set atom * mass 100.0278 +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 * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, 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 48.03269686950012 (../comm.cpp:739) +0 ekin = 7.03429942525144 | erot = 12.9873344362494 | epot = -68.5183064451292 | etot = -48.4966725836283 +Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 262.20685 -73.084271 4.565965 -61.484007 -0.0051810598 39304000 +1000 ekin = 6.47818551117441 | erot = 13.3026700489858 | epot = -68.2775281400722 | etot = -48.496672579912 +2000 ekin = 6.03525112997236 | erot = 13.6564943363021 | epot = -68.1884180433538 | etot = -48.4966725770794 +3000 ekin = 5.75105017872919 | erot = 14.0429985067123 | epot = -68.2907212623787 | etot = -48.4966725769372 +4000 ekin = 5.63745048823595 | erot = 14.4525304497378 | epot = -68.5866535170602 | etot = -48.4966725790865 +5000 ekin = 5.67539108471591 | erot = 14.8714892268938 | epot = -69.0435528945028 | etot = -48.4966725828931 +6000 ekin = 5.82255924081694 | erot = 15.2845343223522 | epot = -69.6037661502115 | etot = -48.4966725870424 +7000 ekin = 6.0294913144517 | erot = 15.6780321266846 | epot = -70.2041960313097 | etot = -48.4966725901734 +8000 ekin = 6.25690013504882 | erot = 16.0432406183866 | epot = -70.7968133448984 | etot = -48.496672591463 +9000 ekin = 6.48760823849338 | erot = 16.3777166841148 | epot = -71.3619975139183 | etot = -48.4966725913101 +10000 ekin = 6.722546110018 | erot = 16.6826306715322 | epot = -71.9018493718517 | etot = -48.4966725903016 +11000 ekin = 6.97475226170428 | erot = 16.9603738277431 | epot = -72.431798678795 | etot = -48.4966725893476 +12000 ekin = 7.2596071399058 | erot = 17.2117069445191 | epot = -72.9679866735642 | etot = -48.4966725891392 +13000 ekin = 7.58616001551487 | erot = 17.4338437184062 | epot = -73.5166763239129 | etot = -48.4966725899918 +14000 ekin = 7.95221337497285 | erot = 17.6199690400549 | epot = -74.0688550069353 | etot = -48.4966725919075 +15000 ekin = 8.34290179280008 | erot = 17.7599308757288 | epot = -74.5995052633033 | etot = -48.4966725947744 +16000 ekin = 8.73088347798008 | erot = 17.8412839163863 | epot = -75.0688399931314 | etot = -48.496672598765 +17000 ekin = 9.06872001929353 | erot = 17.8482053032194 | epot = -75.4135979249308 | etot = -48.4966726024179 +18000 ekin = 9.30863890671763 | erot = 17.7686584779302 | epot = -75.5739699900197 | etot = -48.4966726053719 +19000 ekin = 9.41124785647434 | erot = 17.5960512017221 | epot = -75.5039716652992 | etot = -48.4966726071028 +20000 ekin = 9.34910582886757 | erot = 17.3292516593873 | epot = -75.1750300954672 | etot = -48.4966726072124 +21000 ekin = 9.1126689689092 | erot = 16.9731252869532 | epot = -74.5824668613651 | etot = -48.4966726055027 +22000 ekin = 8.71397032422754 | erot = 16.5385032889634 | epot = -73.7491462151204 | etot = -48.4966726019295 +23000 ekin = 8.18690962778233 | erot = 16.0421750929966 | epot = -72.7257573178974 | etot = -48.4966725971185 +24000 ekin = 7.58361736117495 | erot = 15.5032978232031 | epot = -71.5835877759397 | etot = -48.4966725915617 +25000 ekin = 6.96740991674868 | erot = 14.9419969554433 | epot = -70.4060794581741 | etot = -48.4966725859822 +26000 ekin = 6.40397973480484 | erot = 14.3775943404745 | epot = -69.2782466563097 | etot = -48.4966725810304 +27000 ekin = 5.95300264518411 | erot = 13.826953398888 | epot = -68.2766286212089 | etot = -48.4966725771368 +28000 ekin = 5.66210674319994 | erot = 13.3035488276538 | epot = -67.4623281453084 | etot = -48.4966725744547 +29000 ekin = 5.56416292853208 | erot = 12.8173046943285 | epot = -66.8781401957627 | etot = -48.4966725729021 +30000 ekin = 5.67757091398612 | erot = 12.375025427117 | epot = -66.5492689133843 | etot = -48.4966725722812 +31000 ekin = 6.00823180422793 | erot = 11.98136344288 | epot = -66.4862678195145 | etot = -48.4966725724066 +32000 ekin = 6.551664689978 | erot = 11.6395080908376 | epot = -66.6878453540144 | etot = -48.4966725731988 +33000 ekin = 7.29417473532408 | erot = 11.3509752571399 | epot = -67.1418225671842 | etot = -48.4966725747202 +34000 ekin = 8.21244588218592 | erot = 11.116114313427 | epot = -67.8252327728428 | etot = -48.4966725772299 +35000 ekin = 9.27066798181924 | erot = 10.9338272642602 | epot = -68.7011678273399 | etot = -48.4966725812605 +36000 ekin = 10.4137127998433 | erot = 10.8011032352063 | epot = -69.711488622778 | etot = -48.4966725877284 +37000 ekin = 11.5574113355608 | erot = 10.711877433406 | epot = -70.7659613658541 | etot = -48.4966725968872 +38000 ekin = 12.5862131120548 | erot = 10.6570487006396 | epot = -71.7399344196431 | etot = -48.4966726069487 +39000 ekin = 13.3756277697444 | erot = 10.6266661696597 | epot = -72.4989665531961 | etot = -48.496672613792 +40000 ekin = 13.8400144974722 | erot = 10.6149441040862 | epot = -72.9516312154842 | etot = -48.4966726139258 +41000 ekin = 13.9716515751521 | erot = 10.625130322802 | epot = -73.0934545058132 | etot = -48.4966726078591 +42000 ekin = 13.8349966624037 | erot = 10.6693591526026 | epot = -73.0010284144752 | etot = -48.4966725994689 +43000 ekin = 13.486317974579 | erot = 10.7627501491634 | epot = -72.745740917227 | etot = -48.4966727934846 +44000 ekin = 12.8657064139243 | erot = 11.0065042177551 | epot = -72.368883325112 | etot = -48.4966726934325 +45000 ekin = 12.451348070837 | erot = 11.2623687140011 | epot = -72.2103894466182 | etot = -48.4966726617801 +46000 ekin = 11.8973058918006 | erot = 11.5369637549568 | epot = -71.9309423094146 | etot = -48.4966726626572 +47000 ekin = 11.3048691716601 | erot = 11.853410520277 | epot = -71.6549523562342 | etot = -48.4966726642971 +48000 ekin = 10.6681247163118 | erot = 12.1927455857899 | epot = -71.3575429678098 | etot = -48.4966726657081 +49000 ekin = 9.98781452095524 | erot = 12.5337626830794 | epot = -71.0182498702023 | etot = -48.4966726661677 +50000 ekin = 9.27805060546793 | erot = 12.8568502175187 | epot = -70.6315734882952 | etot = -48.4966726653086 +51000 ekin = 8.56816305051923 | erot = 13.1473275670362 | epot = -70.2121632807453 | etot = -48.4966726631899 +52000 ekin = 7.89968625326358 | erot = 13.3972664509232 | epot = -69.7936253644654 | etot = -48.4966726602786 +53000 ekin = 7.31936805861643 | erot = 13.605288301124 | epot = -69.4213290170353 | etot = -48.4966726572949 +54000 ekin = 6.8702643504343 | erot = 13.7746656104191 | epot = -69.1416026158059 | etot = -48.4966726549525 +55000 ekin = 6.58358833130182 | erot = 13.9106626376477 | epot = -68.990923622707 | etot = -48.4966726537575 +56000 ekin = 6.47340776924329 | erot = 14.0180895137411 | epot = -68.9881699369073 | etot = -48.4966726539229 +57000 ekin = 6.5349018939818 | erot = 14.0996443244833 | epot = -69.131218873869 | etot = -48.4966726554039 +58000 ekin = 6.74582948881764 | erot = 14.1551416501596 | epot = -69.397643796883 | etot = -48.4966726579057 +59000 ekin = 7.07026744299398 | erot = 14.1814435236753 | epot = -69.7483836278281 | etot = -48.4966726611589 +60000 ekin = 7.46321119956018 | erot = 14.1729605115927 | epot = -70.1328443758887 | etot = -48.4966726647358 +61000 ekin = 7.8761562094755 | erot = 14.1225980724394 | epot = -70.4954269501747 | etot = -48.4966726682598 +62000 ekin = 8.26246819545866 | erot = 14.0231891838097 | epot = -70.7823300503885 | etot = -48.4966726711202 +63000 ekin = 8.58419585421847 | erot = 13.8690469944667 | epot = -70.9499155215194 | etot = -48.4966726728343 +64000 ekin = 8.81822702695853 | erot = 13.6575496044134 | epot = -70.972449304494 | etot = -48.4966726731221 +65000 ekin = 8.95905321199945 | erot = 13.3902699399848 | epot = -70.8459958240493 | etot = -48.496672672065 +66000 ekin = 9.01708021240078 | erot = 13.0731504494322 | epot = -70.5869033319396 | etot = -48.4966726701066 +67000 ekin = 9.01264024181375 | erot = 12.7157756705984 | epot = -70.2250885803053 | etot = -48.4966726678931 +68000 ekin = 8.96786592552511 | erot = 12.3300108275766 | epot = -69.7945494191634 | etot = -48.4966726660616 +69000 ekin = 8.89809230228762 | erot = 11.9282539830629 | epot = -69.3230189502566 | etot = -48.4966726649061 +70000 ekin = 8.80855518919698 | erot = 11.5224663142642 | epot = -68.8276941678877 | etot = -48.4966726644265 +71000 ekin = 8.69498380037367 | erot = 11.1237231983038 | epot = -68.3153796630099 | etot = -48.4966726643324 +72000 ekin = 8.54784464636703 | erot = 10.7423794346698 | epot = -67.7868967452232 | etot = -48.4966726641863 +73000 ekin = 8.35855300081051 | erot = 10.388582011598 | epot = -67.2438076759785 | etot = -48.4966726635701 +74000 ekin = 8.12576446604041 | erot = 10.0727225309051 | epot = -66.6951596591063 | etot = -48.4966726621608 +75000 ekin = 7.85890437579233 | erot = 9.80548509842777 | epot = -66.1610621343402 | etot = -48.4966726601201 +76000 ekin = 7.57852165402683 | erot = 9.5972708153679 | epot = -65.6724651268119 | etot = -48.4966726574171 +77000 ekin = 7.31582042129772 | erot = 9.45739858079197 | epot = -65.2698916571118 | etot = -48.4966726550221 +78000 ekin = 7.10323229834043 | erot = 9.39173074336844 | epot = -64.9916356947882 | etot = -48.4966726530793 +79000 ekin = 6.96937218054504 | erot = 9.40218099613596 | epot = -64.8682258285428 | etot = -48.4966726518618 +80000 ekin = 6.93674566763505 | erot = 9.48623430706704 | epot = -64.9196526261995 | etot = -48.4966726514974 +81000 ekin = 7.01925680666815 | erot = 9.63726327568291 | epot = -65.1531927343358 | etot = -48.4966726519847 +82000 ekin = 7.22081712459834 | erot = 9.84564997752222 | epot = -65.5631397554121 | etot = -48.4966726532915 +83000 ekin = 7.5341776538645 | erot = 10.1003599019659 | epot = -66.1312102111975 | etot = -48.496672655367 +84000 ekin = 7.94029058934595 | erot = 10.3905229584642 | epot = -66.8274862058439 | etot = -48.4966726580337 +85000 ekin = 8.4098850752269 | erot = 10.7066512628595 | epot = -67.6132089989669 | etot = -48.4966726608805 +86000 ekin = 8.90877838665036 | erot = 11.0413122902596 | epot = -68.4467633402411 | etot = -48.4966726633312 +87000 ekin = 9.40446727185101 | erot = 11.3892123423167 | epot = -69.2903522795809 | etot = -48.4966726654132 +88000 ekin = 9.86641386533863 | erot = 11.7464698262623 | epot = -70.1095563579289 | etot = -48.4966726663279 +89000 ekin = 10.2794449749748 | erot = 12.1093351833934 | epot = -70.8854528250669 | etot = -48.4966726666988 +90000 ekin = 10.6448818632992 | erot = 12.4712192860779 | epot = -71.6127738155188 | etot = -48.4966726661417 +91000 ekin = 10.9592378236983 | erot = 12.8213713070342 | epot = -72.2772817984388 | etot = -48.4966726677064 +92000 ekin = 11.1805024607915 | erot = 13.1782323505896 | epot = -72.8554074847656 | etot = -48.4966726733845 +93000 ekin = 11.3486717558838 | erot = 13.4886662723594 | epot = -73.3340106985081 | etot = -48.4966726702649 +94000 ekin = 11.4194570018415 | erot = 13.7677249757349 | epot = -73.6838546479552 | etot = -48.4966726703788 +95000 ekin = 11.3899765892382 | erot = 14.0119097397866 | epot = -73.8985589999747 | etot = -48.49667267095 +96000 ekin = 11.2605951113208 | erot = 14.2148286413586 | epot = -73.9720964225416 | etot = -48.4966726698623 +97000 ekin = 11.0445904714271 | erot = 14.3764700204598 | epot = -73.9177331597956 | etot = -48.4966726679087 +98000 ekin = 10.7660933774808 | erot = 14.4993108341525 | epot = -73.7620768770611 | etot = -48.4966726654278 +99000 ekin = 10.4555155361515 | erot = 14.5876138558185 | epot = -73.5398020548142 | etot = -48.4966726628441 +100000 ekin = 10.0974774598918 | erot = 14.6249949423901 | epot = -73.2191455720024 | etot = -48.4966731697205 +101000 ekin = 10.0415631096213 | erot = 14.0961872066523 | epot = -72.6344231724585 | etot = -48.4966728561849 +102000 ekin = 10.2892855713186 | erot = 14.0121875104988 | epot = -72.7981457142986 | etot = -48.4966726324812 +103000 ekin = 10.030926337015 | erot = 14.0335683972799 | epot = -72.561167366022 | etot = -48.4966726317272 +104000 ekin = 9.79194699005139 | erot = 14.0507619049252 | epot = -72.3393815271562 | etot = -48.4966726321796 +105000 ekin = 9.56928640949095 | erot = 14.0644676494028 | epot = -72.130426691714 | etot = -48.4966726328202 +106000 ekin = 9.35843270941669 | erot = 14.0738948863193 | epot = -71.9290002289426 | etot = -48.4966726332066 +107000 ekin = 9.15960205394236 | erot = 14.0781570096045 | epot = -71.7344316966944 | etot = -48.4966726331476 +108000 ekin = 8.98058598862026 | erot = 14.075757349537 | epot = -71.5530159707953 | etot = -48.496672632638 +109000 ekin = 8.83500010163816 | erot = 14.0641942059681 | epot = -71.3958669399391 | etot = -48.4966726323328 +110000 ekin = 8.73407156167097 | erot = 14.0396159238031 | epot = -71.2703601184356 | etot = -48.4966726329615 +111000 ekin = 8.6754498316719 | erot = 13.9967358275324 | epot = -71.1688582943783 | etot = -48.496672635174 +112000 ekin = 8.6350044076196 | erot = 13.9293053313389 | epot = -71.0609823775568 | etot = -48.4966726385983 +113000 ekin = 8.57042592578248 | erot = 13.8317248404405 | epot = -70.8988234080958 | etot = -48.4966726418728 +114000 ekin = 8.43989096913481 | erot = 13.7008372464516 | epot = -70.6374008585732 | etot = -48.4966726429868 +115000 ekin = 8.22527688481048 | erot = 13.537458994135 | epot = -70.2594085170045 | etot = -48.4966726380591 +116000 ekin = 7.96055882645525 | erot = 13.3455331436993 | epot = -69.8027646054354 | etot = -48.4966726352808 +117000 ekin = 7.68480617458248 | erot = 13.1328848481101 | epot = -69.314363654913 | etot = -48.4966726322204 +118000 ekin = 7.42978537709923 | erot = 12.9094282247776 | epot = -68.8358862320079 | etot = -48.496672630131 +119000 ekin = 7.21373639393119 | erot = 12.6851208042351 | epot = -68.3955298273807 | etot = -48.4966726292144 +120000 ekin = 7.03803293636593 | erot = 12.469779726339 | epot = -68.0044852916931 | etot = -48.4966726289882 +121000 ekin = 6.89367092643985 | erot = 12.2728949512537 | epot = -67.6632385066874 | etot = -48.4966726289939 +122000 ekin = 6.76879687257078 | erot = 12.1027214693521 | epot = -67.3681909710504 | etot = -48.4966726291276 +123000 ekin = 6.65210407178445 | erot = 11.9648592015088 | epot = -67.1136359029293 | etot = -48.4966726296361 +124000 ekin = 6.53115267708981 | erot = 11.861686116444 | epot = -66.88951142379 | etot = -48.4966726302562 +125000 ekin = 6.39605544212651 | erot = 11.7907254418528 | epot = -66.6834535155169 | etot = -48.4966726315376 +126000 ekin = 6.23766494395307 | erot = 11.7440508510346 | epot = -66.4783884275694 | etot = -48.4966726325818 +127000 ekin = 6.04911470795291 | erot = 11.7111635255669 | epot = -66.2569508666253 | etot = -48.4966726331055 +128000 ekin = 5.83208869215223 | erot = 11.682213880144 | epot = -66.0109752050976 | etot = -48.4966726328014 +129000 ekin = 5.59955533756738 | erot = 11.6485505375866 | epot = -65.7447785065467 | etot = -48.4966726313926 +130000 ekin = 5.37616547346366 | erot = 11.6055192857373 | epot = -65.4783573884606 | etot = -48.4966726292596 +131000 ekin = 5.1962134726015 | erot = 11.5523382042838 | epot = -65.2452243036186 | etot = -48.4966726267333 +132000 ekin = 5.09512855427511 | erot = 11.4915853273363 | epot = -65.0833865066907 | etot = -48.4966726250793 +133000 ekin = 5.09593793196019 | erot = 11.4254654000418 | epot = -65.0180759559348 | etot = -48.4966726239328 +134000 ekin = 5.21315400668809 | erot = 11.3572216289376 | epot = -65.0670482589947 | etot = -48.4966726233689 +135000 ekin = 5.45274887458156 | erot = 11.2905481951996 | epot = -65.239969693084 | etot = -48.4966726233029 +136000 ekin = 5.81359277201749 | erot = 11.229115941649 | epot = -65.5393813373501 | etot = -48.4966726236836 +137000 ekin = 6.28595091475952 | erot = 11.1752215008219 | epot = -65.9578450445961 | etot = -48.4966726290146 +138000 ekin = 6.83489595318488 | erot = 11.1238804126678 | epot = -66.4554489962829 | etot = -48.4966726304302 +139000 ekin = 7.43298982213682 | erot = 11.0759557714597 | epot = -67.0056182256026 | etot = -48.4966726320061 +140000 ekin = 8.05423567523142 | erot = 11.033891553925 | epot = -67.584799863096 | etot = -48.4966726339395 +141000 ekin = 8.66814450976506 | erot = 10.9995435661283 | epot = -68.1643607123595 | etot = -48.4966726364661 +142000 ekin = 9.23299211625349 | erot = 10.9739956101689 | epot = -68.7036603674071 | etot = -48.4966726409846 +143000 ekin = 9.69542810759742 | erot = 10.9568256540431 | epot = -69.1489264066345 | etot = -48.4966726449939 +144000 ekin = 10.0035712730501 | erot = 10.9455251640266 | epot = -69.4457690858237 | etot = -48.4966726487469 +145000 ekin = 10.114017316757 | erot = 10.9367967497652 | epot = -69.5474867174202 | etot = -48.4966726508979 +146000 ekin = 10.0102551934734 | erot = 10.9282120719412 | epot = -69.435139915191 | etot = -48.4966726497764 +147000 ekin = 9.72372844852308 | erot = 10.9204908015183 | epot = -69.1408918943015 | etot = -48.4966726442601 +148000 ekin = 9.3455309212133 | erot = 10.9194622742229 | epot = -68.7616658304618 | etot = -48.4966726350256 +149000 ekin = 9.0130830772134 | erot = 10.9361646162998 | epot = -68.4459203187336 | etot = -48.4966726252203 +150000 ekin = 8.86556491619637 | erot = 10.9838242849002 | epot = -68.3460618203824 | etot = -48.4966726192858 +151000 ekin = 8.98562593113009 | erot = 11.0721207188521 | epot = -68.5544192701787 | etot = -48.4966726201965 +152000 ekin = 9.36317382414577 | erot = 11.2013283048028 | epot = -69.061174756333 | etot = -48.4966726273844 +153000 ekin = 9.90592399926646 | erot = 11.3597169983867 | epot = -69.7623136349275 | etot = -48.4966726372743 +154000 ekin = 10.4876718007886 | erot = 11.5259908274841 | epot = -70.5103352740092 | etot = -48.4966726457364 +155000 ekin = 11.0014546611195 | erot = 11.6755859722277 | epot = -71.1737132837611 | etot = -48.4966726504139 +156000 ekin = 11.3882148349974 | erot = 11.7874454844493 | epot = -71.6723329709537 | etot = -48.4966726515071 +157000 ekin = 11.632971912162 | erot = 11.8481298115866 | epot = -71.9777743743943 | etot = -48.4966726506457 +158000 ekin = 11.7436997816217 | erot = 11.8526024825738 | epot = -72.0929749132284 | etot = -48.496672649033 +159000 ekin = 11.7357219121848 | erot = 11.8034015633386 | epot = -72.035796122215 | etot = -48.4966726466915 +160000 ekin = 11.6305552644559 | erot = 11.7096700273716 | epot = -71.8368979351557 | etot = -48.4966726433281 +161000 ekin = 11.4596686193178 | erot = 11.5857134121766 | epot = -71.5420546707721 | etot = -48.4966726392777 +162000 ekin = 11.2620233891978 | erot = 11.4483738449268 | epot = -71.2070698695269 | etot = -48.4966726354023 +163000 ekin = 11.0755659765699 | erot = 11.3138001976396 | epot = -70.8860388066505 | etot = -48.496672632441 +164000 ekin = 10.9292960811501 | erot = 11.1949564931542 | epot = -70.620925204979 | etot = -48.4966726306746 +165000 ekin = 10.8401906864915 | erot = 11.1006151382438 | epot = -70.4374784546624 | etot = -48.496672629927 +166000 ekin = 10.8146651781023 | erot = 11.0356758462704 | epot = -70.3470136542483 | etot = -48.4966726298757 +167000 ekin = 10.8520567567896 | erot = 11.0022539306514 | epot = -70.3509833175949 | etot = -48.4966726301539 +168000 ekin = 10.9484894336301 | erot = 11.0010183041606 | epot = -70.4461803682589 | etot = -48.4966726304681 +169000 ekin = 11.0998937027407 | erot = 11.0324366339784 | epot = -70.6290029673685 | etot = -48.4966726306495 +170000 ekin = 11.3034839733024 | erot = 11.0977053912593 | epot = -70.8978619952543 | etot = -48.4966726306926 +171000 ekin = 11.5572307267891 | erot = 11.199221278162 | epot = -71.2531246357259 | etot = -48.4966726307748 +172000 ekin = 11.8571464638407 | erot = 11.340530780689 | epot = -71.6943498757674 | etot = -48.4966726312378 +173000 ekin = 12.1927097200966 | erot = 11.5257889190944 | epot = -72.2151712717164 | etot = -48.4966726325253 +174000 ekin = 12.5417902291425 | erot = 11.7588401693295 | epot = -72.7973030335587 | etot = -48.4966726350868 +175000 ekin = 12.8647095032767 | erot = 12.0421936377313 | epot = -73.4035757801763 | etot = -48.4966726391684 +176000 ekin = 13.1024197132893 | erot = 12.3759769580603 | epot = -73.9750693159943 | etot = -48.4966726446447 +177000 ekin = 13.1907180968525 | erot = 12.7566551418159 | epot = -74.4440458869511 | etot = -48.4966726482828 +178000 ekin = 13.0526492219561 | erot = 13.1773711164493 | epot = -74.7266929933906 | etot = -48.4966726549851 +179000 ekin = 12.2089794588716 | erot = 13.583016419723 | epot = -74.2886682061547 | etot = -48.4966723275601 +180000 ekin = 11.9004068675208 | erot = 14.0870661177303 | epot = -74.4841455891948 | etot = -48.4966726039436 +181000 ekin = 10.8654768903664 | erot = 14.5861339869463 | epot = -73.9482834733408 | etot = -48.4966725960281 +182000 ekin = 9.66028270694921 | erot = 15.1104289206582 | epot = -73.2673842110038 | etot = -48.4966725833964 +183000 ekin = 8.48066280387482 | erot = 15.6673690821394 | epot = -72.6447044561298 | etot = -48.4966725701156 +184000 ekin = 7.52630413851928 | erot = 16.2665624203505 | epot = -72.2895391199352 | etot = -48.4966725610654 +185000 ekin = 6.93646433276227 | erot = 16.9124293952408 | epot = -72.3455662872068 | etot = -48.4966725592037 +186000 ekin = 6.75402182356317 | erot = 17.5959531882614 | epot = -72.8466475761013 | etot = -48.4966725642767 +187000 ekin = 6.93176584306308 | erot = 18.290107645954 | epot = -73.7185460628717 | etot = -48.4966725738546 +188000 ekin = 7.36496175936991 | erot = 18.9517169220484 | epot = -74.8133512665755 | etot = -48.4966725851571 +189000 ekin = 7.92587452892086 | erot = 19.5289159490214 | epot = -75.9514630739345 | etot = -48.4966725959922 +190000 ekin = 8.48887345555886 | erot = 19.971100820825 | epot = -76.9566468811641 | etot = -48.4966726047802 +191000 ekin = 8.94279744307508 | erot = 20.2387056809859 | epot = -77.678175735695 | etot = -48.496672611634 +192000 ekin = 9.20220030815946 | erot = 20.3101038067646 | epot = -78.0089767286117 | etot = -48.4966726136877 +193000 ekin = 9.22639739330183 | erot = 20.1841068563642 | epot = -77.907176861092 | etot = -48.496672611426 +194000 ekin = 9.02106352746175 | erot = 19.8798400124544 | epot = -77.3975761450867 | etot = -48.4966726051705 +195000 ekin = 8.63698690389635 | erot = 19.4322506720449 | epot = -76.565910172217 | etot = -48.4966725962758 +196000 ekin = 8.15745599944534 | erot = 18.8847381250325 | epot = -75.5388667111714 | etot = -48.4966725866936 +197000 ekin = 7.67775841891672 | erot = 18.2815207246745 | epot = -74.4559517216667 | etot = -48.4966725780755 +198000 ekin = 7.28589102711731 | erot = 17.6623826120266 | epot = -73.4449462104542 | etot = -48.4966725713103 +199000 ekin = 7.05017610428669 | erot = 17.060606391977 | epot = -72.607455062976 | etot = -48.4966725667124 +200000 ekin = 7.01285264528989 | erot = 16.50301808819 | epot = -72.0125432979108 | etot = -48.4966725644308 +201000 ekin = 7.1862830294852 | erot = 16.010606626529 | epot = -71.6935622206077 | etot = -48.4966725645936 +202000 ekin = 7.55028085659987 | erot = 15.5985035867515 | epot = -71.6454570106413 | etot = -48.4966725672899 +203000 ekin = 8.05261783918064 | erot = 15.2753610695163 | epot = -71.8246514808017 | etot = -48.4966725721048 +204000 ekin = 8.61587119719646 | erot = 15.04304819392 | epot = -72.1555919692024 | etot = -48.4966725780859 +205000 ekin = 9.15150139881729 | erot = 14.8972623538558 | epot = -72.545436336524 | etot = -48.4966725838508 +206000 ekin = 9.57853091802914 | erot = 14.8296218061968 | epot = -72.9048253122554 | etot = -48.4966725880294 +207000 ekin = 9.84110469117199 | erot = 14.8306579376119 | epot = -73.1684352185354 | etot = -48.4966725897515 +208000 ekin = 9.9191538007016 | erot = 14.8924578832503 | epot = -73.3082842728933 | etot = -48.4966725889413 +209000 ekin = 9.82907930165368 | erot = 15.0096951815675 | epot = -73.3354470695323 | etot = -48.4966725863112 +210000 ekin = 9.61485280029705 | erot = 15.178517413709 | epot = -73.2900427971239 | etot = -48.4966725831179 +211000 ekin = 9.33255453637479 | erot = 15.3937274488313 | epot = -73.222954565974 | etot = -48.4966725807679 +212000 ekin = 9.03298062727102 | erot = 15.645385712317 | epot = -73.1750389199413 | etot = -48.4966725803533 +213000 ekin = 8.74801774645632 | erot = 15.916232815536 | epot = -73.1609231441958 | etot = -48.4966725822035 +214000 ekin = 8.48645509186825 | erot = 16.1810372606232 | epot = -73.1641649379145 | etot = -48.4966725854231 +215000 ekin = 8.24361394372392 | erot = 16.4085443498303 | epot = -73.1488308822363 | etot = -48.4966725886821 +216000 ekin = 8.0164414064009 | erot = 16.5671904860397 | epot = -73.0803044821115 | etot = -48.4966725896709 +217000 ekin = 7.82443857147143 | erot = 16.6321169295473 | epot = -72.9532280885849 | etot = -48.4966725875662 +218000 ekin = 7.71607328584953 | erot = 16.5899557796703 | epot = -72.8027016494475 | etot = -48.4966725839277 +219000 ekin = 7.75310717264638 | erot = 16.4350572743174 | epot = -72.6848370278596 | etot = -48.4966725808959 +220000 ekin = 7.98143888037595 | erot = 16.167510735033 | epot = -72.6456221958558 | etot = -48.4966725804469 +221000 ekin = 8.40773648375012 | erot = 15.7897008204118 | epot = -72.6941098869373 | etot = -48.4966725827754 +222000 ekin = 8.99748090378323 | erot = 15.3051579237983 | epot = -72.7993114139574 | etot = -48.4966725863759 +223000 ekin = 9.69291742679225 | erot = 14.7208372414108 | epot = -72.910427257502 | etot = -48.4966725892989 +224000 ekin = 10.4359945859726 | erot = 14.0505863380248 | epot = -72.9832535144505 | etot = -48.496672590453 +225000 ekin = 11.1813440324244 | erot = 13.3180094413839 | epot = -72.9960260640915 | etot = -48.4966725902832 +226000 ekin = 11.889917409358 | erot = 12.555574190437 | epot = -72.9421641905558 | etot = -48.4966725907608 +227000 ekin = 12.5083401208471 | erot = 11.7991557925131 | epot = -72.8041685069158 | etot = -48.4966725935555 +228000 ekin = 12.9540489023972 | erot = 11.0813711809765 | epot = -72.5320926818126 | etot = -48.4966725984389 +229000 ekin = 13.1250482768413 | erot = 10.4265507754551 | epot = -72.0482716553122 | etot = -48.4966726030158 +230000 ekin = 12.935477678669 | erot = 9.84937329189879 | epot = -71.2815235748152 | etot = -48.4966726042475 +231000 ekin = 12.3571979238594 | erot = 9.3566448711741 | epot = -70.2105153953899 | etot = -48.4966726003564 +232000 ekin = 11.441378635523 | erot = 8.95013763085561 | epot = -68.8881888585093 | etot = -48.4966725921307 +233000 ekin = 10.3068608367529 | erot = 8.62874527757124 | epot = -67.4322786963278 | etot = -48.4966725820037 +234000 ekin = 9.10484994366737 | erot = 8.38947611811844 | epot = -65.9909986342478 | etot = -48.496672572462 +235000 ekin = 7.97762335600241 | erot = 8.22796057435479 | epot = -64.7022564960573 | etot = -48.4966725657001 +236000 ekin = 7.03041833666843 | erot = 8.14060898683137 | epot = -63.66769988491 | etot = -48.4966725614102 +237000 ekin = 6.33232778593017 | erot = 8.12400287135145 | epot = -62.9530032163578 | etot = -48.4966725590762 +238000 ekin = 5.92140822284888 | erot = 8.17513077744563 | epot = -62.5932115585206 | etot = -48.4966725582261 +239000 ekin = 5.81123122340323 | erot = 8.29054157425425 | epot = -62.5984453565713 | etot = -48.4966725589138 +240000 ekin = 5.99217826068819 | erot = 8.46489799365566 | epot = -62.9537488157021 | etot = -48.4966725613583 +241000 ekin = 6.43109156575043 | erot = 8.68961368249179 | epot = -63.6173778141177 | etot = -48.4966725658754 +242000 ekin = 7.06756407118994 | erot = 8.9515361448277 | epot = -64.5157727888076 | etot = -48.4966725727899 +243000 ekin = 7.81639319360646 | erot = 9.23207829014518 | epot = -65.5451440641847 | etot = -48.496672580433 +244000 ekin = 8.58044212001563 | erot = 9.5094870156515 | epot = -66.5866017229557 | etot = -48.4966725872886 +245000 ekin = 9.26871916861178 | erot = 9.75990826682403 | epot = -67.5253000301717 | etot = -48.4966725947359 +246000 ekin = 9.78946573665902 | erot = 9.96525866120483 | epot = -68.251396997994 | etot = -48.4966726001302 +247000 ekin = 10.0743388396378 | erot = 10.1147521472207 | epot = -68.6857635892491 | etot = -48.4966726023906 +248000 ekin = 10.0941079494506 | erot = 10.2065328814933 | epot = -68.7973134319809 | etot = -48.496672601037 +249000 ekin = 9.86393967730228 | erot = 10.2475258665297 | epot = -68.608138141035 | etot = -48.496672597203 +250000 ekin = 9.43636984425759 | erot = 10.2506637078715 | epot = -68.1837061428391 | etot = -48.49667259071 +251000 ekin = 8.89229868578272 | erot = 10.2323346091275 | epot = -67.6213058787841 | etot = -48.4966725838739 +252000 ekin = 8.31943898663813 | erot = 10.2075884962971 | epot = -67.0237000610837 | etot = -48.4966725781484 +253000 ekin = 7.79276077495956 | erot = 10.1873587545199 | epot = -66.4767921038581 | etot = -48.4966725743786 +254000 ekin = 7.36152147187708 | erot = 10.1778229232022 | epot = -66.0360169681713 | etot = -48.496672573092 +255000 ekin = 7.04416809514289 | erot = 10.1812481941798 | epot = -65.7220888627795 | etot = -48.4966725734568 +256000 ekin = 6.8353001740143 | erot = 10.1962922388007 | epot = -65.5282649876993 | etot = -48.4966725748843 +257000 ekin = 6.71442148101725 | erot = 10.2200504443727 | epot = -65.4311445018633 | etot = -48.4966725764734 +258000 ekin = 6.65781764565476 | erot = 10.2492124175302 | epot = -65.4037026408489 | etot = -48.496672577664 +259000 ekin = 6.64642051203178 | erot = 10.2806008774778 | epot = -65.4236939679503 | etot = -48.4966725784407 +260000 ekin = 6.66675395817186 | erot = 10.3110375472865 | epot = -65.4744640845822 | etot = -48.4966725791239 +261000 ekin = 6.70841492604912 | erot = 10.3378721255422 | epot = -65.5429596307914 | etot = -48.4966725792001 +262000 ekin = 6.76275619466047 | erot = 10.3595239082574 | epot = -65.618952682714 | etot = -48.4966725797962 +263000 ekin = 6.82191301035398 | erot = 10.3716898912776 | epot = -65.6902754814592 | etot = -48.4966725798277 +264000 ekin = 6.88504914961089 | erot = 10.3708999773049 | epot = -65.7526217059438 | etot = -48.496672579028 +265000 ekin = 6.96089828668844 | erot = 10.3558192629953 | epot = -65.8133901272447 | etot = -48.496672577561 +266000 ekin = 7.06529185642724 | erot = 10.3276065183166 | epot = -65.8895709506602 | etot = -48.4966725759163 +267000 ekin = 7.21505088332344 | erot = 10.2893497391586 | epot = -66.0010731971154 | etot = -48.4966725746334 +268000 ekin = 7.42137725343366 | erot = 10.2450818723121 | epot = -66.1631316998404 | etot = -48.4966725740947 +269000 ekin = 7.6852432971255 | erot = 10.1988935008324 | epot = -66.3808093723997 | etot = -48.4966725744418 +270000 ekin = 7.99580948965905 | erot = 10.1544492652978 | epot = -66.6469313305391 | etot = -48.4966725755823 +271000 ekin = 8.33190485117851 | erot = 10.1151435011289 | epot = -66.9437209293489 | etot = -48.4966725770415 +272000 ekin = 8.66610587589786 | erot = 10.0856409418454 | epot = -67.2484193965687 | etot = -48.4966725788253 +273000 ekin = 8.97042145758361 | erot = 10.0690324252282 | epot = -67.5361264630363 | etot = -48.4966725802245 +274000 ekin = 9.2228768329096 | erot = 10.0690361391114 | epot = -67.7885855527785 | etot = -48.4966725807575 +275000 ekin = 9.41389302940073 | erot = 10.0906946031038 | epot = -68.0012602127282 | etot = -48.4966725802236 +276000 ekin = 9.54942761491813 | erot = 10.1400083113496 | epot = -68.1861085050624 | etot = -48.4966725787947 +277000 ekin = 9.6491359452143 | erot = 10.2229042121058 | epot = -68.3687127343567 | etot = -48.4966725770367 +278000 ekin = 9.73935192456233 | erot = 10.343570015445 | epot = -68.5795945157503 | etot = -48.496672575743 +279000 ekin = 9.84298152731736 | erot = 10.502614040488 | epot = -68.8422681434167 | etot = -48.4966725756113 +280000 ekin = 9.97046187704858 | erot = 10.6957212898423 | epot = -69.1628557437709 | etot = -48.4966725768801 +281000 ekin = 10.1137684706805 | erot = 10.9135096018603 | epot = -69.5239506554908 | etot = -48.49667258295 +282000 ekin = 10.2288689015713 | erot = 11.1422719920843 | epot = -69.8678134801848 | etot = -48.4966725865291 +283000 ekin = 10.2769463822287 | erot = 11.3646568092218 | epot = -70.1382757810685 | etot = -48.496672589618 +284000 ekin = 10.2298350175643 | erot = 11.5634949517897 | epot = -70.2900025609874 | etot = -48.4966725916333 +285000 ekin = 10.0723248849486 | erot = 11.7243250964812 | epot = -70.2933225738249 | etot = -48.4966725923951 +286000 ekin = 9.80394054073949 | erot = 11.8369977519994 | epot = -70.1376108847945 | etot = -48.4966725920556 +287000 ekin = 9.43655233184761 | erot = 11.8964493797707 | epot = -69.8296743025415 | etot = -48.4966725909232 +288000 ekin = 8.99013271756312 | erot = 11.9027405791562 | epot = -69.3895458860358 | etot = -48.4966725893165 +289000 ekin = 8.48857673812088 | erot = 11.8605226371614 | epot = -68.845771962788 | etot = -48.4966725875058 +290000 ekin = 7.9565131170632 | erot = 11.778072078097 | epot = -68.2312577808365 | etot = -48.4966725856763 +291000 ekin = 7.41785902589102 | erot = 11.6660397038366 | epot = -67.5805713135338 | etot = -48.4966725838062 +292000 ekin = 6.89736764547562 | erot = 11.5361414718234 | epot = -66.9301816988922 | etot = -48.4966725815931 +293000 ekin = 6.42572947191785 | erot = 11.400070184943 | epot = -66.3224722354505 | etot = -48.4966725785896 +294000 ekin = 6.04578762671093 | erot = 11.2687731411147 | epot = -65.8112333424662 | etot = -48.4966725746405 +295000 ekin = 5.81372000922306 | erot = 11.1519540391615 | epot = -65.4623466187836 | etot = -48.4966725703991 +296000 ekin = 5.78868895654533 | erot = 11.0574288852216 | epot = -65.3427904091805 | etot = -48.4966725674136 +297000 ekin = 6.01086247217827 | erot = 10.9900621222287 | epot = -65.4975971618208 | etot = -48.4966725674139 +298000 ekin = 6.47793511117819 | erot = 10.9505151838666 | epot = -65.9251228662535 | etot = -48.4966725712087 +299000 ekin = 7.13485226400034 | erot = 10.9343849129914 | epot = -66.5659097550918 | etot = -48.4966725781001 +300000 ekin = 7.88433986354594 | erot = 10.9323127585853 | epot = -67.3133252083742 | etot = -48.496672586243 +301000 ekin = 8.61282845352297 | erot = 10.9313732714636 | epot = -68.0408743185398 | etot = -48.4966725935533 +302000 ekin = 9.21908440274039 | erot = 10.9175582659858 | epot = -68.633315267177 | etot = -48.4966725984508 +303000 ekin = 9.63516616611897 | erot = 10.8787665670557 | epot = -69.0106053333789 | etot = -48.4966726002042 +304000 ekin = 9.83543476974171 | erot = 10.8074962358205 | epot = -69.1396036043407 | etot = -48.4966725987784 +305000 ekin = 9.83532020704072 | erot = 10.7023193346282 | epot = -69.0343121365665 | etot = -48.4966725948976 +306000 ekin = 9.68145093558513 | erot = 10.5677982812262 | epot = -68.7459218064566 | etot = -48.4966725896453 +307000 ekin = 9.43697927068104 | erot = 10.4129945423149 | epot = -68.3466463972406 | etot = -48.4966725842446 +308000 ekin = 9.16617244364725 | erot = 10.2491623578655 | epot = -67.9120073811779 | etot = -48.4966725796651 +309000 ekin = 8.92159986058929 | erot = 10.0874162913126 | epot = -67.5056887285674 | etot = -48.4966725766655 +310000 ekin = 8.73563094099929 | erot = 9.9371510361822 | epot = -67.169454552446 | etot = -48.4966725752645 +311000 ekin = 8.61913259828634 | erot = 9.80527711015154 | epot = -66.9210822838146 | etot = -48.4966725753767 +312000 ekin = 8.56355763426529 | erot = 9.69617071432065 | epot = -66.7564009251108 | etot = -48.4966725765249 +313000 ekin = 8.54744454664532 | erot = 9.61223302160909 | epot = -66.6563501463599 | etot = -48.4966725781055 +314000 ekin = 8.54471031353907 | erot = 9.55468856186606 | epot = -66.5960714549334 | etot = -48.4966725795283 +315000 ekin = 8.53582675036285 | erot = 9.52360081787041 | epot = -66.5561001482904 | etot = -48.4966725800572 +316000 ekin = 8.50947902793441 | erot = 9.51910773892181 | epot = -66.5252593469131 | etot = -48.4966725800569 +317000 ekin = 8.46528361595108 | erot = 9.54310287693593 | epot = -66.5050590717006 | etot = -48.4966725788136 +318000 ekin = 8.42148334748388 | erot = 9.59812356341528 | epot = -66.516279487461 | etot = -48.4966725765619 +319000 ekin = 8.41172051674332 | erot = 9.68666529074796 | epot = -66.5950583814326 | etot = -48.4966725739414 +320000 ekin = 8.47631024940413 | erot = 9.81010411287936 | epot = -66.7830869341493 | etot = -48.4966725718658 +321000 ekin = 8.64981485679785 | erot = 9.96750014912045 | epot = -67.1139875771456 | etot = -48.4966725712273 +322000 ekin = 8.94886501909668 | erot = 10.1545796242721 | epot = -67.6001172159167 | etot = -48.4966725725479 +323000 ekin = 9.36436094198863 | erot = 10.3629464345255 | epot = -68.2239799526584 | etot = -48.4966725761443 +324000 ekin = 9.85762299126876 | erot = 10.5807030497635 | epot = -68.9349986231461 | etot = -48.4966725821139 +325000 ekin = 10.3675336373896 | erot = 10.7915336066481 | epot = -69.6557398310563 | etot = -48.4966725870186 +326000 ekin = 10.8169039905069 | erot = 10.9780749030532 | epot = -70.2916514883353 | etot = -48.4966725947751 +327000 ekin = 11.1080827252351 | erot = 11.1278633890661 | epot = -70.7326187147602 | etot = -48.4966726004589 +328000 ekin = 11.1668072003252 | erot = 11.235581979109 | epot = -70.8990617815916 | etot = -48.4966726021574 +329000 ekin = 10.967403256679 | erot = 11.3047655940184 | epot = -70.768841449617 | etot = -48.4966725989195 +330000 ekin = 10.5471219088133 | erot = 11.3459152750385 | epot = -70.3897097754691 | etot = -48.4966725916173 +331000 ekin = 9.99817977290763 | erot = 11.3709343468917 | epot = -69.8657867027959 | etot = -48.4966725829966 +332000 ekin = 9.43640210782927 | erot = 11.3868472546632 | epot = -69.319921938518 | etot = -48.4966725760255 +333000 ekin = 8.9627531487633 | erot = 11.3930028323085 | epot = -68.8524285534325 | etot = -48.4966725723606 +334000 ekin = 8.63845657354969 | erot = 11.3827647269613 | epot = -68.5178938722226 | etot = -48.4966725717116 +335000 ekin = 8.47696736450443 | erot = 11.3460820193678 | epot = -68.3197219598737 | etot = -48.4966725760015 +336000 ekin = 8.45129453005634 | erot = 11.2716956099987 | epot = -68.2196627183468 | etot = -48.4966725782917 +337000 ekin = 8.52855094860833 | erot = 11.1567863476686 | epot = -68.1820098764218 | etot = -48.4966725801449 +338000 ekin = 8.67667036350951 | erot = 11.0029242666098 | epot = -68.1762672115551 | etot = -48.4966725814358 +339000 ekin = 8.86840718542881 | erot = 10.8141117179184 | epot = -68.1791914857273 | etot = -48.4966725823801 +340000 ekin = 9.08074049345715 | erot = 10.5949858590616 | epot = -68.1723989357497 | etot = -48.4966725832309 +341000 ekin = 9.29280025524277 | erot = 10.3497144840129 | epot = -68.1391873233524 | etot = -48.4966725840967 +342000 ekin = 9.48478364392253 | erot = 10.0817821314002 | epot = -68.0632383602021 | etot = -48.4966725848794 +343000 ekin = 9.63889599726108 | erot = 9.7944839703947 | epot = -67.930052552996 | etot = -48.4966725853402 +344000 ekin = 9.7417975009077 | erot = 9.49171920193303 | epot = -67.7301892880911 | etot = -48.4966725852504 +345000 ekin = 9.78689625544432 | erot = 9.17855510441859 | epot = -67.4621239444743 | etot = -48.4966725846114 +346000 ekin = 9.77487619979532 | erot = 8.86098115604089 | epot = -67.1325299394068 | etot = -48.4966725835706 +347000 ekin = 9.71190434740935 | erot = 8.54542801630241 | epot = -66.7540049461477 | etot = -48.4966725824359 +348000 ekin = 9.60626623887659 | erot = 8.23797752716905 | epot = -66.340916347539 | etot = -48.4966725814934 +349000 ekin = 9.46512205487934 | erot = 7.94382241630924 | epot = -65.9056170520946 | etot = -48.496672580906 +350000 ekin = 9.29263921345274 | erot = 7.66718775573895 | epot = -65.4564995498442 | etot = -48.4966725806525 +351000 ekin = 9.09030704038404 | erot = 7.41172558158068 | epot = -64.9987052024842 | etot = -48.4966725805195 +352000 ekin = 8.85964507189034 | erot = 7.18116708502939 | epot = -64.5374847370686 | etot = -48.4966725801489 +353000 ekin = 8.60706719309285 | erot = 6.97993996553063 | epot = -64.083679737657 | etot = -48.4966725790335 +354000 ekin = 8.35365998674884 | erot = 6.81451510372734 | epot = -63.664847665859 | etot = -48.4966725753828 +355000 ekin = 8.13817060763887 | erot = 6.69316622833436 | epot = -63.3280094087146 | etot = -48.4966725727414 +356000 ekin = 8.00303344814134 | erot = 6.62071403038222 | epot = -63.120420047619 | etot = -48.4966725690954 +357000 ekin = 8.00329594799677 | erot = 6.60119920913289 | epot = -63.101167722592 | etot = -48.4966725654624 +358000 ekin = 8.19390069539973 | erot = 6.6365500519995 | epot = -63.3271233108175 | etot = -48.4966725634183 +359000 ekin = 8.60851483666456 | erot = 6.72479591296309 | epot = -63.8299833140449 | etot = -48.4966725644172 +360000 ekin = 9.24022555642119 | erot = 6.85875874182178 | epot = -64.5956568672064 | etot = -48.4966725689635 +361000 ekin = 10.0343517665272 | erot = 7.02601171013287 | epot = -65.5570360531664 | etot = -48.4966725765063 +362000 ekin = 10.8949623485035 | erot = 7.21007448017166 | epot = -66.6017094133605 | etot = -48.4966725846853 +363000 ekin = 11.7154060071658 | erot = 7.39407842266489 | epot = -67.606157020532 | etot = -48.4966725907012 +364000 ekin = 12.40572233359 | erot = 7.56453665264199 | epot = -68.4669315836044 | etot = -48.4966725973724 +365000 ekin = 12.8900700952231 | erot = 7.71262358053191 | epot = -69.0993662750143 | etot = -48.4966725992593 +366000 ekin = 13.1382701917079 | erot = 7.83636021672802 | epot = -69.4713030061121 | etot = -48.4966725976761 +367000 ekin = 13.1662433494648 | erot = 7.94108342053015 | epot = -69.6039993641331 | etot = -48.4966725941382 +368000 ekin = 13.021625732222 | erot = 8.03746300620857 | epot = -69.5557613271402 | etot = -48.4966725887097 +369000 ekin = 12.7699639205452 | erot = 8.13884083906406 | epot = -69.405477343072 | etot = -48.4966725834627 +370000 ekin = 12.4763633941236 | erot = 8.25852807052614 | epot = -69.2315640445023 | etot = -48.4966725798526 +371000 ekin = 12.1883522141967 | erot = 8.40712894602482 | epot = -69.0921537380662 | etot = -48.4966725778446 +372000 ekin = 11.9337668267027 | erot = 8.59209712214833 | epot = -69.0225365257837 | etot = -48.4966725769327 +373000 ekin = 11.7268114357708 | erot = 8.81820188226925 | epot = -69.0416858944192 | etot = -48.4966725763792 +374000 ekin = 11.5751062922416 | erot = 9.08799140196931 | epot = -69.1597702703733 | etot = -48.4966725761623 +375000 ekin = 11.4816771194464 | erot = 9.40179119698654 | epot = -69.3801408929934 | etot = -48.4966725765605 +376000 ekin = 11.441524446261 | erot = 9.75725267435531 | epot = -69.6954496985913 | etot = -48.4966725779749 +377000 ekin = 11.4364317356708 | erot = 10.1487019288236 | epot = -70.0818062452136 | etot = -48.4966725807192 +378000 ekin = 11.4326847178226 | erot = 10.5666289070243 | epot = -70.4959862088629 | etot = -48.496672584016 +379000 ekin = 11.3879261245005 | erot = 10.9960382478638 | epot = -70.8806369609932 | etot = -48.4966725886289 +380000 ekin = 11.2500883026257 | erot = 11.4211944009614 | epot = -71.1679552963687 | etot = -48.4966725927816 +381000 ekin = 10.972692122943 | erot = 11.826929103362 | epot = -71.2962938220293 | etot = -48.4966725957243 +382000 ekin = 10.52816021539 | erot = 12.1993149200452 | epot = -71.2241477321915 | etot = -48.4966725967563 +383000 ekin = 9.91669157180962 | erot = 12.5275908716532 | epot = -70.9409550387057 | etot = -48.4966725952429 +384000 ekin = 9.1730149286383 | erot = 12.8043890136506 | epot = -70.47407653408 | etot = -48.4966725917911 +385000 ekin = 8.36601181966598 | erot = 13.0251847436255 | epot = -69.8878691486834 | etot = -48.4966725853919 +386000 ekin = 7.59336935509946 | erot = 13.1937587055527 | epot = -69.2838006385302 | etot = -48.496672577878 +387000 ekin = 6.96355937778721 | erot = 13.3174316291766 | epot = -68.7776635784506 | etot = -48.4966725714869 +388000 ekin = 6.56667711261966 | erot = 13.4028350179168 | epot = -68.4661846989115 | etot = -48.4966725683751 +389000 ekin = 6.4452691147135 | erot = 13.4523416306507 | epot = -68.3942833609254 | etot = -48.4966726155612 +390000 ekin = 6.40022004920912 | erot = 13.5413190040259 | epot = -68.4382116193753 | etot = -48.4966725661403 +391000 ekin = 6.74670657784131 | erot = 13.6308036790081 | epot = -68.8741828739401 | etot = -48.4966726170907 +392000 ekin = 7.2705391073813 | erot = 13.5318497226518 | epot = -69.2990614444314 | etot = -48.4966726143983 +393000 ekin = 7.84211066748368 | erot = 13.3471669898704 | epot = -69.685950275308 | etot = -48.4966726179539 +394000 ekin = 8.41137168862949 | erot = 13.0851416289779 | epot = -69.9931859369659 | etot = -48.4966726193585 +395000 ekin = 8.94777378647123 | erot = 12.7509585841161 | epot = -70.1954049894802 | etot = -48.4966726188928 +396000 ekin = 9.44412388892699 | erot = 12.3562529221245 | epot = -70.2970494281421 | etot = -48.4966726170906 +397000 ekin = 9.91050995592809 | erot = 11.9175382863765 | epot = -70.3247208568255 | etot = -48.4966726145209 +398000 ekin = 10.3672265667405 | erot = 11.4545225019134 | epot = -70.3184216802706 | etot = -48.4966726116167 +399000 ekin = 10.8377881060969 | erot = 10.9888166293374 | epot = -70.3232773445268 | etot = -48.4966726090925 +400000 ekin = 11.3412083655784 | erot = 10.5421455765191 | epot = -70.3800265494431 | etot = -48.4966726073456 +401000 ekin = 11.8856989725166 | erot = 10.1353050509382 | epot = -70.5176766301186 | etot = -48.4966726066638 +402000 ekin = 12.4648693384578 | erot = 9.78704273787232 | epot = -70.7485846834432 | etot = -48.4966726071131 +403000 ekin = 13.0574032172325 | erot = 9.5128760737579 | epot = -71.0669518996327 | etot = -48.4966726086423 +404000 ekin = 13.62915634253 | erot = 9.32384163730287 | epot = -71.4496705902163 | etot = -48.4966726103835 +405000 ekin = 14.1398204789976 | erot = 9.22499609598332 | epot = -71.8614891889854 | etot = -48.4966726140045 +406000 ekin = 14.5379075449307 | erot = 9.214739936244 | epot = -72.2493200997808 | etot = -48.4966726186061 +407000 ekin = 14.7678000074139 | erot = 9.28285845908595 | epot = -72.5473310902443 | etot = -48.4966726237445 +408000 ekin = 14.7748392328133 | erot = 9.41288741277312 | epot = -72.6843992736487 | etot = -48.4966726280623 +409000 ekin = 14.5211191200334 | erot = 9.58494933065888 | epot = -72.6027410803731 | etot = -48.4966726296808 +410000 ekin = 14.0080722078323 | erot = 9.780506516484 | epot = -72.2852513516104 | etot = -48.4966726272942 +411000 ekin = 13.2885633490821 | erot = 9.98745844074488 | epot = -71.7726944110176 | etot = -48.4966726211907 +412000 ekin = 12.4602105802628 | erot = 10.2020245096471 | epot = -71.1589077031306 | etot = -48.4966726132206 +413000 ekin = 11.6411968847745 | erot = 10.4265056500176 | epot = -70.5643751405642 | etot = -48.4966726057721 +414000 ekin = 10.9403488034793 | erot = 10.6647067440041 | epot = -70.1017281481897 | etot = -48.4966726007063 +415000 ekin = 10.4337835958954 | erot = 10.9176175688985 | epot = -69.8480737636843 | etot = -48.4966725988903 +416000 ekin = 10.1537726116244 | erot = 11.1808649833009 | epot = -69.8313101952265 | etot = -48.4966726003011 +417000 ekin = 10.0887098231028 | erot = 11.4440532452132 | epot = -70.0294356728343 | etot = -48.4966726045183 +418000 ekin = 10.1900748296408 | erot = 11.6914864860004 | epot = -70.3782339258458 | etot = -48.4966726102046 +419000 ekin = 10.3882021396926 | erot = 11.9042621356366 | epot = -70.7891368916753 | etot = -48.4966726163462 +420000 ekin = 10.6068294649483 | erot = 12.0629207258313 | epot = -71.1664228124895 | etot = -48.4966726217099 +421000 ekin = 10.7783620216856 | erot = 12.1507790873647 | epot = -71.4258137343316 | etot = -48.4966726252813 +422000 ekin = 10.8559244969741 | erot = 12.157227583968 | epot = -71.5098247075273 | etot = -48.4966726265852 +423000 ekin = 10.8187145658756 | erot = 12.0798940410381 | epot = -71.3952812326911 | etot = -48.4966726257774 +424000 ekin = 10.6702271597672 | erot = 11.9248162769271 | epot = -71.0917160600862 | etot = -48.4966726233918 +425000 ekin = 10.432682376079 | erot = 11.7046834731879 | epot = -70.634038469227 | etot = -48.49667261996 +426000 ekin = 10.1418512279923 | erot = 11.4360680199872 | epot = -70.0745918638435 | etot = -48.4966726158641 +427000 ekin = 9.84290131620358 | erot = 11.1364780215289 | epot = -69.4760519492654 | etot = -48.4966726115329 +428000 ekin = 9.58662756132271 | erot = 10.8219607622248 | epot = -68.9052609309321 | etot = -48.4966726073846 +429000 ekin = 9.42385367701729 | erot = 10.5054247282245 | epot = -68.425951009597 | etot = -48.4966726043552 +430000 ekin = 9.39326971066484 | erot = 10.1945970633525 | epot = -68.0845393772879 | etot = -48.4966726032706 +431000 ekin = 9.51026104609048 | erot = 9.89118956778029 | epot = -67.8981232184479 | etot = -48.4966726045772 +432000 ekin = 9.76020464993469 | erot = 9.59158522244582 | epot = -67.8484624803373 | etot = -48.4966726079568 +433000 ekin = 10.1011132166032 | erot = 9.28935747992221 | epot = -67.8871433087259 | etot = -48.4966726122005 +434000 ekin = 10.4772946453592 | erot = 8.97915707057065 | epot = -67.953124331572 | etot = -48.4966726156421 +435000 ekin = 10.8390965471279 | erot = 8.66047090163762 | epot = -67.9962400658339 | etot = -48.4966726170684 +436000 ekin = 11.1581846565891 | erot = 8.3392707492989 | epot = -67.9941280217496 | etot = -48.4966726158617 +437000 ekin = 11.4322684558167 | erot = 8.02673002727517 | epot = -67.9556710974744 | etot = -48.4966726143825 +438000 ekin = 11.667172080674 | erot = 7.73476573347702 | epot = -67.8986104279902 | etot = -48.4966726138391 +439000 ekin = 11.8579368223507 | erot = 7.47155579534428 | epot = -67.8261652326396 | etot = -48.4966726149446 +440000 ekin = 11.9818235336974 | erot = 7.23965689696261 | epot = -67.7181530477202 | etot = -48.4966726170602 +441000 ekin = 12.0063643091956 | erot = 7.03716778990077 | epot = -67.5402047178279 | etot = -48.4966726187316 +442000 ekin = 11.9008309355903 | erot = 6.85995053951222 | epot = -67.2574540950028 | etot = -48.4966726199003 +443000 ekin = 11.6372457710069 | erot = 6.70222774768632 | epot = -66.8361461367792 | etot = -48.496672618086 +444000 ekin = 11.2404935703067 | erot = 6.56274006493714 | epot = -66.2999062491787 | etot = -48.4966726139348 +445000 ekin = 10.7717210496791 | erot = 6.44292159848536 | epot = -65.7113152554569 | etot = -48.4966726072924 +446000 ekin = 10.3146345399971 | erot = 6.34495994126715 | epot = -65.1562670843461 | etot = -48.4966726030818 +447000 ekin = 9.93895886679998 | erot = 6.27103072197052 | epot = -64.7066621875731 | etot = -48.4966725988026 +448000 ekin = 9.70550645608578 | erot = 6.22337425450189 | epot = -64.4255533068205 | etot = -48.4966725962328 +449000 ekin = 9.65303357368844 | erot = 6.20344657438156 | epot = -64.3531527440187 | etot = -48.4966725959487 +450000 ekin = 9.78741215229977 | erot = 6.2110055622371 | epot = -64.4950903141346 | etot = -48.4966725995977 +451000 ekin = 10.0726697695314 | erot = 6.24121610507662 | epot = -64.8105584783937 | etot = -48.4966726037857 +452000 ekin = 10.4498627201613 | erot = 6.28789558017872 | epot = -65.2344309085489 | etot = -48.4966726082089 +453000 ekin = 10.8573529820916 | erot = 6.34427199361566 | epot = -65.6982975880137 | etot = -48.4966726123064 +454000 ekin = 11.2383729595004 | erot = 6.40217211179823 | epot = -66.1372176874595 | etot = -48.4966726161609 +455000 ekin = 11.5411597564324 | erot = 6.45158842061081 | epot = -66.4894207971864 | etot = -48.4966726201432 +456000 ekin = 11.7145965069649 | erot = 6.4809593201101 | epot = -66.6922284512886 | etot = -48.4966726242136 +457000 ekin = 11.7080889257685 | erot = 6.4790494806095 | epot = -66.6838110338662 | etot = -48.4966726274882 +458000 ekin = 11.4817974385095 | erot = 6.43838338687774 | epot = -66.4168534538014 | etot = -48.4966726284142 +459000 ekin = 11.0260461729846 | erot = 6.35890594746662 | epot = -65.8816247459421 | etot = -48.4966726254909 +460000 ekin = 10.3811213891568 | erot = 6.25005112058627 | epot = -65.1278451279094 | etot = -48.4966726181663 +461000 ekin = 9.645004007251 | erot = 6.13001722353708 | epot = -64.2716938384256 | etot = -48.4966726076375 +462000 ekin = 8.96155334211992 | erot = 6.02325653342169 | epot = -63.4814824659819 | etot = -48.4966725904403 +463000 ekin = 8.49356022965856 | erot = 5.96064229272574 | epot = -62.9508751084221 | etot = -48.4966725860378 +464000 ekin = 8.31098322700801 | erot = 5.95399558727495 | epot = -62.7616514011101 | etot = -48.4966725868272 +465000 ekin = 8.41527289817271 | erot = 6.00555163247446 | epot = -62.9174971228056 | etot = -48.4966725921584 +466000 ekin = 8.74071951180857 | erot = 6.10745202461889 | epot = -63.3448441360501 | etot = -48.4966725996226 +467000 ekin = 8.8864065486669 | erot = 6.32601497544667 | epot = -63.7090940528194 | etot = -48.4966725287058 +468000 ekin = 9.07505160348781 | erot = 6.75512448014557 | epot = -64.3268486409024 | etot = -48.496672557269 +469000 ekin = 9.43618930734023 | erot = 6.98018590412308 | epot = -64.9130477258384 | etot = -48.4966725143751 +470000 ekin = 9.53891928920126 | erot = 7.05614003958624 | epot = -65.091731842129 | etot = -48.4966725133415 +471000 ekin = 9.47129866753448 | erot = 7.09012582281433 | epot = -65.0580969997056 | etot = -48.4966725093568 +472000 ekin = 9.2921903929762 | erot = 7.08038845065489 | epot = -64.8692513475735 | etot = -48.4966725039424 +473000 ekin = 9.07859106352921 | erot = 7.03223766268143 | epot = -64.6075012244862 | etot = -48.4966724982756 +474000 ekin = 8.90859119080075 | erot = 6.95657374548138 | epot = -64.3618374293708 | etot = -48.4966724930887 +475000 ekin = 8.85085237799473 | erot = 6.86788557833288 | epot = -64.2154104452115 | etot = -48.4966724888839 +476000 ekin = 8.95844704218284 | erot = 6.78173938273948 | epot = -64.2368589109303 | etot = -48.496672486008 +477000 ekin = 9.2644564286688 | erot = 6.71235576621399 | epot = -64.4734846831893 | etot = -48.4966724883065 +478000 ekin = 9.75673758778777 | erot = 6.67310243752362 | epot = -64.9265125144516 | etot = -48.4966724891402 +479000 ekin = 10.4083719413681 | erot = 6.67104131555415 | epot = -65.5760857487059 | etot = -48.4966724917836 +480000 ekin = 11.178638769262 | erot = 6.70609770630459 | epot = -66.3814089720533 | etot = -48.4966724964866 +481000 ekin = 11.955017983466 | erot = 6.7757371292224 | epot = -67.22742764226 | etot = -48.4966725295717 +482000 ekin = 12.1969877155843 | erot = 6.9718210159753 | epot = -67.665481132394 | etot = -48.4966724008345 +483000 ekin = 12.8315687002499 | erot = 7.27453378452712 | epot = -68.6027750199974 | etot = -48.4966725352203 +484000 ekin = 13.1379089548664 | erot = 7.35121017886252 | epot = -68.9857915492807 | etot = -48.4966724155518 +485000 ekin = 13.1455744815507 | erot = 7.3913203100864 | epot = -69.033567208332 | etot = -48.4966724166949 +486000 ekin = 12.8847677060002 | erot = 7.41820327753848 | epot = -68.7996433974538 | etot = -48.4966724139151 +487000 ekin = 12.3995023295787 | erot = 7.43730294201701 | epot = -68.3334776794578 | etot = -48.4966724078621 +488000 ekin = 11.7801246298361 | erot = 7.45872842910054 | epot = -67.7355254588077 | etot = -48.496672399871 +489000 ekin = 11.1454971167096 | erot = 7.49387389625014 | epot = -67.1360434047318 | etot = -48.4966723917721 +490000 ekin = 10.6174118656957 | erot = 7.55177149144182 | epot = -66.6658557429297 | etot = -48.4966723857921 +491000 ekin = 10.2893788237472 | erot = 7.63548116164754 | epot = -66.421532369588 | etot = -48.4966723841933 +492000 ekin = 10.1956274376079 | erot = 7.73922358370761 | epot = -66.4315234096592 | etot = -48.4966723883437 +493000 ekin = 10.2924671649501 | erot = 7.84793186663804 | epot = -66.6370714291378 | etot = -48.4966723975496 +494000 ekin = 10.4668249564047 | erot = 7.94111684625574 | epot = -66.9046142110857 | etot = -48.4966724084252 +495000 ekin = 10.5791383441902 | erot = 8.00124026343994 | epot = -67.0770510235029 | etot = -48.4966724158728 +496000 ekin = 10.5277635544026 | erot = 8.02342438970481 | epot = -67.0478603599964 | etot = -48.496672415889 +497000 ekin = 10.3008638581338 | erot = 8.02081822152689 | epot = -66.8183544878886 | etot = -48.496672408228 +498000 ekin = 9.98303008285126 | erot = 8.02168645223716 | epot = -66.5013889316258 | etot = -48.4966723965374 +499000 ekin = 9.71342589188279 | erot = 8.05962720415388 | epot = -66.2697254819054 | etot = -48.4966723858687 +500000 ekin = 9.62351689111993 | erot = 8.16244515238151 | epot = -66.2826344234889 | etot = -48.4966723799875 +501000 ekin = 9.78787333396133 | erot = 8.34447303671244 | epot = -66.6290187508761 | etot = -48.4966723802023 +502000 ekin = 10.2050108702547 | erot = 8.6037048525824 | epot = -67.3053881086344 | etot = -48.4966723857973 +503000 ekin = 10.8051989674815 | erot = 8.92246829122841 | epot = -68.2243396539195 | etot = -48.4966723952096 +504000 ekin = 11.4710453970551 | erot = 9.26984220622738 | epot = -69.2375600102568 | etot = -48.4966724069743 +505000 ekin = 12.0583532743051 | erot = 9.60506055563649 | epot = -70.1600862495841 | etot = -48.4966724196425 +506000 ekin = 12.4169616299833 | erot = 9.88273601247277 | epot = -70.796370073167 | etot = -48.4966724307109 +507000 ekin = 12.4225762032897 | erot = 10.0614429671731 | epot = -70.9806916066885 | etot = -48.4966724362257 +508000 ekin = 12.0224546478147 | erot = 10.1150484290289 | epot = -70.634175509719 | etot = -48.4966724328754 +509000 ekin = 11.2713256108322 | erot = 10.0417150355121 | epot = -69.8097130672669 | etot = -48.4966724209226 +510000 ekin = 10.3259224264659 | erot = 9.86440101433983 | epot = -68.6869958452246 | etot = -48.4966724044189 +511000 ekin = 9.39566767794845 | erot = 9.62224126640847 | epot = -67.5145813329448 | etot = -48.4966723885879 +512000 ekin = 8.67739606863532 | erot = 9.3582345202646 | epot = -66.5323029667131 | etot = -48.4966723778132 +513000 ekin = 8.30173505002016 | erot = 9.10874451686367 | epot = -65.907151940734 | etot = -48.4966723738502 +514000 ekin = 8.31133758542276 | erot = 8.90213046048018 | epot = -65.7101404213344 | etot = -48.4966723754314 +515000 ekin = 8.65105183703162 | erot = 8.75142823022383 | epot = -65.8991524514168 | etot = -48.4966723841614 +516000 ekin = 9.19545504802738 | erot = 8.6502059078921 | epot = -66.3423333511625 | etot = -48.496672395243 +517000 ekin = 9.7894801348344 | erot = 8.58459334665713 | epot = -66.8707458886812 | etot = -48.4966724071896 +518000 ekin = 10.2719405203476 | erot = 8.53610767676887 | epot = -67.3047206152534 | etot = -48.496672418137 +519000 ekin = 10.503561904012 | erot = 8.48509741611018 | epot = -67.4853317484724 | etot = -48.4966724283503 +520000 ekin = 10.3837804905294 | erot = 8.41855293461474 | epot = -67.2990058538689 | etot = -48.4966724287248 +521000 ekin = 9.91971480318631 | erot = 8.33012920358482 | epot = -66.7465164260311 | etot = -48.4966724192599 +522000 ekin = 9.25580910208737 | erot = 8.22471517243627 | epot = -65.9771966778249 | etot = -48.4966724033013 +523000 ekin = 8.61677254374638 | erot = 8.11873116214327 | epot = -65.2321760933171 | etot = -48.4966723874275 +524000 ekin = 8.22312599625895 | erot = 8.03533827060582 | epot = -64.7551366426722 | etot = -48.4966723758074 +525000 ekin = 8.23096919100507 | erot = 7.99952905911197 | epot = -64.7271706204061 | etot = -48.4966723702891 +526000 ekin = 8.70541343274283 | erot = 8.03327780735268 | epot = -65.2353636116848 | etot = -48.4966723715893 +527000 ekin = 9.61054447390767 | erot = 8.14859195675917 | epot = -66.2558088113888 | etot = -48.496672380722 +528000 ekin = 10.8064190210713 | erot = 8.34203048709499 | epot = -67.6451219043045 | etot = -48.4966723961382 +529000 ekin = 12.074894702288 | erot = 8.593011410005 | epot = -69.164578526047 | etot = -48.496672413754 +530000 ekin = 13.177289905511 | erot = 8.86731230206088 | epot = -70.5412746358855 | etot = -48.4966724283136 +531000 ekin = 13.9222479331122 | erot = 9.12596646770331 | epot = -71.5448868368323 | etot = -48.4966724360168 +532000 ekin = 14.2109040111186 | erot = 9.33621159855988 | epot = -72.0437880461509 | etot = -48.4966724364724 +533000 ekin = 14.03934960496 | erot = 9.47948522973857 | epot = -72.0155072660371 | etot = -48.4966724313386 +534000 ekin = 13.4765937111696 | erot = 9.55437050364981 | epot = -71.5276366365961 | etot = -48.4966724217767 +535000 ekin = 12.6476855099239 | erot = 9.57521298729339 | epot = -70.719570906088 | etot = -48.4966724088707 +536000 ekin = 11.7187499511252 | erot = 9.56662150347728 | epot = -69.782043849765 | etot = -48.4966723951626 +537000 ekin = 10.8667161280631 | erot = 9.55558575452886 | epot = -68.9189742663218 | etot = -48.4966723837298 +538000 ekin = 10.2407642555984 | erot = 9.56460479407725 | epot = -68.3020414264008 | etot = -48.4966723767251 +539000 ekin = 9.93256310304282 | erot = 9.60813474980997 | epot = -68.0373702277795 | etot = -48.4966723749267 +540000 ekin = 9.96635059453905 | erot = 9.69366995175983 | epot = -68.1566929214946 | etot = -48.4966723751957 +541000 ekin = 10.3033434565407 | erot = 9.8245277345196 | epot = -68.6245435736411 | etot = -48.4966723825808 +542000 ekin = 10.8374546470991 | erot = 9.99210203730023 | epot = -69.3262290764191 | etot = -48.4966723920197 +543000 ekin = 11.4320363085197 | erot = 10.1839460986223 | epot = -70.112654808752 | etot = -48.49667240161 +544000 ekin = 11.9481549487224 | erot = 10.3868550357396 | epot = -70.8316823940766 | etot = -48.4966724096146 +545000 ekin = 12.2696023021453 | erot = 10.5892508891687 | epot = -71.355525606049 | etot = -48.496672414735 +546000 ekin = 12.3217483706317 | erot = 10.7831241362942 | epot = -71.6015449232215 | etot = -48.4966724162956 +547000 ekin = 12.081509089866 | erot = 10.9652333442778 | epot = -71.5434148484535 | etot = -48.4966724143097 +548000 ekin = 11.5772594483449 | erot = 11.1370572249196 | epot = -71.2109890828336 | etot = -48.4966724095691 +549000 ekin = 10.8796146423279 | erot = 11.302741530119 | epot = -70.6790285756037 | etot = -48.4966724031568 +550000 ekin = 10.0861650600912 | erot = 11.4673420616849 | epot = -70.0501795180752 | etot = -48.4966723962991 +551000 ekin = 9.30420856259773 | erot = 11.634606251307 | epot = -69.4354872039898 | etot = -48.496672390085 +552000 ekin = 8.63456852526814 | erot = 11.8051739021451 | epot = -68.9364148128166 | etot = -48.4966723854034 +553000 ekin = 8.15765857157046 | erot = 11.9755314527545 | epot = -68.6298624072797 | etot = -48.4966723829548 +554000 ekin = 7.92204387539979 | erot = 12.1379035109624 | epot = -68.5566197695225 | etot = -48.4966723831603 +555000 ekin = 7.93668594973216 | erot = 12.2813102396174 | epot = -68.7146685753788 | etot = -48.4966723860292 +556000 ekin = 8.16908147835047 | erot = 12.3937793343126 | epot = -69.059533203634 | etot = -48.4966723909709 +557000 ekin = 8.55144497224257 | erot = 12.4654791728174 | epot = -69.5135965419306 | etot = -48.4966723968706 +558000 ekin = 8.99506879129248 | erot = 12.4919043884456 | epot = -69.9836455820569 | etot = -48.4966724023188 +559000 ekin = 9.40988612193456 | erot = 12.4759637500203 | epot = -70.3825222780999 | etot = -48.4966724061451 +560000 ekin = 9.72239125486885 | erot = 12.4279361390898 | epot = -70.6469998019808 | etot = -48.4966724080221 +561000 ekin = 9.88412985930847 | erot = 12.3629252843479 | epot = -70.7437275520998 | etot = -48.4966724084435 +562000 ekin = 9.87014392585068 | erot = 12.2969140239501 | epot = -70.6637303577301 | etot = -48.4966724079293 +563000 ekin = 9.67269052976824 | erot = 12.2435461742289 | epot = -70.4129091123746 | etot = -48.4966724083774 +564000 ekin = 9.29561869654335 | erot = 12.2123745870678 | epot = -70.0046656891709 | etot = -48.4966724055598 +565000 ekin = 8.77967610188736 | erot = 12.2075615848959 | epot = -69.4839100879458 | etot = -48.4966724011626 +566000 ekin = 8.19459477305683 | erot = 12.2284388471579 | epot = -68.9197060161937 | etot = -48.4966723959789 +567000 ekin = 7.62573923576375 | erot = 12.2693533996009 | epot = -68.3917650267332 | etot = -48.4966723913686 +568000 ekin = 7.1540405418275 | erot = 12.3199400383551 | epot = -67.9706529686644 | etot = -48.4966723884818 +569000 ekin = 6.83717313923576 | erot = 12.3666389683348 | epot = -67.7004844953262 | etot = -48.4966723877556 +570000 ekin = 6.69956781471509 | erot = 12.395512588354 | epot = -67.5917527919448 | etot = -48.4966723888758 +571000 ekin = 6.73320809607387 | erot = 12.3955019362998 | epot = -67.6253824234367 | etot = -48.496672391063 +572000 ekin = 6.90669043395716 | erot = 12.3609011894105 | epot = -67.7642640154729 | etot = -48.4966723921052 +573000 ekin = 7.18429647827011 | erot = 12.2951299554893 | epot = -67.976098828917 | etot = -48.4966723951576 +574000 ekin = 7.52006639760762 | erot = 12.2050646486002 | epot = -68.2218034429552 | etot = -48.4966723967474 +575000 ekin = 7.87441000635079 | erot = 12.0985403158716 | epot = -68.4696227188286 | etot = -48.4966723966062 +576000 ekin = 8.23152231491051 | erot = 11.986305371123 | epot = -68.714500081168 | etot = -48.4966723951345 +577000 ekin = 8.59621090785601 | erot = 11.8802945474195 | epot = -68.9731778483469 | etot = -48.4966723930714 +578000 ekin = 8.98550446113749 | erot = 11.7917589254008 | epot = -69.2739357776107 | etot = -48.4966723910724 +579000 ekin = 9.42040764628024 | erot = 11.7296557360612 | epot = -69.6467357718763 | etot = -48.4966723895348 +580000 ekin = 9.92026928431491 | erot = 11.6994636247578 | epot = -70.1164052980429 | etot = -48.4966723889702 +581000 ekin = 10.4812356258575 | erot = 11.703677625259 | epot = -70.6815856415275 | etot = -48.496672390411 +582000 ekin = 11.0803741505447 | erot = 11.7381628956607 | epot = -71.3152094398488 | etot = -48.4966723936434 +583000 ekin = 11.6832905431688 | erot = 11.789805158158 | epot = -71.9697681008392 | etot = -48.4966723995124 +584000 ekin = 12.2265963016612 | erot = 11.8360805991666 | epot = -72.5593493091893 | etot = -48.4966724083615 +585000 ekin = 12.6146924453256 | erot = 11.8453302035176 | epot = -72.9566950678144 | etot = -48.4966724189713 +586000 ekin = 12.7381776542714 | erot = 11.7813880280281 | epot = -73.0162381105139 | etot = -48.4966724282144 +587000 ekin = 12.5064805858531 | erot = 11.6131474320443 | epot = -72.6163004503738 | etot = -48.4966724324764 +588000 ekin = 11.8864734315354 | erot = 11.3251009525692 | epot = -71.7082468122181 | etot = -48.4966724281136 +589000 ekin = 10.9473869135865 | erot = 10.9235098587313 | epot = -70.3675691878643 | etot = -48.4966724155465 +590000 ekin = 9.8603569687158 | erot = 10.4344934450019 | epot = -68.7915228117525 | etot = -48.4966723980348 +591000 ekin = 8.85631509729197 | erot = 9.89621562656566 | epot = -67.2492031047675 | etot = -48.4966723809099 +592000 ekin = 8.15513077390852 | erot = 9.34935781093818 | epot = -66.0011609547222 | etot = -48.4966723698755 +593000 ekin = 7.8886066686561 | erot = 8.82965609782248 | epot = -65.2149351345734 | etot = -48.4966723680948 +594000 ekin = 8.05760926838463 | erot = 8.36349649524626 | epot = -64.9177781380018 | etot = -48.4966723743709 +595000 ekin = 8.55177999820547 | erot = 7.96715997630488 | epot = -65.0156123582395 | etot = -48.4966723837292 +596000 ekin = 9.20240795646935 | erot = 7.64971555626626 | epot = -65.3487959079192 | etot = -48.4966723951836 +597000 ekin = 9.82563991120174 | erot = 7.41365255179059 | epot = -65.7359648663368 | etot = -48.4966724033444 +598000 ekin = 10.2831958981737 | erot = 7.25474571557566 | epot = -66.0346140228186 | etot = -48.4966724090693 +599000 ekin = 10.482354848241 | erot = 7.16384844604204 | epot = -66.1428757065455 | etot = -48.4966724122625 +600000 ekin = 10.3776559577961 | erot = 7.12899314640775 | epot = -66.003321516627 | etot = -48.4966724124232 +601000 ekin = 9.97447570398641 | erot = 7.13881295944498 | epot = -65.609961072411 | etot = -48.4966724089796 +602000 ekin = 9.33239148590697 | erot = 7.18604650079972 | epot = -65.0151103886242 | etot = -48.4966724019175 +603000 ekin = 8.56059728310519 | erot = 7.26939823178089 | epot = -64.3266679073028 | etot = -48.4966723924168 +604000 ekin = 7.79844425920136 | erot = 7.39226229323277 | epot = -63.687378935498 | etot = -48.4966723830639 +605000 ekin = 7.18334355706252 | erot = 7.5587573348131 | epot = -63.2387732679006 | etot = -48.4966723760249 +606000 ekin = 6.82339792277614 | erot = 7.77079572205225 | epot = -63.0908660164404 | etot = -48.496672371612 +607000 ekin = 6.78106761293196 | erot = 8.02640715105649 | epot = -63.304147135455 | etot = -48.4966723714665 +608000 ekin = 7.06650520941636 | erot = 8.31925929522833 | epot = -63.8824368788021 | etot = -48.4966723741574 +609000 ekin = 7.64869014778026 | erot = 8.6406373788116 | epot = -64.7859999055606 | etot = -48.4966723789688 +610000 ekin = 8.45880674199481 | erot = 8.97898134765573 | epot = -65.9344604773792 | etot = -48.4966723877287 +611000 ekin = 9.40012632079646 | erot = 9.32028280858585 | epot = -67.2170815245449 | etot = -48.4966723951626 +612000 ekin = 10.372486444167 | erot = 9.65110388606836 | epot = -68.520262733295 | etot = -48.4966724030596 +613000 ekin = 11.2738822446324 | erot = 9.95564408209938 | epot = -69.7261987373353 | etot = -48.4966724106034 +614000 ekin = 12.0134738011361 | erot = 10.2166935700791 | epot = -70.7268397869989 | etot = -48.4966724157837 +615000 ekin = 12.5325228236193 | erot = 10.4217069667446 | epot = -71.4509022073077 | etot = -48.4966724169438 +616000 ekin = 12.825829471173 | erot = 10.5664745452712 | epot = -71.8889764296329 | etot = -48.4966724131887 +617000 ekin = 12.9484167494881 | erot = 10.6576196900895 | epot = -72.1027088453135 | etot = -48.4966724057359 +618000 ekin = 12.9984754660186 | erot = 10.7112673341617 | epot = -72.2064151974673 | etot = -48.4966723972869 +619000 ekin = 13.0833633892504 | erot = 10.7483523556568 | epot = -72.3283881359066 | etot = -48.4966723909994 +620000 ekin = 13.2805224347085 | erot = 10.7880868966295 | epot = -72.5652817201818 | etot = -48.4966723888438 +621000 ekin = 13.6153158271335 | erot = 10.8424788949131 | epot = -72.954467112884 | etot = -48.4966723908374 +622000 ekin = 14.0617052046194 | erot = 10.9128304449266 | epot = -73.4712080456802 | etot = -48.4966723961342 +623000 ekin = 14.5562524524307 | erot = 10.9888554748175 | epot = -74.0417803306096 | etot = -48.4966724033615 +624000 ekin = 15.0184966480745 | erot = 11.0501520933759 | epot = -74.5653211520102 | etot = -48.4966724105598 +625000 ekin = 15.374006744184 | erot = 11.0719318061442 | epot = -74.9426109654702 | etot = -48.496672415142 +626000 ekin = 15.5799785500752 | erot = 11.0340258807614 | epot = -75.1106768463473 | etot = -48.4966724155108 +627000 ekin = 15.638740686841 | erot = 10.9274345484131 | epot = -75.0628476476207 | etot = -48.4966724123666 +628000 ekin = 15.5850466430001 | erot = 10.7544368612038 | epot = -74.8361559130623 | etot = -48.4966724088584 +629000 ekin = 15.4527585940654 | erot = 10.522207406829 | epot = -74.4716384083982 | etot = -48.4966724075037 +630000 ekin = 15.2487640712961 | erot = 10.2369904052399 | epot = -73.9824268848523 | etot = -48.4966724083164 +631000 ekin = 14.954630859851 | erot = 9.9035059260959 | epot = -73.3548091954574 | etot = -48.4966724095105 +632000 ekin = 14.5471297167831 | erot = 9.52778248753166 | epot = -72.5715846136179 | etot = -48.4966724093032 +633000 ekin = 14.0259983537531 | erot = 9.11935081543026 | epot = -71.6420215736341 | etot = -48.4966724044507 +634000 ekin = 13.434893448857 | erot = 8.69195919080616 | epot = -70.6235250390008 | etot = -48.4966723993376 +635000 ekin = 12.8248958276813 | erot = 8.26734491141948 | epot = -69.5889131330689 | etot = -48.4966723939681 +636000 ekin = 12.2634798859135 | erot = 7.86620866042701 | epot = -68.6263609335985 | etot = -48.496672387258 +637000 ekin = 11.8378305092479 | erot = 7.50870022727772 | epot = -67.8432031169467 | etot = -48.496672380421 +638000 ekin = 11.6379266195945 | erot = 7.21309192660197 | epot = -67.3476909220984 | etot = -48.496672375902 +639000 ekin = 11.7309756692676 | erot = 6.9935850958859 | epot = -67.2212331387219 | etot = -48.4966723735684 +640000 ekin = 12.1483860993111 | erot = 6.85513197124742 | epot = -67.5001904465738 | etot = -48.4966723760153 +641000 ekin = 12.8580389630882 | erot = 6.79197676462279 | epot = -68.1466881105606 | etot = -48.4966723828496 +642000 ekin = 13.767624186513 | erot = 6.78663459553832 | epot = -69.0509311760037 | etot = -48.4966723939524 +643000 ekin = 14.7311148046468 | erot = 6.81269225388644 | epot = -70.0404794653527 | etot = -48.4966724068195 +644000 ekin = 15.5770857379193 | erot = 6.83998967566507 | epot = -70.9137478318837 | etot = -48.4966724182993 +645000 ekin = 16.1508405484789 | erot = 6.84150218311769 | epot = -71.4890151570364 | etot = -48.4966724254398 +646000 ekin = 16.3517339376772 | erot = 6.79972807946899 | epot = -71.6481344439803 | etot = -48.4966724268342 +647000 ekin = 16.1521813974457 | erot = 6.71011075270204 | epot = -71.3589645730051 | etot = -48.4966724228573 +648000 ekin = 15.5941452914098 | erot = 6.58036041645482 | epot = -70.6711781230536 | etot = -48.496672415189 +649000 ekin = 14.7689091850159 | erot = 6.42695236567124 | epot = -69.6925339566958 | etot = -48.4966724060086 +650000 ekin = 13.7897851521548 | erot = 6.27009414201309 | epot = -68.5565516914091 | etot = -48.4966723972413 +651000 ekin = 12.7827854663786 | erot = 6.12965793177462 | epot = -67.409115783844 | etot = -48.4966723856907 +652000 ekin = 11.8480628892552 | erot = 6.02011822002166 | epot = -66.3648534921166 | etot = -48.4966723828397 +653000 ekin = 11.0202985972919 | erot = 5.94865375220468 | epot = -65.465624731493 | etot = -48.4966723819965 +654000 ekin = 10.3091031180503 | erot = 5.91728137261365 | epot = -64.7230568731607 | etot = -48.4966723824968 +655000 ekin = 9.70839056864199 | erot = 5.92392072345228 | epot = -64.1289836756226 | etot = -48.4966723835284 +656000 ekin = 9.20726106546127 | erot = 5.96375787147846 | epot = -63.6676913212765 | etot = -48.4966723843368 +657000 ekin = 8.80019228929313 | erot = 6.03073521932157 | epot = -63.3275998929669 | etot = -48.4966723843521 +658000 ekin = 8.49429330435421 | erot = 6.11901386846824 | epot = -63.1099795561543 | etot = -48.4966723833319 +659000 ekin = 8.31163970837388 | erot = 6.22415392584487 | epot = -63.0324660157173 | etot = -48.4966723814985 +660000 ekin = 8.2857168726607 | erot = 6.34359481939331 | epot = -63.1259840714867 | etot = -48.4966723794327 +661000 ekin = 8.45063623879217 | erot = 6.47625697344822 | epot = -63.4235655907463 | etot = -48.4966723785059 +662000 ekin = 8.82527447336867 | erot = 6.62126989852133 | epot = -63.9432167515224 | etot = -48.4966723796324 +663000 ekin = 9.37687400888537 | erot = 6.77176565493101 | epot = -64.6453120552966 | etot = -48.4966723914803 +664000 ekin = 10.0161883293663 | erot = 6.9167347170585 | epot = -65.4295954441715 | etot = -48.4966723977466 +665000 ekin = 10.6568075639073 | erot = 7.05202630068255 | epot = -66.2055062687951 | etot = -48.4966724042053 +666000 ekin = 11.2095129989439 | erot = 7.17560031612115 | epot = -66.8817857236717 | etot = -48.4966724086066 +667000 ekin = 11.6073208200519 | erot = 7.28956566879928 | epot = -67.3935588983753 | etot = -48.4966724095241 +668000 ekin = 11.8262434819787 | erot = 7.40047545934628 | epot = -67.7233913482482 | etot = -48.4966724069232 +669000 ekin = 11.8877773973786 | erot = 7.51673035650595 | epot = -67.9011801561976 | etot = -48.4966724023131 +670000 ekin = 11.8402449207958 | erot = 7.64485197463754 | epot = -67.9817692948627 | etot = -48.4966723994295 +671000 ekin = 11.7215972610062 | erot = 7.78648852076395 | epot = -68.0047581793401 | etot = -48.49667239757 +672000 ekin = 11.5567362169503 | erot = 7.94128453336362 | epot = -67.9946931468371 | etot = -48.4966723965231 +673000 ekin = 11.3570416456716 | erot = 8.10916533388291 | epot = -67.9628793756527 | etot = -48.4966723960982 +674000 ekin = 11.1259919204572 | erot = 8.29215560394995 | epot = -67.9148199188207 | etot = -48.4966723944136 +675000 ekin = 10.8743945882945 | erot = 8.49470509397004 | epot = -67.8657720761146 | etot = -48.49667239385 +676000 ekin = 10.6087709731309 | erot = 8.72185603056474 | epot = -67.8272993965002 | etot = -48.4966723928045 +677000 ekin = 10.3411925528822 | erot = 8.97814779631624 | epot = -67.8160127410913 | etot = -48.4966723918928 +678000 ekin = 10.0860835583249 | erot = 9.26516881807783 | epot = -67.8479247680228 | etot = -48.4966723916201 +679000 ekin = 9.85460690263328 | erot = 9.57959119584002 | epot = -67.9308704906876 | etot = -48.4966723922143 +680000 ekin = 9.65193484596328 | erot = 9.91222749431411 | epot = -68.0608347338678 | etot = -48.4966723935904 +681000 ekin = 9.4777867402786 | erot = 10.2481668374404 | epot = -68.2226259731627 | etot = -48.4966723954437 +682000 ekin = 9.32915693377952 | erot = 10.5680491155029 | epot = -68.3938784466551 | etot = -48.4966723973727 +683000 ekin = 9.20359209967432 | erot = 10.8502901107227 | epot = -68.5505546094478 | etot = -48.4966723990507 +684000 ekin = 9.10057910407447 | erot = 11.0738485406611 | epot = -68.6711000473925 | etot = -48.4966724026569 +685000 ekin = 9.00949165129753 | erot = 11.2173796936166 | epot = -68.7235437496512 | etot = -48.4966724047371 +686000 ekin = 8.91345829616017 | erot = 11.2659265088162 | epot = -68.6760572116703 | etot = -48.4966724066939 +687000 ekin = 8.79289020081684 | erot = 11.2146418431984 | epot = -68.5042044522316 | etot = -48.4966724082164 +688000 ekin = 8.62699585205897 | erot = 11.0687535113927 | epot = -68.1924217719271 | etot = -48.4966724084754 +689000 ekin = 8.40629613751591 | erot = 10.8436392124157 | epot = -67.7466077562959 | etot = -48.4966724063643 +690000 ekin = 8.14912332610223 | erot = 10.5636669230698 | epot = -67.2094626503497 | etot = -48.4966724011776 +691000 ekin = 7.91246650766668 | erot = 10.2598630021587 | epot = -66.6690019031974 | etot = -48.496672393372 +692000 ekin = 7.7864973239644 | erot = 9.96636747428024 | epot = -66.2495371831641 | etot = -48.4966723849195 +693000 ekin = 7.86849983021928 | erot = 9.7157177975428 | epot = -66.0808900065901 | etot = -48.496672378828 +694000 ekin = 8.22337408804674 | erot = 9.53345750718098 | epot = -66.2535039731099 | etot = -48.4966723778822 +695000 ekin = 8.84810602165013 | erot = 9.43320257958283 | epot = -66.7779809844792 | etot = -48.4966723832463 +696000 ekin = 9.65887172621348 | erot = 9.41372191398151 | epot = -67.5692660339737 | etot = -48.4966723937787 +697000 ekin = 10.5087480397169 | erot = 9.45932512238858 | epot = -68.4647455686608 | etot = -48.4966724065554 +698000 ekin = 11.2285190596257 | erot = 9.54380480099791 | epot = -69.2689962786402 | etot = -48.4966724180166 +699000 ekin = 11.6741833073371 | erot = 9.63725123869461 | epot = -69.8081069711249 | etot = -48.4966724250932 +700000 ekin = 11.7654350678547 | erot = 9.71395728282058 | epot = -69.976064776722 | etot = -48.4966724260467 +701000 ekin = 11.5047049791839 | erot = 9.75894077513181 | epot = -69.7603181752444 | etot = -48.4966724209286 +702000 ekin = 10.9724403691924 | erot = 9.77075075389209 | epot = -69.2398635346446 | etot = -48.4966724115602 +703000 ekin = 10.3024076281298 | erot = 9.75981202354562 | epot = -68.5588920524018 | etot = -48.4966724007264 +704000 ekin = 9.64337665059165 | erot = 9.74344885685364 | epot = -67.8834978991357 | etot = -48.4966723916904 +705000 ekin = 9.11795255237604 | erot = 9.73742730827394 | epot = -67.3520522458547 | etot = -48.4966723852047 +706000 ekin = 8.8126363961415 | erot = 9.75421899371362 | epot = -67.0635277715381 | etot = -48.4966723816829 +707000 ekin = 8.77338019637888 | erot = 9.80175401579289 | epot = -67.0718065928509 | etot = -48.4966723806791 +708000 ekin = 9.01138622873006 | erot = 9.88360177688334 | epot = -67.3916603870485 | etot = -48.4966723814351 +709000 ekin = 9.507479880512 | erot = 9.99905419025802 | epot = -68.0032064567145 | etot = -48.4966723859444 +710000 ekin = 10.2098084036322 | erot = 10.1416258359394 | epot = -68.8481066302707 | etot = -48.4966723906991 +711000 ekin = 11.0523389502551 | erot = 10.2998854259334 | epot = -69.8488967730332 | etot = -48.4966723968448 +712000 ekin = 11.9521069749276 | erot = 10.4562138307596 | epot = -70.9049932107033 | etot = -48.4966724050161 +713000 ekin = 12.815046543433 | erot = 10.5882970355821 | epot = -71.9000159916048 | etot = -48.4966724125897 +714000 ekin = 13.5573027727324 | erot = 10.6741841242495 | epot = -72.728159315078 | etot = -48.4966724180961 +715000 ekin = 14.1179857011503 | erot = 10.6957124390567 | epot = -73.3103705611375 | etot = -48.4966724209306 +716000 ekin = 14.4699787528586 | erot = 10.6432681552738 | epot = -73.6099193281367 | etot = -48.4966724200043 +717000 ekin = 14.6304817623995 | erot = 10.5193699656725 | epot = -73.6465241440422 | etot = -48.4966724159702 +718000 ekin = 14.6433398088089 | erot = 10.3369378985737 | epot = -73.4769501198252 | etot = -48.4966724124426 +719000 ekin = 14.5613025266252 | erot = 10.1163044955734 | epot = -73.1742794291502 | etot = -48.4966724069517 +720000 ekin = 14.4440802768632 | erot = 9.88263320897859 | epot = -72.8233858888948 | etot = -48.496672403053 +721000 ekin = 14.3266924859882 | erot = 9.66028301159175 | epot = -72.4836478992629 | etot = -48.496672401683 +722000 ekin = 14.2082139496557 | erot = 9.46998100592359 | epot = -72.1748673584334 | etot = -48.496672402854 +723000 ekin = 14.0535356857718 | erot = 9.32739231104943 | epot = -71.8776004024297 | etot = -48.4966724056085 +724000 ekin = 13.8083025949352 | erot = 9.2428855238673 | epot = -71.5478605272106 | etot = -48.4966724084081 +725000 ekin = 13.4217406282447 | erot = 9.22217939716601 | epot = -71.1405924351186 | etot = -48.4966724097079 +726000 ekin = 12.8688682438372 | erot = 9.26761054150398 | epot = -70.6331511938425 | etot = -48.4966724085013 +727000 ekin = 12.1644185053382 | erot = 9.37972324051462 | epot = -70.0408141504884 | etot = -48.4966724046356 +728000 ekin = 11.363942609201 | erot = 9.55857934592133 | epot = -69.4191943540498 | etot = -48.4966723989274 +729000 ekin = 10.5512882155693 | erot = 9.80396099287644 | epot = -68.8519216014331 | etot = -48.4966723929874 +730000 ekin = 9.81740771774417 | erot = 10.1147074884202 | epot = -68.4287875945261 | etot = -48.4966723883617 +731000 ekin = 9.23253818728237 | erot = 10.4853428847489 | epot = -68.2145534593311 | etot = -48.4966723872998 +732000 ekin = 8.82544563448641 | erot = 10.9030046167842 | epot = -68.2251226409579 | etot = -48.4966723896873 +733000 ekin = 8.58076650753532 | erot = 11.3480140239965 | epot = -68.4254529263367 | etot = -48.4966723948048 +734000 ekin = 8.44819070663181 | erot = 11.7953928345719 | epot = -68.7402559422253 | etot = -48.4966724010216 +735000 ekin = 8.36308582601686 | erot = 12.2184265333689 | epot = -69.0781847656954 | etot = -48.4966724063097 +736000 ekin = 8.27166179429879 | erot = 12.5931737859848 | epot = -69.3615079892498 | etot = -48.4966724089662 +737000 ekin = 8.15174465756938 | erot = 12.9021375874299 | epot = -69.5505546533663 | etot = -48.4966724083671 +738000 ekin = 8.02032384037336 | erot = 13.1353976436493 | epot = -69.6523938893608 | etot = -48.4966724053382 +739000 ekin = 7.92361863165684 | erot = 13.2888871707161 | epot = -69.7091782040701 | etot = -48.4966724016972 +740000 ekin = 7.9148308910797 | erot = 13.3615962967597 | epot = -69.7730995868771 | etot = -48.4966723990377 +741000 ekin = 8.0330259007673 | erot = 13.3544079573288 | epot = -69.8841062559017 | etot = -48.4966723978055 +742000 ekin = 8.29475492773836 | erot = 13.2712680544976 | epot = -70.062695379681 | etot = -48.4966723974451 +743000 ekin = 8.69783680679613 | erot = 13.1210830215102 | epot = -70.3155922259027 | etot = -48.4966723975964 +744000 ekin = 9.22494090055528 | erot = 12.9171251058713 | epot = -70.6387384052188 | etot = -48.4966723987922 +745000 ekin = 9.83908652683635 | erot = 12.6729415303268 | epot = -71.0087004591722 | etot = -48.4966724020091 +746000 ekin = 10.4767671898614 | erot = 12.3966932528209 | epot = -71.370132850581 | etot = -48.4966724078987 +747000 ekin = 11.0446377698964 | erot = 12.0869928942754 | epot = -71.6283030800949 | etot = -48.4966724159231 +748000 ekin = 11.4295453907525 | erot = 11.7327222579966 | epot = -71.6589400729807 | etot = -48.4966724242316 +749000 ekin = 11.5234364161557 | erot = 11.317448589884 | epot = -71.3375574360207 | etot = -48.496672429981 +750000 ekin = 11.25907985386 | erot = 10.8275036110752 | epot = -70.5832558906309 | etot = -48.4966724256958 +751000 ekin = 10.6566760362235 | erot = 10.2652340949476 | epot = -69.418582551546 | etot = -48.4966724203749 +752000 ekin = 9.81046694514328 | erot = 9.64438866532819 | epot = -67.9515280183084 | etot = -48.4966724078369 +753000 ekin = 8.89134561969272 | erot = 8.99214235499747 | epot = -66.3801603663773 | etot = -48.4966723916871 +754000 ekin = 8.11027945100571 | erot = 8.34642943211771 | epot = -64.9533812595025 | etot = -48.496672376379 +755000 ekin = 7.64805178064424 | erot = 7.74709579287851 | epot = -63.8918199452063 | etot = -48.4966723716836 +756000 ekin = 7.56652741923863 | erot = 7.21880217837636 | epot = -63.2820019731369 | etot = -48.4966723755219 +757000 ekin = 7.80213473501438 | erot = 6.76780334657733 | epot = -63.0666104661334 | etot = -48.4966723845417 +758000 ekin = 8.22136828691586 | erot = 6.38824654020546 | epot = -63.1062872204421 | etot = -48.4966723933208 +759000 ekin = 8.68715060867478 | erot = 6.07044846899398 | epot = -63.254271477475 | etot = -48.4966723998062 +760000 ekin = 9.09933114499266 | erot = 5.80281618237588 | epot = -63.3988197305041 | etot = -48.4966724031356 +761000 ekin = 9.39129570577371 | erot = 5.57472170090487 | epot = -63.4626898092446 | etot = -48.496672402566 +762000 ekin = 9.56563723679221 | erot = 5.38011940085551 | epot = -63.4424290366401 | etot = -48.4966723989924 +763000 ekin = 9.67336099063757 | erot = 5.21718626711669 | epot = -63.3872196518505 | etot = -48.4966723940963 +764000 ekin = 9.78632769692617 | erot = 5.08599588210491 | epot = -63.3689959686529 | etot = -48.4966723896218 +765000 ekin = 9.96960969360812 | erot = 4.9856369884801 | epot = -63.4519190695977 | etot = -48.4966723875095 +766000 ekin = 10.2254800688571 | erot = 4.91845355420055 | epot = -63.6406060068488 | etot = -48.4966723837912 +767000 ekin = 10.5921756589939 | erot = 4.88036713450099 | epot = -63.9692151910276 | etot = -48.4966723975327 +768000 ekin = 11.0286182841544 | erot = 4.84228216956277 | epot = -64.3675728418936 | etot = -48.4966723881764 +769000 ekin = 11.5060819039612 | erot = 4.81203544038845 | epot = -64.8147897343244 | etot = -48.4966723899747 +770000 ekin = 11.9954127335742 | erot = 4.78570420778446 | epot = -65.2777893328501 | etot = -48.4966723914915 +771000 ekin = 12.4710057578583 | erot = 4.76119431130479 | epot = -65.7288724617997 | etot = -48.4966723926366 +772000 ekin = 12.9091287693786 | erot = 4.73689896129648 | epot = -66.1427001248731 | etot = -48.4966723941981 +773000 ekin = 13.2804102672833 | erot = 4.71070995661432 | epot = -66.4877926203597 | etot = -48.4966723964621 +774000 ekin = 13.5460331301913 | erot = 4.67959233332746 | epot = -66.7222978601731 | etot = -48.4966723966543 +775000 ekin = 13.6741516120588 | erot = 4.63765248583542 | epot = -66.8084764977843 | etot = -48.4966723998901 +776000 ekin = 13.6286904224698 | erot = 4.5810340629117 | epot = -66.7063968767974 | etot = -48.4966723914159 +777000 ekin = 13.4182048010108 | erot = 4.51743020935942 | epot = -66.4323074040537 | etot = -48.4966723936834 +778000 ekin = 13.0220035128905 | erot = 4.44948541464092 | epot = -65.9681613216866 | etot = -48.4966723941552 +779000 ekin = 12.4217380617913 | erot = 4.38036222314103 | epot = -65.2987726779784 | etot = -48.496672393046 +780000 ekin = 11.613771531245 | erot = 4.31519453319774 | epot = -64.42563845626 | etot = -48.4966723918173 +781000 ekin = 10.6252323243695 | erot = 4.25886110642314 | epot = -63.380765816722 | etot = -48.4966723859294 +782000 ekin = 9.53385909805364 | erot = 4.22248165795862 | epot = -62.2530131351912 | etot = -48.496672379179 +783000 ekin = 8.43150181423015 | erot = 4.21812348326728 | epot = -61.1462976699004 | etot = -48.496672372403 +784000 ekin = 7.41120665752538 | erot = 4.25753755490016 | epot = -60.1654165788728 | etot = -48.4966723664473 +785000 ekin = 6.55493198849118 | erot = 4.35109016914503 | epot = -59.4026945196836 | etot = -48.4966723620474 +786000 ekin = 5.92286857594027 | erot = 4.50684669643736 | epot = -58.9263876320663 | etot = -48.4966723596887 +787000 ekin = 5.54648098925342 | erot = 4.72991351643046 | epot = -58.7730668651868 | etot = -48.496672359503 +788000 ekin = 5.42684004343809 | erot = 5.02210237708223 | epot = -58.9456147817288 | etot = -48.4966723612085 +789000 ekin = 5.53848888149235 | erot = 5.38186888554717 | epot = -59.417030131357 | etot = -48.4966723643175 +790000 ekin = 5.83681660441396 | erot = 5.80448189900387 | epot = -60.1379708716484 | etot = -48.4966723682306 +791000 ekin = 6.26691431691792 | erot = 6.28226218218035 | epot = -61.0458488715164 | etot = -48.4966723724181 +792000 ekin = 6.77233331545528 | erot = 6.80466729718548 | epot = -62.0736729890538 | etot = -48.4966723764131 +793000 ekin = 7.30112337082801 | erot = 7.3585303753528 | epot = -63.1563261262803 | etot = -48.4966723800995 +794000 ekin = 7.80874279001246 | erot = 7.92855734516373 | epot = -64.2339725184781 | etot = -48.4966723833019 +795000 ekin = 8.16614984086779 | erot = 8.55276407751546 | epot = -65.2155862977053 | etot = -48.496672379322 +796000 ekin = 8.42449679171013 | erot = 9.232341806983 | epot = -66.1535110093845 | etot = -48.4966724106913 +797000 ekin = 8.67431436581401 | erot = 9.7435699527024 | epot = -66.914556725524 | etot = -48.4966724070076 +798000 ekin = 8.8280771563386 | erot = 10.1953217654039 | epot = -67.5200713293495 | etot = -48.4966724076071 +799000 ekin = 8.89463201678151 | erot = 10.5732151310376 | epot = -67.9645195546597 | etot = -48.4966724068406 +800000 ekin = 8.89722969174871 | erot = 10.8667677316358 | epot = -68.2606698285332 | etot = -48.4966724051487 +801000 ekin = 8.87138017727319 | erot = 11.0709907384912 | epot = -68.4390433180044 | etot = -48.49667240224 +802000 ekin = 8.86275607661702 | erot = 11.1875475895059 | epot = -68.5469760649163 | etot = -48.4966723987933 +803000 ekin = 8.91761167485276 | erot = 11.2243264573357 | epot = -68.638610528175 | etot = -48.4966723959866 +804000 ekin = 9.06730079062971 | erot = 11.1932613875641 | epot = -68.7572345732232 | etot = -48.4966723950294 +805000 ekin = 9.31347449976795 | erot = 11.1073163211595 | epot = -68.9174632174952 | etot = -48.4966723965677 +806000 ekin = 9.6271984768999 | erot = 10.9794864721776 | epot = -69.1033573480843 | etot = -48.4966723990068 +807000 ekin = 9.96288601676957 | erot = 10.8230663456226 | epot = -69.2826247658667 | etot = -48.4966724034745 +808000 ekin = 10.2497439836388 | erot = 10.6432283958412 | epot = -69.3896447869791 | etot = -48.4966724074991 +809000 ekin = 10.4243193604973 | erot = 10.4427750451282 | epot = -69.3637668155705 | etot = -48.4966724099449 +810000 ekin = 10.4450308652907 | erot = 10.2230440398756 | epot = -69.1647473164965 | etot = -48.4966724113302 +811000 ekin = 10.272181346896 | erot = 9.97917260820666 | epot = -68.7480263644415 | etot = -48.4966724093388 +812000 ekin = 9.92407619970024 | erot = 9.71416142517266 | epot = -68.134910029841 | etot = -48.4966724049681 +813000 ekin = 9.46374629333194 | erot = 9.43470533288456 | epot = -67.3951240249078 | etot = -48.4966723986913 +814000 ekin = 8.98180729318873 | erot = 9.14902607621865 | epot = -66.6275057608654 | etot = -48.496672391458 +815000 ekin = 8.58163269954382 | erot = 8.8668326192338 | epot = -65.945137703243 | etot = -48.4966723844654 +816000 ekin = 8.36010805240945 | erot = 8.59902958878876 | epot = -65.4558100202893 | etot = -48.4966723790911 +817000 ekin = 8.38734404812207 | erot = 8.35708532043452 | epot = -65.241101745284 | etot = -48.4966723767274 +818000 ekin = 8.68842134779578 | erot = 8.15175683970339 | epot = -65.3368505651542 | etot = -48.496672377655 +819000 ekin = 9.23925212157569 | erot = 7.99221894961925 | epot = -65.7281434524437 | etot = -48.4966723812488 +820000 ekin = 9.85505920608647 | erot = 7.98557734926293 | epot = -66.3373089284081 | etot = -48.4966723730587 +821000 ekin = 10.5581187890191 | erot = 8.08897892780845 | epot = -67.1437700941966 | etot = -48.4966723773691 +822000 ekin = 11.4203555733393 | erot = 8.09820922217477 | epot = -68.0152371766456 | etot = -48.4966723811315 +823000 ekin = 12.2449657838916 | erot = 8.16990204501286 | epot = -68.9115402126078 | etot = -48.4966723837034 +824000 ekin = 12.988754106619 | erot = 8.303289001345 | epot = -69.7887154933773 | etot = -48.4966723854133 +825000 ekin = 13.6250378987267 | erot = 8.49403789382871 | epot = -70.6157481796525 | etot = -48.4966723870971 +826000 ekin = 14.1275801405811 | erot = 8.73182161873989 | epot = -71.3560741518016 | etot = -48.4966723924806 +827000 ekin = 14.4569396382577 | erot = 8.99861686934358 | epot = -71.9522289037119 | etot = -48.4966723961106 +828000 ekin = 14.5801783873678 | erot = 9.27256145493081 | epot = -72.3494122421992 | etot = -48.4966723999006 +829000 ekin = 14.4667887745675 | erot = 9.52899253620437 | epot = -72.4924537134123 | etot = -48.4966724026404 +830000 ekin = 14.1008667936321 | erot = 9.74540563538452 | epot = -72.3429448319433 | etot = -48.4966724029267 +831000 ekin = 13.4937466240961 | erot = 9.90643642504771 | epot = -71.8968554494301 | etot = -48.4966724002863 +832000 ekin = 12.690621379057 | erot = 10.007761953574 | epot = -71.1950557274001 | etot = -48.4966723947691 +833000 ekin = 11.76618490315 | erot = 10.0572478692757 | epot = -70.3201051601282 | etot = -48.4966723877025 +834000 ekin = 10.8109948235413 | erot = 10.0713545045104 | epot = -69.3790217084244 | etot = -48.4966723803727 +835000 ekin = 9.91642597742027 | erot = 10.0705783753312 | epot = -68.4836767280336 | etot = -48.4966723752821 +836000 ekin = 9.14363254517297 | erot = 9.95662954963987 | epot = -67.5969343907267 | etot = -48.4966722959138 +837000 ekin = 8.79163957803918 | erot = 9.91123278077568 | epot = -67.1995446571216 | etot = -48.4966722983067 +838000 ekin = 8.42094145774585 | erot = 9.94835266816688 | epot = -66.8659664253332 | etot = -48.4966722994205 +839000 ekin = 8.20536768127504 | erot = 10.0122432400981 | epot = -66.7142832237513 | etot = -48.4966723023782 +840000 ekin = 8.1093230210224 | erot = 10.100917536094 | epot = -66.7069128624304 | etot = -48.496672305314 +841000 ekin = 8.09432718565605 | erot = 10.2103111783835 | epot = -66.8013106720822 | etot = -48.4966723080426 +842000 ekin = 8.12447284717686 | erot = 10.3366191336996 | epot = -66.9577642910505 | etot = -48.496672310174 +843000 ekin = 8.17242564608534 | erot = 10.4770425710791 | epot = -67.1461405286521 | etot = -48.4966723114877 +844000 ekin = 8.22381294530403 | erot = 10.6297921504136 | epot = -67.3502774076129 | etot = -48.4966723118952 +845000 ekin = 8.27955126793295 | erot = 10.7936569659547 | epot = -67.5698805454519 | etot = -48.4966723115643 +846000 ekin = 8.35455924885402 | erot = 10.967203669213 | epot = -67.8184352290032 | etot = -48.4966723109362 +847000 ekin = 8.47238635239291 | erot = 11.1476305353207 | epot = -68.1166891982393 | etot = -48.4966723105256 +848000 ekin = 8.6581027291424 | erot = 11.3297217896588 | epot = -68.4844968293196 | etot = -48.4966723105184 +849000 ekin = 8.93290208129911 | erot = 11.5057838941209 | epot = -68.9353582864968 | etot = -48.4966723110767 +850000 ekin = 9.30778062392313 | erot = 11.6667367373522 | epot = -69.4711896738413 | etot = -48.4966723125659 +851000 ekin = 9.77385593013607 | erot = 11.8036289171217 | epot = -70.0741571630207 | etot = -48.496672315763 +852000 ekin = 10.2902091190448 | erot = 11.9080163478871 | epot = -70.6948977882805 | etot = -48.4966723213486 +853000 ekin = 10.7774710930233 | erot = 11.9704639293159 | epot = -71.2446073513379 | etot = -48.4966723289987 +854000 ekin = 11.1286098539193 | erot = 11.9790690591239 | epot = -71.6043512495388 | etot = -48.4966723364956 +855000 ekin = 11.2404537272091 | erot = 11.9198426908992 | epot = -71.6569687595576 | etot = -48.4966723414493 +856000 ekin = 11.053327395177 | erot = 11.7779965349299 | epot = -71.3279962710617 | etot = -48.4966723409548 +857000 ekin = 10.584956831702 | erot = 11.5448386364277 | epot = -70.6264678022533 | etot = -48.4966723341237 +858000 ekin = 9.93782549834665 | erot = 11.2226264185437 | epot = -69.6571242394592 | etot = -48.4966723225689 +859000 ekin = 9.27338883945023 | erot = 10.8254282744321 | epot = -68.5954894237091 | etot = -48.4966723098268 +860000 ekin = 8.76267013904095 | erot = 10.3757646971924 | epot = -67.6351071358762 | etot = -48.4966722996429 +861000 ekin = 8.53556496599741 | erot = 9.8992897906932 | epot = -66.9315270509676 | etot = -48.496672294277 +862000 ekin = 8.65070986754626 | erot = 9.42036720175988 | epot = -66.5677493631881 | etot = -48.4966722938819 +863000 ekin = 9.09319445512942 | erot = 8.96001366253682 | epot = -66.5498804148173 | etot = -48.496672297151 +864000 ekin = 9.79331571881421 | erot = 8.53570874460926 | epot = -66.8256967657445 | etot = -48.496672302321 +865000 ekin = 10.6528659431403 | erot = 8.1619337510599 | epot = -67.3114720020424 | etot = -48.4966723078422 +866000 ekin = 11.5706394639051 | erot = 7.85082867751083 | epot = -67.9181404525917 | etot = -48.4966723111758 +867000 ekin = 12.4665855078817 | erot = 7.61306294106123 | epot = -68.5763207633311 | etot = -48.4966723143882 +868000 ekin = 13.2806731160753 | erot = 7.45693596614787 | epot = -69.2342813981118 | etot = -48.4966723158886 +869000 ekin = 13.9812766374186 | erot = 7.38865717396414 | epot = -69.8666061275298 | etot = -48.4966723161471 +870000 ekin = 14.5601728090876 | erot = 7.41145610382319 | epot = -70.4683012292786 | etot = -48.4966723163678 +871000 ekin = 15.0180932071648 | erot = 7.52387391723463 | epot = -71.0386394424244 | etot = -48.496672318025 +872000 ekin = 15.3437544358528 | erot = 7.71754298669858 | epot = -71.5579697448569 | etot = -48.4966723223055 +873000 ekin = 15.4947478869856 | erot = 7.97535948776352 | epot = -71.9667797033426 | etot = -48.4966723285935 +874000 ekin = 15.4072022286222 | erot = 8.27349566903578 | epot = -72.177370232574 | etot = -48.496672334916 +875000 ekin = 15.0202820872088 | erot = 8.58584611982729 | epot = -72.1028005455168 | etot = -48.4966723384808 +876000 ekin = 14.3103753089542 | erot = 8.89001531540942 | epot = -71.6970629614375 | etot = -48.4966723370739 +877000 ekin = 13.3177867571877 | erot = 9.17198109522917 | epot = -70.9864401828287 | etot = -48.4966723304118 +878000 ekin = 12.1489812402072 | erot = 9.42690023133329 | epot = -70.0725537922242 | etot = -48.4966723206837 +879000 ekin = 10.9478679202175 | erot = 9.6557081483768 | epot = -69.1002483801628 | etot = -48.4966723115685 +880000 ekin = 9.84816823723111 | erot = 9.86012585903946 | epot = -68.2049664022824 | etot = -48.4966723060118 +881000 ekin = 8.93418865262183 | erot = 10.0399671445483 | epot = -67.4708281016096 | etot = -48.4966723044394 +882000 ekin = 8.23233878869692 | erot = 10.1944686101309 | epot = -66.9234797039627 | etot = -48.4966723051349 +883000 ekin = 7.7307937415218 | erot = 10.3254556486739 | epot = -66.552921695855 | etot = -48.4966723056593 +884000 ekin = 7.40639355198747 | erot = 10.43895819343 | epot = -66.3420240525079 | etot = -48.4966723070904 +885000 ekin = 7.23012884114594 | erot = 10.5425263248664 | epot = -66.2693274743337 | etot = -48.4966723083214 +886000 ekin = 7.17188160929178 | erot = 10.6423872890754 | epot = -66.3109412080251 | etot = -48.4966723096579 +887000 ekin = 7.20359993877251 | erot = 10.7423767430536 | epot = -66.4426489927797 | etot = -48.4966723109536 +888000 ekin = 7.3008338997157 | erot = 10.8444815138835 | epot = -66.6419877254683 | etot = -48.4966723118691 +889000 ekin = 7.4458466277536 | erot = 10.9502816347756 | epot = -66.8928005748479 | etot = -48.4966723123187 +890000 ekin = 7.62600693804896 | erot = 11.0610746454838 | epot = -67.1837538972842 | etot = -48.4966723137514 +891000 ekin = 7.81873873873223 | erot = 11.1753311187699 | epot = -67.4907421746786 | etot = -48.4966723171765 +892000 ekin = 7.97874968997684 | erot = 11.2859136966781 | epot = -67.7613357091199 | etot = -48.4966723224649 +893000 ekin = 8.03989394874733 | erot = 11.379421430407 | epot = -67.9159877073352 | etot = -48.4966723281809 +894000 ekin = 7.93829359299784 | erot = 11.4397930633308 | epot = -67.8747589881601 | etot = -48.4966723318315 +895000 ekin = 7.64207854906749 | erot = 11.454909658119 | epot = -67.593660529966 | etot = -48.4966723227794 +896000 ekin = 7.25994289813527 | erot = 11.4314794339685 | epot = -67.188094652132 | etot = -48.4966723200283 +897000 ekin = 6.87440345867047 | erot = 11.3807194376691 | epot = -66.7517952114221 | etot = -48.4966723150826 +898000 ekin = 6.54072238253912 | erot = 11.3170504975174 | epot = -66.3544451900592 | etot = -48.4966723100027 +899000 ekin = 6.3149797276302 | erot = 11.2562721805318 | epot = -66.0679242147949 | etot = -48.4966723066329 +900000 ekin = 6.23427080305277 | erot = 11.2089558223275 | epot = -65.9398989312314 | etot = -48.4966723058512 +901000 ekin = 6.30716786580342 | erot = 11.1769913016915 | epot = -65.9808314749347 | etot = -48.4966723074397 +902000 ekin = 6.5160386395389 | erot = 11.1540746008897 | epot = -66.1667855508329 | etot = -48.4966723104043 +903000 ekin = 6.82764115096407 | erot = 11.1292357637691 | epot = -66.4535492282758 | etot = -48.4966723135426 +904000 ekin = 7.20594581556678 | erot = 11.0915307949996 | epot = -66.7941489265111 | etot = -48.4966723159447 +905000 ekin = 7.62139055368882 | erot = 11.0338529955967 | epot = -67.1519158666662 | etot = -48.4966723173806 +906000 ekin = 8.05314401540784 | erot = 10.9545483974327 | epot = -67.5043647309824 | etot = -48.4966723181419 +907000 ekin = 8.48596871213919 | erot = 10.8568809788585 | epot = -67.8395220096489 | etot = -48.4966723186511 +908000 ekin = 8.90584093620398 | erot = 10.747531720664 | epot = -68.1500449760293 | etot = -48.4966723191613 +909000 ekin = 9.29811876751837 | erot = 10.635383593286 | epot = -68.4301746802664 | etot = -48.496672319462 +910000 ekin = 9.64930058056707 | erot = 10.5309201128789 | epot = -68.6768930130078 | etot = -48.4966723195618 +911000 ekin = 9.94798521054174 | erot = 10.4454281278766 | epot = -68.8900856579936 | etot = -48.4966723195752 +912000 ekin = 10.1842847330219 | erot = 10.3896169180644 | epot = -69.0705739710101 | etot = -48.4966723199237 +913000 ekin = 10.3464242506172 | erot = 10.3715034503495 | epot = -69.2146000220349 | etot = -48.4966723210683 +914000 ekin = 10.4159486730007 | erot = 10.3940912362075 | epot = -69.3067122326474 | etot = -48.4966723234391 +915000 ekin = 10.3649219647615 | erot = 10.4538252082086 | epot = -69.3154194996121 | etot = -48.4966723266421 +916000 ekin = 10.161263057762 | erot = 10.5413791276288 | epot = -69.1993145148424 | etot = -48.4966723294517 +917000 ekin = 9.79071146029323 | erot = 10.6444144950114 | epot = -68.9317982858749 | etot = -48.4966723305703 +918000 ekin = 9.26089494942026 | erot = 10.7518360026573 | epot = -68.5094032805132 | etot = -48.4966723284356 +919000 ekin = 8.61736183467543 | erot = 10.8585966350572 | epot = -67.972630791696 | etot = -48.4966723219635 +920000 ekin = 7.96059242024647 | erot = 10.9667865216799 | epot = -67.4240512549228 | etot = -48.4966723129964 +921000 ekin = 7.4206286576543 | erot = 11.0831224393334 | epot = -67.0004234019305 | etot = -48.4966723049428 +922000 ekin = 7.11192603559909 | erot = 11.2138650623263 | epot = -66.8224633994494 | etot = -48.4966723015239 +923000 ekin = 7.08988023753988 | erot = 11.3600862497943 | epot = -66.9466387899774 | etot = -48.4966723026433 +924000 ekin = 7.33691450582434 | erot = 11.5138164853999 | epot = -67.3474033032 | etot = -48.4966723119758 +925000 ekin = 7.75066983511487 | erot = 11.6552585828514 | epot = -67.9026007399031 | etot = -48.4966723219369 +926000 ekin = 8.19653350658662 | erot = 11.7619530785651 | epot = -68.4551589164327 | etot = -48.496672331281 +927000 ekin = 8.5473832953966 | erot = 11.8134968308328 | epot = -68.8575524640472 | etot = -48.4966723378179 +928000 ekin = 8.71145227501004 | erot = 11.7955386634222 | epot = -69.0036632788644 | etot = -48.4966723404322 +929000 ekin = 8.64121811854591 | erot = 11.702544255502 | epot = -68.8404347137197 | etot = -48.4966723396718 +930000 ekin = 8.33447879193368 | erot = 11.5389737739268 | epot = -68.3701249009275 | etot = -48.496672335067 +931000 ekin = 7.84128687140244 | erot = 11.3199153617486 | epot = -67.6578745610736 | etot = -48.4966723279226 +932000 ekin = 7.2443670142799 | erot = 11.0677318793148 | epot = -66.808771213404 | etot = -48.4966723198093 +933000 ekin = 6.63984712932122 | erot = 10.8074687760213 | epot = -65.9439882176745 | etot = -48.496672312332 +934000 ekin = 6.11754592395223 | erot = 10.5621552886432 | epot = -65.1763735193377 | etot = -48.4966723067423 +935000 ekin = 5.74541764855203 | erot = 10.3493855126172 | epot = -64.5914754646948 | etot = -48.4966723035256 +936000 ekin = 5.56181701631155 | erot = 10.1798783920285 | epot = -64.2383677111586 | etot = -48.4966723028186 +937000 ekin = 5.57387639539475 | erot = 10.0571518051793 | epot = -64.1277005048255 | etot = -48.4966723042514 +938000 ekin = 5.7614045533047 | erot = 9.97823911841354 | epot = -64.2363159790546 | etot = -48.4966723073363 +939000 ekin = 6.08318987670676 | erot = 9.93455888295511 | epot = -64.5144210714548 | etot = -48.4966723117929 +940000 ekin = 6.48293884643638 | erot = 9.91175572449271 | epot = -64.8913668882283 | etot = -48.4966723172993 +941000 ekin = 6.89458666429997 | erot = 9.89006577405458 | epot = -65.2813247618071 | etot = -48.4966723234525 +942000 ekin = 7.24869443000576 | erot = 9.84545862012391 | epot = -65.5908253796515 | etot = -48.4966723295218 +943000 ekin = 7.48274007835893 | erot = 9.75224430360331 | epot = -65.7316567161226 | etot = -48.4966723341603 +944000 ekin = 7.55661078091013 | erot = 9.58809869991494 | epot = -65.641381816555 | etot = -48.4966723357299 +945000 ekin = 7.47011756072567 | erot = 9.34043579095589 | epot = -65.3072256847293 | etot = -48.4966723330477 +946000 ekin = 7.27386532071824 | erot = 9.01155536839416 | epot = -64.782093015413 | etot = -48.4966723263006 +947000 ekin = 7.06319369667098 | erot = 8.61969480927007 | epot = -64.1795608235161 | etot = -48.496672317575 +948000 ekin = 6.95249218732834 | erot = 8.19479075043074 | epot = -63.6439552471302 | etot = -48.4966723093711 +949000 ekin = 7.04165184443043 | erot = 7.77196767262919 | epot = -63.3102918214628 | etot = -48.4966723044031 +950000 ekin = 7.3839323473098 | erot = 7.38215863325284 | epot = -63.2627632841868 | etot = -48.4966723036241 +951000 ekin = 7.97686792741366 | erot = 7.04490011727208 | epot = -63.5184403509843 | etot = -48.4966723062986 +952000 ekin = 8.77198923720124 | erot = 6.76886819733595 | epot = -64.0375297458692 | etot = -48.496672311332 +953000 ekin = 9.68951090442199 | erot = 6.55318208634643 | epot = -64.7393653092249 | etot = -48.4966723184564 +954000 ekin = 10.6255451805906 | erot = 6.39139134564297 | epot = -65.5136088525567 | etot = -48.4966723263231 +955000 ekin = 11.4591959855917 | erot = 6.27379827880045 | epot = -66.229666598801 | etot = -48.4966723344089 +956000 ekin = 12.0705908794987 | erot = 6.18965544964755 | epot = -66.7569186705249 | etot = -48.4966723413786 +957000 ekin = 12.3578057603392 | erot = 6.13109120794758 | epot = -66.9855693135646 | etot = -48.4966723452778 +958000 ekin = 12.2639561674295 | erot = 6.09526075790591 | epot = -66.8558892696232 | etot = -48.4966723442878 +959000 ekin = 11.802893283239 | erot = 6.08530913129913 | epot = -66.3848747518536 | etot = -48.4966723373154 +960000 ekin = 11.0657748732924 | erot = 6.10961272567079 | epot = -65.6720599258864 | etot = -48.4966723269232 +961000 ekin = 10.1976851859566 | erot = 6.17940625999531 | epot = -64.8737637613061 | etot = -48.4966723153542 +962000 ekin = 9.36006055931576 | erot = 6.30576434365556 | epot = -64.1624972092091 | etot = -48.4966723062378 +963000 ekin = 8.68052625297112 | erot = 6.49616547099239 | epot = -63.6733640261434 | etot = -48.4966723021798 +964000 ekin = 8.21670813000526 | erot = 6.75219993704958 | epot = -63.465580370563 | etot = -48.4966723035081 +965000 ekin = 7.95112951706077 | erot = 7.06933978142984 | epot = -63.5171416068344 | etot = -48.4966723083438 +966000 ekin = 7.81882046103783 | erot = 7.43840285073269 | epot = -63.7538956254769 | etot = -48.4966723137064 +967000 ekin = 7.74912903354425 | erot = 7.84702228254975 | epot = -64.092823634688 | etot = -48.496672318594 +968000 ekin = 7.67539244952259 | erot = 8.28177833118711 | epot = -64.4538431025099 | etot = -48.4966723218002 +969000 ekin = 7.5599027296028 | erot = 8.72822682089149 | epot = -64.7848018740692 | etot = -48.496672323575 +970000 ekin = 7.38809514858103 | erot = 9.17062532943753 | epot = -65.0553928031058 | etot = -48.4966723250872 +971000 ekin = 7.15239239132996 | erot = 9.59185821972787 | epot = -65.2409229374848 | etot = -48.4966723264269 +972000 ekin = 6.85180496131552 | erot = 9.97461998800994 | epot = -65.323097276516 | etot = -48.4966723271905 +973000 ekin = 6.49404713432455 | erot = 10.3038859967015 | epot = -65.2946054577948 | etot = -48.4966723267688 +974000 ekin = 6.10144997624876 | erot = 10.5696876868507 | epot = -65.1678099874725 | etot = -48.496672324373 +975000 ekin = 5.7182786322542 | erot = 10.7680923498195 | epot = -64.9830433026848 | etot = -48.4966723206111 +976000 ekin = 5.40201312577677 | erot = 10.9003005405809 | epot = -64.7989859829902 | etot = -48.4966723166326 +977000 ekin = 5.20833588400939 | erot = 10.970821414979 | epot = -64.6758296130979 | etot = -48.4966723141095 +978000 ekin = 5.16924582148977 | erot = 10.9846732107755 | epot = -64.6505913465279 | etot = -48.4966723142626 +979000 ekin = 5.27779878029639 | erot = 10.9455170820599 | epot = -64.7199881790626 | etot = -48.4966723167063 +980000 ekin = 5.49322046279538 | erot = 10.8569988040239 | epot = -64.8468915865683 | etot = -48.496672319749 +981000 ekin = 5.76179864599626 | erot = 10.7265177182828 | epot = -64.9849886855903 | etot = -48.4966723213112 +982000 ekin = 6.04348590851364 | erot = 10.5685834926815 | epot = -65.1087417214787 | etot = -48.4966723202835 +983000 ekin = 6.32848466352866 | erot = 10.4050435744172 | epot = -65.2302005549221 | etot = -48.4966723169763 +984000 ekin = 6.63689937855259 | erot = 10.2617391985674 | epot = -65.3953108898229 | etot = -48.4966723127029 +985000 ekin = 7.00519512985904 | erot = 10.1634367406265 | epot = -65.6653041794901 | etot = -48.4966723090046 +986000 ekin = 7.46792965452936 | erot = 10.1293593693436 | epot = -66.0939613309812 | etot = -48.4966723071083 +987000 ekin = 8.04175238535552 | erot = 10.1705679686079 | epot = -66.7089926616745 | etot = -48.4966723077111 +988000 ekin = 8.71523237362382 | erot = 10.2892285282743 | epot = -67.5011332128746 | etot = -48.4966723109765 +989000 ekin = 9.44555554158073 | erot = 10.4792258286134 | epot = -68.4214536898669 | etot = -48.4966723196728 +990000 ekin = 10.1473148545584 | erot = 10.7224786969413 | epot = -69.3664658790832 | etot = -48.4966723275835 +991000 ekin = 10.7156853116756 | erot = 10.9958515472639 | epot = -70.2082091944914 | etot = -48.4966723355518 +992000 ekin = 11.0552138396445 | erot = 11.2781950369919 | epot = -70.8300812183321 | etot = -48.4966723416956 +993000 ekin = 11.0952058505263 | erot = 11.552085152753 | epot = -71.1439633474709 | etot = -48.4966723441916 +994000 ekin = 10.8115610941828 | erot = 11.8083197784902 | epot = -71.116553214722 | etot = -48.496672342049 +995000 ekin = 10.2380910479075 | erot = 12.0483835950987 | epot = -70.783146978687 | etot = -48.4966723356808 +996000 ekin = 9.46083678142998 | erot = 12.2834739173447 | epot = -70.2409830255863 | etot = -48.4966723268117 +997000 ekin = 8.59669860761854 | erot = 12.5302960394062 | epot = -69.6236669647526 | etot = -48.4966723177279 +998000 ekin = 7.76544234454825 | erot = 12.8061283044619 | epot = -69.068242959264 | etot = -48.4966723102538 +999000 ekin = 7.06575293322294 | erot = 13.1250004085097 | epot = -68.6874256472216 | etot = -48.496672305489 +1000000 ekin = 6.56133020088365 | erot = 13.4950386916226 | epot = -68.5530411962168 | etot = -48.4966723037105 + 1000000 244.5767 -69.23317 0.68012891 -61.991711 -0.012778323 39304000 +Loop time of 18.8316 on 1 procs for 1000000 steps with 10 atoms + +Performance: 78.272 ns/day, 0.307 hours/ns, 53102.168 timesteps/s, 531.022 katom-step/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 | 15.43 | 15.43 | 15.43 | 0.0 | 81.93 +Bond | 0.69466 | 0.69466 | 0.69466 | 0.0 | 3.69 +Neigh | 0.011044 | 0.011044 | 0.011044 | 0.0 | 0.06 +Comm | 0.4431 | 0.4431 | 0.4431 | 0.0 | 2.35 +Output | 0.12591 | 0.12591 | 0.12591 | 0.0 | 0.67 +Modify | 1.6795 | 1.6795 | 1.6795 | 0.0 | 8.92 +Other | | 0.4478 | | | 2.38 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.3.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:18 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.4 new file mode 100644 index 0000000000..669a86a110 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.4 @@ -0,0 +1,1186 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 3 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + 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 = 0.011 seconds + +set atom * mass 100.0278 +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 * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, 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 48.03269686950012 (../comm.cpp:739) +0 ekin = 7.03429942525144 | erot = 12.9873344362494 | epot = -68.5183064451292 | etot = -48.4966725836283 +Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 262.20685 -73.084271 4.565965 -61.484007 -0.0051810598 39304000 +1000 ekin = 6.47818551117441 | erot = 13.3026700489858 | epot = -68.2775281400721 | etot = -48.496672579912 +2000 ekin = 6.03525112997234 | erot = 13.6564943363021 | epot = -68.188418043353 | etot = -48.4966725770786 +3000 ekin = 5.75105017872917 | erot = 14.0429985067123 | epot = -68.2907212623775 | etot = -48.496672576936 +4000 ekin = 5.63745048823597 | erot = 14.4525304497378 | epot = -68.5866535170593 | etot = -48.4966725790856 +5000 ekin = 5.67539108471601 | erot = 14.8714892268938 | epot = -69.0435528945018 | etot = -48.4966725828919 +6000 ekin = 5.8225592408171 | erot = 15.2845343223522 | epot = -69.6037661502108 | etot = -48.4966725870414 +7000 ekin = 6.02949131445188 | erot = 15.6780321266847 | epot = -70.2041960313094 | etot = -48.4966725901728 +8000 ekin = 6.25690013504894 | erot = 16.0432406183867 | epot = -70.796813344898 | etot = -48.4966725914624 +9000 ekin = 6.48760823849336 | erot = 16.3777166841148 | epot = -71.3619975139176 | etot = -48.4966725913094 +10000 ekin = 6.72254611001785 | erot = 16.6826306715322 | epot = -71.9018493718511 | etot = -48.496672590301 +11000 ekin = 6.97475226170405 | erot = 16.9603738277431 | epot = -72.4317986787938 | etot = -48.4966725893467 +12000 ekin = 7.25960713990553 | erot = 17.2117069445192 | epot = -72.9679866735632 | etot = -48.4966725891385 +13000 ekin = 7.5861600155147 | erot = 17.4338437184064 | epot = -73.516676323912 | etot = -48.4966725899909 +14000 ekin = 7.95221337497286 | erot = 17.6199690400551 | epot = -74.0688550069349 | etot = -48.4966725919069 +15000 ekin = 8.34290179280029 | erot = 17.759930875729 | epot = -74.5995052633029 | etot = -48.4966725947736 +16000 ekin = 8.7308834779805 | erot = 17.8412839163866 | epot = -75.0688399931312 | etot = -48.4966725987642 +17000 ekin = 9.06872001929412 | erot = 17.8482053032197 | epot = -75.4135979249309 | etot = -48.4966726024171 +18000 ekin = 9.30863890671833 | erot = 17.7686584779306 | epot = -75.5739699900196 | etot = -48.4966726053707 +19000 ekin = 9.4112478564752 | erot = 17.5960512017225 | epot = -75.5039716652994 | etot = -48.4966726071017 +20000 ekin = 9.34910582886853 | erot = 17.3292516593877 | epot = -75.1750300954674 | etot = -48.4966726072111 +21000 ekin = 9.11266896891016 | erot = 16.9731252869536 | epot = -74.5824668613651 | etot = -48.4966726055014 +22000 ekin = 8.71397032422844 | erot = 16.5385032889637 | epot = -73.7491462151202 | etot = -48.496672601928 +23000 ekin = 8.18690962778313 | erot = 16.0421750929968 | epot = -72.725757317897 | etot = -48.496672597117 +24000 ekin = 7.58361736117564 | erot = 15.5032978232032 | epot = -71.5835877759392 | etot = -48.4966725915604 +25000 ekin = 6.9674099167493 | erot = 14.9419969554433 | epot = -70.4060794581733 | etot = -48.4966725859807 +26000 ekin = 6.40397973480545 | erot = 14.3775943404744 | epot = -69.2782466563088 | etot = -48.4966725810289 +27000 ekin = 5.95300264518483 | erot = 13.8269533988879 | epot = -68.2766286212081 | etot = -48.4966725771354 +28000 ekin = 5.66210674320084 | erot = 13.3035488276536 | epot = -67.462328145308 | etot = -48.4966725744535 +29000 ekin = 5.56416292853322 | erot = 12.8173046943283 | epot = -66.8781401957625 | etot = -48.496672572901 +30000 ekin = 5.67757091398745 | erot = 12.3750254271168 | epot = -66.5492689133851 | etot = -48.4966725722808 +31000 ekin = 6.0082318042294 | erot = 11.9813634428798 | epot = -66.4862678195157 | etot = -48.4966725724065 +32000 ekin = 6.55166468997952 | erot = 11.6395080908375 | epot = -66.6878453540153 | etot = -48.4966725731983 +33000 ekin = 7.29417473532557 | erot = 11.3509752571398 | epot = -67.1418225671851 | etot = -48.4966725747197 +34000 ekin = 8.21244588218725 | erot = 11.1161143134268 | epot = -67.8252327728433 | etot = -48.4966725772293 +35000 ekin = 9.27066798182032 | erot = 10.93382726426 | epot = -68.70116782734 | etot = -48.4966725812597 +36000 ekin = 10.4137127998441 | erot = 10.8011032352061 | epot = -69.711488622778 | etot = -48.4966725877277 +37000 ekin = 11.5574113355614 | erot = 10.7118774334058 | epot = -70.7659613658537 | etot = -48.4966725968865 +38000 ekin = 12.5862131120552 | erot = 10.6570487006394 | epot = -71.7399344196423 | etot = -48.4966726069477 +39000 ekin = 13.3756277697448 | erot = 10.6266661696594 | epot = -72.4989665531952 | etot = -48.496672613791 +40000 ekin = 13.8400144974726 | erot = 10.6149441040859 | epot = -72.9516312154831 | etot = -48.4966726139245 +41000 ekin = 13.9716515751527 | erot = 10.6251303228018 | epot = -73.0934545058123 | etot = -48.4966726078579 +42000 ekin = 13.8349966624045 | erot = 10.6693591526023 | epot = -73.0010284144746 | etot = -48.4966725994678 +43000 ekin = 13.4863179745805 | erot = 10.7627501491632 | epot = -72.7457409172272 | etot = -48.4966727934835 +44000 ekin = 12.8657064139247 | erot = 11.0065042177546 | epot = -72.3688833251111 | etot = -48.4966726934318 +45000 ekin = 12.4513480708381 | erot = 11.2623687140009 | epot = -72.2103894466183 | etot = -48.4966726617792 +46000 ekin = 11.8973058918019 | erot = 11.5369637549566 | epot = -71.9309423094144 | etot = -48.4966726626559 +47000 ekin = 11.3048691716615 | erot = 11.8534105202767 | epot = -71.6549523562343 | etot = -48.4966726642961 +48000 ekin = 10.6681247163132 | erot = 12.1927455857895 | epot = -71.3575429678095 | etot = -48.4966726657067 +49000 ekin = 9.98781452095656 | erot = 12.5337626830789 | epot = -71.0182498702018 | etot = -48.4966726661663 +50000 ekin = 9.27805060546915 | erot = 12.8568502175182 | epot = -70.6315734882951 | etot = -48.4966726653077 +51000 ekin = 8.56816305052028 | erot = 13.1473275670357 | epot = -70.212163280745 | etot = -48.496672663189 +52000 ekin = 7.89968625326438 | erot = 13.3972664509227 | epot = -69.793625364465 | etot = -48.4966726602779 +53000 ekin = 7.31936805861704 | erot = 13.6052883011235 | epot = -69.4213290170347 | etot = -48.4966726572941 +54000 ekin = 6.87026435043475 | erot = 13.7746656104186 | epot = -69.1416026158051 | etot = -48.4966726549518 +55000 ekin = 6.58358833130218 | erot = 13.9106626376473 | epot = -68.9909236227061 | etot = -48.4966726537567 +56000 ekin = 6.47340776924363 | erot = 14.0180895137408 | epot = -68.9881699369064 | etot = -48.496672653922 +57000 ekin = 6.5349018939822 | erot = 14.0996443244831 | epot = -69.1312188738681 | etot = -48.4966726554028 +58000 ekin = 6.74582948881821 | erot = 14.1551416501596 | epot = -69.3976437968824 | etot = -48.4966726579046 +59000 ekin = 7.07026744299479 | erot = 14.1814435236754 | epot = -69.7483836278278 | etot = -48.4966726611576 +60000 ekin = 7.46321119956124 | erot = 14.1729605115931 | epot = -70.1328443758889 | etot = -48.4966726647345 +61000 ekin = 7.87615620947672 | erot = 14.1225980724399 | epot = -70.4954269501755 | etot = -48.4966726682588 +62000 ekin = 8.26246819545997 | erot = 14.0231891838103 | epot = -70.7823300503894 | etot = -48.4966726711191 +63000 ekin = 8.58419585421983 | erot = 13.8690469944675 | epot = -70.9499155215206 | etot = -48.4966726728333 +64000 ekin = 8.81822702695991 | erot = 13.6575496044141 | epot = -70.9724493044953 | etot = -48.4966726731213 +65000 ekin = 8.95905321200092 | erot = 13.3902699399855 | epot = -70.8459958240507 | etot = -48.4966726720642 +66000 ekin = 9.01708021240235 | erot = 13.073150449433 | epot = -70.5869033319405 | etot = -48.4966726701052 +67000 ekin = 9.01264024181533 | erot = 12.7157756705991 | epot = -70.2250885803061 | etot = -48.4966726678916 +68000 ekin = 8.96786592552677 | erot = 12.3300108275772 | epot = -69.7945494191638 | etot = -48.4966726660598 +69000 ekin = 8.89809230228937 | erot = 11.9282539830634 | epot = -69.3230189502575 | etot = -48.4966726649048 +70000 ekin = 8.80855518919879 | erot = 11.5224663142646 | epot = -68.8276941678881 | etot = -48.4966726644248 +71000 ekin = 8.69498380037548 | erot = 11.1237231983041 | epot = -68.3153796630104 | etot = -48.4966726643308 +72000 ekin = 8.54784464636869 | erot = 10.74237943467 | epot = -67.7868967452231 | etot = -48.4966726641844 +73000 ekin = 8.35855300081186 | erot = 10.3885820115981 | epot = -67.2438076759784 | etot = -48.4966726635684 +74000 ekin = 8.12576446604128 | erot = 10.0727225309052 | epot = -66.6951596591059 | etot = -48.4966726621593 +75000 ekin = 7.85890437579262 | erot = 9.80548509842791 | epot = -66.1610621343386 | etot = -48.4966726601181 +76000 ekin = 7.57852165402649 | erot = 9.597270815368 | epot = -65.6724651268096 | etot = -48.4966726574151 +77000 ekin = 7.31582042129685 | erot = 9.45739858079208 | epot = -65.2698916571085 | etot = -48.4966726550196 +78000 ekin = 7.10323229833916 | erot = 9.3917307433686 | epot = -64.9916356947845 | etot = -48.4966726530768 +79000 ekin = 6.9693721805436 | erot = 9.40218099613615 | epot = -64.8682258285396 | etot = -48.4966726518598 +80000 ekin = 6.93674566763362 | erot = 9.48623430706729 | epot = -64.9196526261965 | etot = -48.4966726514956 +81000 ekin = 7.01925680666671 | erot = 9.63726327568322 | epot = -65.1531927343328 | etot = -48.4966726519829 +82000 ekin = 7.22081712459685 | erot = 9.84564997752258 | epot = -65.5631397554092 | etot = -48.4966726532898 +83000 ekin = 7.53417765386279 | erot = 10.1003599019663 | epot = -66.1312102111943 | etot = -48.4966726553652 +84000 ekin = 7.940290589344 | erot = 10.3905229584646 | epot = -66.8274862058405 | etot = -48.4966726580318 +85000 ekin = 8.40988507522461 | erot = 10.7066512628598 | epot = -67.6132089989631 | etot = -48.4966726608787 +86000 ekin = 8.90877838664784 | erot = 11.0413122902599 | epot = -68.4467633402374 | etot = -48.4966726633297 +87000 ekin = 9.40446727184843 | erot = 11.389212342317 | epot = -69.2903522795771 | etot = -48.4966726654117 +88000 ekin = 9.8664138653362 | erot = 11.7464698262625 | epot = -70.109556357925 | etot = -48.4966726663263 +89000 ekin = 10.2794449749729 | erot = 12.1093351833934 | epot = -70.8854528250632 | etot = -48.496672666697 +90000 ekin = 10.644881863298 | erot = 12.4712192860778 | epot = -71.6127738155153 | etot = -48.4966726661396 +91000 ekin = 10.959237823698 | erot = 12.8213713070339 | epot = -72.2772817984363 | etot = -48.4966726677043 +92000 ekin = 11.1805024607923 | erot = 13.1782323505892 | epot = -72.8554074847635 | etot = -48.4966726733821 +93000 ekin = 11.3486717558855 | erot = 13.488666272359 | epot = -73.3340106985069 | etot = -48.4966726702624 +94000 ekin = 11.4194570018441 | erot = 13.7677249757344 | epot = -73.6838546479548 | etot = -48.4966726703763 +95000 ekin = 11.3899765892415 | erot = 14.0119097397859 | epot = -73.8985589999749 | etot = -48.4966726709475 +96000 ekin = 11.2605951113246 | erot = 14.2148286413578 | epot = -73.972096422542 | etot = -48.4966726698596 +97000 ekin = 11.0445904714311 | erot = 14.3764700204589 | epot = -73.9177331597961 | etot = -48.496672667906 +98000 ekin = 10.7660933774849 | erot = 14.4993108341515 | epot = -73.7620768770615 | etot = -48.4966726654252 +99000 ekin = 10.4555155361554 | erot = 14.5876138558175 | epot = -73.5398020548143 | etot = -48.4966726628415 +100000 ekin = 10.0974774598987 | erot = 14.6249949423906 | epot = -73.2191455720071 | etot = -48.4966731697177 +101000 ekin = 10.0415631096137 | erot = 14.0961872066541 | epot = -72.6344231724507 | etot = -48.4966728561828 +102000 ekin = 10.2892855713202 | erot = 14.012187510498 | epot = -72.7981457142972 | etot = -48.4966726324791 +103000 ekin = 10.030926337016 | erot = 14.0335683972792 | epot = -72.5611673660203 | etot = -48.4966726317251 +104000 ekin = 9.79194699005209 | erot = 14.0507619049247 | epot = -72.3393815271541 | etot = -48.4966726321773 +105000 ekin = 9.56928640949136 | erot = 14.0644676494027 | epot = -72.1304266917122 | etot = -48.4966726328182 +106000 ekin = 9.35843270941694 | erot = 14.0738948863194 | epot = -71.9290002289413 | etot = -48.4966726332049 +107000 ekin = 9.15960205394257 | erot = 14.0781570096048 | epot = -71.7344316966933 | etot = -48.496672633146 +108000 ekin = 8.98058598862051 | erot = 14.0757573495376 | epot = -71.5530159707945 | etot = -48.4966726326364 +109000 ekin = 8.83500010163843 | erot = 14.0641942059689 | epot = -71.3958669399389 | etot = -48.4966726323315 +110000 ekin = 8.73407156167122 | erot = 14.0396159238041 | epot = -71.2703601184354 | etot = -48.49667263296 +111000 ekin = 8.67544983167207 | erot = 13.9967358275336 | epot = -71.1688582943783 | etot = -48.4966726351726 +112000 ekin = 8.6350044076198 | erot = 13.9293053313403 | epot = -71.0609823775569 | etot = -48.4966726385968 +113000 ekin = 8.5704259257829 | erot = 13.8317248404421 | epot = -70.898823408096 | etot = -48.496672641871 +114000 ekin = 8.43989096913563 | erot = 13.7008372464532 | epot = -70.6374008585741 | etot = -48.4966726429852 +115000 ekin = 8.22527688481172 | erot = 13.5374589941368 | epot = -70.259408517006 | etot = -48.4966726380575 +116000 ekin = 7.96055882645664 | erot = 13.3455331437012 | epot = -69.8027646054373 | etot = -48.4966726352795 +117000 ekin = 7.68480617458401 | erot = 13.1328848481121 | epot = -69.3143636549154 | etot = -48.4966726322193 +118000 ekin = 7.42978537710071 | erot = 12.9094282247797 | epot = -68.8358862320104 | etot = -48.4966726301299 +119000 ekin = 7.2137363939324 | erot = 12.6851208042373 | epot = -68.3955298273834 | etot = -48.4966726292136 +120000 ekin = 7.03803293636671 | erot = 12.4697797263412 | epot = -68.0044852916952 | etot = -48.4966726289873 +121000 ekin = 6.8936709264401 | erot = 12.272894951256 | epot = -67.6632385066892 | etot = -48.4966726289932 +122000 ekin = 6.76879687257042 | erot = 12.1027214693544 | epot = -67.3681909710515 | etot = -48.4966726291267 +123000 ekin = 6.6521040717835 | erot = 11.9648592015111 | epot = -67.1136359029295 | etot = -48.4966726296349 +124000 ekin = 6.53115267708844 | erot = 11.8616861164462 | epot = -66.8895114237899 | etot = -48.4966726302553 +125000 ekin = 6.39605544212482 | erot = 11.7907254418549 | epot = -66.6834535155165 | etot = -48.4966726315368 +126000 ekin = 6.23766494395132 | erot = 11.7440508510366 | epot = -66.4783884275686 | etot = -48.4966726325807 +127000 ekin = 6.04911470795132 | erot = 11.711163525569 | epot = -66.2569508666246 | etot = -48.4966726331043 +128000 ekin = 5.83208869215098 | erot = 11.682213880146 | epot = -66.0109752050972 | etot = -48.4966726328002 +129000 ekin = 5.59955533756658 | erot = 11.6485505375886 | epot = -65.7447785065467 | etot = -48.4966726313915 +130000 ekin = 5.37616547346342 | erot = 11.6055192857393 | epot = -65.4783573884614 | etot = -48.4966726292587 +131000 ekin = 5.19621347260189 | erot = 11.5523382042858 | epot = -65.2452243036203 | etot = -48.4966726267326 +132000 ekin = 5.09512855427621 | erot = 11.4915853273382 | epot = -65.0833865066928 | etot = -48.4966726250784 +133000 ekin = 5.09593793196195 | erot = 11.4254654000436 | epot = -65.0180759559376 | etot = -48.4966726239321 +134000 ekin = 5.21315400669044 | erot = 11.3572216289393 | epot = -65.0670482589978 | etot = -48.4966726233681 +135000 ekin = 5.45274887458444 | erot = 11.2905481952009 | epot = -65.2399696930873 | etot = -48.4966726233019 +136000 ekin = 5.81359277202082 | erot = 11.2291159416501 | epot = -65.5393813373533 | etot = -48.4966726236824 +137000 ekin = 6.28595091476304 | erot = 11.1752215008227 | epot = -65.9578450445987 | etot = -48.496672629013 +138000 ekin = 6.83489595318816 | erot = 11.123880412668 | epot = -66.4554489962854 | etot = -48.4966726304292 +139000 ekin = 7.43298982213957 | erot = 11.0759557714594 | epot = -67.0056182256037 | etot = -48.4966726320047 +140000 ekin = 8.05423567523354 | erot = 11.0338915539243 | epot = -67.584799863096 | etot = -48.4966726339382 +141000 ekin = 8.66814450976643 | erot = 10.9995435661271 | epot = -68.1643607123582 | etot = -48.4966726364646 +142000 ekin = 9.23299211625417 | erot = 10.9739956101673 | epot = -68.7036603674048 | etot = -48.4966726409833 +143000 ekin = 9.69542810759758 | erot = 10.9568256540412 | epot = -69.148926406631 | etot = -48.4966726449922 +144000 ekin = 10.0035712730501 | erot = 10.9455251640244 | epot = -69.4457690858196 | etot = -48.4966726487451 +145000 ekin = 10.1140173167571 | erot = 10.9367967497628 | epot = -69.5474867174164 | etot = -48.4966726508964 +146000 ekin = 10.010255193474 | erot = 10.9282120719387 | epot = -69.4351399151878 | etot = -48.4966726497751 +147000 ekin = 9.72372844852437 | erot = 10.9204908015157 | epot = -69.1408918942985 | etot = -48.4966726442584 +148000 ekin = 9.34553092121529 | erot = 10.9194622742203 | epot = -68.7616658304598 | etot = -48.4966726350242 +149000 ekin = 9.01308307721587 | erot = 10.9361646162974 | epot = -68.4459203187324 | etot = -48.4966726252192 +150000 ekin = 8.865564916199 | erot = 10.9838242848979 | epot = -68.3460618203819 | etot = -48.496672619285 +151000 ekin = 8.98562593113232 | erot = 11.0721207188499 | epot = -68.5544192701777 | etot = -48.4966726201955 +152000 ekin = 9.36317382414728 | erot = 11.2013283048009 | epot = -69.0611747563319 | etot = -48.4966726273838 +153000 ekin = 9.90592399926709 | erot = 11.3597169983851 | epot = -69.762313634926 | etot = -48.4966726372738 +154000 ekin = 10.4876718007884 | erot = 11.5259908274829 | epot = -70.5103352740072 | etot = -48.4966726457359 +155000 ekin = 11.0014546611185 | erot = 11.6755859722271 | epot = -71.1737132837587 | etot = -48.4966726504131 +156000 ekin = 11.3882148349958 | erot = 11.7874454844493 | epot = -71.6723329709515 | etot = -48.4966726515063 +157000 ekin = 11.6329719121599 | erot = 11.8481298115872 | epot = -71.9777743743921 | etot = -48.496672650645 +158000 ekin = 11.743699781619 | erot = 11.852602482575 | epot = -72.0929749132267 | etot = -48.4966726490327 +159000 ekin = 11.7357219121817 | erot = 11.8034015633403 | epot = -72.035796122213 | etot = -48.4966726466911 +160000 ekin = 11.6305552644523 | erot = 11.7096700273735 | epot = -71.8368979351533 | etot = -48.4966726433274 +161000 ekin = 11.4596686193139 | erot = 11.5857134121787 | epot = -71.5420546707695 | etot = -48.496672639277 +162000 ekin = 11.2620233891936 | erot = 11.448373844929 | epot = -71.2070698695242 | etot = -48.4966726354016 +163000 ekin = 11.0755659765656 | erot = 11.3138001976418 | epot = -70.8860388066474 | etot = -48.49667263244 +164000 ekin = 10.9292960811459 | erot = 11.1949564931563 | epot = -70.6209252049759 | etot = -48.4966726306737 +165000 ekin = 10.8401906864875 | erot = 11.1006151382457 | epot = -70.4374784546595 | etot = -48.4966726299263 +166000 ekin = 10.8146651780986 | erot = 11.035675846272 | epot = -70.3470136542456 | etot = -48.496672629875 +167000 ekin = 10.8520567567864 | erot = 11.0022539306528 | epot = -70.3509833175924 | etot = -48.4966726301532 +168000 ekin = 10.9484894336274 | erot = 11.0010183041617 | epot = -70.4461803682569 | etot = -48.4966726304677 +169000 ekin = 11.0998937027386 | erot = 11.0324366339792 | epot = -70.6290029673671 | etot = -48.4966726306493 +170000 ekin = 11.303483973301 | erot = 11.0977053912599 | epot = -70.8978619952531 | etot = -48.4966726306922 +171000 ekin = 11.5572307267885 | erot = 11.1992212781623 | epot = -71.2531246357255 | etot = -48.4966726307747 +172000 ekin = 11.8571464638408 | erot = 11.340530780689 | epot = -71.6943498757676 | etot = -48.4966726312377 +173000 ekin = 12.1927097200976 | erot = 11.5257889190942 | epot = -72.2151712717163 | etot = -48.4966726325245 +174000 ekin = 12.5417902291443 | erot = 11.758840169329 | epot = -72.7973030335596 | etot = -48.4966726350863 +175000 ekin = 12.8647095032793 | erot = 12.0421936377307 | epot = -73.4035757801782 | etot = -48.4966726391682 +176000 ekin = 13.1024197132925 | erot = 12.3759769580596 | epot = -73.9750693159967 | etot = -48.4966726446446 +177000 ekin = 13.190718096856 | erot = 12.7566551418151 | epot = -74.4440458869535 | etot = -48.4966726482824 +178000 ekin = 13.05264922196 | erot = 13.1773711164485 | epot = -74.7266929933934 | etot = -48.4966726549849 +179000 ekin = 12.2089794588745 | erot = 13.5830164197223 | epot = -74.2886682061569 | etot = -48.4966723275601 +180000 ekin = 11.9004068675239 | erot = 14.0870661177297 | epot = -74.4841455891972 | etot = -48.4966726039435 +181000 ekin = 10.8654768903692 | erot = 14.5861339869459 | epot = -73.9482834733432 | etot = -48.4966725960281 +182000 ekin = 9.66028270695138 | erot = 15.1104289206579 | epot = -73.2673842110059 | etot = -48.4966725833966 +183000 ekin = 8.48066280387605 | erot = 15.6673690821393 | epot = -72.6447044561308 | etot = -48.4966725701155 +184000 ekin = 7.52630413851929 | erot = 16.2665624203507 | epot = -72.2895391199349 | etot = -48.4966725610649 +185000 ekin = 6.93646433276123 | erot = 16.9124293952412 | epot = -72.3455662872057 | etot = -48.4966725592033 +186000 ekin = 6.75402182356136 | erot = 17.5959531882619 | epot = -72.8466475760996 | etot = -48.4966725642764 +187000 ekin = 6.93176584306106 | erot = 18.2901076459546 | epot = -73.7185460628698 | etot = -48.4966725738541 +188000 ekin = 7.36496175936816 | erot = 18.9517169220489 | epot = -74.8133512665733 | etot = -48.4966725851563 +189000 ekin = 7.92587452891987 | erot = 19.5289159490217 | epot = -75.9514630739328 | etot = -48.4966725959912 +190000 ekin = 8.48887345555899 | erot = 19.9711008208249 | epot = -76.9566468811629 | etot = -48.4966726047791 +191000 ekin = 8.94279744307637 | erot = 20.2387056809853 | epot = -77.6781757356946 | etot = -48.4966726116329 +192000 ekin = 9.20220030816187 | erot = 20.3101038067633 | epot = -78.0089767286117 | etot = -48.4966726136866 +193000 ekin = 9.22639739330518 | erot = 20.1841068563623 | epot = -77.9071768610927 | etot = -48.4966726114252 +194000 ekin = 9.02106352746558 | erot = 19.879840012452 | epot = -77.3975761450875 | etot = -48.4966726051699 +195000 ekin = 8.63698690390024 | erot = 19.4322506720419 | epot = -76.5659101722172 | etot = -48.4966725962751 +196000 ekin = 8.15745599944877 | erot = 18.8847381250292 | epot = -75.5388667111713 | etot = -48.4966725866933 +197000 ekin = 7.6777584189192 | erot = 18.2815207246711 | epot = -74.4559517216657 | etot = -48.4966725780754 +198000 ekin = 7.28589102711843 | erot = 17.6623826120232 | epot = -73.4449462104515 | etot = -48.4966725713098 +199000 ekin = 7.05017610428617 | erot = 17.0606063919737 | epot = -72.6074550629725 | etot = -48.4966725667126 +200000 ekin = 7.01285264528771 | erot = 16.5030180881871 | epot = -72.0125432979054 | etot = -48.4966725644306 +201000 ekin = 7.18628302948149 | erot = 16.0106066265263 | epot = -71.6935622206016 | etot = -48.4966725645938 +202000 ekin = 7.55028085659507 | erot = 15.5985035867492 | epot = -71.6454570106341 | etot = -48.4966725672899 +203000 ekin = 8.05261783917546 | erot = 15.2753610695144 | epot = -71.8246514807947 | etot = -48.4966725721048 +204000 ekin = 8.61587119719168 | erot = 15.0430481939185 | epot = -72.1555919691966 | etot = -48.4966725780864 +205000 ekin = 9.15150139881355 | erot = 14.8972623538548 | epot = -72.5454363365197 | etot = -48.4966725838514 +206000 ekin = 9.57853091802685 | erot = 14.8296218061963 | epot = -72.904825312253 | etot = -48.4966725880299 +207000 ekin = 9.84110469117133 | erot = 14.8306579376118 | epot = -73.1684352185348 | etot = -48.4966725897516 +208000 ekin = 9.91915380070236 | erot = 14.8924578832506 | epot = -73.3082842728947 | etot = -48.4966725889417 +209000 ekin = 9.82907930165538 | erot = 15.009695181568 | epot = -73.335447069535 | etot = -48.4966725863117 +210000 ekin = 9.61485280029918 | erot = 15.1785174137095 | epot = -73.2900427971273 | etot = -48.4966725831186 +211000 ekin = 9.33255453637681 | erot = 15.3937274488317 | epot = -73.2229545659769 | etot = -48.4966725807684 +212000 ekin = 9.03298062727245 | erot = 15.645385712317 | epot = -73.1750389199433 | etot = -48.4966725803539 +213000 ekin = 8.74801774645706 | erot = 15.9162328155355 | epot = -73.160923144197 | etot = -48.4966725822045 +214000 ekin = 8.48645509186844 | erot = 16.181037260622 | epot = -73.1641649379154 | etot = -48.4966725854249 +215000 ekin = 8.24361394372388 | erot = 16.4085443498284 | epot = -73.1488308822362 | etot = -48.4966725886839 +216000 ekin = 8.01644140640109 | erot = 16.567190486037 | epot = -73.080304482111 | etot = -48.4966725896729 +217000 ekin = 7.82443857147227 | erot = 16.6321169295439 | epot = -72.9532280885845 | etot = -48.4966725875684 +218000 ekin = 7.71607328585115 | erot = 16.5899557796661 | epot = -72.8027016494467 | etot = -48.4966725839295 +219000 ekin = 7.75310717264871 | erot = 16.4350572743126 | epot = -72.6848370278581 | etot = -48.4966725808969 +220000 ekin = 7.98143888037879 | erot = 16.1675107350278 | epot = -72.6456221958543 | etot = -48.4966725804477 +221000 ekin = 8.40773648375345 | erot = 15.7897008204062 | epot = -72.6941098869361 | etot = -48.4966725827765 +222000 ekin = 8.99748090378716 | erot = 15.3051579237926 | epot = -72.7993114139564 | etot = -48.4966725863767 +223000 ekin = 9.69291742679692 | erot = 14.7208372414052 | epot = -72.9104272575021 | etot = -48.4966725893 +224000 ekin = 10.4359945859782 | erot = 14.0505863380194 | epot = -72.9832535144518 | etot = -48.4966725904542 +225000 ekin = 11.1813440324308 | erot = 13.3180094413787 | epot = -72.996026064094 | etot = -48.4966725902845 +226000 ekin = 11.8899174093651 | erot = 12.5555741904319 | epot = -72.9421641905593 | etot = -48.4966725907622 +227000 ekin = 12.5083401208548 | erot = 11.7991557925081 | epot = -72.8041685069196 | etot = -48.4966725935567 +228000 ekin = 12.9540489024056 | erot = 11.0813711809714 | epot = -72.5320926818165 | etot = -48.4966725984396 +229000 ekin = 13.1250482768505 | erot = 10.4265507754497 | epot = -72.0482716553169 | etot = -48.4966726030167 +230000 ekin = 12.9354776786789 | erot = 9.84937329189316 | epot = -71.2815235748201 | etot = -48.496672604248 +231000 ekin = 12.3571979238697 | erot = 9.35664487116824 | epot = -70.2105153953948 | etot = -48.4966726003569 +232000 ekin = 11.441378635533 | erot = 8.95013763084956 | epot = -68.8881888585135 | etot = -48.4966725921309 +233000 ekin = 10.306860836762 | erot = 8.62874527756515 | epot = -67.4322786963308 | etot = -48.4966725820036 +234000 ekin = 9.10484994367511 | erot = 8.38947611811251 | epot = -65.9909986342493 | etot = -48.4966725724617 +235000 ekin = 7.97762335600863 | erot = 8.2279605743492 | epot = -64.7022564960577 | etot = -48.4966725656998 +236000 ekin = 7.0304183366733 | erot = 8.14060898682625 | epot = -63.6676998849092 | etot = -48.4966725614097 +237000 ekin = 6.3323277859341 | erot = 8.12400287134693 | epot = -62.9530032163567 | etot = -48.4966725590757 +238000 ekin = 5.92140822285225 | erot = 8.17513077744184 | epot = -62.5932115585199 | etot = -48.4966725582258 +239000 ekin = 5.81123122340632 | erot = 8.29054157425132 | epot = -62.5984453565715 | etot = -48.4966725589139 +240000 ekin = 5.99217826069117 | erot = 8.4648979936537 | epot = -62.9537488157034 | etot = -48.4966725613585 +241000 ekin = 6.43109156575349 | erot = 8.68961368249095 | epot = -63.6173778141204 | etot = -48.4966725658759 +242000 ekin = 7.06756407119338 | erot = 8.95153614482818 | epot = -64.5157727888128 | etot = -48.4966725727912 +243000 ekin = 7.81639319361071 | erot = 9.23207829014713 | epot = -65.5451440641925 | etot = -48.4966725804347 +244000 ekin = 8.58044212002104 | erot = 9.50948701565513 | epot = -66.5866017229663 | etot = -48.4966725872901 +245000 ekin = 9.26871916861867 | erot = 9.75990826682941 | epot = -67.5253000301858 | etot = -48.4966725947377 +246000 ekin = 9.78946573666749 | erot = 9.96525866121197 | epot = -68.2513969980116 | etot = -48.4966726001321 +247000 ekin = 10.0743388396476 | erot = 10.1147521472294 | epot = -68.6857635892695 | etot = -48.4966726023925 +248000 ekin = 10.0941079494609 | erot = 10.2065328815033 | epot = -68.7973134320029 | etot = -48.4966726010388 +249000 ekin = 9.86393967731197 | erot = 10.2475258665404 | epot = -68.6081381410575 | etot = -48.4966725972051 +250000 ekin = 9.43636984426512 | erot = 10.2506637078824 | epot = -68.1837061428591 | etot = -48.4966725907116 +251000 ekin = 8.89229868578636 | erot = 10.232334609138 | epot = -67.6213058787997 | etot = -48.4966725838753 +252000 ekin = 8.31943898663656 | erot = 10.2075884963066 | epot = -67.0237000610926 | etot = -48.4966725781494 +253000 ekin = 7.79276077495193 | erot = 10.1873587545281 | epot = -66.4767921038599 | etot = -48.4966725743798 +254000 ekin = 7.36152147186344 | erot = 10.1778229232089 | epot = -66.0360169681652 | etot = -48.4966725730929 +255000 ekin = 7.04416809512428 | erot = 10.181248194185 | epot = -65.7220888627672 | etot = -48.4966725734579 +256000 ekin = 6.83530017399278 | erot = 10.1962922388045 | epot = -65.5282649876823 | etot = -48.496672574885 +257000 ekin = 6.71442148099541 | erot = 10.2200504443756 | epot = -65.4311445018447 | etot = -48.4966725764737 +258000 ekin = 6.65781764563524 | erot = 10.2492124175324 | epot = -65.4037026408317 | etot = -48.4966725776641 +259000 ekin = 6.64642051201687 | erot = 10.2806008774797 | epot = -65.4236939679375 | etot = -48.4966725784409 +260000 ekin = 6.66675395816299 | erot = 10.3110375472883 | epot = -65.4744640845755 | etot = -48.4966725791242 +261000 ekin = 6.70841492604686 | erot = 10.337872125544 | epot = -65.5429596307914 | etot = -48.4966725792006 +262000 ekin = 6.7627561946648 | erot = 10.3595239082592 | epot = -65.618952682721 | etot = -48.496672579797 +263000 ekin = 6.82191301036426 | erot = 10.3716898912795 | epot = -65.690275481472 | etot = -48.4966725798283 +264000 ekin = 6.88504914962626 | erot = 10.3708999773069 | epot = -65.7526217059619 | etot = -48.4966725790287 +265000 ekin = 6.960898286708 | erot = 10.3558192629975 | epot = -65.8133901272671 | etot = -48.4966725775615 +266000 ekin = 7.06529185645044 | erot = 10.3276065183191 | epot = -65.8895709506868 | etot = -48.4966725759173 +267000 ekin = 7.21505088334997 | erot = 10.2893497391616 | epot = -66.0010731971453 | etot = -48.4966725746338 +268000 ekin = 7.42137725346334 | erot = 10.2450818723159 | epot = -66.1631316998746 | etot = -48.4966725740954 +269000 ekin = 7.68524329715843 | erot = 10.1988935008372 | epot = -66.3808093724379 | etot = -48.4966725744423 +270000 ekin = 7.99580948969528 | erot = 10.154449265304 | epot = -66.6469313305823 | etot = -48.496672575583 +271000 ekin = 8.3319048512179 | erot = 10.1151435011367 | epot = -66.9437209293965 | etot = -48.4966725770419 +272000 ekin = 8.66610587594003 | erot = 10.0856409418549 | epot = -67.2484193966209 | etot = -48.4966725788259 +273000 ekin = 8.97042145762764 | erot = 10.0690324252393 | epot = -67.536126463092 | etot = -48.4966725802251 +274000 ekin = 9.22287683295388 | erot = 10.0690361391239 | epot = -67.788585552836 | etot = -48.4966725807582 +275000 ekin = 9.41389302944299 | erot = 10.0906946031174 | epot = -68.0012602127847 | etot = -48.4966725802242 +276000 ekin = 9.54942761495552 | erot = 10.1400083113636 | epot = -68.1861085051145 | etot = -48.4966725787954 +277000 ekin = 9.64913594524363 | erot = 10.2229042121193 | epot = -68.3687127344001 | etot = -48.4966725770371 +278000 ekin = 9.73935192458056 | erot = 10.3435700154574 | epot = -68.5795945157817 | etot = -48.4966725757437 +279000 ekin = 9.84298152732214 | erot = 10.5026140404983 | epot = -68.8422681434335 | etot = -48.496672575613 +280000 ekin = 9.97046187703876 | erot = 10.6957212898499 | epot = -69.1628557437704 | etot = -48.4966725768818 +281000 ekin = 10.1137684706567 | erot = 10.9135096018649 | epot = -69.5239506554729 | etot = -48.4966725829514 +282000 ekin = 10.2288689015359 | erot = 11.142271992086 | epot = -69.8678134801518 | etot = -48.4966725865298 +283000 ekin = 10.2769463821851 | erot = 11.3646568092211 | epot = -70.1382757810248 | etot = -48.4966725896187 +284000 ekin = 10.2298350175167 | erot = 11.5634949517874 | epot = -70.290002560938 | etot = -48.496672591634 +285000 ekin = 10.0723248849016 | erot = 11.7243250964783 | epot = -70.2933225737757 | etot = -48.4966725923958 +286000 ekin = 9.80394054069748 | erot = 11.8369977519972 | epot = -70.137610884751 | etot = -48.4966725920563 +287000 ekin = 9.43655233181395 | erot = 11.8964493797703 | epot = -69.8296743025074 | etot = -48.4966725909231 +288000 ekin = 8.99013271753932 | erot = 11.9027405791585 | epot = -69.3895458860148 | etot = -48.4966725893169 +289000 ekin = 8.48857673810637 | erot = 11.860522637167 | epot = -68.8457719627796 | etot = -48.4966725875062 +290000 ekin = 7.95651311705559 | erot = 11.7780720781063 | epot = -68.2312577808377 | etot = -48.4966725856758 +291000 ekin = 7.41785902588673 | erot = 11.6660397038494 | epot = -67.5805713135416 | etot = -48.4966725838055 +292000 ekin = 6.89736764547106 | erot = 11.5361414718397 | epot = -66.9301816989046 | etot = -48.4966725815939 +293000 ekin = 6.42572947191051 | erot = 11.4000701849624 | epot = -66.322472235463 | etot = -48.4966725785901 +294000 ekin = 6.04578762670029 | erot = 11.268773141137 | epot = -65.811233342478 | etot = -48.4966725746408 +295000 ekin = 5.81372000921063 | erot = 11.1519540391863 | epot = -65.4623466187971 | etot = -48.4966725704001 +296000 ekin = 5.78868895653423 | erot = 11.0574288852487 | epot = -65.3427904091971 | etot = -48.4966725674142 +297000 ekin = 6.01086247217247 | erot = 10.9900621222574 | epot = -65.4975971618444 | etot = -48.4966725674145 +298000 ekin = 6.47793511118133 | erot = 10.9505151838958 | epot = -65.9251228662866 | etot = -48.4966725712095 +299000 ekin = 7.13485226401429 | erot = 10.9343849130194 | epot = -66.5659097551344 | etot = -48.4966725781007 +300000 ekin = 7.88433986357019 | erot = 10.9323127586099 | epot = -67.3133252084237 | etot = -48.4966725862436 +301000 ekin = 8.61282845355444 | erot = 10.9313732714822 | epot = -68.0408743185901 | etot = -48.4966725935534 +302000 ekin = 9.219084402774 | erot = 10.9175582659957 | epot = -68.6333152672212 | etot = -48.4966725984515 +303000 ekin = 9.63516616614934 | erot = 10.8787665670547 | epot = -69.0106053334088 | etot = -48.4966726002047 +304000 ekin = 9.83543476976498 | erot = 10.8074962358075 | epot = -69.1396036043513 | etot = -48.4966725987789 +305000 ekin = 9.83532020705529 | erot = 10.7023193346032 | epot = -69.034312136557 | etot = -48.4966725948985 +306000 ekin = 9.6814509355921 | erot = 10.5677982811905 | epot = -68.7459218064291 | etot = -48.4966725896465 +307000 ekin = 9.43697927068364 | erot = 10.412994542271 | epot = -68.3466463972002 | etot = -48.4966725842456 +308000 ekin = 9.1661724436502 | erot = 10.249162357816 | epot = -67.9120073811322 | etot = -48.496672579666 +309000 ekin = 8.92159986059768 | erot = 10.0874162912603 | epot = -67.5056887285244 | etot = -48.4966725766665 +310000 ekin = 8.73563094101779 | erot = 9.93715103612976 | epot = -67.169454552413 | etot = -48.4966725752654 +311000 ekin = 8.61913259831869 | erot = 9.80527711010105 | epot = -66.9210822837978 | etot = -48.496672575378 +312000 ekin = 8.56355763431388 | erot = 9.69617071427367 | epot = -66.7564009251145 | etot = -48.496672576527 +313000 ekin = 8.54744454671114 | erot = 9.61223302156675 | epot = -66.656350146386 | etot = -48.4966725781081 +314000 ekin = 8.54471031362155 | erot = 9.55468856182909 | epot = -66.5960714549809 | etot = -48.4966725795302 +315000 ekin = 8.53582675046024 | erot = 9.52360081783917 | epot = -66.5561001483586 | etot = -48.4966725800592 +316000 ekin = 8.50947902804238 | erot = 9.51910773889645 | epot = -66.5252593469976 | etot = -48.4966725800588 +317000 ekin = 8.46528361606335 | erot = 9.54310287691632 | epot = -66.5050590717948 | etot = -48.4966725788152 +318000 ekin = 8.42148334759255 | erot = 9.59812356340114 | epot = -66.516279487557 | etot = -48.4966725765634 +319000 ekin = 8.41172051683949 | erot = 9.68666529073887 | epot = -66.5950583815213 | etot = -48.4966725739429 +320000 ekin = 8.47631024947879 | erot = 9.81010411287476 | epot = -66.783086934221 | etot = -48.4966725718674 +321000 ekin = 8.64981485684306 | erot = 9.9675001491197 | epot = -67.1139875771924 | etot = -48.4966725712296 +322000 ekin = 8.94886501910658 | erot = 10.1545796242746 | epot = -67.600117215931 | etot = -48.4966725725498 +323000 ekin = 9.36436094196047 | erot = 10.3629464345309 | epot = -68.2239799526371 | etot = -48.4966725761457 +324000 ekin = 9.85762299120414 | erot = 10.5807030497715 | epot = -68.9349986230914 | etot = -48.4966725821158 +325000 ekin = 10.3675336373 | erot = 10.7915336066581 | epot = -69.6557398309782 | etot = -48.4966725870201 +326000 ekin = 10.8169039904013 | erot = 10.978074903065 | epot = -70.2916514882432 | etot = -48.4966725947768 +327000 ekin = 11.1080827251222 | erot = 11.1278633890798 | epot = -70.7326187146627 | etot = -48.4966726004607 +328000 ekin = 11.1668072002134 | erot = 11.235581979125 | epot = -70.8990617814974 | etot = -48.496672602159 +329000 ekin = 10.967403256575 | erot = 11.3047655940369 | epot = -70.768841449533 | etot = -48.4966725989211 +330000 ekin = 10.5471219087206 | erot = 11.3459152750598 | epot = -70.3897097753988 | etot = -48.4966725916185 +331000 ekin = 9.99817977282685 | erot = 11.3709343469158 | epot = -69.8657867027404 | etot = -48.4966725829977 +332000 ekin = 9.43640210775953 | erot = 11.3868472546905 | epot = -69.319921938477 | etot = -48.496672576027 +333000 ekin = 8.96275314870339 | erot = 11.3930028323391 | epot = -68.8524285534048 | etot = -48.4966725723623 +334000 ekin = 8.63845657349899 | erot = 11.382764726995 | epot = -68.5178938722069 | etot = -48.4966725717129 +335000 ekin = 8.47696736446511 | erot = 11.3460820194054 | epot = -68.319721959873 | etot = -48.4966725760025 +336000 ekin = 8.45129453002892 | erot = 11.2716956100397 | epot = -68.2196627183618 | etot = -48.4966725782932 +337000 ekin = 8.52855094859156 | erot = 11.1567863477114 | epot = -68.1820098764486 | etot = -48.4966725801456 +338000 ekin = 8.67667036350068 | erot = 11.0029242666523 | epot = -68.1762672115904 | etot = -48.4966725814374 +339000 ekin = 8.86840718542409 | erot = 10.8141117179581 | epot = -68.1791914857634 | etot = -48.4966725823812 +340000 ekin = 9.08074049345216 | erot = 10.5949858590956 | epot = -68.17239893578 | etot = -48.4966725832323 +341000 ekin = 9.29280025523327 | erot = 10.3497144840385 | epot = -68.1391873233698 | etot = -48.4966725840981 +342000 ekin = 9.48478364390527 | erot = 10.0817821314149 | epot = -68.0632383602007 | etot = -48.4966725848805 +343000 ekin = 9.6388959972346 | erot = 9.79448397039704 | epot = -67.9300525529737 | etot = -48.4966725853421 +344000 ekin = 9.74179750087265 | erot = 9.49171920192241 | epot = -67.7301892880477 | etot = -48.4966725852527 +345000 ekin = 9.78689625540344 | erot = 9.17855510439542 | epot = -67.462123944412 | etot = -48.4966725846132 +346000 ekin = 9.77487619975293 | erot = 8.86098115600662 | epot = -67.132529939332 | etot = -48.4966725835724 +347000 ekin = 9.71190434737071 | erot = 8.54542801625908 | epot = -66.7540049460671 | etot = -48.4966725824373 +348000 ekin = 9.60626623884699 | erot = 8.23797752711893 | epot = -66.3409163474607 | etot = -48.4966725814948 +349000 ekin = 9.46512205486322 | erot = 7.94382241625456 | epot = -65.9056170520253 | etot = -48.4966725809075 +350000 ekin = 9.29263921345323 | erot = 7.66718775568181 | epot = -65.4564995497893 | etot = -48.4966725806542 +351000 ekin = 9.0903070404026 | erot = 7.41172558152282 | epot = -64.998705202447 | etot = -48.4966725805216 +352000 ekin = 8.85964507192677 | erot = 7.18116708497219 | epot = -64.5374847370494 | etot = -48.4966725801504 +353000 ekin = 8.60706719314483 | erot = 6.97993996547515 | epot = -64.0836797376537 | etot = -48.4966725790337 +354000 ekin = 8.35365998681131 | erot = 6.81451510367391 | epot = -63.6648476658683 | etot = -48.4966725753831 +355000 ekin = 8.13817060770625 | erot = 6.6931662282831 | epot = -63.3280094087312 | etot = -48.4966725727419 +356000 ekin = 8.00303344820868 | erot = 6.62071403033337 | epot = -63.1204200476389 | etot = -48.4966725690968 +357000 ekin = 8.00329594806041 | erot = 6.60119920908672 | epot = -63.1011677226111 | etot = -48.496672565464 +358000 ekin = 8.19390069545826 | erot = 6.63655005195628 | epot = -63.3271233108348 | etot = -48.4966725634203 +359000 ekin = 8.60851483671878 | erot = 6.72479591292301 | epot = -63.8299833140608 | etot = -48.496672564419 +360000 ekin = 9.24022555647312 | erot = 6.85875874178493 | epot = -64.5956568672227 | etot = -48.4966725689646 +361000 ekin = 10.0343517665785 | erot = 7.02601171009903 | epot = -65.5570360531846 | etot = -48.4966725765071 +362000 ekin = 10.8949623485542 | erot = 7.21007448014018 | epot = -66.6017094133803 | etot = -48.496672584686 +363000 ekin = 11.7154060072145 | erot = 7.39407842263496 | epot = -67.6061570205514 | etot = -48.496672590702 +364000 ekin = 12.4057223336305 | erot = 7.56453665261263 | epot = -68.4669315836164 | etot = -48.4966725973732 +365000 ekin = 12.8900700952475 | erot = 7.71262358050216 | epot = -69.0993662750096 | etot = -48.4966725992599 +366000 ekin = 13.1382701917133 | erot = 7.83636021669752 | epot = -69.4713030060874 | etot = -48.4966725976766 +367000 ekin = 13.1662433494503 | erot = 7.94108342049927 | epot = -69.6039993640878 | etot = -48.4966725941383 +368000 ekin = 13.0216257321896 | erot = 8.03746300617804 | epot = -69.5557613270778 | etot = -48.4966725887102 +369000 ekin = 12.769963920499 | erot = 8.13884083903498 | epot = -69.405477342997 | etot = -48.496672583463 +370000 ekin = 12.4763633940696 | erot = 8.2585280704997 | epot = -69.2315640444229 | etot = -48.4966725798536 +371000 ekin = 12.1883522141413 | erot = 8.40712894600212 | epot = -69.0921537379891 | etot = -48.4966725778457 +372000 ekin = 11.9337668266525 | erot = 8.59209712213029 | epot = -69.0225365257159 | etot = -48.4966725769331 +373000 ekin = 11.7268114357317 | erot = 8.81820188225653 | epot = -69.0416858943681 | etot = -48.4966725763799 +374000 ekin = 11.5751062922188 | erot = 9.08799140196232 | epot = -69.1597702703438 | etot = -48.4966725761626 +375000 ekin = 11.4816771194436 | erot = 9.40179119698527 | epot = -69.38014089299 | etot = -48.4966725765611 +376000 ekin = 11.4415244462805 | erot = 9.75725267435965 | epot = -69.6954496986156 | etot = -48.4966725779755 +377000 ekin = 11.4364317357126 | erot = 10.1487019288331 | epot = -70.0818062452646 | etot = -48.496672580719 +378000 ekin = 11.4326847178842 | erot = 10.5666289070383 | epot = -70.495986208938 | etot = -48.4966725840156 +379000 ekin = 11.3879261245754 | erot = 10.9960382478821 | epot = -70.8806369610855 | etot = -48.496672588628 +380000 ekin = 11.2500883027076 | erot = 11.4211944009824 | epot = -71.1679552964707 | etot = -48.4966725927807 +381000 ekin = 10.9726921230238 | erot = 11.8269291033838 | epot = -71.2962938221308 | etot = -48.4966725957232 +382000 ekin = 10.5281602154609 | erot = 12.1993149200657 | epot = -71.2241477322819 | etot = -48.4966725967553 +383000 ekin = 9.91669157186262 | erot = 12.5275908716705 | epot = -70.9409550387754 | etot = -48.4966725952423 +384000 ekin = 9.17301492866742 | erot = 12.8043890136623 | epot = -70.4740765341201 | etot = -48.4966725917904 +385000 ekin = 8.36601181966867 | erot = 13.0251847436305 | epot = -69.88786914869 | etot = -48.4966725853908 +386000 ekin = 7.59336935507729 | erot = 13.1937587055513 | epot = -69.2838006385062 | etot = -48.4966725778776 +387000 ekin = 6.96355937774547 | erot = 13.3174316291699 | epot = -68.7776635784017 | etot = -48.4966725714863 +388000 ekin = 6.56667711256593 | erot = 13.4028350179065 | epot = -68.4661846988466 | etot = -48.4966725683742 +389000 ekin = 6.44526911466385 | erot = 13.452341630637 | epot = -68.3942833608618 | etot = -48.4966726155609 +390000 ekin = 6.40022004919714 | erot = 13.5413190039884 | epot = -68.4382116193256 | etot = -48.49667256614 +391000 ekin = 6.74670657780069 | erot = 13.6308036789756 | epot = -68.8741828738666 | etot = -48.4966726170903 +392000 ekin = 7.27053910735973 | erot = 13.5318497226336 | epot = -69.299061444391 | etot = -48.4966726143977 +393000 ekin = 7.84211066747953 | erot = 13.3471669898581 | epot = -69.6859502752907 | etot = -48.496672617953 +394000 ekin = 8.41137168864405 | erot = 13.0851416289724 | epot = -69.9931859369742 | etot = -48.4966726193577 +395000 ekin = 8.94777378650342 | erot = 12.7509585841179 | epot = -70.1954049895143 | etot = -48.4966726188929 +396000 ekin = 9.44412388897363 | erot = 12.3562529221338 | epot = -70.2970494281978 | etot = -48.4966726170903 +397000 ekin = 9.91050995598383 | erot = 11.9175382863925 | epot = -70.3247208568974 | etot = -48.4966726145211 +398000 ekin = 10.3672265667985 | erot = 11.4545225019349 | epot = -70.3184216803495 | etot = -48.4966726116161 +399000 ekin = 10.8377881061497 | erot = 10.9888166293627 | epot = -70.3232773446045 | etot = -48.4966726090921 +400000 ekin = 11.3412083656195 | erot = 10.5421455765466 | epot = -70.3800265495115 | etot = -48.4966726073453 +401000 ekin = 11.8856989725412 | erot = 10.1353050509662 | epot = -70.5176766301703 | etot = -48.4966726066628 +402000 ekin = 12.4648693384634 | erot = 9.78704273789977 | epot = -70.7485846834754 | etot = -48.4966726071122 +403000 ekin = 13.0574032172191 | erot = 9.51287607378396 | epot = -71.0669518996446 | etot = -48.4966726086415 +404000 ekin = 13.6291563424996 | erot = 9.32384163732728 | epot = -71.4496705902089 | etot = -48.496672610382 +405000 ekin = 14.1398204789533 | erot = 9.2249960960061 | epot = -71.8614891889621 | etot = -48.4966726140027 +406000 ekin = 14.5379075448756 | erot = 9.21473993626553 | epot = -72.2493200997454 | etot = -48.4966726186042 +407000 ekin = 14.7678000073509 | erot = 9.28285845910674 | epot = -72.5473310902002 | etot = -48.4966726237426 +408000 ekin = 14.7748392327449 | erot = 9.4128874127938 | epot = -72.6843992735992 | etot = -48.4966726280605 +409000 ekin = 14.5211191199619 | erot = 9.58494933068023 | epot = -72.6027410803212 | etot = -48.496672629679 +410000 ekin = 14.0080722077603 | erot = 9.78050651650688 | epot = -72.2852513515596 | etot = -48.4966726272924 +411000 ekin = 13.2885633490125 | erot = 9.98745844077018 | epot = -71.7726944109714 | etot = -48.4966726211887 +412000 ekin = 12.4602105801987 | erot = 10.2020245096757 | epot = -71.1589077030933 | etot = -48.4966726132189 +413000 ekin = 11.6411968847183 | erot = 10.4265056500499 | epot = -70.564375140538 | etot = -48.4966726057697 +414000 ekin = 10.9403488034326 | erot = 10.6647067440403 | epot = -70.101728148176 | etot = -48.4966726007031 +415000 ekin = 10.4337835958588 | erot = 10.9176175689382 | epot = -69.8480737636831 | etot = -48.4966725988861 +416000 ekin = 10.1537726115972 | erot = 11.1808649833432 | epot = -69.8313101952366 | etot = -48.4966726002962 +417000 ekin = 10.0887098230839 | erot = 11.4440532452565 | epot = -70.0294356728534 | etot = -48.496672604513 +418000 ekin = 10.1900748296287 | erot = 11.691486486043 | epot = -70.3782339258708 | etot = -48.4966726101992 +419000 ekin = 10.3882021396858 | erot = 11.9042621356762 | epot = -70.7891368917029 | etot = -48.4966726163409 +420000 ekin = 10.6068294649459 | erot = 12.0629207258658 | epot = -71.1664228125149 | etot = -48.4966726217032 +421000 ekin = 10.7783620216873 | erot = 12.1507790873922 | epot = -71.4258137343539 | etot = -48.4966726252744 +422000 ekin = 10.8559244969804 | erot = 12.1572275839872 | epot = -71.5098247075458 | etot = -48.4966726265783 +423000 ekin = 10.8187145658879 | erot = 12.0798940410483 | epot = -71.3952812327063 | etot = -48.4966726257701 +424000 ekin = 10.6702271597875 | erot = 11.9248162769282 | epot = -71.0917160601002 | etot = -48.4966726233845 +425000 ekin = 10.4326823761091 | erot = 11.7046834731806 | epot = -70.6340384692427 | etot = -48.4966726199529 +426000 ekin = 10.1418512280332 | erot = 11.4360680199724 | epot = -70.074591863862 | etot = -48.4966726158564 +427000 ekin = 9.84290131625509 | erot = 11.1364780215079 | epot = -69.4760519492879 | etot = -48.4966726115249 +428000 ekin = 9.58662756138332 | erot = 10.821960762199 | epot = -68.9052609309581 | etot = -48.4966726073758 +429000 ekin = 9.42385367708414 | erot = 10.5054247281949 | epot = -68.4259510096258 | etot = -48.4966726043467 +430000 ekin = 9.3932697107341 | erot = 10.1945970633201 | epot = -68.0845393773157 | etot = -48.4966726032615 +431000 ekin = 9.51026104615778 | erot = 9.89118956774573 | epot = -67.8981232184714 | etot = -48.4966726045679 +432000 ekin = 9.76020464999556 | erot = 9.59158522240952 | epot = -67.8484624803521 | etot = -48.496672607947 +433000 ekin = 10.1011132166541 | erot = 9.28935747988458 | epot = -67.8871433087297 | etot = -48.4966726121911 +434000 ekin = 10.477294645398 | erot = 8.97915707053188 | epot = -67.9531243315628 | etot = -48.4966726156329 +435000 ekin = 10.8390965471541 | erot = 8.66047090159804 | epot = -67.9962400658108 | etot = -48.4966726170586 +436000 ekin = 11.1581846566038 | erot = 8.33927074925892 | epot = -67.9941280217146 | etot = -48.4966726158519 +437000 ekin = 11.4322684558217 | erot = 8.02673002723535 | epot = -67.9556710974297 | etot = -48.4966726143726 +438000 ekin = 11.6671720806722 | erot = 7.73476573343809 | epot = -67.8986104279399 | etot = -48.4966726138296 +439000 ekin = 11.8579368223453 | erot = 7.47155579530697 | epot = -67.8261652325874 | etot = -48.4966726149351 +440000 ekin = 11.9818235336916 | erot = 7.23965689692778 | epot = -67.7181530476712 | etot = -48.4966726170518 +441000 ekin = 12.006364309192 | erot = 7.03716778986921 | epot = -67.5402047177844 | etot = -48.4966726187232 +442000 ekin = 11.9008309355917 | erot = 6.85995053948465 | epot = -67.2574540949691 | etot = -48.4966726198928 +443000 ekin = 11.6372457710143 | erot = 6.7022277476632 | epot = -66.8361461367557 | etot = -48.4966726180783 +444000 ekin = 11.2404935703188 | erot = 6.5627400649185 | epot = -66.2999062491644 | etot = -48.496672613927 +445000 ekin = 10.7717210496939 | erot = 6.44292159847087 | epot = -65.7113152554496 | etot = -48.4966726072849 +446000 ekin = 10.3146345400096 | erot = 6.34495994125589 | epot = -65.1562670843396 | etot = -48.4966726030741 +447000 ekin = 9.93895886680335 | erot = 6.2710307219614 | epot = -64.70666218756 | etot = -48.4966725987952 +448000 ekin = 9.70550645607552 | erot = 6.22337425449395 | epot = -64.4255533067951 | etot = -48.4966725962256 +449000 ekin = 9.65303357366369 | erot = 6.20344657437415 | epot = -64.3531527439794 | etot = -48.4966725959415 +450000 ekin = 9.78741215226451 | erot = 6.21100556223012 | epot = -64.4950903140854 | etot = -48.4966725995908 +451000 ekin = 10.0726697694945 | erot = 6.24121610507066 | epot = -64.8105584783442 | etot = -48.4966726037791 +452000 ekin = 10.4498627201324 | erot = 6.28789558017445 | epot = -65.2344309085094 | etot = -48.4966726082025 +453000 ekin = 10.8573529820792 | erot = 6.3442719936139 | epot = -65.6982975879929 | etot = -48.4966726122998 +454000 ekin = 11.2383729595096 | erot = 6.40217211179981 | epot = -66.1372176874634 | etot = -48.496672616154 +455000 ekin = 11.5411597564631 | erot = 6.45158842061622 | epot = -66.4894207972152 | etot = -48.496672620136 +456000 ekin = 11.7145965070118 | erot = 6.48095932011937 | epot = -66.6922284513372 | etot = -48.496672624206 +457000 ekin = 11.7080889258223 | erot = 6.4790494806222 | epot = -66.6838110339246 | etot = -48.4966726274801 +458000 ekin = 11.4817974385589 | erot = 6.43838338689293 | epot = -66.4168534538574 | etot = -48.4966726284056 +459000 ekin = 11.0260461730192 | erot = 6.35890594748302 | epot = -65.8816247459846 | etot = -48.4966726254824 +460000 ekin = 10.3811213891701 | erot = 6.25005112060255 | epot = -65.1278451279305 | etot = -48.4966726181579 +461000 ekin = 9.64500400724202 | erot = 6.13001722355201 | epot = -64.2716938384229 | etot = -48.4966726076289 +462000 ekin = 8.96155334209401 | erot = 6.0232565334345 | epot = -63.4814824659604 | etot = -48.4966725904319 +463000 ekin = 8.49356022962542 | erot = 5.96064229273601 | epot = -62.950875108391 | etot = -48.4966725860295 +464000 ekin = 8.31098322697756 | erot = 5.95399558728201 | epot = -62.7616514010784 | etot = -48.4966725868188 +465000 ekin = 8.41527289815257 | erot = 6.00555163247755 | epot = -62.9174971227792 | etot = -48.496672592149 +466000 ekin = 8.74071951180125 | erot = 6.107452024617 | epot = -63.3448441360316 | etot = -48.4966725996134 +467000 ekin = 8.88640654813702 | erot = 6.32601497563827 | epot = -63.7090940524723 | etot = -48.496672528697 +468000 ekin = 9.0750516035454 | erot = 6.75512448038786 | epot = -64.326848641194 | etot = -48.4966725572607 +469000 ekin = 9.43618930725295 | erot = 6.98018590406613 | epot = -64.9130477256858 | etot = -48.4966725143667 +470000 ekin = 9.5389192890748 | erot = 7.05614003952522 | epot = -65.0917318419334 | etot = -48.4966725133334 +471000 ekin = 9.47129866737627 | erot = 7.09012582275068 | epot = -65.0580969994753 | etot = -48.4966725093484 +472000 ekin = 9.29219039280112 | erot = 7.08038845059064 | epot = -64.8692513473263 | etot = -48.4966725039346 +473000 ekin = 9.07859106335565 | erot = 7.03223766261859 | epot = -64.6075012242425 | etot = -48.4966724982683 +474000 ekin = 8.90859119064582 | erot = 6.95657374542113 | epot = -64.361837429149 | etot = -48.4966724930821 +475000 ekin = 8.85085237787058 | erot = 6.86788557827541 | epot = -64.2154104450232 | etot = -48.4966724888772 +476000 ekin = 8.95844704209607 | erot = 6.78173938268418 | epot = -64.2368589107825 | etot = -48.4966724860022 +477000 ekin = 9.26445642862314 | erot = 6.71235576615976 | epot = -64.4734846830834 | etot = -48.4966724883005 +478000 ekin = 9.75673758778867 | erot = 6.67310243746892 | epot = -64.9265125143914 | etot = -48.4966724891338 +479000 ekin = 10.4083719414133 | erot = 6.67104131549829 | epot = -65.5760857486891 | etot = -48.4966724917775 +480000 ekin = 11.1786387693468 | erot = 6.70609770624713 | epot = -66.3814089720745 | etot = -48.4966724964806 +481000 ekin = 11.9550179833301 | erot = 6.77573712918461 | epot = -67.2274276420803 | etot = -48.4966725295657 +482000 ekin = 12.1969877154023 | erot = 6.97182101607883 | epot = -67.6654811323096 | etot = -48.4966724008285 +483000 ekin = 12.8315687003902 | erot = 7.27453378457519 | epot = -68.6027750201801 | etot = -48.4966725352147 +484000 ekin = 13.1379089548489 | erot = 7.35121017880495 | epot = -68.9857915491995 | etot = -48.4966724155457 +485000 ekin = 13.1455744815352 | erot = 7.39132031002879 | epot = -69.0335672082532 | etot = -48.4966724166892 +486000 ekin = 12.8847677059838 | erot = 7.41820327748147 | epot = -68.7996433973739 | etot = -48.4966724139086 +487000 ekin = 12.3995023295598 | erot = 7.43730294196129 | epot = -68.3334776793774 | etot = -48.4966724078564 +488000 ekin = 11.7801246298141 | erot = 7.45872842904693 | epot = -67.7355254587262 | etot = -48.4966723998652 +489000 ekin = 11.1454971166853 | erot = 7.49387389619964 | epot = -67.136043404651 | etot = -48.4966723917661 +490000 ekin = 10.6174118656706 | erot = 7.55177149139563 | epot = -66.6658557428531 | etot = -48.4966723857869 +491000 ekin = 10.2893788237227 | erot = 7.63548116160718 | epot = -66.4215323695175 | etot = -48.4966723841876 +492000 ekin = 10.1956274375869 | erot = 7.73922358367483 | epot = -66.4315234095995 | etot = -48.4966723883378 +493000 ekin = 10.2924671649369 | erot = 7.84793186661483 | epot = -66.6370714290956 | etot = -48.4966723975439 +494000 ekin = 10.4668249564063 | erot = 7.94111684624392 | epot = -66.9046142110693 | etot = -48.4966724084191 +495000 ekin = 10.5791383442144 | erot = 8.00124026344057 | epot = -67.0770510235223 | etot = -48.4966724158674 +496000 ekin = 10.5277635544545 | erot = 8.0234243897172 | epot = -67.0478603600559 | etot = -48.4966724158843 +497000 ekin = 10.3008638582113 | erot = 8.02081822154823 | epot = -66.8183544879829 | etot = -48.4966724082233 +498000 ekin = 9.9830300829441 | erot = 8.02168645226284 | epot = -66.501388931739 | etot = -48.496672396532 +499000 ekin = 9.71342589197285 | erot = 8.05962720417813 | epot = -66.2697254820144 | etot = -48.4966723858634 +500000 ekin = 9.6235168911854 | erot = 8.16244515239849 | epot = -66.2826344235657 | etot = -48.4966723799818 +501000 ekin = 9.78787333398157 | erot = 8.3444730367172 | epot = -66.629018750896 | etot = -48.4966723801973 +502000 ekin = 10.2050108702155 | erot = 8.60370485257146 | epot = -67.3053881085791 | etot = -48.4966723857921 +503000 ekin = 10.8051989673788 | erot = 8.92246829120059 | epot = -68.2243396537846 | etot = -48.4966723952051 +504000 ekin = 11.4710453968967 | erot = 9.26984220618396 | epot = -69.2375600100513 | etot = -48.4966724069707 +505000 ekin = 12.0583532741101 | erot = 9.60506055558158 | epot = -70.160086249331 | etot = -48.4966724196392 +506000 ekin = 12.4169616297787 | erot = 9.88273601241314 | epot = -70.7963700728992 | etot = -48.4966724307074 +507000 ekin = 12.4225762031031 | erot = 10.0614429671167 | epot = -70.9806916064419 | etot = -48.496672436222 +508000 ekin = 12.0224546476675 | erot = 10.1150484289833 | epot = -70.6341755095221 | etot = -48.4966724328713 +509000 ekin = 11.2713256107343 | erot = 10.0417150354825 | epot = -69.8097130671352 | etot = -48.4966724209184 +510000 ekin = 10.3259224264145 | erot = 9.86440101432832 | epot = -68.6869958451572 | etot = -48.4966724044144 +511000 ekin = 9.39566767793053 | erot = 9.62224126641417 | epot = -67.5145813329279 | etot = -48.4966723885832 +512000 ekin = 8.67739606863164 | erot = 9.35823452028457 | epot = -66.5323029667235 | etot = -48.4966723778073 +513000 ekin = 8.30173505000993 | erot = 9.10874451689391 | epot = -65.9071519407483 | etot = -48.4966723738445 +514000 ekin = 8.31133758538756 | erot = 8.90213046051507 | epot = -65.710140421329 | etot = -48.4966723754264 +515000 ekin = 8.65105183696316 | erot = 8.7514282302608 | epot = -65.8991524513801 | etot = -48.4966723841561 +516000 ekin = 9.19545504792417 | erot = 8.65020590792967 | epot = -66.3423333510927 | etot = -48.4966723952388 +517000 ekin = 9.78948013470045 | erot = 8.58459334669478 | epot = -66.8707458885787 | etot = -48.4966724071835 +518000 ekin = 10.2719405201907 | erot = 8.53610767680698 | epot = -67.3047206151279 | etot = -48.4966724181302 +519000 ekin = 10.5035619038422 | erot = 8.48509741614985 | epot = -67.4853317483345 | etot = -48.4966724283424 +520000 ekin = 10.3837804903591 | erot = 8.41855293465755 | epot = -67.2990058537329 | etot = -48.4966724287163 +521000 ekin = 9.91971480302427 | erot = 8.33012920363259 | epot = -66.7465164259076 | etot = -48.4966724192507 +522000 ekin = 9.25580910193788 | erot = 8.22471517249033 | epot = -65.9771966777207 | etot = -48.4966724032925 +523000 ekin = 8.61677254360916 | erot = 8.11873116220433 | epot = -65.2321760932319 | etot = -48.4966723874184 +524000 ekin = 8.22312599613015 | erot = 8.03533827067386 | epot = -64.7551366426032 | etot = -48.4966723757992 +525000 ekin = 8.2309691908796 | erot = 7.99952905918643 | epot = -64.7271706203461 | etot = -48.49667237028 +526000 ekin = 8.70541343261598 | erot = 8.03327780743259 | epot = -65.2353636116279 | etot = -48.4966723715793 +527000 ekin = 9.61054447377517 | erot = 8.14859195684391 | epot = -66.2558088113309 | etot = -48.4966723807118 +528000 ekin = 10.8064190209308 | erot = 8.34203048718433 | epot = -67.6451219042434 | etot = -48.4966723961283 +529000 ekin = 12.0748947021392 | erot = 8.59301141009918 | epot = -69.1645785259815 | etot = -48.4966724137432 +530000 ekin = 13.1772899053561 | erot = 8.86731230216095 | epot = -70.5412746358192 | etot = -48.4966724283022 +531000 ekin = 13.9222479329561 | erot = 9.12596646781095 | epot = -71.5448868367725 | etot = -48.4966724360055 +532000 ekin = 14.2109040109712 | erot = 9.33621159867702 | epot = -72.0437880461094 | etot = -48.4966724364612 +533000 ekin = 14.0393496048364 | erot = 9.47948522986669 | epot = -72.0155072660307 | etot = -48.4966724313276 +534000 ekin = 13.4765937110865 | erot = 9.55437050378899 | epot = -71.5276366366405 | etot = -48.496672421765 +535000 ekin = 12.6476855098919 | erot = 9.57521298744177 | epot = -70.719570906192 | etot = -48.4966724088584 +536000 ekin = 11.7187499511448 | erot = 9.56662150363136 | epot = -69.7820438499262 | etot = -48.4966723951501 +537000 ekin = 10.8667161281277 | erot = 9.55558575468458 | epot = -68.9189742665298 | etot = -48.4966723837175 +538000 ekin = 10.2407642556974 | erot = 9.56460479423064 | epot = -68.302041426641 | etot = -48.496672376713 +539000 ekin = 9.93256310316437 | erot = 9.60813474995735 | epot = -68.0373702280363 | etot = -48.4966723749146 +540000 ekin = 9.9663505946704 | erot = 9.69366995189707 | epot = -68.1566929217508 | etot = -48.4966723751834 +541000 ekin = 10.3033434566754 | erot = 9.82452773464469 | epot = -68.6245435738886 | etot = -48.4966723825685 +542000 ekin = 10.8374546472347 | erot = 9.99210203741248 | epot = -69.3262290766553 | etot = -48.4966723920081 +543000 ekin = 11.4320363086548 | erot = 10.1839460987212 | epot = -70.1126548089748 | etot = -48.4966724015988 +544000 ekin = 11.9481549488554 | erot = 10.3868550358245 | epot = -70.8316823942835 | etot = -48.4966724096036 +545000 ekin = 12.2696023022718 | erot = 10.5892508892387 | epot = -71.3555256062342 | etot = -48.4966724147236 +546000 ekin = 12.321748370744 | erot = 10.7831241363479 | epot = -71.601544923376 | etot = -48.4966724162841 +547000 ekin = 12.0815090899527 | erot = 10.9652333443141 | epot = -71.5434148485646 | etot = -48.4966724142979 +548000 ekin = 11.5772594483929 | erot = 11.1370572249374 | epot = -71.2109890828874 | etot = -48.4966724095571 +549000 ekin = 10.8796146423249 | erot = 11.3027415301181 | epot = -70.6790285755882 | etot = -48.4966724031452 +550000 ekin = 10.0861650600294 | erot = 11.4673420616665 | epot = -70.0501795179829 | etot = -48.496672396287 +551000 ekin = 9.30420856247628 | erot = 11.6346062512735 | epot = -69.435487203823 | etot = -48.4966723900733 +552000 ekin = 8.63456852509588 | erot = 11.8051739021005 | epot = -68.9364148125888 | etot = -48.4966723853924 +553000 ekin = 8.15765857136581 | erot = 11.9755314527045 | epot = -68.6298624070135 | etot = -48.4966723829432 +554000 ekin = 7.92204387518784 | erot = 12.1379035109131 | epot = -68.5566197692493 | etot = -48.4966723831483 +555000 ekin = 7.93668594953939 | erot = 12.2813102395747 | epot = -68.7146685751332 | etot = -48.4966723860191 +556000 ekin = 8.16908147819853 | erot = 12.393779334281 | epot = -69.0595332034403 | etot = -48.4966723909608 +557000 ekin = 8.55144497214368 | erot = 12.465479172799 | epot = -69.5135965418038 | etot = -48.4966723968611 +558000 ekin = 8.99506879124846 | erot = 12.4919043884403 | epot = -69.9836455819986 | etot = -48.4966724023098 +559000 ekin = 9.40988612193979 | erot = 12.4759637500258 | epot = -70.3825222781016 | etot = -48.496672406136 +560000 ekin = 9.72239125491496 | erot = 12.4279361391034 | epot = -70.6469998020326 | etot = -48.4966724080143 +561000 ekin = 9.88412985938752 | erot = 12.3629252843669 | epot = -70.7437275521904 | etot = -48.4966724084359 +562000 ekin = 9.87014392595536 | erot = 12.2969140239725 | epot = -70.6637303578499 | etot = -48.496672407922 +563000 ekin = 9.67269052989872 | erot = 12.2435461742526 | epot = -70.4129091125218 | etot = -48.4966724083705 +564000 ekin = 9.29561869669046 | erot = 12.2123745870917 | epot = -70.0046656893348 | etot = -48.4966724055526 +565000 ekin = 8.77967610202421 | erot = 12.2075615849193 | epot = -69.4839100880982 | etot = -48.4966724011548 +566000 ekin = 8.19459477314837 | erot = 12.2284388471803 | epot = -68.9197060163001 | etot = -48.4966723959714 +567000 ekin = 7.62573923577576 | erot = 12.2693533996224 | epot = -68.391765026759 | etot = -48.4966723913608 +568000 ekin = 7.15404054173824 | erot = 12.3199400383766 | epot = -67.9706529685886 | etot = -48.4966723884738 +569000 ekin = 6.83717313904365 | erot = 12.3666389683575 | epot = -67.7004844951495 | etot = -48.4966723877484 +570000 ekin = 6.69956781443878 | erot = 12.3955125883792 | epot = -67.5917527916869 | etot = -48.4966723888689 +571000 ekin = 6.73320809574575 | erot = 12.3955019363285 | epot = -67.6253824231304 | etot = -48.4966723910561 +572000 ekin = 6.90669043361352 | erot = 12.360901189443 | epot = -67.7642640151546 | etot = -48.496672392098 +573000 ekin = 7.18429647793752 | erot = 12.295129955523 | epot = -67.9760988286113 | etot = -48.4966723951508 +574000 ekin = 7.52006639731463 | erot = 12.2050646486354 | epot = -68.2218034426913 | etot = -48.4966723967412 +575000 ekin = 7.87441000611595 | erot = 12.0985403159086 | epot = -68.4696227186239 | etot = -48.4966723965993 +576000 ekin = 8.23152231474211 | erot = 11.9863053711619 | epot = -68.7145000810317 | etot = -48.4966723951277 +577000 ekin = 8.59621090775485 | erot = 11.88029454746 | epot = -68.9731778482791 | etot = -48.4966723930643 +578000 ekin = 8.98550446109966 | erot = 11.7917589254419 | epot = -69.273935777607 | etot = -48.4966723910654 +579000 ekin = 9.42040764629998 | erot = 11.7296557361017 | epot = -69.6467357719303 | etot = -48.4966723895287 +580000 ekin = 9.92026928438504 | erot = 11.6994636247959 | epot = -70.1164052981462 | etot = -48.4966723889653 +581000 ekin = 10.481235625959 | erot = 11.7036776252937 | epot = -70.6815856416595 | etot = -48.4966723904068 +582000 ekin = 11.0803741506679 | erot = 11.7381628956894 | epot = -71.315209439996 | etot = -48.4966723936387 +583000 ekin = 11.6832905433026 | erot = 11.7898051581773 | epot = -71.969768100988 | etot = -48.496672399508 +584000 ekin = 12.2265963017921 | erot = 11.8360805991725 | epot = -72.5593493093226 | etot = -48.4966724083579 +585000 ekin = 12.6146924454376 | erot = 11.8453302035058 | epot = -72.956695067911 | etot = -48.4966724189676 +586000 ekin = 12.7381776543518 | erot = 11.7813880279948 | epot = -73.016238110557 | etot = -48.4966724282105 +587000 ekin = 12.5064805858927 | erot = 11.6131474319877 | epot = -72.6163004503534 | etot = -48.4966724324729 +588000 ekin = 11.8864734315384 | erot = 11.3251009524907 | epot = -71.708246812138 | etot = -48.4966724281089 +589000 ekin = 10.9473869135698 | erot = 10.9235098586354 | epot = -70.3675691877464 | etot = -48.4966724155412 +590000 ekin = 9.86035696870277 | erot = 10.4344934448947 | epot = -68.7915228116269 | etot = -48.4966723980295 +591000 ekin = 8.856315097301 | erot = 9.8962156264538 | epot = -67.24920310466 | etot = -48.4966723809053 +592000 ekin = 8.15513077394364 | erot = 9.34935781082713 | epot = -66.0011609546423 | etot = -48.4966723698715 +593000 ekin = 7.88860666870599 | erot = 8.82965609771594 | epot = -65.2149351345128 | etot = -48.4966723680909 +594000 ekin = 8.05760926843084 | erot = 8.36349649514688 | epot = -64.917778137945 | etot = -48.4966723743673 +595000 ekin = 8.55177999823075 | erot = 7.96715997621382 | epot = -65.0156123581699 | etot = -48.4966723837253 +596000 ekin = 9.20240795646494 | erot = 7.64971555618372 | epot = -65.3487959078275 | etot = -48.4966723951788 +597000 ekin = 9.82563991116664 | erot = 7.41365255171618 | epot = -65.7359648662224 | etot = -48.4966724033396 +598000 ekin = 10.2831958981112 | erot = 7.25474571550897 | epot = -66.0346140226854 | etot = -48.4966724090653 +599000 ekin = 10.4823548481571 | erot = 7.16384844598274 | epot = -66.1428757063982 | etot = -48.4966724122583 +600000 ekin = 10.377655957699 | erot = 7.12899314635559 | epot = -66.0033215164734 | etot = -48.4966724124188 +601000 ekin = 9.97447570388701 | erot = 7.1388129593999 | epot = -65.6099610722624 | etot = -48.4966724089755 +602000 ekin = 9.33239148581919 | erot = 7.18604650076208 | epot = -65.0151103884962 | etot = -48.4966724019149 +603000 ekin = 8.56059728304323 | erot = 7.26939823175125 | epot = -64.3266679072083 | etot = -48.4966723924139 +604000 ekin = 7.7984442591758 | erot = 7.39226229321183 | epot = -63.6873789354487 | etot = -48.4966723830611 +605000 ekin = 7.18334355707592 | erot = 7.55875733480148 | epot = -63.2387732678989 | etot = -48.4966723760215 +606000 ekin = 6.82339792281676 | erot = 7.77079572204939 | epot = -63.0908660164771 | etot = -48.4966723716109 +607000 ekin = 6.78106761298459 | erot = 8.02640715106275 | epot = -63.3041471355128 | etot = -48.4966723714655 +608000 ekin = 7.06650520946426 | erot = 8.31925929524446 | epot = -63.8824368788658 | etot = -48.4966723741571 +609000 ekin = 7.64869014780975 | erot = 8.64063737883881 | epot = -64.7859999056167 | etot = -48.4966723789681 +610000 ekin = 8.45880674200776 | erot = 8.97898134769688 | epot = -65.9344604774328 | etot = -48.4966723877281 +611000 ekin = 9.4001263207956 | erot = 9.32028280864193 | epot = -67.2170815245993 | etot = -48.4966723951617 +612000 ekin = 10.3724864441584 | erot = 9.65110388613771 | epot = -68.5202627333548 | etot = -48.4966724030588 +613000 ekin = 11.273882244626 | erot = 9.9556440821821 | epot = -69.72619873741 | etot = -48.4966724106019 +614000 ekin = 12.0134738011408 | erot = 10.2166935701722 | epot = -70.7268397870958 | etot = -48.4966724157829 +615000 ekin = 12.5325228236381 | erot = 10.4217069668423 | epot = -71.450902207423 | etot = -48.4966724169425 +616000 ekin = 12.8258294711986 | erot = 10.566474545366 | epot = -71.8889764297518 | etot = -48.4966724131872 +617000 ekin = 12.9484167495066 | erot = 10.6576196901733 | epot = -72.1027088454161 | etot = -48.4966724057361 +618000 ekin = 12.998475466013 | erot = 10.7112673342273 | epot = -72.2064151975271 | etot = -48.4966723972868 +619000 ekin = 13.0833633892071 | erot = 10.7483523556986 | epot = -72.3283881359039 | etot = -48.4966723909983 +620000 ekin = 13.2805224346224 | erot = 10.7880868966453 | epot = -72.5652817201107 | etot = -48.496672388843 +621000 ekin = 13.6153158270094 | erot = 10.8424788949038 | epot = -72.9544671127491 | etot = -48.4966723908359 +622000 ekin = 14.0617052044724 | erot = 10.9128304448974 | epot = -73.4712080455024 | etot = -48.4966723961327 +623000 ekin = 14.5562524522845 | erot = 10.9888554747774 | epot = -74.0417803304225 | etot = -48.4966724033606 +624000 ekin = 15.0184966479576 | erot = 11.0501520933367 | epot = -74.5653211518535 | etot = -48.4966724105592 +625000 ekin = 15.3740067441191 | erot = 11.0719318061176 | epot = -74.9426109653785 | etot = -48.4966724151418 +626000 ekin = 15.5799785500671 | erot = 11.0340258807545 | epot = -75.1106768463317 | etot = -48.4966724155101 +627000 ekin = 15.6387406868734 | erot = 10.9274345484273 | epot = -75.0628476476668 | etot = -48.4966724123662 +628000 ekin = 15.5850466430457 | erot = 10.7544368612362 | epot = -74.8361559131403 | etot = -48.4966724088584 +629000 ekin = 15.4527585941032 | erot = 10.5222074068767 | epot = -74.4716384084828 | etot = -48.4966724075029 +630000 ekin = 15.248764071319 | erot = 10.236990405301 | epot = -73.9824268849356 | etot = -48.4966724083155 +631000 ekin = 14.95463085986 | erot = 9.90350592616926 | epot = -73.3548091955386 | etot = -48.4966724095093 +632000 ekin = 14.54712971678 | erot = 9.5277824876148 | epot = -72.571584613696 | etot = -48.4966724093012 +633000 ekin = 14.0259983537383 | erot = 9.11935081551797 | epot = -71.6420215737048 | etot = -48.4966724044485 +634000 ekin = 13.434893448823 | erot = 8.69195919089113 | epot = -70.6235250390489 | etot = -48.4966723993348 +635000 ekin = 12.824895827622 | erot = 8.26734491149425 | epot = -69.588913133081 | etot = -48.4966723939648 +636000 ekin = 12.2634798858286 | erot = 7.86620866048542 | epot = -68.6263609335687 | etot = -48.4966723872547 +637000 ekin = 11.837830509145 | erot = 7.50870022731589 | epot = -67.8432031168793 | etot = -48.4966723804184 +638000 ekin = 11.6379266194863 | erot = 7.21309192661843 | epot = -67.3476909220041 | etot = -48.4966723758993 +639000 ekin = 11.7309756691688 | erot = 6.99358509588195 | epot = -67.2212331386168 | etot = -48.496672373566 +640000 ekin = 12.1483860992341 | erot = 6.85513197122735 | epot = -67.5001904464754 | etot = -48.4966723760139 +641000 ekin = 12.8580389630413 | erot = 6.79197676459362 | epot = -68.1466881104838 | etot = -48.4966723828488 +642000 ekin = 13.7676241865003 | erot = 6.78663459550888 | epot = -69.0509311759616 | etot = -48.4966723939524 +643000 ekin = 14.7311148046696 | erot = 6.81269225386592 | epot = -70.0404794653553 | etot = -48.4966724068198 +644000 ekin = 15.5770857379772 | erot = 6.83998967566151 | epot = -70.9137478319373 | etot = -48.4966724182986 +645000 ekin = 16.1508405485681 | erot = 6.84150218313639 | epot = -71.4890151571444 | etot = -48.4966724254399 +646000 ekin = 16.3517339377883 | erot = 6.79972807951154 | epot = -71.648134444135 | etot = -48.4966724268351 +647000 ekin = 16.1521813975647 | erot = 6.71011075276661 | epot = -71.3589645731898 | etot = -48.4966724228584 +648000 ekin = 15.5941452915208 | erot = 6.58036041653718 | epot = -70.6711781232478 | etot = -48.4966724151898 +649000 ekin = 14.7689091851051 | erot = 6.42695236576629 | epot = -69.6925339568818 | etot = -48.4966724060104 +650000 ekin = 13.7897851522141 | erot = 6.27009414211622 | epot = -68.5565516915737 | etot = -48.4966723972434 +651000 ekin = 12.7827854664051 | erot = 6.12965793188258 | epot = -67.4091157839821 | etot = -48.4966723856945 +652000 ekin = 11.8480628892581 | erot = 6.02011822013316 | epot = -66.3648534922347 | etot = -48.4966723828435 +653000 ekin = 11.0202985972855 | erot = 5.94865375231979 | epot = -65.4656247316048 | etot = -48.4966723819995 +654000 ekin = 10.3091031180511 | erot = 5.91728137273322 | epot = -64.7230568732843 | etot = -48.4966723825 +655000 ekin = 9.70839056866602 | erot = 5.92392072357778 | epot = -64.1289836757749 | etot = -48.4966723835311 +656000 ekin = 9.20726106552158 | erot = 5.96375787161147 | epot = -63.6676913214733 | etot = -48.4966723843402 +657000 ekin = 8.80019228939797 | erot = 6.03073521946339 | epot = -63.3275998932172 | etot = -48.4966723843559 +658000 ekin = 8.49429330450483 | erot = 6.1190138686194 | epot = -63.1099795564599 | etot = -48.4966723833357 +659000 ekin = 8.31163970856305 | erot = 6.22415392600457 | epot = -63.0324660160693 | etot = -48.4966723815017 +660000 ekin = 8.28571687286792 | erot = 6.3435948195595 | epot = -63.1259840718644 | etot = -48.496672379437 +661000 ekin = 8.45063623899349 | erot = 6.47625697361695 | epot = -63.4235655911201 | etot = -48.4966723785096 +662000 ekin = 8.82527447353651 | erot = 6.62126989868729 | epot = -63.94321675186 | etot = -48.4966723796362 +663000 ekin = 9.37687400900737 | erot = 6.77176565509087 | epot = -64.6453120555835 | etot = -48.4966723914853 +664000 ekin = 10.0161883294264 | erot = 6.91673471720662 | epot = -65.4295954443851 | etot = -48.496672397752 +665000 ekin = 10.6568075638947 | erot = 7.05202630081342 | epot = -66.2055062689187 | etot = -48.4966724042105 +666000 ekin = 11.2095129988519 | erot = 7.17560031622941 | epot = -66.8817857236931 | etot = -48.4966724086119 +667000 ekin = 11.6073208198796 | erot = 7.28956566888112 | epot = -67.3935588982907 | etot = -48.4966724095301 +668000 ekin = 11.8262434817302 | erot = 7.40047545940011 | epot = -67.7233913480593 | etot = -48.496672406929 +669000 ekin = 11.8877773970608 | erot = 7.51673035653278 | epot = -67.9011801559119 | etot = -48.4966724023183 +670000 ekin = 11.8402449204143 | erot = 7.64485197464031 | epot = -67.9817692944891 | etot = -48.4966723994345 +671000 ekin = 11.7215972605913 | erot = 7.78648852074884 | epot = -68.0047581789147 | etot = -48.4966723975746 +672000 ekin = 11.5567362165189 | erot = 7.94128453333614 | epot = -67.9946931463828 | etot = -48.4966723965278 +673000 ekin = 11.3570416452435 | erot = 8.10916533384796 | epot = -67.962879375194 | etot = -48.4966723961026 +674000 ekin = 11.1259919200534 | erot = 8.29215560391109 | epot = -67.9148199183824 | etot = -48.4966723944179 +675000 ekin = 10.8743945879396 | erot = 8.49470509392965 | epot = -67.8657720757233 | etot = -48.496672393854 +676000 ekin = 10.6087709728526 | erot = 8.72185603052384 | epot = -67.8272993961854 | etot = -48.4966723928089 +677000 ekin = 10.3411925527036 | erot = 8.97814779627434 | epot = -67.8160127408758 | etot = -48.4966723918979 +678000 ekin = 10.086083558261 | erot = 9.2651688180331 | epot = -67.8479247679199 | etot = -48.4966723916259 +679000 ekin = 9.85460690268808 | erot = 9.57959119578934 | epot = -67.9308704906975 | etot = -48.4966723922201 +680000 ekin = 9.65193484612734 | erot = 9.91222749425356 | epot = -68.0608347339777 | etot = -48.4966723935968 +681000 ekin = 9.47778674052705 | erot = 10.2481668373654 | epot = -68.2226259733431 | etot = -48.4966723954506 +682000 ekin = 9.32915693407332 | erot = 10.5680491154085 | epot = -68.3938784468612 | etot = -48.4966723973794 +683000 ekin = 9.20359209996506 | erot = 10.8502901106042 | epot = -68.5505546096265 | etot = -48.4966723990572 +684000 ekin = 9.10057910431442 | erot = 11.0738485405146 | epot = -68.6711000474925 | etot = -48.4966724026635 +685000 ekin = 9.00949165145505 | erot = 11.2173796934396 | epot = -68.7235437496383 | etot = -48.4966724047436 +686000 ekin = 8.91345829622965 | erot = 11.2659265086073 | epot = -68.6760572115373 | etot = -48.4966724067003 +687000 ekin = 8.79289020082353 | erot = 11.214641842958 | epot = -68.504204452004 | etot = -48.4966724082225 +688000 ekin = 8.6269958520518 | erot = 11.068753511123 | epot = -68.1924217716564 | etot = -48.4966724084816 +689000 ekin = 8.40629613755178 | erot = 10.8436392121208 | epot = -67.7466077560442 | etot = -48.4966724063716 +690000 ekin = 8.14912332622908 | erot = 10.5636669227552 | epot = -67.2094626501689 | etot = -48.4966724011846 +691000 ekin = 7.9124665079121 | erot = 10.2598630018305 | epot = -66.6690019031216 | etot = -48.496672393379 +692000 ekin = 7.78649732433392 | erot = 9.9663674739445 | epot = -66.2495371832041 | etot = -48.4966723849257 +693000 ekin = 7.86849983070142 | erot = 9.71571779720549 | epot = -66.0808900067404 | etot = -48.4966723788335 +694000 ekin = 8.22337408862048 | erot = 9.53345750684774 | epot = -66.2535039733568 | etot = -48.4966723778886 +695000 ekin = 8.84810602229034 | erot = 9.43320257925922 | epot = -66.7779809848027 | etot = -48.4966723832531 +696000 ekin = 9.65887172689219 | erot = 9.41372191367251 | epot = -67.5692660343492 | etot = -48.4966723937845 +697000 ekin = 10.5087480404009 | erot = 9.45932512209752 | epot = -68.4647455690601 | etot = -48.4966724065617 +698000 ekin = 11.2285190602726 | erot = 9.5438048007253 | epot = -69.2689962790206 | etot = -48.4966724180227 +699000 ekin = 11.6741833078953 | erot = 9.63725123843725 | epot = -69.808106971432 | etot = -48.4966724250994 +700000 ekin = 11.7654350682691 | erot = 9.71395728257181 | epot = -69.9760647768934 | etot = -48.4966724260525 +701000 ekin = 11.5047049794079 | erot = 9.75894077488325 | epot = -69.7603181752266 | etot = -48.4966724209354 +702000 ekin = 10.9724403692017 | erot = 9.77075075363618 | epot = -69.2398635344041 | etot = -48.4966724115662 +703000 ekin = 10.3024076279287 | erot = 9.75981202327702 | epot = -68.558892051938 | etot = -48.4966724007323 +704000 ekin = 9.64337665021832 | erot = 9.74344885657128 | epot = -67.883497898486 | etot = -48.4966723916964 +705000 ekin = 9.1179525518903 | erot = 9.73742730798015 | epot = -67.3520522450809 | etot = -48.4966723852105 +706000 ekin = 8.8126363956072 | erot = 9.75421899341161 | epot = -67.063527770709 | etot = -48.4966723816902 +707000 ekin = 8.77338019585092 | erot = 9.80175401548544 | epot = -67.0718065920222 | etot = -48.4966723806858 +708000 ekin = 9.01138622824448 | erot = 9.88360177657119 | epot = -67.3916603862582 | etot = -48.4966723814425 +709000 ekin = 9.50747988008547 | erot = 9.99905418993988 | epot = -68.0032064559779 | etot = -48.4966723859526 +710000 ekin = 10.2098084032625 | erot = 10.1416258356114 | epot = -68.8481066295808 | etot = -48.4966723907069 +711000 ekin = 11.0523389499236 | erot = 10.2998854255891 | epot = -69.8488967723657 | etot = -48.4966723968529 +712000 ekin = 11.9521069746156 | erot = 10.4562138303948 | epot = -70.9049932100343 | etot = -48.4966724050239 +713000 ekin = 12.8150465431179 | erot = 10.5882970351902 | epot = -71.9000159909055 | etot = -48.4966724125975 +714000 ekin = 13.5573027723637 | erot = 10.6741841238219 | epot = -72.72815931429 | etot = -48.4966724181044 +715000 ekin = 14.1179857007345 | erot = 10.6957124385956 | epot = -73.3103705602691 | etot = -48.496672420939 +716000 ekin = 14.4699787524279 | erot = 10.6432681547871 | epot = -73.6099193272276 | etot = -48.4966724200126 +717000 ekin = 14.6304817620082 | erot = 10.5193699651724 | epot = -73.6465241431589 | etot = -48.4966724159783 +718000 ekin = 14.6433398085898 | erot = 10.3369378980817 | epot = -73.4769501191217 | etot = -48.4966724124502 +719000 ekin = 14.5613025266538 | erot = 10.116304495103 | epot = -73.1742794287171 | etot = -48.4966724069602 +720000 ekin = 14.4440802771762 | erot = 9.88263320853942 | epot = -72.8233858887771 | etot = -48.4966724030615 +721000 ekin = 14.32669248658 | erot = 9.66028301118916 | epot = -72.4836478994602 | etot = -48.496672401691 +722000 ekin = 14.208213950476 | erot = 9.46998100555901 | epot = -72.1748673588971 | etot = -48.4966724028621 +723000 ekin = 14.0535356867324 | erot = 9.32739231072085 | epot = -71.8776004030704 | etot = -48.4966724056172 +724000 ekin = 13.8083025959258 | erot = 9.24288552357026 | epot = -71.547860527913 | etot = -48.496672408417 +725000 ekin = 13.4217406291513 | erot = 9.2221793968949 | epot = -71.1405924357641 | etot = -48.4966724097179 +726000 ekin = 12.8688682445621 | erot = 9.26761054125373 | epot = -70.633151194327 | etot = -48.4966724085112 +727000 ekin = 12.164418505818 | erot = 9.3797232402829 | epot = -70.0408141507457 | etot = -48.4966724046448 +728000 ekin = 11.3639426094184 | erot = 9.55857934570968 | epot = -69.4191943540654 | etot = -48.4966723989373 +729000 ekin = 10.5512882155533 | erot = 9.80396099269058 | epot = -68.8519216012415 | etot = -48.4966723929976 +730000 ekin = 9.81740771755529 | erot = 10.1147074882675 | epot = -68.4287875941947 | etot = -48.496672388372 +731000 ekin = 9.23253818700049 | erot = 10.4853428846381 | epot = -68.2145534589486 | etot = -48.4966723873101 +732000 ekin = 8.8254456341921 | erot = 10.9030046167224 | epot = -68.2251226406126 | etot = -48.4966723896981 +733000 ekin = 8.58076650729897 | erot = 11.3480140239877 | epot = -68.4254529261021 | etot = -48.4966723948154 +734000 ekin = 8.44819070650859 | erot = 11.7953928346149 | epot = -68.7402559421549 | etot = -48.4966724010314 +735000 ekin = 8.36308582604301 | erot = 12.2184265334565 | epot = -69.0781847658203 | etot = -48.4966724063208 +736000 ekin = 8.27166179448656 | erot = 12.5931737861028 | epot = -69.3615079895678 | etot = -48.4966724089784 +737000 ekin = 8.15174465790076 | erot = 12.9021375875578 | epot = -69.550554653838 | etot = -48.4966724083795 +738000 ekin = 8.02032384079713 | erot = 13.1353976437632 | epot = -69.6523938899103 | etot = -48.49667240535 +739000 ekin = 7.92361863209752 | erot = 13.288887170794 | epot = -69.7091782046011 | etot = -48.4966724017096 +740000 ekin = 7.91483089146068 | erot = 13.361596296788 | epot = -69.7730995872988 | etot = -48.4966723990502 +741000 ekin = 8.03302590103882 | erot = 13.3544079573073 | epot = -69.8841062561639 | etot = -48.4966723978177 +742000 ekin = 8.29475492789436 | erot = 13.2712680544399 | epot = -70.062695379792 | etot = -48.4966723974577 +743000 ekin = 8.69783680686827 | erot = 13.1210830214386 | epot = -70.3155922259141 | etot = -48.4966723976072 +744000 ekin = 9.22494090059484 | erot = 12.9171251058096 | epot = -70.638738405208 | etot = -48.4966723988036 +745000 ekin = 9.8390865268868 | erot = 12.6729415302935 | epot = -71.008700459201 | etot = -48.4966724020207 +746000 ekin = 10.476767189942 | erot = 12.3966932528263 | epot = -71.3701328506785 | etot = -48.4966724079101 +747000 ekin = 11.0446377699999 | erot = 12.0869928943206 | epot = -71.6283030802541 | etot = -48.4966724159336 +748000 ekin = 11.4295453908524 | erot = 11.7327222580755 | epot = -71.6589400731708 | etot = -48.4966724242429 +749000 ekin = 11.5234364162178 | erot = 11.3174485899859 | epot = -71.3375574361957 | etot = -48.4966724299919 +750000 ekin = 11.259079853854 | erot = 10.8275036111879 | epot = -70.5832558907475 | etot = -48.4966724257056 +751000 ekin = 10.6566760361374 | erot = 10.2652340950593 | epot = -69.418582551581 | etot = -48.4966724203843 +752000 ekin = 9.81046694498496 | erot = 9.64438866543102 | epot = -67.9515280182634 | etot = -48.4966724078474 +753000 ekin = 8.8913456194876 | erot = 8.9921423550876 | epot = -66.3801603662739 | etot = -48.4966723916987 +754000 ekin = 8.11027945078717 | erot = 8.34642943219491 | epot = -64.9533812593719 | etot = -48.4966723763898 +755000 ekin = 7.64805178044942 | erot = 7.74709579294779 | epot = -63.8918199450905 | etot = -48.4966723716933 +756000 ekin = 7.56652741907262 | erot = 7.21880217843953 | epot = -63.2820019730441 | etot = -48.496672375532 +757000 ekin = 7.8021347348581 | erot = 6.76780334663582 | epot = -63.0666104660453 | etot = -48.4966723845514 +758000 ekin = 8.22136828673647 | erot = 6.38824654025972 | epot = -63.1062872203262 | etot = -48.49667239333 +759000 ekin = 8.6871506084408 | erot = 6.07044846904346 | epot = -63.2542714773 | etot = -48.4966723998157 +760000 ekin = 9.09933114469116 | erot = 5.80281618242289 | epot = -63.3988197302598 | etot = -48.4966724031458 +761000 ekin = 9.39129570541632 | erot = 5.57472170095315 | epot = -63.4626898089459 | etot = -48.4966724025765 +762000 ekin = 9.56563723640989 | erot = 5.38011940090967 | epot = -63.4424290363216 | etot = -48.496672399002 +763000 ekin = 9.67336099026896 | erot = 5.21718626718154 | epot = -63.3872196515552 | etot = -48.4966723941047 +764000 ekin = 9.78632769660059 | erot = 5.0859958821846 | epot = -63.3689959684166 | etot = -48.4966723896314 +765000 ekin = 9.96960969337793 | erot = 4.98563698857814 | epot = -63.4519190694749 | etot = -48.4966723875188 +766000 ekin = 10.225480068829 | erot = 4.91845355429151 | epot = -63.6406060069211 | etot = -48.4966723838005 +767000 ekin = 10.5921756590156 | erot = 4.88036713465681 | epot = -63.9692151912139 | etot = -48.4966723975415 +768000 ekin = 11.0286182842439 | erot = 4.84228216973156 | epot = -64.3675728421619 | etot = -48.4966723881864 +769000 ekin = 11.5060819040386 | erot = 4.81203544055977 | epot = -64.8147897345836 | etot = -48.4966723899852 +770000 ekin = 11.9954127335722 | erot = 4.78570420795079 | epot = -65.2777893330256 | etot = -48.4966723915025 +771000 ekin = 12.4710057577347 | erot = 4.76119431146144 | epot = -65.7288724618441 | etot = -48.496672392648 +772000 ekin = 12.9091287691281 | erot = 4.73689896144192 | epot = -66.1427001247808 | etot = -48.4966723942108 +773000 ekin = 13.2804102669379 | erot = 4.71070995674932 | epot = -66.4877926201609 | etot = -48.4966723964737 +774000 ekin = 13.5460331298012 | erot = 4.67959233345448 | epot = -66.722297859922 | etot = -48.4966723966663 +775000 ekin = 13.6741516116327 | erot = 4.63765248596424 | epot = -66.8084764974988 | etot = -48.4966723999019 +776000 ekin = 13.628690422074 | erot = 4.58103406304242 | epot = -66.7063968765447 | etot = -48.4966723914283 +777000 ekin = 13.4182048007198 | erot = 4.51743020949247 | epot = -66.4323074039082 | etot = -48.4966723936959 +778000 ekin = 13.0220035127683 | erot = 4.4494854147762 | epot = -65.9681613217113 | etot = -48.4966723941668 +779000 ekin = 12.4217380619164 | erot = 4.38036222327252 | epot = -65.2987726782465 | etot = -48.4966723930575 +780000 ekin = 11.6137715316259 | erot = 4.31519453332131 | epot = -64.4256384567752 | etot = -48.496672391828 +781000 ekin = 10.6252323249768 | erot = 4.25886110653795 | epot = -63.3807658174541 | etot = -48.4966723859394 +782000 ekin = 9.53385909883344 | erot = 4.2224816580653 | epot = -62.2530131360879 | etot = -48.4966723791891 +783000 ekin = 8.43150181510525 | erot = 4.21812348336708 | epot = -61.1462976708854 | etot = -48.4966723724131 +784000 ekin = 7.41120665840492 | erot = 4.2575375549945 | epot = -60.1654165798559 | etot = -48.4966723664564 +785000 ekin = 6.55493198928447 | erot = 4.35109016923504 | epot = -59.4026945205759 | etot = -48.4966723620564 +786000 ekin = 5.92286857657126 | erot = 4.50684669652378 | epot = -58.9263876327923 | etot = -48.4966723596973 +787000 ekin = 5.54648098967233 | erot = 4.7299135165133 | epot = -58.7730668656963 | etot = -48.4966723595107 +788000 ekin = 5.4268400436267 | erot = 5.02210237716071 | epot = -58.9456147820038 | etot = -48.4966723612164 +789000 ekin = 5.53848888146267 | erot = 5.38186888561947 | epot = -59.417030131408 | etot = -48.4966723643259 +790000 ekin = 5.83681660420195 | erot = 5.80448189906697 | epot = -60.1379708715072 | etot = -48.4966723682383 +791000 ekin = 6.26691431657487 | erot = 6.28226218223002 | epot = -61.0458488712309 | etot = -48.496672372426 +792000 ekin = 6.77233331503648 | erot = 6.80466729721686 | epot = -62.0736729886752 | etot = -48.4966723764219 +793000 ekin = 7.30112337038902 | erot = 7.35853037535933 | epot = -63.1563261258569 | etot = -48.4966723801085 +794000 ekin = 7.80874278960135 | erot = 7.92855734513757 | epot = -64.23397251805 | etot = -48.4966723833111 +795000 ekin = 8.166149843305 | erot = 8.55276407547022 | epot = -65.2155862981077 | etot = -48.4966723793324 +796000 ekin = 8.42449679165107 | erot = 9.23234180670203 | epot = -66.1535110090537 | etot = -48.4966724107006 +797000 ekin = 8.67431436577461 | erot = 9.74356995272924 | epot = -66.9145567255226 | etot = -48.4966724070187 +798000 ekin = 8.82807715634734 | erot = 10.1953217653807 | epot = -67.5200713293466 | etot = -48.4966724076186 +799000 ekin = 8.89463201681582 | erot = 10.5732151309609 | epot = -67.9645195546288 | etot = -48.496672406852 +800000 ekin = 8.89722969177869 | erot = 10.8667677315072 | epot = -68.2606698284465 | etot = -48.4966724051606 +801000 ekin = 8.87138017726285 | erot = 11.0709907383165 | epot = -68.4390433178315 | etot = -48.4966724022522 +802000 ekin = 8.86275607652829 | erot = 11.1875475892946 | epot = -68.5469760646282 | etot = -48.4966723988054 +803000 ekin = 8.9176116746532 | erot = 11.2243264570991 | epot = -68.6386105277505 | etot = -48.4966723959982 +804000 ekin = 9.06730079030281 | erot = 11.193261387315 | epot = -68.7572345726583 | etot = -48.4966723950405 +805000 ekin = 9.31347449932248 | erot = 11.1073163209106 | epot = -68.9174632168106 | etot = -48.4966723965776 +806000 ekin = 9.62719847633812 | erot = 10.9794864719304 | epot = -69.1033573472845 | etot = -48.496672399016 +807000 ekin = 9.96288601612691 | erot = 10.8230663453846 | epot = -69.2826247649949 | etot = -48.4966724034834 +808000 ekin = 10.2497439829731 | erot = 10.6432283956226 | epot = -69.3896447861036 | etot = -48.4966724075079 +809000 ekin = 10.4243193598606 | erot = 10.4427750449352 | epot = -69.3637668147487 | etot = -48.4966724099529 +810000 ekin = 10.4450308647548 | erot = 10.2230440397179 | epot = -69.1647473158114 | etot = -48.4966724113388 +811000 ekin = 10.2721813465492 | erot = 9.97917260809284 | epot = -68.7480263639892 | etot = -48.4966724093471 +812000 ekin = 9.92407619954989 | erot = 9.71416142509092 | epot = -68.1349100296174 | etot = -48.4966724049766 +813000 ekin = 9.46374629336789 | erot = 9.43470533281904 | epot = -67.395124024886 | etot = -48.496672398699 +814000 ekin = 8.98180729338922 | erot = 9.1490260761511 | epot = -66.6275057610053 | etot = -48.4966723914649 +815000 ekin = 8.58163269988549 | erot = 8.8668326191454 | epot = -65.9451377035029 | etot = -48.496672384472 +816000 ekin = 8.36010805287333 | erot = 8.59902958866148 | epot = -65.455810020633 | etot = -48.4966723790982 +817000 ekin = 8.3873440486996 | erot = 8.35708532025249 | epot = -65.2411017456872 | etot = -48.4966723767351 +818000 ekin = 8.68842134848364 | erot = 8.1517568394535 | epot = -65.3368505655993 | etot = -48.4966723776622 +819000 ekin = 9.23925212236388 | erot = 7.99221894929125 | epot = -65.7281434529098 | etot = -48.4966723812547 +820000 ekin = 9.8550592159835 | erot = 7.98557734062691 | epot = -66.3373089296726 | etot = -48.4966723730622 +821000 ekin = 10.558118791073 | erot = 8.08897892641499 | epot = -67.1437700948609 | etot = -48.4966723773729 +822000 ekin = 11.4203555752861 | erot = 8.0982092207411 | epot = -68.0152371771624 | etot = -48.4966723811352 +823000 ekin = 12.244965785656 | erot = 8.16990204354267 | epot = -68.9115402129071 | etot = -48.4966723837084 +824000 ekin = 12.988754108158 | erot = 8.30328899984907 | epot = -69.7887154934266 | etot = -48.4966723854196 +825000 ekin = 13.6250379000391 | erot = 8.49403789232663 | epot = -70.6157481794701 | etot = -48.4966723871044 +826000 ekin = 14.1275801417042 | erot = 8.7318216172602 | epot = -71.3560741514511 | etot = -48.4966723924867 +827000 ekin = 14.4569396392558 | erot = 8.99861686792267 | epot = -71.9522289032949 | etot = -48.4966723961164 +828000 ekin = 14.5801783883225 | erot = 9.2725614536099 | epot = -72.3494122418378 | etot = -48.4966723999054 +829000 ekin = 14.4667887755571 | erot = 9.52899253502381 | epot = -72.4924537132267 | etot = -48.4966724026458 +830000 ekin = 14.1008667947 | erot = 9.74540563437327 | epot = -72.3429448320052 | etot = -48.4966724029319 +831000 ekin = 13.493746625261 | erot = 9.90643642422692 | epot = -71.8968554497801 | etot = -48.4966724002922 +832000 ekin = 12.690621380299 | erot = 10.007761952949 | epot = -71.1950557280236 | etot = -48.4966723947756 +833000 ekin = 11.7661849043984 | erot = 10.0572478688343 | epot = -70.3201051609416 | etot = -48.4966723877089 +834000 ekin = 10.8109948247215 | erot = 10.071354504227 | epot = -69.3790217093276 | etot = -48.496672380379 +835000 ekin = 9.91642597846666 | erot = 10.0705783751749 | epot = -68.483676728931 | etot = -48.4966723752894 +836000 ekin = 9.14363254435414 | erot = 9.95662955052463 | epot = -67.5969343908025 | etot = -48.4966722959237 +837000 ekin = 8.79163957835885 | erot = 9.91123278088581 | epot = -67.1995446575618 | etot = -48.4966722983171 +838000 ekin = 8.42094145797661 | erot = 9.94835266834992 | epot = -66.8659664257576 | etot = -48.4966722994311 +839000 ekin = 8.20536768150395 | erot = 10.012243240367 | epot = -66.7142832242599 | etot = -48.496672302389 +840000 ekin = 8.10932302136739 | erot = 10.1009175364921 | epot = -66.7069128631837 | etot = -48.4966723053242 +841000 ekin = 8.09432718628577 | erot = 10.2103111789734 | epot = -66.8013106733128 | etot = -48.4966723080537 +842000 ekin = 8.12447284830409 | erot = 10.3366191345573 | epot = -66.957764293046 | etot = -48.4966723101846 +843000 ekin = 8.17242564793842 | erot = 10.4770425722838 | epot = -67.1461405317211 | etot = -48.4966723114989 +844000 ekin = 8.22381294807546 | erot = 10.629792152031 | epot = -67.3502774120134 | etot = -48.4966723119069 +845000 ekin = 8.27955127170831 | erot = 10.7936569680123 | epot = -67.5698805512956 | etot = -48.4966723115751 +846000 ekin = 8.35455925353356 | erot = 10.9672036716716 | epot = -67.8184352361507 | etot = -48.4966723109456 +847000 ekin = 8.47238635762968 | erot = 11.1476305380471 | epot = -68.1166892062117 | etot = -48.4966723105349 +848000 ekin = 8.65810273433286 | erot = 11.3297217924147 | epot = -68.4844968372748 | etot = -48.4966723105273 +849000 ekin = 8.9329020856651 | erot = 11.5057838965836 | epot = -68.9353582933334 | etot = -48.4966723110847 +850000 ekin = 9.30778062670253 | erot = 11.6667367391758 | epot = -69.4711896784517 | etot = -48.4966723125733 +851000 ekin = 9.77385593082056 | erot = 11.8036289180235 | epot = -70.074157164614 | etot = -48.4966723157699 +852000 ekin = 10.2902091175593 | erot = 11.9080163477226 | epot = -70.6948977866374 | etot = -48.4966723213555 +853000 ekin = 10.7774710897525 | erot = 11.9704639281082 | epot = -71.2446073468658 | etot = -48.4966723290051 +854000 ekin = 11.1286098495727 | erot = 11.9790690570371 | epot = -71.604351243113 | etot = -48.4966723365032 +855000 ekin = 11.2404537225969 | erot = 11.9198426881727 | epot = -71.6569687522265 | etot = -48.4966723414569 +856000 ekin = 11.0533273910054 | erot = 11.7779965318103 | epot = -71.3279962637786 | etot = -48.4966723409628 +857000 ekin = 10.5849568284532 | erot = 11.5448386331215 | epot = -70.626467795706 | etot = -48.4966723341314 +858000 ekin = 9.93782549625797 | erot = 11.2226264151964 | epot = -69.6571242340316 | etot = -48.4966723225772 +859000 ekin = 9.27338883856784 | erot = 10.8254282711299 | epot = -68.5954894195332 | etot = -48.4966723098354 +860000 ekin = 8.76267013930508 | erot = 10.3757646939758 | epot = -67.6351071329322 | etot = -48.4966722996514 +861000 ekin = 8.53556496732127 | erot = 9.89928978757217 | epot = -66.9315270491791 | etot = -48.4966722942857 +862000 ekin = 8.65070986986339 | erot = 9.42036719872688 | epot = -66.5677493624818 | etot = -48.4966722938915 +863000 ekin = 9.09319445840874 | erot = 8.96001365957565 | epot = -66.5498804151446 | etot = -48.4966722971602 +864000 ekin = 9.79331572305551 | erot = 8.53570874170276 | epot = -66.8256967670887 | etot = -48.4966723023304 +865000 ekin = 10.6528659483603 | erot = 8.1619337481963 | epot = -67.3114720044079 | etot = -48.4966723078513 +866000 ekin = 11.570639470114 | erot = 7.85082867468824 | epot = -67.9181404559871 | etot = -48.4966723111849 +867000 ekin = 12.4665855150464 | erot = 7.61306293828822 | epot = -68.5763207677325 | etot = -48.4966723143979 +868000 ekin = 13.2806731240691 | erot = 7.45693596344013 | epot = -69.2342814034079 | etot = -48.4966723158987 +869000 ekin = 13.9812766459746 | erot = 7.38865717133806 | epot = -69.8666061334702 | etot = -48.4966723161576 +870000 ekin = 14.5601728177746 | erot = 7.41145610128879 | epot = -70.4683012354412 | etot = -48.4966723163778 +871000 ekin = 15.0180932154381 | erot = 7.52387391479662 | epot = -71.0386394482707 | etot = -48.496672318036 +872000 ekin = 15.3437544430603 | erot = 7.71754298435372 | epot = -71.5579697497311 | etot = -48.496672322317 +873000 ekin = 15.4947478924952 | erot = 7.97535948551146 | epot = -71.9667797066116 | etot = -48.496672328605 +874000 ekin = 15.407202231947 | erot = 8.27349566688775 | epot = -72.1773702337631 | etot = -48.4966723349283 +875000 ekin = 15.0202820880963 | erot = 8.58584611780907 | epot = -72.1028005443991 | etot = -48.4966723384937 +876000 ekin = 14.3103753074346 | erot = 8.89001531355927 | epot = -71.6970629580795 | etot = -48.4966723370855 +877000 ekin = 13.3177867535852 | erot = 9.17198109359335 | epot = -70.9864401776007 | etot = -48.4966723304222 +878000 ekin = 12.1489812351109 | erot = 9.42690022996156 | epot = -70.0725537857661 | etot = -48.4966723206936 +879000 ekin = 10.9478679143888 | erot = 9.65570814731649 | epot = -69.1002483732838 | etot = -48.4966723115786 +880000 ekin = 9.84816823143918 | erot = 9.86012585832544 | epot = -68.2049663957869 | etot = -48.4966723060222 +881000 ekin = 8.93418864746356 | erot = 10.0399671441925 | epot = -67.4708280961072 | etot = -48.4966723044512 +882000 ekin = 8.23233878449478 | erot = 10.1944686101195 | epot = -66.9234796997606 | etot = -48.4966723051463 +883000 ekin = 7.73079373835382 | erot = 10.3254556489762 | epot = -66.5529216930004 | etot = -48.4966723056704 +884000 ekin = 7.40639354985591 | erot = 10.4389581940177 | epot = -66.3420240509761 | etot = -48.4966723071025 +885000 ekin = 7.23012883993839 | erot = 10.5425263257092 | epot = -66.2693274739808 | etot = -48.4966723083332 +886000 ekin = 7.17188160896479 | erot = 10.6423872901515 | epot = -66.3109412087852 | etot = -48.4966723096689 +887000 ekin = 7.20359993936233 | erot = 10.7423767443422 | epot = -66.442648994669 | etot = -48.4966723109645 +888000 ekin = 7.30083390128708 | erot = 10.8444815153507 | epot = -66.6419877285173 | etot = -48.4966723118796 +889000 ekin = 7.44584663032084 | erot = 10.9502816363572 | epot = -66.8928005790067 | etot = -48.4966723123287 +890000 ekin = 7.62600694147961 | erot = 11.0610746470698 | epot = -67.1837539023109 | etot = -48.4966723137615 +891000 ekin = 7.81873874270141 | erot = 11.1753311202036 | epot = -67.4907421800912 | etot = -48.4966723171861 +892000 ekin = 7.97874969401364 | erot = 11.2859136977755 | epot = -67.7613357142635 | etot = -48.4966723224743 +893000 ekin = 8.03989395229215 | erot = 11.3794214309858 | epot = -67.9159877114687 | etot = -48.4966723281907 +894000 ekin = 7.93829359555365 | erot = 11.4397930632517 | epot = -67.8747589906465 | etot = -48.4966723318411 +895000 ekin = 7.64207855034557 | erot = 11.4549096573215 | epot = -67.5936605304564 | etot = -48.4966723227894 +896000 ekin = 7.25994289827124 | erot = 11.4314794324918 | epot = -67.1880946508022 | etot = -48.4966723200391 +897000 ekin = 6.87440345797014 | erot = 11.3807194356204 | epot = -66.7517952086825 | etot = -48.496672315092 +898000 ekin = 6.54072238139674 | erot = 11.3170504950422 | epot = -66.354445186451 | etot = -48.496672310012 +899000 ekin = 6.31497972642606 | erot = 11.2562721777788 | epot = -66.0679242108463 | etot = -48.4966723066414 +900000 ekin = 6.23427080209186 | erot = 11.2089558194278 | epot = -65.9398989273792 | etot = -48.4966723058596 +901000 ekin = 6.30716786529804 | erot = 11.1769912987548 | epot = -65.9808314715013 | etot = -48.4966723074485 +902000 ekin = 6.51603863961298 | erot = 11.1540745980084 | epot = -66.166785548034 | etot = -48.4966723104126 +903000 ekin = 6.82764115165212 | erot = 11.1292357610214 | epot = -66.4535492262252 | etot = -48.4966723135516 +904000 ekin = 7.2059458167967 | erot = 11.0915307924457 | epot = -66.7941489251963 | etot = -48.4966723159539 +905000 ekin = 7.62139055525756 | erot = 11.0338529932702 | epot = -67.1519158659189 | etot = -48.4966723173912 +906000 ekin = 8.0531440169716 | erot = 10.9545483953339 | epot = -67.5043647304589 | etot = -48.4966723181534 +907000 ekin = 8.48596871323775 | erot = 10.8568809769567 | epot = -67.839522008857 | etot = -48.4966723186626 +908000 ekin = 8.90584093631453 | erot = 10.7475317189068 | epot = -68.1500449743946 | etot = -48.4966723191733 +909000 ekin = 9.2981187661667 | erot = 10.6353835916215 | epot = -68.4301746772618 | etot = -48.4966723194736 +910000 ekin = 9.64930057745103 | erot = 10.5309201112748 | epot = -68.6768930082989 | etot = -48.4966723195732 +911000 ekin = 9.94798520561604 | erot = 10.445428126332 | epot = -68.8900856515363 | etot = -48.4966723195882 +912000 ekin = 10.1842847265749 | erot = 10.3896169166176 | epot = -69.0705739631292 | etot = -48.4966723199367 +913000 ekin = 10.3464242432486 | erot = 10.371503449062 | epot = -69.2146000133927 | etot = -48.4966723210821 +914000 ekin = 10.4159486656299 | erot = 10.3940912351748 | epot = -69.3067122242574 | etot = -48.4966723234527 +915000 ekin = 10.3649219584732 | erot = 10.4538252075313 | epot = -69.3154194926583 | etot = -48.4966723266538 +916000 ekin = 10.1612630535764 | erot = 10.5413791273757 | epot = -69.1993145104154 | etot = -48.4966723294633 +917000 ekin = 9.79071145878735 | erot = 10.6444144951849 | epot = -68.9317982845541 | etot = -48.4966723305818 +918000 ekin = 9.26089495094651 | erot = 10.7518360031647 | epot = -68.509403282558 | etot = -48.4966723284468 +919000 ekin = 8.61736183915388 | erot = 10.8585966357191 | epot = -67.9726307968488 | etot = -48.4966723219758 +920000 ekin = 7.96059242727767 | erot = 10.9667865222643 | epot = -67.4240512625502 | etot = -48.4966723130081 +921000 ekin = 7.42062866669523 | erot = 11.0831224396019 | epot = -67.0004234112517 | etot = -48.4966723049545 +922000 ekin = 7.11192604620465 | erot = 11.213865062059 | epot = -66.8224634097993 | etot = -48.4966723015356 +923000 ekin = 7.08988024943638 | erot = 11.3600862488331 | epot = -66.9466388009244 | etot = -48.496672302655 +924000 ekin = 7.33691451843237 | erot = 11.5138164836438 | epot = -67.3474033140639 | etot = -48.4966723119878 +925000 ekin = 7.75066984786481 | erot = 11.6552585802304 | epot = -67.9026007500439 | etot = -48.4966723219487 +926000 ekin = 8.19653351914579 | erot = 11.7619530750869 | epot = -68.455158925525 | etot = -48.4966723312923 +927000 ekin = 8.54738330763445 | erot = 11.8134968265722 | epot = -68.8575524720345 | etot = -48.4966723378279 +928000 ekin = 8.71145228710507 | erot = 11.7955386585214 | epot = -69.0036632860693 | etot = -48.4966723404428 +929000 ekin = 8.64121812944182 | erot = 11.702544250028 | epot = -68.8404347191515 | etot = -48.4966723396816 +930000 ekin = 8.33447880146975 | erot = 11.5389737680376 | epot = -68.3701249045833 | etot = -48.4966723350759 +931000 ekin = 7.84128687972334 | erot = 11.3199153556612 | epot = -67.6578745633159 | etot = -48.4966723279314 +932000 ekin = 7.24436702165883 | erot = 11.0677318732717 | epot = -66.808771214749 | etot = -48.4966723198185 +933000 ekin = 6.63984713610501 | erot = 10.8074687702607 | epot = -65.9439882187064 | etot = -48.4966723123406 +934000 ekin = 6.11754593051298 | erot = 10.5621552833725 | epot = -65.1763735206371 | etot = -48.4966723067517 +935000 ekin = 5.74541765521402 | erot = 10.3493855079979 | epot = -64.5914754667476 | etot = -48.4966723035357 +936000 ekin = 5.56181702344705 | erot = 10.1798783881607 | epot = -64.2383677144363 | etot = -48.4966723028286 +937000 ekin = 5.57387640327936 | erot = 10.0571518020917 | epot = -64.1277005096326 | etot = -48.4966723042616 +938000 ekin = 5.76140456209132 | erot = 9.97823911606649 | epot = -64.2363159855043 | etot = -48.4966723073465 +939000 ekin = 6.08318988638494 | erot = 9.93455888124384 | epot = -64.5144210794316 | etot = -48.4966723118029 +940000 ekin = 6.48293885679984 | erot = 9.91175572325734 | epot = -64.8913668973667 | etot = -48.4966723173095 +941000 ekin = 6.89458667494459 | erot = 9.89006577308746 | epot = -65.2813247714941 | etot = -48.4966723234621 +942000 ekin = 7.2486944403872 | erot = 9.84545861919656 | epot = -65.5908253891153 | etot = -48.4966723295315 +943000 ekin = 7.48274008792501 | erot = 9.75224430251525 | epot = -65.73165672461 | etot = -48.4966723341697 +944000 ekin = 7.55661078927992 | erot = 9.58809869855624 | epot = -65.6413818235762 | etot = -48.49667233574 +945000 ekin = 7.47011756783039 | erot = 9.34043578936074 | epot = -65.3072256902498 | etot = -48.4966723330586 +946000 ekin = 7.27386532679615 | erot = 9.01155536675472 | epot = -64.7820930198635 | etot = -48.4966723263126 +947000 ekin = 7.06319370201748 | erot = 8.61969480788043 | epot = -64.179560827485 | etot = -48.4966723175871 +948000 ekin = 6.95249219209068 | erot = 8.19479074961839 | epot = -63.6439552510929 | etot = -48.4966723093838 +949000 ekin = 7.04165184843665 | erot = 7.77196767267864 | epot = -63.3102918255315 | etot = -48.4966723044162 +950000 ekin = 7.38393235005282 | erot = 7.38215863435772 | epot = -63.2627632880478 | etot = -48.4966723036373 +951000 ekin = 7.97686792819456 | erot = 7.04490011949532 | epot = -63.5184403540008 | etot = -48.4966723063109 +952000 ekin = 8.77198923537714 | erot = 6.76886820062407 | epot = -64.0375297473456 | etot = -48.4966723113444 +953000 ekin = 9.68951089962173 | erot = 6.55318209056052 | epot = -64.7393653086516 | etot = -48.4966723184694 +954000 ekin = 10.625545173257 | erot = 6.39139135053334 | epot = -65.5136088501269 | etot = -48.4966723263366 +955000 ekin = 11.459195976534 | erot = 6.27379828419293 | epot = -66.2296665951486 | etot = -48.4966723344217 +956000 ekin = 12.0705908699296 | erot = 6.18965545539867 | epot = -66.7569186667193 | etot = -48.496672341391 +957000 ekin = 12.3578057515742 | erot = 6.13109121395203 | epot = -66.9855693108173 | etot = -48.4966723452911 +958000 ekin = 12.2639561605225 | erot = 6.09526076408633 | epot = -66.8558892689087 | etot = -48.4966723442999 +959000 ekin = 11.8028932787518 | erot = 6.08530913759149 | epot = -66.3848747536715 | etot = -48.4966723373283 +960000 ekin = 11.0657748712033 | erot = 6.10961273201249 | epot = -65.6720599301514 | etot = -48.4966723269356 +961000 ekin = 10.1976851857911 | erot = 6.17940626632498 | epot = -64.8737637674829 | etot = -48.4966723153668 +962000 ekin = 9.36006056033443 | erot = 6.3057643499174 | epot = -64.1624972165041 | etot = -48.4966723062522 +963000 ekin = 8.68052625435703 | erot = 6.49616547714195 | epot = -63.6733640336944 | etot = -48.4966723021954 +964000 ekin = 8.21670813103556 | erot = 6.75219994305738 | epot = -63.4655803776174 | etot = -48.4966723035245 +965000 ekin = 7.95112951723659 | erot = 7.06933978727814 | epot = -63.5171416128752 | etot = -48.4966723083604 +966000 ekin = 7.81882046045959 | erot = 7.43840285638279 | epot = -63.7538956305659 | etot = -48.4966723137236 +967000 ekin = 7.74912903238494 | erot = 7.84702228791584 | epot = -64.0928236389113 | etot = -48.4966723186105 +968000 ekin = 7.67539244782124 | erot = 8.28177833614435 | epot = -64.4538431057827 | etot = -48.4966723218171 +969000 ekin = 7.55990272706149 | erot = 8.72822682525186 | epot = -64.7848018759069 | etot = -48.4966723235936 +970000 ekin = 7.38809514504139 | erot = 9.1706253329465 | epot = -65.0553928030932 | etot = -48.4966723251053 +971000 ekin = 7.15239238646895 | erot = 9.59185822210274 | epot = -65.2409229350178 | etot = -48.4966723264461 +972000 ekin = 6.85180495473256 | erot = 9.97461998900114 | epot = -65.323097270943 | etot = -48.4966723272093 +973000 ekin = 6.49404712572963 | erot = 10.3038859961783 | epot = -65.2946054486949 | etot = -48.4966723267869 +974000 ekin = 6.10144996584987 | erot = 10.5696876848613 | epot = -65.1678099751018 | etot = -48.4966723243906 +975000 ekin = 5.71827862095584 | erot = 10.768092346607 | epot = -64.9830432881918 | etot = -48.4966723206289 +976000 ekin = 5.40201311505247 | erot = 10.9003005365461 | epot = -64.7989859682497 | etot = -48.4966723166511 +977000 ekin = 5.20833587548647 | erot = 10.9708214105959 | epot = -64.6758296002104 | etot = -48.496672314128 +978000 ekin = 5.16924581638857 | erot = 10.9846732064771 | epot = -64.6505913371465 | etot = -48.4966723142808 +979000 ekin = 5.27779877902274 | erot = 10.9455170781611 | epot = -64.7199881739085 | etot = -48.4966723167247 +980000 ekin = 5.49322046495708 | erot = 10.8569988007143 | epot = -64.8468915854391 | etot = -48.4966723197677 +981000 ekin = 5.76179865074904 | erot = 10.726517715687 | epot = -64.9849886877658 | etot = -48.4966723213298 +982000 ekin = 6.0434859150675 | erot = 10.5685834909351 | epot = -65.1087417263039 | etot = -48.4966723203013 +983000 ekin = 6.32848467150841 | erot = 10.4050435737129 | epot = -65.2302005622159 | etot = -48.4966723169946 +984000 ekin = 6.63689938808603 | erot = 10.2617391991563 | epot = -65.3953108999642 | etot = -48.4966723127219 +985000 ekin = 7.00519514142896 | erot = 10.1634367427884 | epot = -65.6653041932412 | etot = -48.4966723090238 +986000 ekin = 7.46792966870151 | erot = 10.1293593733502 | epot = -66.0939613491783 | etot = -48.4966723071267 +987000 ekin = 8.0417524024767 | erot = 10.170567974692 | epot = -66.7089926848975 | etot = -48.4966723077288 +988000 ekin = 8.71523239355653 | erot = 10.2892285366076 | epot = -67.5011332411574 | etot = -48.4966723109932 +989000 ekin = 9.44555556323164 | erot = 10.4792258391849 | epot = -68.4214537221049 | etot = -48.4966723196884 +990000 ekin = 10.147314872708 | erot = 10.722478708467 | epot = -69.3664659087734 | etot = -48.4966723275984 +991000 ekin = 10.7156853232285 | erot = 10.9958515592977 | epot = -70.2082092180937 | etot = -48.4966723355675 +992000 ekin = 11.0552138419303 | erot = 11.2781950491444 | epot = -70.8300812327856 | etot = -48.496672341711 +993000 ekin = 11.0952058420832 | erot = 11.5520851648231 | epot = -71.1439633511133 | etot = -48.496672344207 +994000 ekin = 10.8115610752779 | erot = 11.8083197905567 | epot = -71.1165532078995 | etot = -48.4966723420649 +995000 ekin = 10.2380910205381 | erot = 12.0483836075147 | epot = -70.7831469637494 | etot = -48.4966723356967 +996000 ekin = 9.46083674880266 | erot = 12.2834739306309 | epot = -70.2409830062614 | etot = -48.4966723268278 +997000 ekin = 8.59669857335092 | erot = 12.5302960540965 | epot = -69.6236669451915 | etot = -48.496672317744 +998000 ekin = 7.76544231192214 | erot = 12.806128320963 | epot = -69.0682429431554 | etot = -48.4966723102702 +999000 ekin = 7.06575290471557 | erot = 13.1250004270275 | epot = -68.6874256372488 | etot = -48.4966723055057 +1000000 ekin = 6.56133017801672 | erot = 13.4950387121477 | epot = -68.5530411938935 | etot = -48.4966723037291 + 1000000 244.5767 -69.23317 0.68012891 -61.991711 -0.012778323 39304000 +Loop time of 18.2788 on 4 procs for 1000000 steps with 10 atoms + +Performance: 80.639 ns/day, 0.298 hours/ns, 54708.327 timesteps/s, 547.083 katom-step/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 | 4.7489 | 7.413 | 10.648 | 77.4 | 40.56 +Bond | 0.2292 | 0.30345 | 0.37909 | 12.0 | 1.66 +Neigh | 0.00759 | 0.0076525 | 0.007698 | 0.0 | 0.04 +Comm | 4.13 | 7.779 | 10.46 | 82.1 | 42.56 +Output | 0.072271 | 0.076746 | 0.085815 | 1.9 | 0.42 +Modify | 0.63917 | 0.69264 | 0.75378 | 6.3 | 3.79 +Other | | 2.006 | | | 10.98 + +Nlocal: 2.5 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 16 max 2 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.3.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:18 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/data.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/data.duplex1 new file mode 100644 index 0000000000..a368cef424 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -2.8740969069282687 -3.723118600434732 5.494693518792015 1 1 1.0016462505133576 0 0 0 +2 2 -2.7379071878387986 -6.079929519421481 10.066032484018534 1 1 1.0016462505133576 0 0 0 +3 3 -1.110437385073819 -7.791537941948432 13.848676172779387 1 1 1.0016462505133576 0 0 0 +4 4 1.4306089998272526 -8.354886654263622 17.79828313773629 1 1 1.0016462505133576 0 0 0 +5 1 3.9498326729322186 -6.646891787969407 20.657842369456382 1 1 1.0016462505133576 0 0 0 +6 4 -3.801540967989063 0.7719150486872158 21.01300417274477 2 1 1.0016462505133576 0 0 0 +7 1 -0.287657468030243 1.787063409177335 17.702181979507532 2 1 1.0016462505133576 0 0 0 +8 2 2.8086617684512323 1.5040732709582532 14.656350509768911 2 1 1.0016462505133576 0 0 0 +9 3 5.165059071666839 0.3988634556159852 10.50699529001116 2 1 1.0016462505133576 0 0 0 +10 4 6.817789789050184 -3.1038996716078557 8.419212766646357 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.0015993537866009029 -0.000680681865016988 -0.00014678467473993874 1.3034875452014287 -0.6725260292370423 1.5263182328899618 +2 0.0008422431968202534 -0.0002471920411024751 0.0007894382186365997 -0.32615096872390803 -0.0034351199136194157 -0.9136220137417161 +3 -0.0011446153381118452 0.00041850425643063176 -0.00045926941555484915 1.7184317758530245 2.6050996986101502 -0.47065934236730145 +4 -0.0011077496385743138 0.0002472924939324634 -0.00034633314311123244 -0.5778245520276679 1.752085001878762 -0.24048635097513535 +5 0.0004072478403200556 -0.0012804934445473403 0.0008610591638760516 0.23142339993018143 0.3972766524238825 1.363641236078021 +6 0.00017968178785700138 -0.00024308968845109275 0.00014280408309295725 0.1704955558294103 -1.3525913126172677 1.5501424653239764 +7 -4.108556803115003e-05 0.00023724044475488887 -0.00013843701960263193 0.7809156374181498 -2.1218743676572576 0.2975087875146955 +8 -0.00035835254321313353 0.0008579277312926632 0.0019500603503724006 -0.711656157643413 -2.0351916264105014 -0.7613827970610736 +9 -0.0008730894357027041 -0.00039026927657647716 0.0002796967510539106 -1.193834703375802 1.023301140813147 -1.8342354268493246 +10 0.0009421885758929626 -0.0005326396944231774 0.0006296458639527654 -0.24420734152643714 1.5633648178267814 0.6376075187926279 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 9.999999997766462 9.999999997766462 9.999999997766462 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 new file mode 100644 index 0000000000..a4df838b14 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 @@ -0,0 +1,74 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * oxdna2_real.cgdna +special_bonds fene + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv oxdna2_real.cgdna +pair_coeff * * oxdna2/stk seqav 300.0 8.06199211612242 0.005309213 oxdna2_real.cgdna +pair_coeff * * oxdna2/hbond seqav oxdna2_real.cgdna +pair_coeff 1 4 oxdna2/hbond seqav oxdna2_real.cgdna +pair_coeff 2 3 oxdna2/hbond seqav oxdna2_real.cgdna +pair_coeff * * oxdna2/xstk oxdna2_real.cgdna +pair_coeff * * oxdna2/coaxstk oxdna2_real.cgdna +pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2_real.cgdna + + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..9408282187 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 @@ -0,0 +1,1118 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + 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 = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna2.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 2 = max # of 1-2 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (dh) file oxdna2.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 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 +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.64003240988628 (src/comm.cpp:739) +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.9029330618618 | etot = -50.5142754103307 +Per MPI rank memory allocation (min/avg/max) = 7.467 | 7.467 | 7.467 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.289462 6.3865285 -67.29606 -0.044626926 39304000 +1000 ekin = 6.41540831684953 | erot = 17.3249788985168 | epot = -74.2546626270295 | etot = -50.5142754116631 +2000 ekin = 6.27991122577832 | erot = 17.8454504610745 | epot = -74.6396371002362 | etot = -50.5142754133834 +3000 ekin = 6.20398291945338 | erot = 18.314076603922 | epot = -75.0323349385582 | etot = -50.5142754151829 +4000 ekin = 6.1863619976757 | erot = 18.7040547099771 | epot = -75.4046921244017 | etot = -50.5142754167489 +5000 ekin = 6.2221573215847 | erot = 18.9942188143058 | epot = -75.7306515537703 | etot = -50.5142754178798 +6000 ekin = 6.30420734178878 | erot = 19.1708709879921 | epot = -75.9893537482964 | etot = -50.5142754185155 +7000 ekin = 6.42413491039012 | erot = 19.2280244216481 | epot = -76.1664347507277 | etot = -50.5142754186894 +8000 ekin = 6.57305019042843 | erot = 19.1666743693588 | epot = -76.2539999782607 | etot = -50.5142754184734 +9000 ekin = 6.74208660925334 | erot = 18.9937209190127 | epot = -76.2500829461571 | etot = -50.514275417891 +10000 ekin = 6.92290866428275 | erot = 18.721233888504 | epot = -76.1584179697748 | etot = -50.514275416988 +11000 ekin = 7.10814925172427 | erot = 18.3654806858384 | epot = -75.9879053534121 | etot = -50.5142754158494 +12000 ekin = 7.29164020767442 | erot = 17.9454168333363 | epot = -75.7513324556478 | etot = -50.514275414637 +13000 ekin = 7.46835372796839 | erot = 17.4806722087774 | epot = -75.4633013502363 | etot = -50.5142754134906 +14000 ekin = 7.63410684865959 | erot = 16.9894852695683 | epot = -75.1378675308068 | etot = -50.514275412579 +15000 ekin = 7.78518315372064 | erot = 16.4873283506092 | epot = -74.786786916147 | etot = -50.5142754118172 +16000 ekin = 7.91804895618152 | erot = 15.9866370289751 | epot = -74.4189613960958 | etot = -50.5142754109392 +17000 ekin = 8.02929115914049 | erot = 15.4954883395917 | epot = -74.039054909871 | etot = -50.5142754111388 +18000 ekin = 8.11580274929381 | erot = 15.0161795148028 | epot = -73.6462576756318 | etot = -50.5142754115352 +19000 ekin = 8.17521064582063 | erot = 14.545500722027 | epot = -73.2349867798162 | etot = -50.5142754119685 +20000 ekin = 8.2064655331787 | erot = 14.0791106720699 | epot = -72.7998516175188 | etot = -50.5142754122702 +21000 ekin = 8.21050499747768 | erot = 13.6133776866134 | epot = -72.3381580963795 | etot = -50.5142754122884 +22000 ekin = 8.19089628973037 | erot = 13.1469621627645 | epot = -71.8521338644035 | etot = -50.5142754119086 +23000 ekin = 8.154366254026 | erot = 12.6819076192474 | epot = -71.3505492843428 | etot = -50.5142754110693 +24000 ekin = 8.11112226003199 | erot = 12.2241028664328 | epot = -70.8495005362371 | etot = -50.5142754097723 +25000 ekin = 8.07483898562208 | erot = 11.783077489027 | epot = -70.3721918827438 | etot = -50.5142754080948 +26000 ekin = 8.06214574493345 | erot = 11.3711691532402 | epot = -69.9475903043468 | etot = -50.5142754061732 +27000 ekin = 8.09157304392363 | erot = 11.0021655564046 | epot = -69.6080140045702 | etot = -50.5142754042419 +28000 ekin = 8.18160915522528 | erot = 10.6895124998217 | epot = -69.3853970576593 | etot = -50.5142754026123 +29000 ekin = 8.34799192749685 | erot = 10.4442109367339 | epot = -69.3064782658694 | etot = -50.5142754016386 +30000 ekin = 8.6005090155205 | erot = 10.2725968652589 | epot = -69.387381282446 | etot = -50.5142754016666 +31000 ekin = 8.93993736466304 | erot = 10.1743202831904 | epot = -69.628533050782 | etot = -50.5142754029286 +32000 ekin = 9.35601638498844 | erot = 10.140997954843 | epot = -70.0112897452844 | etot = -50.514275405453 +33000 ekin = 9.82730889560453 | erot = 10.157308804684 | epot = -70.4988931092325 | etot = -50.5142754089439 +34000 ekin = 10.3233617248882 | erot = 10.2017701889081 | epot = -71.0394073268383 | etot = -50.5142754130419 +35000 ekin = 10.8090561190438 | erot = 10.247264926477 | epot = -71.5705964624689 | etot = -50.5142754169481 +36000 ekin = 11.249914122839 | erot = 10.2681203532653 | epot = -72.0323098961298 | etot = -50.5142754200254 +37000 ekin = 11.6169651147169 | erot = 10.2446303624725 | epot = -72.3758708990397 | etot = -50.5142754218503 +38000 ekin = 11.8900149081475 | erot = 10.1661461993862 | epot = -72.570436529843 | etot = -50.5142754223094 +39000 ekin = 12.0587831385577 | erot = 10.0319213337583 | epot = -72.6049798938919 | etot = -50.5142754215758 +40000 ekin = 12.122142396546 | erot = 9.84972970547098 | epot = -72.486147522015 | etot = -50.514275419998 +41000 ekin = 12.0861841074656 | erot = 9.63306258024731 | epot = -72.2335221056766 | etot = -50.5142754179636 +42000 ekin = 11.9619003024208 | erot = 9.39799829870687 | epot = -71.87417401693 | etot = -50.5142754158023 +43000 ekin = 11.763028556965 | erot = 9.16060997815283 | epot = -71.437913948862 | etot = -50.5142754137441 +44000 ekin = 11.5042972043492 | erot = 8.9352528014311 | epot = -70.9538254179092 | etot = -50.5142754121289 +45000 ekin = 11.2001042846034 | erot = 8.73270158680084 | epot = -70.4470812820298 | etot = -50.5142754106255 +46000 ekin = 10.8635866168487 | erot = 8.56191440586786 | epot = -69.9397764321241 | etot = -50.5142754094075 +47000 ekin = 10.5060426541438 | erot = 8.43032536515553 | epot = -69.4506434277691 | etot = -50.5142754084698 +48000 ekin = 10.1367333285103 | erot = 8.3437951227817 | epot = -68.9948038590509 | etot = -50.514275407759 +49000 ekin = 9.76306209921957 | erot = 8.30714647396251 | epot = -68.5844839803859 | etot = -50.5142754072038 +50000 ekin = 9.39110096123118 | erot = 8.32465746225203 | epot = -68.2300338302009 | etot = -50.5142754067177 +51000 ekin = 9.02637094808728 | erot = 8.40044977381002 | epot = -67.9410961281177 | etot = -50.5142754062204 +52000 ekin = 8.6747296083158 | erot = 8.53870234353609 | epot = -67.7277073575007 | etot = -50.5142754056488 +53000 ekin = 8.34318047181607 | erot = 8.74362113488868 | epot = -67.6010770116707 | etot = -50.5142754049659 +54000 ekin = 8.04040850085707 | erot = 9.01907630543251 | epot = -67.573760210546 | etot = -50.5142754042564 +55000 ekin = 7.77685567444779 | erot = 9.36744157045986 | epot = -67.6585726485232 | etot = -50.5142754036156 +56000 ekin = 7.56421834771052 | erot = 9.78833936441828 | epot = -67.8668331153473 | etot = -50.5142754032185 +57000 ekin = 7.41438670675999 | erot = 10.2770459211366 | epot = -68.2057080311509 | etot = -50.5142754032544 +58000 ekin = 7.33802624874224 | erot = 10.8230821587553 | epot = -68.6753838113651 | etot = -50.5142754038675 +59000 ekin = 7.34316098271584 | erot = 11.4095663142002 | epot = -69.2670027020093 | etot = -50.5142754050933 +60000 ekin = 7.43413000753824 | erot = 12.0137183042261 | epot = -69.9621237186161 | etot = -50.5142754068517 +61000 ekin = 7.61111888193116 | erot = 12.6084567926324 | epot = -70.7338510836113 | etot = -50.5142754090478 +62000 ekin = 7.870212751877 | erot = 13.1643184159412 | epot = -71.548806579169 | etot = -50.5142754113508 +63000 ekin = 8.20369524488213 | erot = 13.6538505067939 | epot = -72.3718211650923 | etot = -50.5142754134162 +64000 ekin = 8.60031282923883 | erot = 14.0539021280606 | epot = -73.1684903728585 | etot = -50.5142754155591 +65000 ekin = 9.04632694082969 | erot = 14.3452399471043 | epot = -73.9058423052425 | etot = -50.5142754173085 +66000 ekin = 9.52633841545716 | erot = 14.5163977172634 | epot = -74.5570115512596 | etot = -50.5142754185391 +67000 ekin = 10.023966290935 | erot = 14.5650853618126 | epot = -75.1033270719431 | etot = -50.5142754191956 +68000 ekin = 10.5223769651099 | erot = 14.4984989976631 | epot = -75.5351513820878 | etot = -50.5142754193148 +69000 ekin = 11.0045882552174 | erot = 14.3324567229674 | epot = -75.8513203972072 | etot = -50.5142754190223 +70000 ekin = 11.4535533147711 | erot = 14.0893789066284 | epot = -76.057207639911 | etot = -50.5142754185115 +71000 ekin = 11.8521538801903 | erot = 13.79542130906 | epot = -76.1618506069767 | etot = -50.5142754177265 +72000 ekin = 12.1833321321141 | erot = 13.477970603226 | epot = -76.1755781528749 | etot = -50.5142754175347 +73000 ekin = 12.4276815038091 | erot = 13.1602120049099 | epot = -76.1021689263872 | etot = -50.5142754176682 +74000 ekin = 12.5675503165872 | erot = 12.8593249179889 | epot = -75.9411506526185 | etot = -50.5142754180425 +75000 ekin = 12.5880722472041 | erot = 12.5864734132401 | epot = -75.6888210788976 | etot = -50.5142754184534 +76000 ekin = 12.4791879307482 | erot = 12.3474886698871 | epot = -75.3409520192492 | etot = -50.5142754186139 +77000 ekin = 12.2380594263611 | erot = 12.1445664156593 | epot = -74.8969012602668 | etot = -50.5142754182465 +78000 ekin = 11.8710909455366 | erot = 11.9782430722448 | epot = -74.3636094349577 | etot = -50.5142754171763 +79000 ekin = 11.3949317822823 | erot = 11.848879253422 | epot = -73.7580864511041 | etot = -50.5142754153999 +80000 ekin = 10.8360121848366 | erot = 11.7571641077354 | epot = -73.1074517056631 | etot = -50.5142754130911 +81000 ekin = 10.2285029505784 | erot = 11.7036410573988 | epot = -72.4464194185281 | etot = -50.5142754105509 +82000 ekin = 9.61095186500036 | erot = 11.6876732074591 | epot = -71.812900480592 | etot = -50.5142754081325 +83000 ekin = 9.02210953811139 | erot = 11.7064078446989 | epot = -71.2427927889811 | etot = -50.5142754061708 +84000 ekin = 8.49658156956786 | erot = 11.7541576431629 | epot = -70.7650146176588 | etot = -50.514275404928 +85000 ekin = 8.06096889575731 | erot = 11.8223883028496 | epot = -70.3976326031555 | etot = -50.5142754045486 +86000 ekin = 7.73111762512489 | erot = 11.9003213122164 | epot = -70.145714342385 | etot = -50.5142754050437 +87000 ekin = 7.51095945896616 | erot = 11.9760199352984 | epot = -70.0012548008789 | etot = -50.5142754066143 +88000 ekin = 7.39125161739367 | erot = 12.0367692288908 | epot = -69.9422962547361 | etot = -50.5142754084516 +89000 ekin = 7.35291960067763 | erot = 12.0715131146599 | epot = -69.9387081257095 | etot = -50.5142754103719 +90000 ekin = 7.37292152740792 | erot = 12.0742094418178 | epot = -69.9614063812379 | etot = -50.5142754120122 +91000 ekin = 7.42677225769639 | erot = 12.0445134023064 | epot = -69.9855610731053 | etot = -50.5142754131025 +92000 ekin = 7.49195579980711 | erot = 11.9883651963225 | epot = -69.9945964096581 | etot = -50.5142754135285 +93000 ekin = 7.55030810819686 | erot = 11.9173535388133 | epot = -69.9819370603461 | etot = -50.5142754133359 +94000 ekin = 7.58924049100661 | erot = 11.8468330690203 | epot = -69.9503489726995 | etot = -50.5142754126726 +95000 ekin = 7.6020025204481 | erot = 11.7936183338065 | epot = -69.9098962660033 | etot = -50.5142754117487 +96000 ekin = 7.58730388646345 | erot = 11.7732310350296 | epot = -69.8748103322612 | etot = -50.5142754107681 +97000 ekin = 7.54854000456008 | erot = 11.7975124404598 | epot = -69.8603278549292 | etot = -50.5142754099092 +98000 ekin = 7.49272694028245 | erot = 11.8729196687565 | epot = -69.8799220183582 | etot = -50.5142754093192 +99000 ekin = 7.4291494757019 | erot = 11.9995813313698 | epot = -69.9430062161875 | etot = -50.5142754091158 +100000 ekin = 7.36773967938524 | erot = 12.1710710801622 | epot = -70.0530861689363 | etot = -50.5142754093889 +101000 ekin = 7.31732397084039 | erot = 12.3748173436258 | epot = -70.2064167246486 | etot = -50.5142754101824 +102000 ekin = 7.28403638324999 | erot = 12.5931097957223 | epot = -70.3914215904351 | etot = -50.5142754114629 +103000 ekin = 7.27028672218544 | erot = 12.8047065613041 | epot = -70.5892686965879 | etot = -50.5142754130984 +104000 ekin = 7.27461582345194 | erot = 12.9870305824843 | epot = -70.7759218207906 | etot = -50.5142754148544 +105000 ekin = 7.29256428498991 | erot = 13.1188507799813 | epot = -70.9256904813943 | etot = -50.5142754164232 +106000 ekin = 7.31837884124417 | erot = 13.1831707086961 | epot = -71.0158249674225 | etot = -50.5142754174823 +107000 ekin = 7.34712371511234 | erot = 13.1698989274595 | epot = -71.031298060336 | etot = -50.5142754177642 +108000 ekin = 7.37665826766637 | erot = 13.0778272245795 | epot = -70.9687609093631 | etot = -50.5142754171173 +109000 ekin = 7.4090189086913 | erot = 12.9155349189484 | epot = -70.8388292431721 | etot = -50.5142754155324 +110000 ekin = 7.45094132862665 | erot = 12.7010355373242 | epot = -70.6662522790923 | etot = -50.5142754131415 +111000 ekin = 7.51347081219244 | erot = 12.46020149619 | epot = -70.4879477185786 | etot = -50.5142754101962 +112000 ekin = 7.61074849763088 | erot = 12.2241598717144 | epot = -70.3491837763853 | etot = -50.5142754070401 +113000 ekin = 7.75811427376647 | erot = 12.0259242572139 | epot = -70.2983139350605 | etot = -50.5142754040801 +114000 ekin = 7.96968357180601 | erot = 11.8965473949302 | epot = -70.3805063684906 | etot = -50.5142754017543 +115000 ekin = 8.25649742679397 | erot = 11.8610413387427 | epot = -70.6318141648406 | etot = -50.514275399304 +116000 ekin = 8.62901108799767 | erot = 11.9338020389737 | epot = -71.0770885267353 | etot = -50.5142753997639 +117000 ekin = 9.07979306129225 | erot = 12.11683106496 | epot = -71.7108995279875 | etot = -50.5142754017353 +118000 ekin = 9.58966909201972 | erot = 12.3984864178258 | epot = -72.5024309149985 | etot = -50.5142754051531 +119000 ekin = 10.1306989356929 | erot = 12.7538188996439 | epot = -73.3987932450652 | etot = -50.5142754097284 +120000 ekin = 10.6681502559762 | erot = 13.1469968867685 | epot = -74.3294225577253 | etot = -50.5142754149806 +121000 ekin = 11.1636445520073 | erot = 13.5354730446192 | epot = -75.2133930169272 | etot = -50.5142754203007 +122000 ekin = 11.57897975496 | erot = 13.8753321908141 | epot = -75.9685873708298 | etot = -50.5142754250557 +123000 ekin = 11.8800282928193 | erot = 14.1269962436853 | epot = -76.5212999651875 | etot = -50.514275428683 +124000 ekin = 12.0401500514962 | erot = 14.2603474738997 | epot = -76.8147729561754 | etot = -50.5142754307795 +125000 ekin = 12.0426917567921 | erot = 14.2584040043223 | epot = -76.815371192273 | etot = -50.5142754311586 +126000 ekin = 11.8823151169337 | erot = 14.1189492121683 | epot = -76.515539758965 | etot = -50.5142754298629 +127000 ekin = 11.5650853952491 | erot = 13.8539357927793 | epot = -75.9332966151679 | etot = -50.5142754271395 +128000 ekin = 11.1074426377048 | erot = 13.4869506143901 | epot = -75.1086686754654 | etot = -50.5142754233705 +129000 ekin = 10.5343384717472 | erot = 13.0494015453623 | epot = -74.0980154361035 | etot = -50.514275418994 +130000 ekin = 9.87690872398879 | erot = 12.576259576003 | epot = -72.9674437144207 | etot = -50.514275414429 +131000 ekin = 9.17004712474199 | erot = 12.1021279223485 | epot = -71.786450457109 | etot = -50.5142754100185 +132000 ekin = 8.45013853634169 | erot = 11.6581576779292 | epot = -70.6225716202876 | etot = -50.5142754060167 +133000 ekin = 7.75306702335596 | erot = 11.2700074959997 | epot = -69.5373499219504 | etot = -50.5142754025948 +134000 ekin = 7.11230829826017 | erot = 10.9564870021547 | epot = -68.5830707008175 | etot = -50.5142754004026 +135000 ekin = 6.55612439193967 | erot = 10.7277682649122 | epot = -67.7981680553166 | etot = -50.5142753984647 +136000 ekin = 6.10819187150001 | erot = 10.5892176988517 | epot = -67.2116849676778 | etot = -50.5142753973261 +137000 ekin = 5.78608197421734 | erot = 10.540520502847 | epot = -66.8408778740815 | etot = -50.5142753970172 +138000 ekin = 5.60007006615131 | erot = 10.5757913350062 | epot = -66.6901367986762 | etot = -50.5142753975188 +139000 ekin = 5.55268795111527 | erot = 10.6843332994592 | epot = -66.7512966493219 | etot = -50.5142753987475 +140000 ekin = 5.63899580381771 | erot = 10.8516980543445 | epot = -67.0049692587037 | etot = -50.5142754005415 +141000 ekin = 5.84764919447451 | erot = 11.0611136462019 | epot = -67.4230382433434 | etot = -50.514275402667 +142000 ekin = 6.16264005598639 | erot = 11.2952393652934 | epot = -67.972154826137 | etot = -50.5142754048573 +143000 ekin = 6.5653968006486 | erot = 11.5380449116321 | epot = -68.617717119148 | etot = -50.5142754068674 +144000 ekin = 7.03681705533494 | erot = 11.7764583665014 | epot = -69.3275508303656 | etot = -50.5142754085292 +145000 ekin = 7.55883117515757 | erot = 12.0018872087109 | epot = -70.0749937935651 | etot = -50.5142754096967 +146000 ekin = 8.11525467293274 | erot = 12.2097777634812 | epot = -70.8393078470392 | etot = -50.5142754106253 +147000 ekin = 8.69187535303672 | erot = 12.39798317829 | epot = -71.60413394269 | etot = -50.5142754113633 +148000 ekin = 9.27596343937889 | erot = 12.5659623821103 | epot = -72.3562012335808 | etot = -50.5142754120916 +149000 ekin = 9.85549786713737 | erot = 12.7129927814354 | epot = -73.0827660615428 | etot = -50.51427541297 +150000 ekin = 10.4183967686482 | erot = 12.836669784577 | epot = -73.7693419673228 | etot = -50.5142754140976 +151000 ekin = 10.9519669544066 | erot = 12.9320291475734 | epot = -74.3982715174713 | etot = -50.5142754154914 +152000 ekin = 11.442682517049 | erot = 12.9914579844176 | epot = -74.9484159185612 | etot = -50.5142754170946 +153000 ekin = 11.876317648688 | erot = 13.0054164817462 | epot = -75.3960095492277 | etot = -50.5142754187935 +154000 ekin = 12.2384007603464 | erot = 12.9636415213689 | epot = -75.7163177021566 | etot = -50.5142754204413 +155000 ekin = 12.5149348410738 | erot = 12.8565997645015 | epot = -75.8858100274538 | etot = -50.5142754218785 +156000 ekin = 12.6933342582489 | erot = 12.6769330808822 | epot = -75.884542762078 | etot = -50.5142754229468 +157000 ekin = 12.7635394773931 | erot = 12.420726561961 | epot = -75.6985414628473 | etot = -50.5142754234931 +158000 ekin = 12.7192609300237 | erot = 12.0885427176422 | epot = -75.3220790710396 | etot = -50.5142754233736 +159000 ekin = 12.5592455089106 | erot = 11.6862409532775 | epot = -74.7597618846574 | etot = -50.5142754224692 +160000 ekin = 12.2883544579957 | erot = 11.2255943810308 | epot = -74.0282242597327 | etot = -50.5142754207062 +161000 ekin = 11.918138868909 | erot = 10.724624857561 | epot = -73.1570391445678 | etot = -50.5142754180978 +162000 ekin = 11.4665846354855 | erot = 10.2074983581299 | epot = -72.1883584083807 | etot = -50.5142754147653 +163000 ekin = 10.9568419276705 | erot = 9.70380592719131 | epot = -71.174923265813 | etot = -50.5142754109511 +164000 ekin = 10.4150382817266 | erot = 9.24702033764171 | epot = -70.1763340263567 | etot = -50.5142754069884 +165000 ekin = 9.86757905055595 | erot = 8.87218491764885 | epot = -69.2540393714494 | etot = -50.5142754032446 +166000 ekin = 9.33851143761076 | erot = 8.61303477785208 | epot = -68.4658216155234 | etot = -50.5142754000605 +167000 ekin = 8.84748730504149 | erot = 8.49893907243685 | epot = -67.860701775172 | etot = -50.5142753976936 +168000 ekin = 8.40864571542297 | erot = 8.55215074312129 | epot = -67.4750718548273 | etot = -50.514275396283 +169000 ekin = 8.03045700864833 | erot = 8.78581375895565 | epot = -67.3305461634521 | etot = -50.5142753958481 +170000 ekin = 7.71636101684879 | erot = 9.20299038162967 | epot = -67.4336267947965 | etot = -50.514275396318 +171000 ekin = 7.46715080109661 | erot = 9.79683187833261 | epot = -67.7782580760367 | etot = -50.5142753966075 +172000 ekin = 7.28585658179809 | erot = 10.55063278227 | epot = -68.3507647629919 | etot = -50.5142753989238 +173000 ekin = 7.16416011926193 | erot = 11.4382460333909 | epot = -69.1166815542996 | etot = -50.5142754016467 +174000 ekin = 7.09132968419341 | erot = 12.4279054681617 | epot = -70.0335105569871 | etot = -50.514275404632 +175000 ekin = 7.05634491974643 | erot = 13.4842000875635 | epot = -71.0548204150769 | etot = -50.514275407767 +176000 ekin = 7.0481562278597 | erot = 14.5697180479998 | epot = -72.1321496868112 | etot = -50.5142754109517 +177000 ekin = 7.05589089928317 | erot = 15.6465151520291 | epot = -73.2166814653897 | etot = -50.5142754140774 +178000 ekin = 7.06870996384056 | erot = 16.6778391096173 | epot = -74.2608244904867 | etot = -50.5142754170288 +179000 ekin = 7.07565875636382 | erot = 17.6303035880058 | epot = -75.2202377640007 | etot = -50.5142754196311 +180000 ekin = 7.0664071847183 | erot = 18.4755802360983 | epot = -76.0562628425558 | etot = -50.5142754217392 +181000 ekin = 7.03211004009772 | erot = 19.1916515774742 | epot = -76.7380370407757 | etot = -50.5142754232038 +182000 ekin = 6.96555336525017 | erot = 19.7646727182893 | epot = -77.244501509119 | etot = -50.5142754255795 +183000 ekin = 6.86135102663297 | erot = 20.1806311279203 | epot = -77.5562575806605 | etot = -50.5142754261072 +184000 ekin = 6.71513119692767 | erot = 20.4321176363582 | epot = -77.6615242591401 | etot = -50.5142754258542 +185000 ekin = 6.52573507255851 | erot = 20.5251927864042 | epot = -77.5652032838349 | etot = -50.5142754248723 +186000 ekin = 6.29640349453673 | erot = 20.4725850987712 | epot = -77.2832640165617 | etot = -50.5142754232538 +187000 ekin = 6.03524835634356 | erot = 20.2918463237092 | epot = -76.8413701011661 | etot = -50.5142754211133 +188000 ekin = 5.75534624813166 | erot = 20.003513474993 | epot = -76.2731351417078 | etot = -50.5142754185832 +189000 ekin = 5.47428677235272 | erot = 19.6288299760678 | epot = -75.6173921644527 | etot = -50.5142754160321 +190000 ekin = 5.21304528645313 | erot = 19.1884702895166 | epot = -74.9157909892296 | etot = -50.5142754132598 +191000 ekin = 4.99413978963151 | erot = 18.702982729212 | epot = -74.2113979294843 | etot = -50.5142754106408 +192000 ekin = 4.83931815322758 | erot = 18.1912747809759 | epot = -73.5448683425759 | etot = -50.5142754083724 +193000 ekin = 4.76714699157891 | erot = 17.6700691054191 | epot = -72.9514915036064 | etot = -50.5142754066084 +194000 ekin = 4.79094358958821 | erot = 17.1536396953286 | epot = -72.458858690352 | etot = -50.5142754054352 +195000 ekin = 4.91743571189862 | erot = 16.6538363084265 | epot = -72.0855474251817 | etot = -50.5142754048565 +196000 ekin = 5.14635650996878 | erot = 16.1803427452313 | epot = -71.8409746600075 | etot = -50.5142754048074 +197000 ekin = 5.47095769373928 | erot = 15.7410432599948 | epot = -71.7262763589174 | etot = -50.5142754051834 +198000 ekin = 5.87922858421923 | erot = 15.3423400565289 | epot = -71.7358440466121 | etot = -50.514275405864 +199000 ekin = 6.35549663143462 | erot = 14.9892917891109 | epot = -71.8590638272921 | etot = -50.5142754067466 +200000 ekin = 6.88207586328326 | erot = 14.6855189973288 | epot = -72.0818702683696 | etot = -50.5142754077575 +201000 ekin = 7.44070643689874 | erot = 14.4329169816363 | epot = -72.3878988273873 | etot = -50.5142754088523 +202000 ekin = 8.01364908712218 | erot = 14.2312922772059 | epot = -72.7592167743344 | etot = -50.5142754100063 +203000 ekin = 8.58441531263097 | erot = 14.0780678440262 | epot = -73.17675856786 | etot = -50.5142754112029 +204000 ekin = 9.13819316346958 | erot = 13.9681780326739 | epot = -73.6206466085646 | etot = -50.5142754124211 +205000 ekin = 9.66205791777009 | erot = 13.8942152360353 | epot = -74.0705485674259 | etot = -50.5142754136206 +206000 ekin = 10.1450467911539 | erot = 13.8468542669205 | epot = -74.5061764728695 | etot = -50.5142754147951 +207000 ekin = 10.578144322819 | erot = 13.8152589579907 | epot = -74.9076786967 | etot = -50.5142754158903 +208000 ekin = 10.9541942360309 | erot = 13.7878179109834 | epot = -75.2562875638894 | etot = -50.5142754168752 +209000 ekin = 11.267746303547 | erot = 13.7528525924427 | epot = -75.5348743137162 | etot = -50.5142754177265 +210000 ekin = 11.5148381182812 | erot = 13.6992490106689 | epot = -75.7283625473776 | etot = -50.5142754184275 +211000 ekin = 11.6927279463081 | erot = 13.6170543238074 | epot = -75.8240576890816 | etot = -50.514275418966 +212000 ekin = 11.7996107409516 | erot = 13.498093858938 | epot = -75.8119800191621 | etot = -50.5142754192725 +213000 ekin = 11.8343576841801 | erot = 13.3367031669193 | epot = -75.6853362705959 | etot = -50.5142754194966 +214000 ekin = 11.7963237462734 | erot = 13.1291697339434 | epot = -75.4397688997496 | etot = -50.5142754195328 +215000 ekin = 11.6852668694872 | erot = 12.8744302846878 | epot = -75.0739725735764 | etot = -50.5142754194014 +216000 ekin = 11.5014303659807 | erot = 12.5741401329479 | epot = -74.5898459180401 | etot = -50.5142754191115 +217000 ekin = 11.2458820823716 | erot = 12.2323072888257 | epot = -73.9924647898439 | etot = -50.5142754186465 +218000 ekin = 10.9212463786247 | erot = 11.8549524898053 | epot = -73.2904742863556 | etot = -50.5142754179256 +219000 ekin = 10.5329607071043 | erot = 11.4501226259863 | epot = -72.49735874987 | etot = -50.5142754167794 +220000 ekin = 10.0910611337993 | erot = 11.0285507859451 | epot = -71.6338873347152 | etot = -50.5142754149708 +221000 ekin = 9.61219796243707 | erot = 10.6049025440469 | epot = -70.7313759187676 | etot = -50.5142754122836 +222000 ekin = 9.12115937360899 | erot = 10.1989791085947 | epot = -69.8344138908813 | etot = -50.5142754086776 +223000 ekin = 8.65086680646765 | erot = 9.83578310548162 | epot = -69.0009253163756 | etot = -50.5142754044263 +224000 ekin = 8.23994052342008 | erot = 9.54342912562565 | epot = -68.2976450492017 | etot = -50.5142754001559 +225000 ekin = 7.92770828800231 | erot = 9.34870111081527 | epot = -67.790684795513 | etot = -50.5142753966955 +226000 ekin = 7.74769423456926 | erot = 9.27124602945026 | epot = -67.5332156588649 | etot = -50.5142753948454 +227000 ekin = 7.72151333456996 | erot = 9.31824720259745 | epot = -67.5540359321277 | etot = -50.5142753949603 +228000 ekin = 7.85509348312393 | erot = 9.48230636778553 | epot = -67.8516752474347 | etot = -50.5142753965252 +229000 ekin = 8.13704792668027 | erot = 9.74526659084784 | epot = -68.3965899178475 | etot = -50.5142754003194 +230000 ekin = 8.54211975827155 | erot = 10.0762112157464 | epot = -69.1326063789161 | etot = -50.5142754048981 +231000 ekin = 9.03730612207738 | erot = 10.4369573689889 | epot = -69.9885389005795 | etot = -50.5142754095132 +232000 ekin = 9.58655681927075 | erot = 10.7906593081316 | epot = -70.8914915409884 | etot = -50.514275413586 +233000 ekin = 10.1548693407441 | erot = 11.1065562702284 | epot = -71.7757010277629 | etot = -50.5142754167904 +234000 ekin = 10.7108776684931 | erot = 11.3626339427587 | epot = -72.5877870303017 | etot = -50.51427541905 +235000 ekin = 11.2279915296297 | erot = 11.5461467437169 | epot = -73.2884136938096 | etot = -50.514275420463 +236000 ekin = 11.6845296184674 | erot = 11.6525082369784 | epot = -73.8513132774554 | etot = -50.5142754220096 +237000 ekin = 12.0579257921081 | erot = 11.6840457725791 | epot = -74.2562469873985 | etot = -50.5142754227113 +238000 ekin = 12.3279512217302 | erot = 11.6453539329305 | epot = -74.4875805777159 | etot = -50.5142754230552 +239000 ekin = 12.4822356739968 | erot = 11.5417603171812 | epot = -74.5382714141961 | etot = -50.5142754230181 +240000 ekin = 12.5140319304711 | erot = 11.379840095166 | epot = -74.4081474481419 | etot = -50.5142754225049 +241000 ekin = 12.4234383523727 | erot = 11.1674085806407 | epot = -74.1051223544161 | etot = -50.5142754214027 +242000 ekin = 12.2186033883435 | erot = 10.9138071750489 | epot = -73.6466859829951 | etot = -50.5142754196027 +243000 ekin = 11.9165339535856 | erot = 10.6303079140426 | epot = -73.0611172847464 | etot = -50.5142754171182 +244000 ekin = 11.5429037221891 | erot = 10.3301144758701 | epot = -72.3872936120661 | etot = -50.5142754140069 +245000 ekin = 11.1308004491748 | erot = 10.0279651152891 | epot = -71.6730409749943 | etot = -50.5142754105304 +246000 ekin = 10.7178963481097 | erot = 9.73923384809242 | epot = -70.9714056032644 | etot = -50.5142754070622 +247000 ekin = 10.3421796192254 | erot = 9.47853790668963 | epot = -70.3349929299427 | etot = -50.5142754040277 +248000 ekin = 10.0370371760664 | erot = 9.25823648340019 | epot = -69.8095490613036 | etot = -50.5142754018371 +249000 ekin = 9.8280907904655 | erot = 9.08725211026133 | epot = -69.4296183010337 | etot = -50.5142754003068 +250000 ekin = 9.73018117904164 | erot = 8.96958696148835 | epot = -69.2140435411897 | etot = -50.5142754006597 +251000 ekin = 9.73984053867213 | erot = 8.90312708509179 | epot = -69.1572430257806 | etot = -50.5142754020167 +252000 ekin = 9.84186771029289 | erot = 8.88191102821452 | epot = -69.2380541425514 | etot = -50.514275404044 +253000 ekin = 10.0131035686005 | erot = 8.89763848171348 | epot = -69.4250174566707 | etot = -50.5142754063567 +254000 ekin = 10.2265753155491 | erot = 8.94123900968228 | epot = -69.6820897338549 | etot = -50.5142754086236 +255000 ekin = 10.45524859614 | erot = 9.00423312865248 | epot = -69.9737571353842 | etot = -50.5142754105918 +256000 ekin = 10.6747348456415 | erot = 9.07982990112818 | epot = -70.268840158984 | etot = -50.5142754122143 +257000 ekin = 10.8646942922457 | erot = 9.16274367319601 | epot = -70.541713378885 | etot = -50.5142754134433 +258000 ekin = 11.0093996909144 | erot = 9.24945580314721 | epot = -70.7731309083517 | etot = -50.51427541429 +259000 ekin = 11.0977947702397 | erot = 9.33830301516964 | epot = -70.9503732001625 | etot = -50.5142754147531 +260000 ekin = 11.1234502408058 | erot = 9.42959720861292 | epot = -71.0673228642374 | etot = -50.5142754148187 +261000 ekin = 11.084655311668 | erot = 9.52592259400693 | epot = -71.124853320123 | etot = -50.5142754144481 +262000 ekin = 10.9846383161362 | erot = 9.63253179681783 | epot = -71.1314455270271 | etot = -50.5142754140731 +263000 ekin = 10.8299323585372 | erot = 9.7533788602196 | epot = -71.0975866314648 | etot = -50.5142754127079 +264000 ekin = 10.6322589075993 | erot = 9.8966156177294 | epot = -71.0431499363677 | etot = -50.514275411039 +265000 ekin = 10.4088137866296 | erot = 10.0729935919374 | epot = -70.9960827876166 | etot = -50.5142754090497 +266000 ekin = 10.1805628465598 | erot = 10.2939584250803 | epot = -70.9887966787016 | etot = -50.5142754070615 +267000 ekin = 9.96994974150426 | erot = 10.568881698132 | epot = -71.0531068450869 | etot = -50.5142754054507 +268000 ekin = 9.79794557249715 | erot = 10.9022495131646 | epot = -71.2144704902422 | etot = -50.5142754045805 +269000 ekin = 9.68133719081143 | erot = 11.2909602515369 | epot = -71.4865728471577 | etot = -50.5142754048094 +270000 ekin = 9.62864440995344 | erot = 11.7231927403038 | epot = -71.866112556462 | etot = -50.5142754062048 +271000 ekin = 9.63922421060092 | erot = 12.1783004915324 | epot = -72.3318001107773 | etot = -50.5142754086439 +272000 ekin = 9.70377142417774 | erot = 12.6284925682459 | epot = -72.8465394041826 | etot = -50.514275411759 +273000 ekin = 9.80635112697928 | erot = 13.042480366541 | epot = -73.3631069085454 | etot = -50.5142754150251 +274000 ekin = 9.92762957286286 | erot = 13.390209777472 | epot = -73.8321147682227 | etot = -50.5142754178878 +275000 ekin = 10.0484619807291 | erot = 13.6476466829871 | epot = -74.2103840836088 | etot = -50.5142754198926 +276000 ekin = 10.1529836986356 | erot = 13.8005799704974 | epot = -74.4678390899037 | etot = -50.5142754207707 +277000 ekin = 10.2306208739496 | erot = 13.8468297581948 | epot = -74.5917260525737 | etot = -50.5142754204294 +278000 ekin = 10.2768285154718 | erot = 13.7964170571848 | epot = -74.5875209917331 | etot = -50.5142754190766 +279000 ekin = 10.292688733801 | erot = 13.6696245090782 | epot = -74.4765886598123 | etot = -50.5142754169331 +280000 ekin = 10.2837511614466 | erot = 13.4944463812719 | epot = -74.2924729570573 | etot = -50.5142754143388 +281000 ekin = 10.2584490696369 | erot = 13.3029884943441 | epot = -74.0757129756548 | etot = -50.5142754116738 +282000 ekin = 10.2256707145249 | erot = 13.1261764968031 | epot = -73.8661226217354 | etot = -50.5142754104074 +283000 ekin = 10.1905670824301 | erot = 12.9864505984506 | epot = -73.6912930902137 | etot = -50.5142754093331 +284000 ekin = 10.1551014927861 | erot = 12.8990344596004 | epot = -73.5684113617362 | etot = -50.5142754093497 +285000 ekin = 10.1166174221483 | erot = 12.8680165955304 | epot = -73.4989094281415 | etot = -50.5142754104629 +286000 ekin = 10.0677495873413 | erot = 12.8863469806728 | epot = -73.4683719803678 | etot = -50.5142754123536 +287000 ekin = 9.99824250893388 | erot = 12.9388664872157 | epot = -73.4513844104809 | etot = -50.5142754143313 +288000 ekin = 9.89878072361537 | erot = 13.0083713387393 | epot = -73.4214274778763 | etot = -50.5142754155217 +289000 ekin = 9.76588531823529 | erot = 13.0828123958633 | epot = -73.3629731293734 | etot = -50.5142754152748 +290000 ekin = 9.60570842713735 | erot = 13.1602378251772 | epot = -73.2802216658703 | etot = -50.5142754135558 +291000 ekin = 9.43434667886824 | erot = 13.2486965863646 | epot = -73.1973186762419 | etot = -50.5142754110091 +292000 ekin = 9.27394835180399 | erot = 13.3611401460295 | epot = -73.149363906408 | etot = -50.5142754085745 +293000 ekin = 9.14636730713574 | erot = 13.5082961118596 | epot = -73.1689388261818 | etot = -50.5142754071864 +294000 ekin = 9.06768252918411 | erot = 13.6923254511146 | epot = -73.2742833874151 | etot = -50.5142754071164 +295000 ekin = 9.04532028964211 | erot = 13.9047980939001 | epot = -73.4643937919225 | etot = -50.5142754083803 +296000 ekin = 9.0768551421693 | erot = 14.1273095688262 | epot = -73.7184401215824 | etot = -50.5142754105869 +297000 ekin = 9.15243484563929 | erot = 14.3349675764939 | epot = -74.0016778353864 | etot = -50.5142754132531 +298000 ekin = 9.25735642260995 | erot = 14.500914426713 | epot = -74.2725462652362 | etot = -50.5142754159133 +299000 ekin = 9.37408501219885 | erot = 14.6008610261537 | epot = -74.489221456686 | etot = -50.5142754183334 +300000 ekin = 9.48403035595343 | erot = 14.6171008231079 | epot = -74.615406599053 | etot = -50.5142754199917 +301000 ekin = 9.56941047832991 | erot = 14.5422411099636 | epot = -74.6259270092322 | etot = -50.5142754209387 +302000 ekin = 9.61327914963389 | erot = 14.3787237130325 | epot = -74.5062782840224 | etot = -50.5142754213561 +303000 ekin = 9.60019007969739 | erot = 14.1333232517923 | epot = -74.2477887542843 | etot = -50.5142754227947 +304000 ekin = 9.51663443757167 | erot = 13.8077649609075 | epot = -73.838674821887 | etot = -50.5142754234078 +305000 ekin = 9.35052324456253 | erot = 13.4126572581698 | epot = -73.2774559258063 | etot = -50.5142754230739 +306000 ekin = 9.09238614806705 | erot = 12.9580617085539 | epot = -72.5647232811224 | etot = -50.5142754245015 +307000 ekin = 8.73005981827426 | erot = 12.4440345689956 | epot = -71.6883698129583 | etot = -50.5142754256884 +308000 ekin = 8.2566413338506 | erot = 11.8703174730668 | epot = -70.6412342327939 | etot = -50.5142754258766 +309000 ekin = 7.68019887869211 | erot = 11.2440321634468 | epot = -69.4385064478104 | etot = -50.5142754056715 +310000 ekin = 6.10737245369119 | erot = 10.0022284148685 | epot = -66.623875833735 | etot = -50.5142749651753 +311000 ekin = 6.5051663128486 | erot = 8.43886202714501 | epot = -65.4583031837961 | etot = -50.5142748438025 +312000 ekin = 8.70116484242897 | erot = 7.89328716556537 | epot = -67.1087266850311 | etot = -50.5142746770368 +313000 ekin = 8.86124124005507 | erot = 7.60650277386477 | epot = -66.9820187090015 | etot = -50.5142746950817 +314000 ekin = 8.9837585532943 | erot = 7.42590866136506 | epot = -66.9239419073517 | etot = -50.5142746926924 +315000 ekin = 9.08224545795615 | erot = 7.35030056649057 | epot = -66.9468207149345 | etot = -50.5142746904878 +316000 ekin = 9.18875804711078 | erot = 7.37458538818198 | epot = -67.0776181243832 | etot = -50.5142746890904 +317000 ekin = 9.33052371805415 | erot = 7.48774538837777 | epot = -67.3325437958112 | etot = -50.5142746893793 +318000 ekin = 9.51917570867462 | erot = 7.66478668187673 | epot = -67.6982370815964 | etot = -50.514274691045 +319000 ekin = 9.75242332649075 | erot = 7.87397921140501 | epot = -68.1406772315358 | etot = -50.51427469364 +320000 ekin = 10.0191832997552 | erot = 8.08576089652675 | epot = -68.6192188931126 | etot = -50.5142746968307 +321000 ekin = 10.2991596304388 | erot = 8.27181002887634 | epot = -69.0852443594277 | etot = -50.5142747001126 +322000 ekin = 10.5668594668861 | erot = 8.408368577092 | epot = -69.489502746865 | etot = -50.5142747028869 +323000 ekin = 10.796786721459 | erot = 8.47975301095049 | epot = -69.7908144356649 | etot = -50.5142747032554 +324000 ekin = 10.9735635054971 | erot = 8.48122286685502 | epot = -69.9690610761869 | etot = -50.5142747038348 +325000 ekin = 11.0878819432255 | erot = 8.419517756764 | epot = -70.0216744028044 | etot = -50.5142747028149 +326000 ekin = 11.1347107227786 | erot = 8.31335610181585 | epot = -69.9623415249752 | etot = -50.5142747003808 +327000 ekin = 11.1183799650528 | erot = 8.19353318203581 | epot = -69.826187844116 | etot = -50.5142746970274 +328000 ekin = 11.0497327326459 | erot = 8.09852253417839 | epot = -69.6625299601774 | etot = -50.5142746933531 +329000 ekin = 10.9426003402474 | erot = 8.06872590414686 | epot = -69.5256009343292 | etot = -50.5142746899349 +330000 ekin = 10.810605763641 | erot = 8.14099901902899 | epot = -69.4658794698995 | etot = -50.5142746872296 +331000 ekin = 10.6649041616609 | erot = 8.34394296354449 | epot = -69.5231218107328 | etot = -50.5142746855274 +332000 ekin = 10.5130013374362 | erot = 8.69446319291525 | epot = -69.7217392153205 | etot = -50.514274684969 +333000 ekin = 10.3584993437548 | erot = 9.19578452270849 | epot = -70.0685585520209 | etot = -50.5142746855576 +334000 ekin = 10.2015206738985 | erot = 9.83691053813426 | epot = -70.5527058992161 | etot = -50.5142746871833 +335000 ekin = 10.0395335916263 | erot = 10.5934602800294 | epot = -71.147268561303 | etot = -50.5142746896473 +336000 ekin = 9.86837013788818 | erot = 11.4297871185481 | epot = -71.8124319491111 | etot = -50.5142746926749 +337000 ekin = 9.68329052893795 | erot = 12.3021498009575 | epot = -72.4997150262758 | etot = -50.5142746963803 +338000 ekin = 9.47975699830538 | erot = 13.1586156684124 | epot = -73.1526473662277 | etot = -50.51427469951 +339000 ekin = 9.25386163519372 | erot = 13.9501138811508 | epot = -73.7182502184446 | etot = -50.5142747021 +340000 ekin = 9.00411247048268 | erot = 14.6361003739348 | epot = -74.1544875483472 | etot = -50.5142747039298 +341000 ekin = 8.73210815870434 | erot = 15.1850150670287 | epot = -74.4313979306224 | etot = -50.5142747048893 +342000 ekin = 8.44257602319506 | erot = 15.5760933936523 | epot = -74.5329441218175 | etot = -50.5142747049702 +343000 ekin = 8.14306068342756 | erot = 15.7999489751153 | epot = -74.4572843627835 | etot = -50.5142747042406 +344000 ekin = 7.84335230650732 | erot = 15.8582017889364 | epot = -74.2158287982538 | etot = -50.5142747028101 +345000 ekin = 7.5547615812519 | erot = 15.7625218310119 | epot = -73.8315581130675 | etot = -50.5142747008037 +346000 ekin = 7.28933152868289 | erot = 15.533392267927 | epot = -73.3369984949627 | etot = -50.5142746983528 +347000 ekin = 7.05903031454608 | erot = 15.1987186623156 | epot = -72.7720236724633 | etot = -50.5142746956016 +348000 ekin = 6.87492348116728 | erot = 14.7922321909677 | epot = -72.1814303648504 | etot = -50.5142746927155 +349000 ekin = 6.74631360359056 | erot = 14.3515585684899 | epot = -71.6121468619725 | etot = -50.514274689892 +350000 ekin = 6.67986669458013 | erot = 13.915872783233 | epot = -71.1100141651616 | etot = -50.5142746873485 +351000 ekin = 6.67881215223173 | erot = 13.5231979607082 | epot = -70.716284798246 | etot = -50.514274685306 +352000 ekin = 6.7423300232361 | erot = 13.2075061614837 | epot = -70.4641108686885 | etot = -50.5142746839688 +353000 ekin = 6.86523168134182 | erot = 12.9958314200866 | epot = -70.3753377849371 | etot = -50.5142746835087 +354000 ekin = 7.03799439993387 | erot = 12.9056193290539 | epot = -70.4578884130311 | etot = -50.5142746840433 +355000 ekin = 7.24717151817794 | erot = 12.9425723794776 | epot = -70.7040185832753 | etot = -50.5142746856198 +356000 ekin = 7.47618779746083 | erot = 13.0993511153042 | epot = -71.0898136009401 | etot = -50.514274688175 +357000 ekin = 7.70655379467168 | erot = 13.3555627807384 | epot = -71.57639126692 | etot = -50.5142746915099 +358000 ekin = 7.91949851740391 | erot = 13.6794128875227 | epot = -72.1131861002092 | etot = -50.5142746952826 +359000 ekin = 8.09792001679416 | erot = 14.031112267177 | epot = -72.6433069830211 | etot = -50.51427469905 +360000 ekin = 8.22841418972718 | erot = 14.3676693799643 | epot = -73.1103582720313 | etot = -50.5142747023399 +361000 ekin = 8.30307067049243 | erot = 14.6487380645349 | epot = -73.466083439054 | etot = -50.5142747040266 +362000 ekin = 8.32057496602366 | erot = 14.8452541250526 | epot = -73.6801037963561 | etot = -50.5142747052799 +363000 ekin = 8.2859663742638 | erot = 14.9355049198 | epot = -73.7357459994538 | etot = -50.5142747053901 +364000 ekin = 8.21051030664383 | erot = 14.9080133757005 | epot = -73.6327983867829 | etot = -50.5142747044385 +365000 ekin = 8.11062074728132 | erot = 14.762328602042 | epot = -73.3872240519731 | etot = -50.5142747026498 +366000 ekin = 8.00603056267545 | erot = 14.5073568469437 | epot = -73.0276621099691 | etot = -50.5142747003499 +367000 ekin = 7.91744023303304 | erot = 14.1587217212047 | epot = -72.5904366521402 | etot = -50.5142746979025 +368000 ekin = 7.86392049103739 | erot = 13.7358279103936 | epot = -72.1140230970701 | etot = -50.5142746956391 +369000 ekin = 7.86042077698536 | erot = 13.2593035824046 | epot = -71.6339990531952 | etot = -50.5142746938053 +370000 ekin = 7.91575681907929 | erot = 12.7493098978033 | epot = -71.1793414094053 | etot = -50.5142746925228 +371000 ekin = 8.03141765157836 | erot = 12.2248825990312 | epot = -70.7705749423984 | etot = -50.5142746917889 +372000 ekin = 8.20143448680258 | erot = 11.7041154007118 | epot = -70.4198245790145 | etot = -50.5142746915002 +373000 ekin = 8.41338088913735 | erot = 11.2047322599996 | epot = -70.1323878406344 | etot = -50.5142746914974 +374000 ekin = 8.65035651213676 | erot = 10.7445296546632 | epot = -69.9091608584076 | etot = -50.5142746916076 +375000 ekin = 8.89361463866963 | erot = 10.3413213234497 | epot = -69.7492106538015 | etot = -50.5142746916822 +376000 ekin = 9.12537144360732 | erot = 10.0122766242425 | epot = -69.6519227594738 | etot = -50.5142746916241 +377000 ekin = 9.33127044536848 | erot = 9.77273697836932 | epot = -69.6182821151585 | etot = -50.5142746914207 +378000 ekin = 9.50196666765835 | erot = 9.6346566547718 | epot = -69.6508980135944 | etot = -50.5142746911643 +379000 ekin = 9.6334164787518 | erot = 9.60484799639418 | epot = -69.7525391669912 | etot = -50.5142746918452 +380000 ekin = 9.72259425988569 | erot = 9.68264926837071 | epot = -69.9195182203355 | etot = -50.5142746920791 +381000 ekin = 9.76882857108948 | erot = 9.85976932386059 | epot = -70.1428725876802 | etot = -50.5142746927302 +382000 ekin = 9.77534265379327 | erot = 10.121676495812 | epot = -70.4112938433523 | etot = -50.514274693747 +383000 ekin = 9.7455308288081 | erot = 10.4488490599567 | epot = -70.7086545836583 | etot = -50.5142746948936 +384000 ekin = 9.68350130857021 | erot = 10.8197410298628 | epot = -71.0175170342861 | etot = -50.5142746958531 +385000 ekin = 9.59541111931104 | erot = 11.2139279084523 | epot = -71.3236137241633 | etot = -50.5142746963999 +386000 ekin = 9.4905123889625 | erot = 11.6142495069926 | epot = -71.6190365924758 | etot = -50.5142746965207 +387000 ekin = 9.38093820530937 | erot = 12.0071365317809 | epot = -71.9023494335283 | etot = -50.5142746964381 +388000 ekin = 9.27994371661227 | erot = 12.3811396839216 | epot = -72.1753580970413 | etot = -50.5142746965074 +389000 ekin = 9.19914674277392 | erot = 12.7246960950178 | epot = -72.4381175345578 | etot = -50.5142746967661 +390000 ekin = 9.14582012535946 | erot = 13.0260688102897 | epot = -72.6861636335684 | etot = -50.5142746979193 +391000 ekin = 9.12133255591663 | erot = 13.2696465843357 | epot = -72.905253839726 | etot = -50.5142746994737 +392000 ekin = 9.12142280937007 | erot = 13.4389248950419 | epot = -73.0746224054154 | etot = -50.5142747010035 +393000 ekin = 9.13817196413012 | erot = 13.521222955008 | epot = -73.1736696211413 | etot = -50.5142747020031 +394000 ekin = 9.16298117432702 | erot = 13.5118244942667 | epot = -73.1890803706433 | etot = -50.5142747020496 +395000 ekin = 9.18964919962726 | erot = 13.4168358877511 | epot = -73.1207597883378 | etot = -50.5142747009594 +396000 ekin = 9.21646132594054 | erot = 13.2536172301688 | epot = -72.9843532549716 | etot = -50.5142746988622 +397000 ekin = 9.24655582003266 | erot = 13.048360781694 | epot = -72.809191297931 | etot = -50.5142746962043 +398000 ekin = 9.28632448603043 | erot = 12.8312285607695 | epot = -72.6318277404429 | etot = -50.514274693643 +399000 ekin = 9.34221312079044 | erot = 12.6300924932621 | epot = -72.4865803059366 | etot = -50.514274691884 +400000 ekin = 9.41686913721225 | erot = 12.4642777025557 | epot = -72.3954215312665 | etot = -50.5142746914986 +401000 ekin = 9.50589901456697 | erot = 12.339766793681 | epot = -72.359940500998 | etot = -50.51427469275 +402000 ekin = 9.59639944966704 | erot = 12.2470917660162 | epot = -72.3577659111742 | etot = -50.514274695491 +403000 ekin = 9.6679598339413 | erot = 12.1626989619724 | epot = -72.3449334950612 | etot = -50.5142746991475 +404000 ekin = 9.6960891301624 | erot = 12.0539804141974 | epot = -72.2643442471814 | etot = -50.5142747028216 +405000 ekin = 9.65743908961946 | erot = 11.8874299823523 | epot = -72.0591437774177 | etot = -50.5142747054459 +406000 ekin = 9.53561319895846 | erot = 11.6383102531971 | epot = -71.6881981582777 | etot = -50.5142747061221 +407000 ekin = 9.32577307304513 | erot = 11.299022005819 | epot = -71.1390697833186 | etot = -50.5142747044545 +408000 ekin = 9.03640922279408 | erot = 10.8830678024713 | epot = -70.4337517259893 | etot = -50.5142747007238 +409000 ekin = 8.68979508354392 | erot = 10.4228266788975 | epot = -69.6268964554528 | etot = -50.5142746930114 +410000 ekin = 7.95602703558056 | erot = 9.99427140585679 | epot = -68.4645730785575 | etot = -50.5142746371202 +411000 ekin = 6.74655524926026 | erot = 10.0270618219302 | epot = -67.2878915398223 | etot = -50.5142744686318 +412000 ekin = 6.77788460766266 | erot = 10.2313763539033 | epot = -67.5235357279859 | etot = -50.51427476642 +413000 ekin = 6.61781746175654 | erot = 9.98416802498682 | epot = -67.1162600910535 | etot = -50.5142746043101 +414000 ekin = 6.49546599326267 | erot = 9.85785035086806 | epot = -66.8675909468791 | etot = -50.5142746027483 +415000 ekin = 6.41727287248189 | erot = 9.86294960525599 | epot = -66.7944970800185 | etot = -50.5142746022807 +416000 ekin = 6.38652270867731 | erot = 10.0017061049828 | epot = -66.9025034163748 | etot = -50.5142746027147 +417000 ekin = 6.40203155332194 | erot = 10.2671783491659 | epot = -67.1834845063777 | etot = -50.5142746038899 +418000 ekin = 6.45904359291291 | erot = 10.6446827914134 | epot = -67.6180009900212 | etot = -50.5142746056949 +419000 ekin = 6.54999227103668 | erot = 11.1128009050092 | epot = -68.177067784059 | etot = -50.5142746080131 +420000 ekin = 6.66500093977822 | erot = 11.6444776666505 | epot = -68.8237532173566 | etot = -50.5142746109279 +421000 ekin = 6.79216043872236 | erot = 12.2064235895613 | epot = -69.5128586425699 | etot = -50.5142746142862 +422000 ekin = 6.91773851390791 | erot = 12.7612933296126 | epot = -70.1933064611733 | etot = -50.5142746176528 +423000 ekin = 7.02685612353035 | erot = 13.2705085058884 | epot = -70.811639250539 | etot = -50.5142746211202 +424000 ekin = 7.10547271092031 | erot = 13.6958822981223 | epot = -71.3156296329499 | etot = -50.5142746239073 +425000 ekin = 7.14257278346378 | erot = 14.00632169569 | epot = -71.6631691046639 | etot = -50.5142746255101 +426000 ekin = 7.13247824794695 | erot = 14.182567951423 | epot = -71.8293208250291 | etot = -50.5142746256592 +427000 ekin = 7.07609741319096 | erot = 14.2196705903081 | epot = -71.8100426279414 | etot = -50.5142746244424 +428000 ekin = 6.98044576832851 | erot = 14.1262798064217 | epot = -71.6210001969978 | etot = -50.5142746222476 +429000 ekin = 6.85670921306898 | erot = 13.9212692789198 | epot = -71.2922531115578 | etot = -50.514274619569 +430000 ekin = 6.7178161305865 | erot = 13.6292889155649 | epot = -70.8613796631804 | etot = -50.5142746170289 +431000 ekin = 6.58365833328562 | erot = 13.2819652495106 | epot = -70.3798981921713 | etot = -50.5142746093751 +432000 ekin = 6.48411075968897 | erot = 12.9190083014608 | epot = -69.9173936698687 | etot = -50.5142746087189 +433000 ekin = 6.41960617893399 | erot = 12.5531167173917 | epot = -69.4869975047748 | etot = -50.5142746084491 +434000 ekin = 6.38738760765608 | erot = 12.1915446818583 | epot = -69.0932068978254 | etot = -50.514274608311 +435000 ekin = 6.38446518067517 | erot = 11.8388548771081 | epot = -68.737594666638 | etot = -50.5142746088547 +436000 ekin = 6.40158771780273 | erot = 11.4934615671543 | epot = -68.4093238934739 | etot = -50.5142746085169 +437000 ekin = 6.43433296981838 | erot = 11.1572008355194 | epot = -68.105808413647 | etot = -50.5142746083092 +438000 ekin = 6.4825204181187 | erot = 10.8339757935709 | epot = -67.830770819852 | etot = -50.5142746081624 +439000 ekin = 6.545777051164 | erot = 10.5262474658465 | epot = -67.586299125274 | etot = -50.5142746082635 +440000 ekin = 6.62343968576481 | erot = 10.2344360683719 | epot = -67.372150362599 | etot = -50.5142746084622 +441000 ekin = 6.71455901736392 | erot = 9.95770655654166 | epot = -67.186540182668 | etot = -50.5142746087624 +442000 ekin = 6.81814800219619 | erot = 9.69459000556991 | epot = -67.0270126167191 | etot = -50.514274608953 +443000 ekin = 6.93320757980693 | erot = 9.44436660476046 | epot = -66.8918487936045 | etot = -50.5142746090371 +444000 ekin = 7.05887283238864 | erot = 9.20812456867572 | epot = -66.7812720099858 | etot = -50.5142746089214 +445000 ekin = 7.19471792125923 | erot = 8.98907069040902 | epot = -66.6980632207423 | etot = -50.514274609074 +446000 ekin = 7.33895516700839 | erot = 8.79147036186794 | epot = -66.6447001377069 | etot = -50.5142746088306 +447000 ekin = 7.49037827520819 | erot = 8.62086071349769 | epot = -66.6255135972071 | etot = -50.5142746085012 +448000 ekin = 7.64865155422971 | erot = 8.48362573467408 | epot = -66.6465518970615 | etot = -50.5142746081577 +449000 ekin = 7.81370578733081 | erot = 8.38592298858039 | epot = -66.7139033838013 | etot = -50.5142746078901 +450000 ekin = 7.98535597597777 | erot = 8.33253518713107 | epot = -66.8321657709217 | etot = -50.5142746078128 +451000 ekin = 8.16298003842074 | erot = 8.32609814440779 | epot = -67.0033527906226 | etot = -50.514274607794 +452000 ekin = 8.3466507570952 | erot = 8.36815837884311 | epot = -67.2290837442261 | etot = -50.5142746082878 +453000 ekin = 8.53368486477846 | erot = 8.45559889748828 | epot = -67.5035583714211 | etot = -50.5142746091544 +454000 ekin = 8.71876659841696 | erot = 8.58149267466793 | epot = -67.8145338834317 | etot = -50.5142746103468 +455000 ekin = 8.8945819788911 | erot = 8.73616891420663 | epot = -68.1450255048469 | etot = -50.5142746117492 +456000 ekin = 9.05263676519526 | erot = 8.9082562334363 | epot = -68.4751676118086 | etot = -50.514274613177 +457000 ekin = 9.1843646819714 | erot = 9.08589966847123 | epot = -68.7845389652288 | etot = -50.5142746147862 +458000 ekin = 9.27987084845008 | erot = 9.25693683995471 | epot = -69.0510823039163 | etot = -50.5142746155115 +459000 ekin = 9.33585675941296 | erot = 9.41397844083731 | epot = -69.2641098158777 | etot = -50.5142746156275 +460000 ekin = 9.35537570855532 | erot = 9.55424544255629 | epot = -69.4238957661776 | etot = -50.514274615066 +461000 ekin = 9.34708447365392 | erot = 9.67952250490561 | epot = -69.5408815924535 | etot = -50.5142746138939 +462000 ekin = 9.3243802842721 | erot = 9.79582203167512 | epot = -69.6344769282729 | etot = -50.5142746123257 +463000 ekin = 9.30338947377823 | erot = 9.91209761435392 | epot = -69.7297616988258 | etot = -50.5142746106937 +464000 ekin = 9.30012223231539 | erot = 10.0380089094863 | epot = -69.8524057511955 | etot = -50.5142746093938 +465000 ekin = 9.32729383498999 | erot = 10.1814090069829 | epot = -70.0229774507359 | etot = -50.514274608763 +466000 ekin = 9.39154918928888 | erot = 10.3458332464665 | epot = -70.2516570448612 | etot = -50.5142746091058 +467000 ekin = 9.49255088766474 | erot = 10.5268619331796 | epot = -70.533687431223 | etot = -50.5142746103787 +468000 ekin = 9.62305221134184 | erot = 10.7128982306239 | epot = -70.8502250543221 | etot = -50.5142746123563 +469000 ekin = 9.77069488361617 | erot = 10.8867837312521 | epot = -71.1717532295517 | etot = -50.5142746146834 +470000 ekin = 9.92089819251635 | erot = 11.0285784794466 | epot = -71.4637512887688 | etot = -50.5142746168058 +471000 ekin = 10.0595176397096 | erot = 11.1206306062868 | epot = -71.6944228643084 | etot = -50.514274618312 +472000 ekin = 10.1754768606445 | erot = 11.1514441165733 | epot = -71.8411955961169 | etot = -50.5142746188991 +473000 ekin = 10.2623030554399 | erot = 11.1187283838251 | epot = -71.8953060577099 | etot = -50.5142746184449 +474000 ekin = 10.3185312147407 | erot = 11.0305455880016 | epot = -71.863351419831 | etot = -50.5142746170887 +475000 ekin = 10.3471799199443 | erot = 10.9051616574109 | epot = -71.7666161922582 | etot = -50.514274614903 +476000 ekin = 10.3546402104888 | erot = 10.7694904205526 | epot = -71.6384052432813 | etot = -50.5142746122399 +477000 ekin = 10.3491629826105 | erot = 10.6559910559185 | epot = -71.5194286481725 | etot = -50.5142746096436 +478000 ekin = 10.337921781539 | erot = 10.5983211038012 | epot = -71.4505174924961 | etot = -50.5142746071558 +479000 ekin = 10.3280283747164 | erot = 10.627726215543 | epot = -71.4700291953174 | etot = -50.5142746050581 +480000 ekin = 10.3254996650161 | erot = 10.770220178018 | epot = -71.6099944467235 | etot = -50.5142746036895 +481000 ekin = 10.333689005961 | erot = 11.0433446243465 | epot = -71.8913082335923 | etot = -50.5142746032848 +482000 ekin = 10.3524366677706 | erot = 11.4540590314586 | epot = -72.3207703030936 | etot = -50.5142746038644 +483000 ekin = 10.3781084074551 | erot = 11.9979341330605 | epot = -72.8903171458628 | etot = -50.5142746053472 +484000 ekin = 10.4042611097702 | erot = 12.6596244417224 | epot = -73.5781601591086 | etot = -50.5142746076159 +485000 ekin = 10.422130263175 | erot = 13.4142029090766 | epot = -74.3506077826652 | etot = -50.5142746104136 +486000 ekin = 10.4218511022112 | erot = 14.2297763892117 | epot = -75.1659021048436 | etot = -50.5142746134207 +487000 ekin = 10.3939548024778 | erot = 15.0707615261254 | epot = -75.9789909449355 | etot = -50.5142746163324 +488000 ekin = 10.3307490466575 | erot = 15.9010699584849 | epot = -76.7460936240768 | etot = -50.5142746189344 +489000 ekin = 10.2272110328707 | erot = 16.6865229089778 | epot = -77.4280085629796 | etot = -50.5142746211311 +490000 ekin = 10.0812183872014 | erot = 17.3962474873302 | epot = -77.9917404974456 | etot = -50.514274622914 +491000 ekin = 9.89313188199908 | erot = 18.0033313049306 | epot = -78.4107378111931 | etot = -50.5142746242634 +492000 ekin = 9.6654854685475 | erot = 18.4853389017442 | epot = -78.6650989960942 | etot = -50.5142746258026 +493000 ekin = 9.40191070800085 | erot = 18.822957378625 | epot = -78.7391427127391 | etot = -50.5142746261132 +494000 ekin = 9.10904774190992 | erot = 19.0062114320334 | epot = -78.6295337996172 | etot = -50.5142746256739 +495000 ekin = 8.79635273331544 | erot = 19.0345219994561 | epot = -78.3451493571934 | etot = -50.5142746244219 +496000 ekin = 8.47610073021421 | erot = 18.916710534202 | epot = -77.9070858868466 | etot = -50.5142746224304 +497000 ekin = 8.16317181355253 | erot = 18.6700073960972 | epot = -77.3474538295807 | etot = -50.5142746199309 +498000 ekin = 7.87402966204092 | erot = 18.3175884261542 | epot = -76.7058927054729 | etot = -50.5142746172778 +499000 ekin = 7.62493759928334 | erot = 17.8851866271532 | epot = -76.0243988412929 | etot = -50.5142746148563 +500000 ekin = 7.42972946260284 | erot = 17.3977376248947 | epot = -75.3417417004674 | etot = -50.5142746129698 +501000 ekin = 7.29767286843092 | erot = 16.8770499285215 | epot = -74.6889974087191 | etot = -50.5142746117667 +502000 ekin = 7.23199528874835 | erot = 16.3411235838521 | epot = -74.0873934838041 | etot = -50.5142746112037 +503000 ekin = 7.2294568198931 | erot = 15.8051011256293 | epot = -73.5488325566161 | etot = -50.5142746110937 +504000 ekin = 7.28103351461533 | erot = 15.2831943565344 | epot = -73.0785024823396 | etot = -50.5142746111899 +505000 ekin = 7.3734766995099 | erot = 14.7905903684857 | epot = -72.6783416792747 | etot = -50.514274611279 +506000 ekin = 7.49135174829073 | erot = 14.3444485240747 | epot = -72.3500748836015 | etot = -50.514274611236 +507000 ekin = 7.61914293605917 | erot = 13.9635506159553 | epot = -72.0969681630553 | etot = -50.5142746110408 +508000 ekin = 7.74307878353069 | erot = 13.6666853268497 | epot = -71.9240387211432 | etot = -50.5142746107627 +509000 ekin = 7.85243073756074 | erot = 13.4701783615022 | epot = -71.8368837096031 | etot = -50.5142746105402 +510000 ekin = 7.94014182641364 | erot = 13.3851098946224 | epot = -71.8395263315817 | etot = -50.5142746105457 +511000 ekin = 8.00274035613055 | erot = 13.4146098330526 | epot = -71.9316248001711 | etot = -50.5142746109879 +512000 ekin = 8.0395947820545 | erot = 13.5514344935062 | epot = -72.1053038876341 | etot = -50.5142746120734 +513000 ekin = 8.05166756792368 | erot = 13.7761589059528 | epot = -72.3421010878503 | etot = -50.5142746139738 +514000 ekin = 8.04007438030379 | erot = 14.0563762260206 | epot = -72.6107252230582 | etot = -50.5142746167337 +515000 ekin = 8.00493220653697 | erot = 14.3476352397647 | epot = -72.866842066471 | etot = -50.5142746201693 +516000 ekin = 7.94508318888167 | erot = 14.5970448959229 | epot = -73.0564027085865 | etot = -50.5142746237819 +517000 ekin = 7.85912630284244 | erot = 14.7501438289481 | epot = -73.1235447585787 | etot = -50.5142746267882 +518000 ekin = 7.74765591027019 | erot = 14.7604748140602 | epot = -73.0224053526558 | etot = -50.5142746283254 +519000 ekin = 7.61585879290972 | erot = 14.5996265098557 | epot = -72.729759930547 | etot = -50.5142746277817 +520000 ekin = 7.47514959111049 | erot = 14.2643892942165 | epot = -72.2538135103992 | etot = -50.5142746250722 +521000 ekin = 7.3427858954286 | erot = 13.7782408541099 | epot = -71.6353013702292 | etot = -50.5142746206907 +522000 ekin = 7.23932626199338 | erot = 13.186596886737 | epot = -70.9401977642411 | etot = -50.5142746155107 +523000 ekin = 7.18476026651542 | erot = 12.5477212482269 | epot = -70.2467561252271 | etot = -50.5142746104847 +524000 ekin = 7.19456043548838 | erot = 11.9223659335438 | epot = -69.6312009754278 | etot = -50.5142746063956 +525000 ekin = 7.27670076772728 | erot = 11.364776816296 | epot = -69.1557521877544 | etot = -50.5142746037311 +526000 ekin = 7.43017656900148 | erot = 10.916445551457 | epot = -68.8608967231426 | etot = -50.5142746026841 +527000 ekin = 7.64507873199521 | erot = 10.6028306905323 | epot = -68.7621840257271 | etot = -50.5142746031996 +528000 ekin = 7.903968747246 | erot = 10.4326201984723 | epot = -68.8508635507675 | etot = -50.5142746050492 +529000 ekin = 8.18416633903625 | erot = 10.3989120257774 | epot = -69.0973529727054 | etot = -50.5142746078918 +530000 ekin = 8.46054142245487 | erot = 10.4817412712473 | epot = -69.4565573050309 | etot = -50.5142746113288 +531000 ekin = 8.70843705756317 | erot = 10.6515092337968 | epot = -69.8742209062976 | etot = -50.5142746149376 +532000 ekin = 8.90640402473529 | erot = 10.8729770964241 | epot = -70.2936557394646 | etot = -50.5142746183052 +533000 ekin = 9.03848560924205 | erot = 11.1095342988599 | epot = -70.6622945291611 | etot = -50.5142746210592 +534000 ekin = 9.09585660970345 | erot = 11.3274354311236 | epot = -70.9375666637225 | etot = -50.5142746228954 +535000 ekin = 9.07769161963111 | erot = 11.4996353903635 | epot = -71.091601633605 | etot = -50.5142746236104 +536000 ekin = 8.99119538622515 | erot = 11.6087805008686 | epot = -71.1142505102317 | etot = -50.5142746231379 +537000 ekin = 8.85079437598598 | erot = 11.6489142180449 | epot = -71.0139832155935 | etot = -50.5142746215626 +538000 ekin = 8.6765582659833 | erot = 11.6255793580357 | epot = -70.8164122431392 | etot = -50.5142746191202 +539000 ekin = 8.49200375591959 | erot = 11.5542615595909 | epot = -70.5605399316766 | etot = -50.514274616166 +540000 ekin = 8.32364695431123 | erot = 11.4574951670801 | epot = -70.2954167347574 | etot = -50.514274613366 +541000 ekin = 8.19487884818575 | erot = 11.359608827198 | epot = -70.0687622862709 | etot = -50.5142746108871 +542000 ekin = 8.12161273118671 | erot = 11.2840420583372 | epot = -69.9199293984392 | etot = -50.5142746089153 +543000 ekin = 8.11471609564917 | erot = 11.251419263744 | epot = -69.8804099670391 | etot = -50.514274607646 +544000 ekin = 8.17908931153307 | erot = 11.2773707849212 | epot = -69.97073470362 | etot = -50.5142746071658 +545000 ekin = 8.3134477050842 | erot = 11.3713535568191 | epot = -70.19907586937 | etot = -50.5142746074667 +546000 ekin = 8.51069467197093 | erot = 11.5363143613317 | epot = -70.561283641793 | etot = -50.5142746084904 +547000 ekin = 8.75865223741738 | erot = 11.7688547419081 | epot = -71.0417815894908 | etot = -50.5142746101653 +548000 ekin = 9.04082699803126 | erot = 12.0581718441651 | epot = -71.6132734556856 | etot = -50.5142746134893 +549000 ekin = 9.33624649606488 | erot = 12.3823696051936 | epot = -72.2328907177767 | etot = -50.5142746165182 +550000 ekin = 9.62129146822335 | erot = 12.7185500786483 | epot = -72.8541161665286 | etot = -50.514274619657 +551000 ekin = 9.87268266799226 | erot = 13.0427912748185 | epot = -73.4297485653088 | etot = -50.514274622498 +552000 ekin = 10.0704190088569 | erot = 13.3329151351563 | epot = -73.91760876859 | etot = -50.5142746245769 +553000 ekin = 10.2009056939709 | erot = 13.5725638576876 | epot = -74.2877441770597 | etot = -50.5142746254013 +554000 ekin = 10.2593644362673 | erot = 13.753510468764 | epot = -74.5271495300454 | etot = -50.5142746250141 +555000 ekin = 10.2514586319024 | erot = 13.8763528095943 | epot = -74.642086064908 | etot = -50.5142746234113 +556000 ekin = 10.1921106932902 | erot = 13.9500978834556 | epot = -74.6564831978708 | etot = -50.514274621125 +557000 ekin = 10.1015652267051 | erot = 13.9882161029565 | epot = -74.6040559485496 | etot = -50.514274618888 +558000 ekin = 9.99991303231137 | erot = 14.0034286779287 | epot = -74.5176163276028 | etot = -50.5142746173627 +559000 ekin = 9.90202983163985 | erot = 14.0033678523314 | epot = -74.4196722999234 | etot = -50.5142746159522 +560000 ekin = 9.81686282987549 | erot = 13.9898208823654 | epot = -74.3209583290848 | etot = -50.5142746168439 +561000 ekin = 9.74012209780934 | erot = 13.9575380153517 | epot = -74.2119347312478 | etot = -50.5142746180867 +562000 ekin = 9.6620224906263 | erot = 13.8995402247318 | epot = -74.0758373340922 | etot = -50.5142746187341 +563000 ekin = 9.57125126716748 | erot = 13.8130745957307 | epot = -73.8986004819466 | etot = -50.5142746190484 +564000 ekin = 9.45733143833862 | erot = 13.704654695706 | epot = -73.6762607520715 | etot = -50.5142746180269 +565000 ekin = 9.31598070794829 | erot = 13.5911188334432 | epot = -73.4213741578346 | etot = -50.514274616443 +566000 ekin = 9.14991861298779 | erot = 13.4939773072412 | epot = -73.1581705345168 | etot = -50.5142746142878 +567000 ekin = 8.96796855714657 | erot = 13.4373000591331 | epot = -72.9195432283005 | etot = -50.5142746120208 +568000 ekin = 8.7829594372782 | erot = 13.4429949208319 | epot = -72.7402289682284 | etot = -50.5142746101183 +569000 ekin = 8.60911084020179 | erot = 13.5261109884158 | epot = -72.6494964375928 | etot = -50.5142746089752 +570000 ekin = 8.45962137973749 | erot = 13.6911409172854 | epot = -72.6650369058558 | etot = -50.5142746088329 +571000 ekin = 8.34502164172794 | erot = 13.9298996508287 | epot = -72.7891959022988 | etot = -50.5142746097421 +572000 ekin = 8.27150053292934 | erot = 14.2179224508898 | epot = -73.0036975966798 | etot = -50.5142746128607 +573000 ekin = 8.24027906059603 | erot = 14.5163717589467 | epot = -73.2709254351682 | etot = -50.5142746156254 +574000 ekin = 8.25076229272267 | erot = 14.7826990353693 | epot = -73.5477359470996 | etot = -50.5142746190076 +575000 ekin = 8.30023045843066 | erot = 14.9695304974766 | epot = -73.7840355777894 | etot = -50.5142746218821 +576000 ekin = 8.38430166795791 | erot = 15.0355677896539 | epot = -73.9341440816768 | etot = -50.514274624065 +577000 ekin = 8.49786330869482 | erot = 14.9506840672696 | epot = -73.9628220011005 | etot = -50.5142746251361 +578000 ekin = 8.63531193622502 | erot = 14.7010752682888 | epot = -73.850661829671 | etot = -50.5142746251572 +579000 ekin = 8.79067648365993 | erot = 14.2898408975128 | epot = -73.5947920052659 | etot = -50.5142746240931 +580000 ekin = 8.95769742193975 | erot = 13.7363251615306 | epot = -73.2082972056757 | etot = -50.5142746222054 +581000 ekin = 9.12997887069792 | erot = 13.0726035152856 | epot = -72.7168570058288 | etot = -50.5142746198453 +582000 ekin = 9.3013160865459 | erot = 12.33811704705 | epot = -72.1537077509286 | etot = -50.5142746173326 +583000 ekin = 9.46624938717203 | erot = 11.5746138602661 | epot = -71.5551378622606 | etot = -50.5142746148224 +584000 ekin = 9.6207249334283 | erot = 10.8222363956333 | epot = -70.9572359416095 | etot = -50.5142746125479 +585000 ekin = 9.76261487023706 | erot = 10.1164678304031 | epot = -70.3933573111274 | etot = -50.5142746104873 +586000 ekin = 9.89186342302125 | erot = 9.48751958029935 | epot = -69.89365761202 | etot = -50.5142746086994 +587000 ekin = 10.0101586280326 | erot = 8.95961455310412 | epot = -69.4840477884181 | etot = -50.5142746072813 +588000 ekin = 10.1201887301652 | erot = 8.55015736409595 | epot = -69.1846207006327 | etot = -50.5142746063715 +589000 ekin = 10.2246599089045 | erot = 8.26863816357674 | epot = -69.0075726786026 | etot = -50.5142746061214 +590000 ekin = 10.3253143811037 | erot = 8.11543769025587 | epot = -68.9550266780011 | etot = -50.5142746066416 +591000 ekin = 10.4222032216619 | erot = 8.08099811673395 | epot = -69.0174759463446 | etot = -50.5142746079488 +592000 ekin = 10.5134337128834 | erot = 8.14599360018953 | epot = -69.1737019229835 | etot = -50.5142746099106 +593000 ekin = 10.5955057544336 | erot = 8.283064817274 | epot = -69.3928451839437 | etot = -50.5142746122361 +594000 ekin = 10.664166235472 | erot = 8.46027689182427 | epot = -69.6387177418309 | etot = -50.5142746145346 +595000 ekin = 10.7154927999701 | erot = 8.64578434326036 | epot = -69.8755517596524 | etot = -50.5142746164219 +596000 ekin = 10.7467872731101 | erot = 8.81255786150283 | epot = -70.0736197522543 | etot = -50.5142746176414 +597000 ekin = 10.7569302190058 | erot = 8.9418786129938 | epot = -70.2130834501162 | etot = -50.5142746181166 +598000 ekin = 10.7466010847388 | erot = 9.02533979252436 | epot = -70.286215495059 | etot = -50.5142746177959 +599000 ekin = 10.7182887695188 | erot = 9.06507906880464 | epot = -70.2976424556078 | etot = -50.5142746172843 +600000 ekin = 10.672048518945 | erot = 9.06844804973257 | epot = -70.254771185201 | etot = -50.5142746165234 +601000 ekin = 10.6072956941507 | erot = 9.04742526342102 | epot = -70.1689955732011 | etot = -50.5142746156294 +602000 ekin = 10.523317820292 | erot = 9.0169128140318 | epot = -70.0545052489643 | etot = -50.5142746146405 +603000 ekin = 10.4199668052728 | erot = 8.99335643429404 | epot = -69.9275978531109 | etot = -50.5142746135441 +604000 ekin = 10.2985732111555 | erot = 8.99387297244101 | epot = -69.806720795907 | etot = -50.5142746123105 +605000 ekin = 10.1627605691658 | erot = 9.03562879916736 | epot = -69.7126639792936 | etot = -50.5142746109604 +606000 ekin = 10.0187545713334 | erot = 9.13500980542037 | epot = -69.668038986373 | etot = -50.5142746096193 +607000 ekin = 9.87474119403181 | erot = 9.30612986571654 | epot = -69.6951456683299 | etot = -50.5142746085815 +608000 ekin = 9.73894032961195 | erot = 9.55815745315492 | epot = -69.8113723910935 | etot = -50.5142746083266 +609000 ekin = 9.61645131103783 | erot = 9.89160474272124 | epot = -70.0223306631113 | etot = -50.5142746093523 +610000 ekin = 9.5056171781604 | erot = 10.2946039754988 | epot = -70.3144957656481 | etot = -50.5142746119889 +611000 ekin = 9.3954819788822 | erot = 10.7408569963305 | epot = -70.6506135912649 | etot = -50.5142746160522 +612000 ekin = 9.2662925120945 | erot = 11.1926279418144 | epot = -70.973195074468 | etot = -50.5142746205591 +613000 ekin = 9.09415007005058 | erot = 11.6098990355031 | epot = -71.2183237296811 | etot = -50.5142746241274 +614000 ekin = 8.85874044725143 | erot = 11.9622145365451 | epot = -71.3352296093756 | etot = -50.5142746255791 +615000 ekin = 8.55082001881919 | erot = 12.2382561373069 | epot = -71.3033507806173 | etot = -50.5142746244912 +616000 ekin = 8.17588836096349 | erot = 12.4480456866457 | epot = -71.1382086690828 | etot = -50.5142746214735 +617000 ekin = 7.75281434572139 | erot = 12.6167254402989 | epot = -70.8838144036714 | etot = -50.5142746176511 +618000 ekin = 7.30914473380256 | erot = 12.7738647630886 | epot = -70.5972841109796 | etot = -50.5142746140884 +619000 ekin = 6.87603930021606 | erot = 12.9445772325016 | epot = -70.3348911438064 | etot = -50.5142746110888 +620000 ekin = 6.48430188504723 | erot = 13.1463744536982 | epot = -70.1449509480468 | etot = -50.5142746093014 +621000 ekin = 6.15889859795081 | erot = 13.3879128346399 | epot = -70.0610860402008 | etot = -50.5142746076101 +622000 ekin = 5.92489751013321 | erot = 13.6734353594434 | epot = -70.1126074758514 | etot = -50.5142746062747 +623000 ekin = 5.80503635923075 | erot = 14.0046748008182 | epot = -70.3239857654232 | etot = -50.5142746053743 +624000 ekin = 5.81685163240501 | erot = 14.3809730724778 | epot = -70.712099310103 | etot = -50.5142746052201 +625000 ekin = 5.96964537892167 | erot = 14.7975194183874 | epot = -71.2814394036006 | etot = -50.5142746062916 +626000 ekin = 6.26099435194084 | erot = 15.2418617554273 | epot = -72.017130716455 | etot = -50.5142746090868 +627000 ekin = 6.6738932401753 | erot = 15.6898147640126 | epot = -72.8779826180815 | etot = -50.5142746138936 +628000 ekin = 7.17593798620921 | erot = 16.1028362030364 | epot = -73.793048809699 | etot = -50.5142746204534 +629000 ekin = 7.72199923900593 | erot = 16.4299438960732 | epot = -74.6662177627498 | etot = -50.5142746276707 +630000 ekin = 8.26123500942268 | erot = 16.6169483753765 | epot = -75.3924580185318 | etot = -50.5142746337326 +631000 ekin = 8.74754840907595 | erot = 16.6224867206 | epot = -75.8843097661928 | etot = -50.5142746365168 +632000 ekin = 9.15004592009959 | erot = 16.4358276586597 | epot = -76.1001482138241 | etot = -50.5142746350648 +633000 ekin = 9.45937080859952 | erot = 16.0853639088732 | epot = -76.0590093468675 | etot = -50.5142746293948 +634000 ekin = 9.68568488530509 | erot = 15.6315739487035 | epot = -75.8315334570811 | etot = -50.5142746230725 +635000 ekin = 9.84580171437236 | erot = 15.1444204261377 | epot = -75.504496757806 | etot = -50.5142746172959 +636000 ekin = 9.95723404956398 | erot = 14.6860802419334 | epot = -75.1575889048537 | etot = -50.5142746133564 +637000 ekin = 10.0323215960548 | erot = 14.2991433337742 | epot = -74.8457395413136 | etot = -50.5142746114847 +638000 ekin = 10.0765624311321 | erot = 14.0046093482991 | epot = -74.595446390619 | etot = -50.5142746111878 +639000 ekin = 10.0902754260215 | erot = 13.8068600166918 | epot = -74.4114100544242 | etot = -50.514274611711 +640000 ekin = 10.0716366459604 | erot = 13.7011883664072 | epot = -74.2870996247318 | etot = -50.5142746123642 +641000 ekin = 10.0195798551368 | erot = 13.6807153270413 | epot = -74.2145697948544 | etot = -50.5142746126763 +642000 ekin = 9.93575791765933 | erot = 13.7411722988918 | epot = -74.1912048289925 | etot = -50.5142746124414 +643000 ekin = 9.82526205664625 | erot = 13.8830736873739 | epot = -74.2226103557399 | etot = -50.5142746117197 +644000 ekin = 9.69609523854418 | erot = 14.1112875028131 | epot = -74.3216573521581 | etot = -50.5142746108008 +645000 ekin = 9.55761878270953 | erot = 14.4322553940584 | epot = -74.5041487878322 | etot = -50.5142746110643 +646000 ekin = 9.41485510299198 | erot = 14.8475477984815 | epot = -74.776677513142 | etot = -50.5142746116685 +647000 ekin = 9.26709768131387 | erot = 15.3482149652823 | epot = -75.1295872603472 | etot = -50.514274613751 +648000 ekin = 9.1097297858088 | erot = 15.9109204654465 | epot = -75.5349248688731 | etot = -50.5142746176179 +649000 ekin = 8.93158145499244 | erot = 16.4937182185173 | epot = -75.939574296553 | etot = -50.5142746230433 +650000 ekin = 8.71657057992121 | erot = 17.0382000588362 | epot = -76.2690452677801 | etot = -50.5142746290227 +651000 ekin = 8.44844851103753 | erot = 17.4793597702855 | epot = -76.4420829151918 | etot = -50.5142746338688 +652000 ekin = 8.11815479200405 | erot = 17.7619704869967 | epot = -76.3943999148395 | etot = -50.5142746358387 +653000 ekin = 7.73114435531169 | erot = 17.8572650854087 | epot = -76.1026840747697 | etot = -50.5142746340493 +654000 ekin = 7.31085494737133 | erot = 17.7714907196874 | epot = -75.5966202960523 | etot = -50.5142746289936 +655000 ekin = 6.89588215319139 | erot = 17.5418067096241 | epot = -74.951963485066 | etot = -50.5142746222505 +656000 ekin = 6.53171010738367 | erot = 17.2224717011365 | epot = -74.2684564241879 | etot = -50.5142746156678 +657000 ekin = 6.26041816783474 | erot = 16.8689320359789 | epot = -73.643624814452 | etot = -50.5142746106384 +658000 ekin = 6.11203041448849 | erot = 16.5262126841505 | epot = -73.1525177064585 | etot = -50.5142746078195 +659000 ekin = 6.0997254061234 | erot = 16.2236488550371 | epot = -72.8376488683904 | etot = -50.5142746072299 +660000 ekin = 6.21938199685465 | erot = 15.9744887375827 | epot = -72.7081453429338 | etot = -50.5142746084964 +661000 ekin = 6.45261911222383 | erot = 15.777787739745 | epot = -72.7446814630937 | etot = -50.5142746111249 +662000 ekin = 6.77168825556789 | erot = 15.6204850253058 | epot = -72.9064478955754 | etot = -50.5142746147016 +663000 ekin = 7.14435819261658 | erot = 15.4785935640266 | epot = -73.1372263756304 | etot = -50.5142746189873 +664000 ekin = 7.5374031718003 | erot = 15.3176852477657 | epot = -73.3693630433878 | etot = -50.5142746238218 +665000 ekin = 7.91836523033286 | erot = 15.0942309146759 | epot = -73.5268707738858 | etot = -50.5142746288771 +666000 ekin = 8.25643498251185 | erot = 14.7603215859669 | epot = -73.5310312018877 | etot = -50.5142746334089 +667000 ekin = 8.5238576488208 | erot = 14.273632013881 | epot = -73.3117642989558 | etot = -50.514274636254 +668000 ekin = 8.69866667320836 | erot = 13.6113201082106 | epot = -72.8242614177151 | etot = -50.5142746362962 +669000 ekin = 8.76804368923968 | erot = 12.782287305141 | epot = -72.0646056274992 | etot = -50.5142746331185 +670000 ekin = 8.7304670676031 | erot = 11.8307777758175 | epot = -71.0755194707617 | etot = -50.5142746273411 +671000 ekin = 8.59524186893238 | erot = 10.8283334362961 | epot = -69.9378499255365 | etot = -50.514274620308 +672000 ekin = 8.37965784967847 | erot = 9.85799241693729 | epot = -68.7519248800222 | etot = -50.5142746134064 +673000 ekin = 8.10529771610488 | erot = 8.99841190538804 | epot = -67.6179842290275 | etot = -50.5142746075346 +674000 ekin = 7.79494136355158 | erot = 8.31372525731535 | epot = -66.6229412238762 | etot = -50.5142746030093 +675000 ekin = 7.47060107992272 | erot = 7.85026883553715 | epot = -65.8351445152227 | etot = -50.5142745997628 +676000 ekin = 7.15246577752653 | erot = 7.6378972626801 | epot = -65.304637637805 | etot = -50.5142745975984 +677000 ekin = 6.85830618372447 | erot = 7.6928216818834 | epot = -65.065402461981 | etot = -50.5142745963731 +678000 ekin = 6.60298755763437 | erot = 8.01973470911737 | epot = -65.1369968628411 | etot = -50.5142745960894 +679000 ekin = 6.39787215418156 | erot = 8.61208125098986 | epot = -65.5242280021012 | etot = -50.5142745969297 +680000 ekin = 6.2499813420978 | erot = 9.45011609591134 | epot = -66.214372037256 | etot = -50.5142745992468 +681000 ekin = 6.16088982575084 | erot = 10.4969757469227 | epot = -67.1721401761583 | etot = -50.5142746034848 +682000 ekin = 6.12554393407759 | erot = 11.6937893201324 | epot = -68.3336078641875 | etot = -50.5142746099775 +683000 ekin = 6.13157359397284 | erot = 12.9561475536238 | epot = -69.6019957662153 | etot = -50.5142746186187 +684000 ekin = 6.16005916025885 | erot = 14.1756931639 | epot = -70.8500269526455 | etot = -50.5142746284866 +685000 ekin = 6.18869173788201 | erot = 15.2307522948657 | epot = -71.9337186705026 | etot = -50.5142746377548 +686000 ekin = 6.19732878110429 | erot = 16.0068645008467 | epot = -72.7184679261387 | etot = -50.5142746441877 +687000 ekin = 6.17424105601678 | erot = 16.4218469242601 | epot = -73.1103626264033 | etot = -50.5142746461265 +688000 ekin = 6.12017794216041 | erot = 16.444871775218 | epot = -73.0793243606935 | etot = -50.5142746433152 +689000 ekin = 6.04820168734838 | erot = 16.1005193405002 | epot = -72.6629956647693 | etot = -50.5142746369207 +690000 ekin = 5.97970220535046 | erot = 15.4569806258436 | epot = -71.9509574599986 | etot = -50.5142746288046 +691000 ekin = 5.93893719621033 | erot = 14.6057101670997 | epot = -71.058921983986 | etot = -50.514274620676 +692000 ekin = 5.94838842830579 | erot = 13.6417068401798 | epot = -70.1043698821423 | etot = -50.5142746136566 +693000 ekin = 6.02589021174524 | erot = 12.6498891239226 | epot = -69.1900539439234 | etot = -50.5142746082556 +694000 ekin = 6.18463455175186 | erot = 11.7000608799442 | epot = -68.3989700350167 | etot = -50.5142746033207 +695000 ekin = 6.43478432354664 | erot = 10.8472395602264 | epot = -67.7962984855985 | etot = -50.5142746018255 +696000 ekin = 6.77322428392954 | erot = 10.1195064532947 | epot = -67.4070053386816 | etot = -50.5142746014574 +697000 ekin = 7.19141853633608 | erot = 9.53118158814445 | epot = -67.236874726452 | etot = -50.5142746019714 +698000 ekin = 7.67702076753969 | erot = 9.08693839130884 | epot = -67.2782337620451 | etot = -50.5142746031966 +699000 ekin = 8.21429897539183 | erot = 8.78382057636208 | epot = -67.5123941568188 | etot = -50.5142746050649 +700000 ekin = 8.78422716548436 | erot = 8.61224580901898 | epot = -67.91074758211 | etot = -50.5142746076067 +701000 ekin = 9.364239317381 | erot = 8.5560585648262 | epot = -68.4345724931076 | etot = -50.5142746109004 +702000 ekin = 9.92792016716481 | erot = 8.59213538141387 | epot = -69.0343301635188 | etot = -50.5142746149401 +703000 ekin = 10.4452984142738 | erot = 8.69064064747502 | epot = -69.650213681218 | etot = -50.5142746194692 +704000 ekin = 10.8846377327691 | erot = 8.8174132416495 | epot = -70.2163255982631 | etot = -50.5142746238445 +705000 ekin = 11.2162913879776 | erot = 8.93948813627131 | epot = -70.6700541513609 | etot = -50.514274627112 +706000 ekin = 11.4181455722709 | erot = 9.03309347108019 | epot = -70.9655136716858 | etot = -50.5142746283347 +707000 ekin = 11.4809106570109 | erot = 9.09134201924973 | epot = -71.0865273032839 | etot = -50.5142746270233 +708000 ekin = 11.4068982891744 | erot = 9.12200528528136 | epot = -71.0431782001565 | etot = -50.5142746257007 +709000 ekin = 11.2072632913348 | erot = 9.14465465272043 | epot = -70.8661925652315 | etot = -50.5142746211762 +710000 ekin = 10.9083907026857 | erot = 9.19859957945205 | epot = -70.6212648982224 | etot = -50.5142746160846 +711000 ekin = 10.5423746431666 | erot = 9.32614430677755 | epot = -70.3827935613466 | etot = -50.5142746114025 +712000 ekin = 10.1417786131412 | erot = 9.56360239370289 | epot = -70.2196556145968 | etot = -50.5142746077528 +713000 ekin = 9.7360871371676 | erot = 9.93566991054729 | epot = -70.1860316530795 | etot = -50.5142746053646 +714000 ekin = 9.35027943777808 | erot = 10.4538184610759 | epot = -70.3183725027399 | etot = -50.5142746038859 +715000 ekin = 9.00463394824683 | erot = 11.1175080875396 | epot = -70.6364166398399 | etot = -50.5142746040535 +716000 ekin = 8.7124773917152 | erot = 11.9117220716562 | epot = -71.1384740684731 | etot = -50.5142746051017 +717000 ekin = 8.48287816422953 | erot = 12.8114967087969 | epot = -71.8086494800184 | etot = -50.514274606992 +718000 ekin = 8.32091760997486 | erot = 13.7831462397291 | epot = -72.61833845952 | etot = -50.514274609816 +719000 ekin = 8.2270361337422 | erot = 14.7838475725432 | epot = -73.5251583200275 | etot = -50.5142746137421 +720000 ekin = 8.19603263794301 | erot = 15.7606669338436 | epot = -74.4709741906435 | etot = -50.5142746188569 +721000 ekin = 8.21637629745645 | erot = 16.6505227360459 | epot = -75.3811736584475 | etot = -50.5142746249451 +722000 ekin = 8.27076325254595 | erot = 17.3831969889515 | epot = -76.1682348730789 | etot = -50.5142746315814 +723000 ekin = 8.33599195236651 | erot = 17.8873102966889 | epot = -76.7375768863323 | etot = -50.5142746372768 +724000 ekin = 8.38930978725994 | erot = 18.1039114578793 | epot = -77.007495885679 | etot = -50.5142746405398 +725000 ekin = 8.41651864003474 | erot = 18.0027385421696 | epot = -76.9335318225019 | etot = -50.5142746402975 +726000 ekin = 8.41540022325134 | erot = 17.5920134842233 | epot = -76.5216883438459 | etot = -50.5142746363713 +727000 ekin = 8.39679923838451 | erot = 16.9199297230155 | epot = -75.8310035909557 | etot = -50.5142746295557 +728000 ekin = 8.38189420018229 | erot = 16.0663700673842 | epot = -74.9625388888158 | etot = -50.5142746212493 +729000 ekin = 8.39699694302083 | erot = 15.1283483168248 | epot = -74.0396198727756 | etot = -50.51427461293 +730000 ekin = 8.46782543823145 | erot = 14.2043901534046 | epot = -73.1864901974078 | etot = -50.5142746057717 +731000 ekin = 8.61470307561547 | erot = 13.3819120233496 | epot = -72.5108896994624 | etot = -50.5142746004973 +732000 ekin = 8.84928637435931 | erot = 12.7292880230955 | epot = -72.09284899488 | etot = -50.5142745974252 +733000 ekin = 9.1728076670292 | erot = 12.2923211340616 | epot = -71.9794033976681 | etot = -50.5142745965773 +734000 ekin = 9.57560598363367 | erot = 12.0938942191471 | epot = -72.1837748005718 | etot = -50.514274597791 +735000 ekin = 10.0377642396005 | erot = 12.1355113635736 | epot = -72.6875502039631 | etot = -50.5142746007889 +736000 ekin = 10.5307595726466 | erot = 12.3998369838651 | epot = -73.4448711617082 | etot = -50.5142746051965 +737000 ekin = 11.0200914156936 | erot = 12.8538466733553 | epot = -74.3882126996049 | etot = -50.514274610556 +738000 ekin = 11.4687808904929 | erot = 13.4525508838002 | epot = -75.4356063906199 | etot = -50.5142746163267 +739000 ekin = 11.8414287125988 | erot = 14.1433222477412 | epot = -76.4990255822736 | etot = -50.5142746219335 +740000 ekin = 12.1082656211693 | erot = 14.8707107510575 | epot = -77.493250999058 | etot = -50.5142746268312 +741000 ekin = 12.248503233438 | erot = 15.5814643741729 | epot = -78.3442422381644 | etot = -50.5142746305534 +742000 ekin = 12.252426547258 | erot = 16.2294231022188 | epot = -78.9961242822361 | etot = -50.5142746327593 +743000 ekin = 12.1219949949074 | erot = 16.7799163002887 | epot = -79.4161859284567 | etot = -50.5142746332606 +744000 ekin = 11.8700125682075 | erot = 17.2130632823907 | epot = -79.5973504826804 | etot = -50.5142746320822 +745000 ekin = 11.5180572442418 | erot = 17.5250437155279 | epot = -79.5573755892847 | etot = -50.5142746295151 +746000 ekin = 11.0934236280953 | erot = 17.7264433609958 | epot = -79.3341416152003 | etot = -50.5142746261092 +747000 ekin = 10.6254840289969 | erot = 17.8375345490415 | epot = -78.9772932006039 | etot = -50.5142746225655 +748000 ekin = 10.1420744189699 | erot = 17.8814972667785 | epot = -78.5378463053119 | etot = -50.5142746195635 +749000 ekin = 9.66656115774399 | erot = 17.8773814864278 | epot = -78.0582172617743 | etot = -50.5142746176025 +750000 ekin = 9.21603867052602 | erot = 17.8346042171076 | epot = -77.5649175045334 | etot = -50.5142746168998 +751000 ekin = 8.80076552490662 | erot = 17.7502211247384 | epot = -77.0652612670996 | etot = -50.5142746174546 +752000 ekin = 8.42467668904194 | erot = 17.6090413605271 | epot = -76.5479926685053 | etot = -50.5142746189363 +753000 ekin = 8.08670902920299 | erot = 17.3870500518294 | epot = -75.988033701875 | etot = -50.5142746208427 +754000 ekin = 7.78266313548547 | erot = 17.0571798776075 | epot = -75.354117635661 | etot = -50.514274622568 +755000 ekin = 7.50732713163603 | erot = 16.5962021838331 | epot = -74.6178039390137 | etot = -50.5142746235446 +756000 ekin = 7.25656799091011 | erot = 15.9912186969566 | epot = -73.7620613111994 | etot = -50.5142746233326 +757000 ekin = 7.02889011913336 | erot = 15.2437835165739 | epot = -72.7869482577245 | etot = -50.5142746220172 +758000 ekin = 6.82603226742604 | erot = 14.3694235713074 | epot = -71.7097304583781 | etot = -50.5142746196447 +759000 ekin = 6.65556621293785 | erot = 13.4007974874175 | epot = -70.5706383156337 | etot = -50.5142746152784 +760000 ekin = 6.5284061890787 | erot = 12.380862280426 | epot = -69.4235430816228 | etot = -50.5142746121181 +761000 ekin = 6.45348689195663 | erot = 11.3465222562654 | epot = -68.3142837573835 | etot = -50.5142746091615 +762000 ekin = 6.44051607906623 | erot = 10.3317215154602 | epot = -67.2865122011207 | etot = -50.5142746065942 +763000 ekin = 6.49918252432267 | erot = 9.36548217892287 | epot = -66.3789393077251 | etot = -50.5142746044795 +764000 ekin = 6.63833890050988 | erot = 8.47149284054376 | epot = -65.6241063438625 | etot = -50.5142746028089 +765000 ekin = 6.86513419525142 | erot = 7.66877834284249 | epot = -65.0481871396424 | etot = -50.5142746015485 +766000 ekin = 7.1837807709722 | erot = 6.97265281329603 | epot = -64.67070818509 | etot = -50.5142746008218 +767000 ekin = 7.59444235330852 | erot = 6.39557143765804 | epot = -64.5042883914035 | etot = -50.5142746004369 +768000 ekin = 8.09268145324012 | erot = 5.94781682496754 | epot = -64.5547728788043 | etot = -50.5142746005966 +769000 ekin = 8.66808446390167 | erot = 5.63681148450843 | epot = -64.8191705498657 | etot = -50.5142746014556 +770000 ekin = 9.30348521554662 | erot = 5.46582731738535 | epot = -65.283587136076 | etot = -50.5142746031441 +771000 ekin = 9.97431898094657 | erot = 5.43270401328012 | epot = -65.9212975999266 | etot = -50.5142746056999 +772000 ekin = 10.6499862226328 | erot = 5.52827048594237 | epot = -66.6925313175519 | etot = -50.5142746089767 +773000 ekin = 11.2957807948582 | erot = 5.73712650854713 | epot = -67.5471819160367 | etot = -50.5142746126314 +774000 ekin = 11.8763197237593 | erot = 6.03945270148545 | epot = -68.4300470414037 | etot = -50.5142746161589 +775000 ekin = 12.3598322336888 | erot = 6.41425449692265 | epot = -69.2883613496556 | etot = -50.5142746190442 +776000 ekin = 12.7222841193419 | erot = 6.84284553247385 | epot = -70.0794042727422 | etot = -50.5142746209264 +777000 ekin = 12.9503286191155 | erot = 7.31125230206811 | epot = -70.7758555429038 | etot = -50.5142746217202 +778000 ekin = 13.0423382708153 | erot = 7.81051825668182 | epot = -71.3671311491498 | etot = -50.5142746216526 +779000 ekin = 13.0073878068331 | erot = 8.33463285187951 | epot = -71.8562952798855 | etot = -50.5142746211729 +780000 ekin = 12.8626337012878 | erot = 8.87663911987046 | epot = -72.2535474442322 | etot = -50.5142746230739 +781000 ekin = 12.6191311288743 | erot = 9.41238807656042 | epot = -72.5457938291788 | etot = -50.514274623744 +782000 ekin = 12.2922907716842 | erot = 9.90988136283937 | epot = -72.7164467590842 | etot = -50.5142746245607 +783000 ekin = 11.9113538267172 | erot = 10.3385161888649 | epot = -72.7641446399597 | etot = -50.5142746243776 +784000 ekin = 11.5094258764739 | erot = 10.6682447236089 | epot = -72.6919452239908 | etot = -50.514274623908 +785000 ekin = 11.1215244494593 | erot = 10.8798873198842 | epot = -72.5156863910798 | etot = -50.5142746217362 +786000 ekin = 10.7892036478056 | erot = 10.9720367156619 | epot = -72.2755149816011 | etot = -50.5142746181337 +787000 ekin = 10.555029278746 | erot = 10.9621301132836 | epot = -72.0314340061411 | etot = -50.5142746141116 +788000 ekin = 10.4531579062774 | erot = 10.8809781424469 | epot = -71.8484106597301 | etot = -50.5142746110058 +789000 ekin = 10.4992787233554 | erot = 10.7631938893632 | epot = -71.7767472225994 | etot = -50.5142746098808 +790000 ekin = 10.6841251440847 | erot = 10.6378648553805 | epot = -71.8362646105137 | etot = -50.5142746110485 +791000 ekin = 10.9736405231904 | erot = 10.5233964905693 | epot = -72.0113116277152 | etot = -50.5142746139555 +792000 ekin = 11.3161137381175 | erot = 10.4258288161123 | epot = -72.256217172548 | etot = -50.5142746183183 +793000 ekin = 11.6542402037228 | erot = 10.3442073317959 | epot = -72.5127221562072 | etot = -50.5142746206885 +794000 ekin = 11.9411264395415 | erot = 10.2879588172718 | epot = -72.7433598795331 | etot = -50.5142746227198 +795000 ekin = 12.1351044495743 | erot = 10.2641865985143 | epot = -72.9135656717484 | etot = -50.5142746236598 +796000 ekin = 12.2078724557798 | erot = 10.2805672453403 | epot = -73.0027143247989 | etot = -50.5142746236788 +797000 ekin = 12.145259371386 | erot = 10.3450171205794 | epot = -73.0045511149651 | etot = -50.5142746229997 +798000 ekin = 11.9451812221588 | erot = 10.4647770415675 | epot = -72.9242328855249 | etot = -50.5142746217986 +799000 ekin = 11.6151944446074 | erot = 10.6460858263567 | epot = -72.7755548911982 | etot = -50.5142746202341 +800000 ekin = 11.1701119660333 | erot = 10.8937791249724 | epot = -72.5781657095344 | etot = -50.5142746185287 +801000 ekin = 10.6296650136721 | erot = 11.2100289498445 | epot = -72.3539685805623 | etot = -50.5142746170457 +802000 ekin = 10.0162021020414 | erot = 11.5918355781354 | epot = -72.1223122961447 | etot = -50.5142746159679 +803000 ekin = 9.35262484648241 | erot = 12.0292939538292 | epot = -71.8961934158892 | etot = -50.5142746155776 +804000 ekin = 8.66091793166028 | erot = 12.5039909454097 | epot = -71.6791834929645 | etot = -50.5142746158945 +805000 ekin = 7.96269204966567 | erot = 12.990459714855 | epot = -71.4674263808691 | etot = -50.5142746163485 +806000 ekin = 7.28309911913848 | erot = 13.463749946459 | epot = -71.261123682393 | etot = -50.5142746167955 +807000 ekin = 6.64354530302908 | erot = 13.8965012732328 | epot = -71.0543211930859 | etot = -50.514274616824 +808000 ekin = 6.06569426714939 | erot = 14.2665976072253 | epot = -70.8465664904681 | etot = -50.5142746160935 +809000 ekin = 5.57220972267778 | erot = 14.5624309902631 | epot = -70.6489153274786 | etot = -50.5142746145378 +810000 ekin = 5.18560956702226 | erot = 14.7848453683537 | epot = -70.4847295477963 | etot = -50.5142746124203 +811000 ekin = 4.92192373652428 | erot = 14.9394262725461 | epot = -70.375624621343 | etot = -50.5142746122727 +812000 ekin = 4.78454979623265 | erot = 15.0222979446883 | epot = -70.3211223520346 | etot = -50.5142746111137 +813000 ekin = 4.77811513007573 | erot = 15.0438932857333 | epot = -70.3362830266118 | etot = -50.5142746108028 +814000 ekin = 4.89877766102121 | erot = 15.0134686698619 | epot = -70.4265209424707 | etot = -50.5142746115876 +815000 ekin = 5.13224364530848 | erot = 14.9341431305877 | epot = -70.5806613892622 | etot = -50.5142746133661 +816000 ekin = 5.45499511248401 | erot = 14.8029157850397 | epot = -70.7721855132897 | etot = -50.514274615766 +817000 ekin = 5.83730378159657 | erot = 14.6128652259922 | epot = -70.9644436259237 | etot = -50.5142746183349 +818000 ekin = 6.2470507826388 | erot = 14.3559898192088 | epot = -71.1173152225243 | etot = -50.5142746206768 +819000 ekin = 6.6533351986997 | erot = 14.02559371508 | epot = -71.1932035362805 | etot = -50.5142746225008 +820000 ekin = 7.02931213197788 | erot = 13.6180701134041 | epot = -71.1616568689685 | etot = -50.5142746235865 +821000 ekin = 7.35419181513005 | erot = 13.1344275810955 | epot = -71.0028940199835 | etot = -50.5142746237579 +822000 ekin = 7.61452267036041 | erot = 12.5816642165446 | epot = -70.710461509826 | etot = -50.514274622921 +823000 ekin = 7.80457913682541 | erot = 11.9738516457301 | epot = -70.2927054036746 | etot = -50.514274621119 +824000 ekin = 7.92623062485201 | erot = 11.3316465732701 | epot = -69.7721518166521 | etot = -50.51427461853 +825000 ekin = 7.98855124818236 | erot = 10.6800409975003 | epot = -69.1828668611352 | etot = -50.5142746154525 +826000 ekin = 8.00547556716026 | erot = 10.0465644012422 | epot = -68.5663145806636 | etot = -50.5142746122611 +827000 ekin = 7.9933226904963 | erot = 9.45843415914846 | epot = -67.9660314589571 | etot = -50.5142746093124 +828000 ekin = 7.96824966899374 | erot = 8.94000860861965 | epot = -67.4225328845019 | etot = -50.5142746068885 +829000 ekin = 7.94344804464527 | erot = 8.51150826234841 | epot = -66.9692309121181 | etot = -50.5142746051244 +830000 ekin = 7.92872079695388 | erot = 8.18753713456104 | epot = -66.6305325355387 | etot = -50.5142746040238 +831000 ekin = 7.9301544519131 | erot = 7.97742868766256 | epot = -66.4218577430505 | etot = -50.5142746034749 +832000 ekin = 7.95037084501752 | erot = 7.88660237980199 | epot = -66.35124782804 | etot = -50.5142746032205 +833000 ekin = 7.9900087168228 | erot = 7.91841904036411 | epot = -66.42270236042 | etot = -50.5142746032331 +834000 ekin = 8.04830667220734 | erot = 8.07516750501644 | epot = -66.6377487804322 | etot = -50.5142746032084 +835000 ekin = 8.12473779283697 | erot = 8.35958341056793 | epot = -66.9985958064483 | etot = -50.5142746030434 +836000 ekin = 8.22030282864492 | erot = 8.77529455000173 | epot = -67.5098719814205 | etot = -50.5142746027739 +837000 ekin = 8.33787083575325 | erot = 9.32581140976129 | epot = -68.1779568481181 | etot = -50.5142746026035 +838000 ekin = 8.48148351710538 | erot = 10.0120708918826 | epot = -69.0078290118947 | etot = -50.5142746029068 +839000 ekin = 8.6545472339528 | erot = 10.8286339895783 | epot = -69.997455827703 | etot = -50.5142746041719 +840000 ekin = 8.85724897642758 | erot = 11.7591344306047 | epot = -71.1306580138542 | etot = -50.5142746068219 +841000 ekin = 9.08410272398218 | erot = 12.77258772254 | epot = -72.3709650575351 | etot = -50.5142746110129 +842000 ekin = 9.32286445558871 | erot = 13.822272362351 | epot = -73.6594114343907 | etot = -50.514274616451 +843000 ekin = 9.55575186025504 | erot = 14.8485908043933 | epot = -74.9186172870397 | etot = -50.5142746223914 +844000 ekin = 9.76305319172261 | erot = 15.7859703765622 | epot = -76.063298196125 | etot = -50.5142746278402 +845000 ekin = 9.92653283165094 | erot = 16.5722430343869 | epot = -77.0130504982886 | etot = -50.5142746322508 +846000 ekin = 10.0341915121946 | erot = 17.1569368807615 | epot = -77.7054030275234 | etot = -50.5142746345673 +847000 ekin = 10.0842269981591 | erot = 17.5059176317017 | epot = -78.1044192649009 | etot = -50.5142746350401 +848000 ekin = 10.083480736967 | erot = 17.602801490634 | epot = -78.2005568615482 | etot = -50.5142746339472 +849000 ekin = 10.0452569998608 | erot = 17.4478826304392 | epot = -78.0074142619148 | etot = -50.5142746316148 +850000 ekin = 9.98669392840383 | erot = 17.0565884213116 | epot = -77.5575569780125 | etot = -50.5142746282971 +851000 ekin = 9.92663281891543 | erot = 16.4581424380505 | epot = -76.8990498811725 | etot = -50.5142746242065 +852000 ekin = 9.88421071073538 | erot = 15.6937873464926 | epot = -76.0922726768386 | etot = -50.5142746196106 +853000 ekin = 9.87790001921207 | erot = 14.8136202068669 | epot = -75.2057948409522 | etot = -50.5142746148731 +854000 ekin = 9.92462914157822 | erot = 13.8718574790183 | epot = -74.310761231011 | etot = -50.5142746104145 +855000 ekin = 10.0388102442684 | erot = 12.9213545992827 | epot = -73.4744394501745 | etot = -50.5142746066234 +856000 ekin = 10.2313382537762 | erot = 12.0086601024602 | epot = -72.7542729600063 | etot = -50.5142746037699 +857000 ekin = 10.5087335451293 | erot = 11.170590412433 | epot = -72.1935985595479 | etot = -50.5142746019857 +858000 ekin = 10.8725687504192 | erot = 10.4326544037625 | epot = -71.8194977554572 | etot = -50.5142746012754 +859000 ekin = 11.3192383577643 | erot = 9.80910719595831 | epot = -71.642620155266 | etot = -50.5142746015434 +860000 ekin = 11.8400783420205 | erot = 9.30419552787811 | epot = -71.658548472533 | etot = -50.5142746026344 +861000 ekin = 12.4218045286852 | erot = 8.91415835009289 | epot = -71.8502374831343 | etot = -50.5142746043562 +862000 ekin = 13.047159501774 | erot = 8.62956306065923 | epot = -72.1909971689654 | etot = -50.5142746065321 +863000 ekin = 13.6955471607497 | erot = 8.43751332746866 | epot = -72.647335097261 | etot = -50.5142746090426 +864000 ekin = 14.3434008697799 | erot = 8.32326841732247 | epot = -73.1809438989578 | etot = -50.5142746118554 +865000 ekin = 14.9642125533562 | erot = 8.271045708321 | epot = -73.7495328766584 | etot = -50.5142746149813 +866000 ekin = 15.5285589837922 | erot = 8.26427543437267 | epot = -74.3071090365222 | etot = -50.5142746183574 +867000 ekin = 16.004884459812 | erot = 8.28609725289935 | epot = -74.8052563344375 | etot = -50.5142746217262 +868000 ekin = 16.3618698335786 | erot = 8.32099923208314 | epot = -75.1971436902378 | etot = -50.514274624576 +869000 ekin = 16.5726647379719 | erot = 8.35789379698042 | epot = -75.444833161217 | etot = -50.5142746262647 +870000 ekin = 16.6201866860209 | erot = 8.39376845178061 | epot = -75.5282297640759 | etot = -50.5142746262744 +871000 ekin = 16.5016790588097 | erot = 8.43606779494812 | epot = -75.4520214782497 | etot = -50.5142746244918 +872000 ekin = 16.2341552473536 | erot = 8.50234235649182 | epot = -75.2507722227927 | etot = -50.5142746189473 +873000 ekin = 15.8766860459151 | erot = 8.61819397754757 | epot = -75.0091546394492 | etot = -50.5142746159866 +874000 ekin = 15.4649107938791 | erot = 8.80433706336327 | epot = -74.7835224708048 | etot = -50.5142746135625 +875000 ekin = 15.0262874336045 | erot = 9.07115551080233 | epot = -74.6117175567219 | etot = -50.5142746123152 +876000 ekin = 14.5841946134941 | erot = 9.41501293027044 | epot = -74.5134821563096 | etot = -50.5142746125451 +877000 ekin = 14.1547799929574 | erot = 9.81684169519029 | epot = -74.4858963036082 | etot = -50.5142746154604 +878000 ekin = 13.7382136358382 | erot = 10.2440638824515 | epot = -74.4965521349712 | etot = -50.5142746166814 +879000 ekin = 13.3387592431181 | erot = 10.6587148562478 | epot = -74.5117487186855 | etot = -50.5142746193196 +880000 ekin = 12.9616338661233 | erot = 11.0178947403692 | epot = -74.493803227927 | etot = -50.5142746214345 +881000 ekin = 12.6124700510822 | erot = 11.282814649363 | epot = -74.4095593228675 | etot = -50.5142746224222 +882000 ekin = 12.3012191623517 | erot = 11.4261723469453 | epot = -74.2416661314064 | etot = -50.5142746221094 +883000 ekin = 12.0416845184565 | erot = 11.435283897645 | epot = -73.9912430369525 | etot = -50.5142746208509 +884000 ekin = 11.8474220294963 | erot = 11.3115013061744 | epot = -73.6731979550124 | etot = -50.5142746193416 +885000 ekin = 11.7257363966629 | erot = 11.0668464612728 | epot = -73.3068574761389 | etot = -50.5142746182031 +886000 ekin = 11.6731647858944 | erot = 10.7200648867885 | epot = -72.9075042902928 | etot = -50.5142746176099 +887000 ekin = 11.6753437833279 | erot = 10.2941390601762 | epot = -72.4837574607534 | etot = -50.5142746172493 +888000 ekin = 11.7114868674011 | erot = 9.81567994928461 | epot = -72.0414414333127 | etot = -50.5142746166269 +889000 ekin = 11.7608194291219 | erot = 9.31484227783354 | epot = -71.5899363224281 | etot = -50.5142746154726 +890000 ekin = 11.8074394677777 | erot = 8.82394323461783 | epot = -71.1456573163298 | etot = -50.5142746139343 +891000 ekin = 11.8416000935628 | erot = 8.37408459367654 | epot = -70.7299592997222 | etot = -50.5142746124829 +892000 ekin = 11.8578157118592 | erot = 7.99071522456406 | epot = -70.36280554804 | etot = -50.5142746116167 +893000 ekin = 11.8517025878141 | erot = 7.68991980292158 | epot = -70.0558970023627 | etot = -50.514274611627 +894000 ekin = 11.8175069852831 | erot = 7.47687356813375 | epot = -69.8086551659111 | etot = -50.5142746124943 +895000 ekin = 11.7474082014793 | erot = 7.34687884502009 | epot = -69.608561660426 | etot = -50.5142746139266 +896000 ekin = 11.6337519150781 | erot = 7.28921963444749 | epot = -69.4372461644614 | etot = -50.5142746149358 +897000 ekin = 11.472356994567 | erot = 7.29106570298609 | epot = -69.2776973137387 | etot = -50.5142746161856 +898000 ekin = 11.2610645581376 | erot = 7.33791947976118 | epot = -69.1132586561008 | etot = -50.514274618202 +899000 ekin = 10.9996054556735 | erot = 7.41455173571792 | epot = -68.9284318100301 | etot = -50.5142746186387 +900000 ekin = 10.6922844699407 | erot = 7.50755561904315 | epot = -68.7141147070732 | etot = -50.5142746180894 +901000 ekin = 10.35349883072 | erot = 7.60938036319051 | epot = -68.4771538113222 | etot = -50.5142746174117 +902000 ekin = 9.99993129220852 | erot = 7.71616133838586 | epot = -68.230367246768 | etot = -50.5142746161736 +903000 ekin = 9.65023529508671 | erot = 7.82867685331976 | epot = -67.993186763613 | etot = -50.5142746152065 +904000 ekin = 9.31666090716459 | erot = 7.95055248579698 | epot = -67.7814880061039 | etot = -50.5142746131423 +905000 ekin = 9.0151678621596 | erot = 8.09317176469393 | epot = -67.6226142378532 | etot = -50.5142746109997 +906000 ekin = 8.76163371707794 | erot = 8.2719343604388 | epot = -67.5478426867262 | etot = -50.5142746092094 +907000 ekin = 8.56717238120394 | erot = 8.50112591573178 | epot = -67.5825729050883 | etot = -50.5142746081525 +908000 ekin = 8.43684994935758 | erot = 8.78986433043559 | epot = -67.7409888878113 | etot = -50.5142746080181 +909000 ekin = 8.36965149841051 | erot = 9.13947702237007 | epot = -68.023403129548 | etot = -50.5142746087674 +910000 ekin = 8.35959079236633 | erot = 9.54304734377732 | epot = -68.4169127463195 | etot = -50.5142746101759 +911000 ekin = 8.39748118919755 | erot = 9.98695611158263 | epot = -68.8987119127118 | etot = -50.5142746119316 +912000 ekin = 8.47277548197648 | erot = 10.4536385185282 | epot = -69.4406886142433 | etot = -50.5142746137387 +913000 ekin = 8.57499585907974 | erot = 10.9245819662903 | epot = -70.0138524407615 | etot = -50.5142746153915 +914000 ekin = 8.69450482131378 | erot = 11.3827140797361 | epot = -70.5914935178566 | etot = -50.5142746168067 +915000 ekin = 8.82261764862321 | erot = 11.8136624664793 | epot = -71.1505547331184 | etot = -50.5142746180158 +916000 ekin = 8.95125831589976 | erot = 12.2058133556082 | epot = -71.6713462906221 | etot = -50.5142746191141 +917000 ekin = 9.07247170867912 | erot = 12.5495353190533 | epot = -72.1362816479271 | etot = -50.5142746201948 +918000 ekin = 9.17798133023756 | erot = 12.8359656974201 | epot = -72.5282216495854 | etot = -50.5142746219277 +919000 ekin = 9.25795352546051 | erot = 13.0545632678408 | epot = -72.8267914162994 | etot = -50.5142746229981 +920000 ekin = 9.30352764338632 | erot = 13.1980045147827 | epot = -73.0158067819257 | etot = -50.5142746237567 +921000 ekin = 9.30791573962823 | erot = 13.2627586618328 | epot = -73.0849490254401 | etot = -50.514274623979 +922000 ekin = 9.26738318948614 | erot = 13.2504193014238 | epot = -73.032077114381 | etot = -50.5142746234711 +923000 ekin = 9.18225083008032 | erot = 13.1693406239091 | epot = -72.8658660761382 | etot = -50.5142746221487 +924000 ekin = 9.05737763949209 | erot = 13.0352596729487 | epot = -72.6069119325172 | etot = -50.5142746200764 +925000 ekin = 8.9019737971623 | erot = 12.8704449082219 | epot = -72.2866933228554 | etot = -50.5142746174712 +926000 ekin = 8.72875558940198 | erot = 12.7013413967699 | epot = -71.9443716008292 | etot = -50.5142746146573 +927000 ekin = 8.55261219797572 | erot = 12.5551881314088 | epot = -71.6220749413678 | etot = -50.5142746119833 +928000 ekin = 8.38906191378869 | erot = 12.4564414993112 | epot = -71.3597780228518 | etot = -50.5142746097519 +929000 ekin = 8.25278751339911 | erot = 12.4238691104623 | epot = -71.1909312320144 | etot = -50.514274608153 +930000 ekin = 8.15644947625578 | erot = 12.4688675851981 | epot = -71.1395916687183 | etot = -50.5142746072644 +931000 ekin = 8.10980872696185 | erot = 12.5950716572825 | epot = -71.2191549913328 | etot = -50.5142746070885 +932000 ekin = 8.11905369607804 | erot = 12.798887909906 | epot = -71.4322162135849 | etot = -50.5142746076009 +933000 ekin = 8.18618804315994 | erot = 13.0703703777546 | epot = -71.7708330297116 | etot = -50.5142746087971 +934000 ekin = 8.30844961717604 | erot = 13.3939295435153 | epot = -72.2166537713761 | etot = -50.5142746106847 +935000 ekin = 8.47804287614392 | erot = 13.7488706059568 | epot = -72.7411880950829 | etot = -50.5142746129822 +936000 ekin = 8.68285566577444 | erot = 14.1118670755527 | epot = -73.3089973575654 | etot = -50.5142746162383 +937000 ekin = 8.90506344747224 | erot = 14.4532746108157 | epot = -73.8726126780738 | etot = -50.5142746197859 +938000 ekin = 9.12528575776321 | erot = 14.7395572148671 | epot = -74.3791175957916 | etot = -50.5142746231613 +939000 ekin = 9.32644769073843 | erot = 14.9376224441143 | epot = -74.7783447607136 | etot = -50.5142746258609 +940000 ekin = 9.49679607415025 | erot = 15.0191372957794 | epot = -75.0302079974043 | etot = -50.5142746274746 +941000 ekin = 9.63181347023634 | erot = 14.9646422015579 | epot = -75.1107302995734 | etot = -50.5142746277791 +942000 ekin = 9.7345970246142 | erot = 14.7665169184874 | epot = -75.0153885698704 | etot = -50.5142746267687 +943000 ekin = 9.81477003771735 | erot = 14.4302129134903 | epot = -74.7592575758434 | etot = -50.5142746246357 +944000 ekin = 9.88637843640376 | erot = 13.9736039565668 | epot = -74.3742570146764 | etot = -50.5142746217059 +945000 ekin = 9.96538785515584 | erot = 13.4246663205069 | epot = -73.904328794037 | etot = -50.5142746183743 +946000 ekin = 10.0624285977662 | erot = 12.8170998514953 | epot = -73.3938030653477 | etot = -50.5142746160863 +947000 ekin = 10.1824129637518 | erot = 12.1848373687087 | epot = -72.8815249460169 | etot = -50.5142746135564 +948000 ekin = 10.3307952063298 | erot = 11.5602780907907 | epot = -72.4053479087765 | etot = -50.5142746116561 +949000 ekin = 10.5091608692846 | erot = 10.9707033403524 | epot = -71.9941388200363 | etot = -50.5142746103993 +950000 ekin = 10.7157185619705 | erot = 10.436392829731 | epot = -71.6663860014586 | etot = -50.5142746097572 +951000 ekin = 10.9461026016796 | erot = 9.97090696794874 | epot = -71.4312841792187 | etot = -50.5142746095904 +952000 ekin = 11.1944034263847 | erot = 9.58208330477752 | epot = -71.2907613408679 | etot = -50.5142746097057 +953000 ekin = 11.4542745285081 | erot = 9.27371614288968 | epot = -71.2422652813336 | etot = -50.5142746099358 +954000 ekin = 11.7197914421063 | erot = 9.04716566656764 | epot = -71.2812317188749 | etot = -50.5142746102009 +955000 ekin = 11.985807578237 | erot = 8.90221043238509 | epot = -71.4022926211614 | etot = -50.5142746105393 +956000 ekin = 12.2477526012259 | erot = 8.83681504684861 | epot = -71.5988422591496 | etot = -50.5142746110751 +957000 ekin = 12.5001620855863 | erot = 8.84602022701713 | epot = -71.8604569247853 | etot = -50.5142746121818 +958000 ekin = 12.7364419158141 | erot = 8.92025316556045 | epot = -72.1709696949275 | etot = -50.5142746135529 +959000 ekin = 12.9499558171104 | erot = 9.04468571433305 | epot = -72.5089161466905 | etot = -50.514274615247 +960000 ekin = 13.1339945045842 | erot = 9.20006474951547 | epot = -72.8483338711111 | etot = -50.5142746170115 +961000 ekin = 13.2830442059634 | erot = 9.36494740346933 | epot = -73.1622662279336 | etot = -50.5142746185009 +962000 ekin = 13.3943598106719 | erot = 9.51904370684229 | epot = -73.4276781368892 | etot = -50.514274619375 +963000 ekin = 13.4693004785333 | erot = 9.6466908834904 | epot = -73.6302659815043 | etot = -50.5142746194805 +964000 ekin = 13.5138667495702 | erot = 9.73885319426343 | epot = -73.7669945625517 | etot = -50.5142746187181 +965000 ekin = 13.5381869822929 | erot = 9.79431086345277 | epot = -73.8467724630306 | etot = -50.514274617285 +966000 ekin = 13.5561247348925 | erot = 9.81745627086625 | epot = -73.8878556215536 | etot = -50.5142746157949 +967000 ekin = 13.5791884002218 | erot = 9.81700827652725 | epot = -73.9104712911705 | etot = -50.5142746144214 +968000 ekin = 13.6156774161998 | erot = 9.80283527457497 | epot = -73.9327873043165 | etot = -50.5142746135418 +969000 ekin = 13.6696213239404 | erot = 9.78235769607308 | epot = -73.9662536334078 | etot = -50.5142746133943 +970000 ekin = 13.7395769125834 | erot = 9.75809430136155 | epot = -74.0119458280989 | etot = -50.514274614154 +971000 ekin = 13.8188233688189 | erot = 9.72517183373113 | epot = -74.0582698180677 | etot = -50.5142746155177 +972000 ekin = 13.8945737117847 | erot = 9.67630144621188 | epot = -74.0851497751246 | etot = -50.514274617128 +973000 ekin = 13.9510636746107 | erot = 9.60403058377153 | epot = -74.0693688769437 | etot = -50.5142746185615 +974000 ekin = 13.9725505850026 | erot = 9.50361383005942 | epot = -73.990439034536 | etot = -50.514274619474 +975000 ekin = 13.9459468249009 | erot = 9.37533024549605 | epot = -73.8355516900994 | etot = -50.5142746197025 +976000 ekin = 13.8626234187874 | erot = 9.22504260860028 | epot = -73.6019406466906 | etot = -50.514274619303 +977000 ekin = 13.7190808966933 | erot = 9.06288466716476 | epot = -73.2962401823334 | etot = -50.5142746184753 +978000 ekin = 13.5166571665429 | erot = 8.90088911562056 | epot = -72.9318208995972 | etot = -50.5142746174337 +979000 ekin = 13.2607650056573 | erot = 8.75083051915402 | epot = -72.5258701411063 | etot = -50.5142746162949 +980000 ekin = 12.9601438447104 | erot = 8.62327601862834 | epot = -72.0976944783913 | etot = -50.5142746150525 +981000 ekin = 12.6263377401163 | erot = 8.52805592036694 | epot = -71.6686682741084 | etot = -50.5142746136252 +982000 ekin = 12.2732923453016 | erot = 8.47560645870777 | epot = -71.2631734159473 | etot = -50.5142746119379 +983000 ekin = 11.9168085654428 | erot = 8.47829635029741 | epot = -70.9093795257357 | etot = -50.5142746099954 +984000 ekin = 11.5736514704685 | erot = 8.55096975128897 | epot = -70.6388958296694 | etot = -50.5142746079119 +985000 ekin = 11.260336157805 | erot = 8.7102581792731 | epot = -70.4848689429876 | etot = -50.5142746059095 +986000 ekin = 10.9917013457341 | erot = 8.97258068370089 | epot = -70.4785566337324 | etot = -50.5142746042974 +987000 ekin = 10.7795065325224 | erot = 9.35090018037428 | epot = -70.6446813163389 | etot = -50.5142746034422 +988000 ekin = 10.6312152805991 | erot = 9.85057203707997 | epot = -70.9960619213865 | etot = -50.5142746037075 +989000 ekin = 10.5490976147615 | erot = 10.4650086574291 | epot = -71.5283808775621 | etot = -50.5142746053715 +990000 ekin = 10.5298658629642 | erot = 11.172318985671 | epot = -72.216459457117 | etot = -50.5142746084818 +991000 ekin = 10.5651233193796 | erot = 11.9345717218314 | epot = -73.0139696539284 | etot = -50.5142746127174 +992000 ekin = 10.6428905939733 | erot = 12.7012555801191 | epot = -73.8584207914381 | etot = -50.5142746173457 +993000 ekin = 10.7501909020635 | erot = 13.4173760270567 | epot = -74.6818415505024 | etot = -50.5142746213823 +994000 ekin = 10.8760849479378 | erot = 14.034452679583 | epot = -75.4248122514733 | etot = -50.5142746239525 +995000 ekin = 11.014003549658 | erot = 14.5205029285366 | epot = -76.0487811028824 | etot = -50.5142746246879 +996000 ekin = 11.1622832137205 | erot = 14.8647830970565 | epot = -76.5413409346542 | etot = -50.5142746238772 +997000 ekin = 11.3226561298868 | erot = 15.0754558509346 | epot = -76.9123866030921 | etot = -50.5142746222707 +998000 ekin = 11.4975426711617 | erot = 15.1719516024432 | epot = -77.1837688942903 | etot = -50.5142746206854 +999000 ekin = 11.6875167360703 | erot = 15.1760730283588 | epot = -77.3778643840911 | etot = -50.5142746196621 +1000000 ekin = 11.8899772625222 | erot = 15.1055556567953 | epot = -77.5098075386556 | etot = -50.5142746193381 + 1000000 443.20455 -80.663303 3.1534956 -65.61983 -0.0074359672 39304000 +Loop time of 11.0539 on 1 procs for 1000000 steps with 10 atoms + +Performance: 133.346 ns/day, 0.180 hours/ns, 90466.136 timesteps/s, 904.661 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.8106 | 8.8106 | 8.8106 | 0.0 | 79.71 +Bond | 0.45112 | 0.45112 | 0.45112 | 0.0 | 4.08 +Neigh | 0.005589 | 0.005589 | 0.005589 | 0.0 | 0.05 +Comm | 0.24664 | 0.24664 | 0.24664 | 0.0 | 2.23 +Output | 0.12442 | 0.12442 | 0.12442 | 0.0 | 1.13 +Modify | 1.1263 | 1.1263 | 1.1263 | 0.0 | 10.19 +Other | | 0.2892 | | | 2.62 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 1.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..9a582267b8 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 @@ -0,0 +1,1118 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + 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 = 0.007 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna2.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 2 = max # of 1-2 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (dh) file oxdna2.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 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 +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.64003240988628 (src/comm.cpp:739) +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.9029330618621 | etot = -50.5142754103311 +Per MPI rank memory allocation (min/avg/max) = 7.451 | 7.452 | 7.453 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.289462 6.3865285 -67.29606 -0.044626926 39304000 +1000 ekin = 6.41540831684956 | erot = 17.3249788985168 | epot = -74.2546626270297 | etot = -50.5142754116634 +2000 ekin = 6.27991122577835 | erot = 17.8454504610745 | epot = -74.6396371002369 | etot = -50.514275413384 +3000 ekin = 6.20398291945338 | erot = 18.3140766039219 | epot = -75.0323349385591 | etot = -50.5142754151838 +4000 ekin = 6.18636199767566 | erot = 18.7040547099769 | epot = -75.4046921244024 | etot = -50.5142754167498 +5000 ekin = 6.22215732158458 | erot = 18.9942188143056 | epot = -75.7306515537709 | etot = -50.5142754178807 +6000 ekin = 6.30420734178858 | erot = 19.1708709879918 | epot = -75.9893537482967 | etot = -50.5142754185163 +7000 ekin = 6.4241349103898 | erot = 19.2280244216477 | epot = -76.1664347507275 | etot = -50.51427541869 +8000 ekin = 6.57305019042805 | erot = 19.1666743693583 | epot = -76.2539999782602 | etot = -50.5142754184739 +9000 ekin = 6.74208660925288 | erot = 18.9937209190121 | epot = -76.250082946157 | etot = -50.514275417892 +10000 ekin = 6.92290866428223 | erot = 18.7212338885033 | epot = -76.1584179697745 | etot = -50.514275416989 +11000 ekin = 7.10814925172364 | erot = 18.3654806858375 | epot = -75.9879053534118 | etot = -50.5142754158506 +12000 ekin = 7.29164020767367 | erot = 17.9454168333354 | epot = -75.7513324556475 | etot = -50.5142754146384 +13000 ekin = 7.46835372796753 | erot = 17.4806722087765 | epot = -75.463301350236 | etot = -50.514275413492 +14000 ekin = 7.63410684865866 | erot = 16.9894852695674 | epot = -75.1378675308065 | etot = -50.5142754125804 +15000 ekin = 7.78518315371966 | erot = 16.4873283506083 | epot = -74.7867869161468 | etot = -50.5142754118188 +16000 ekin = 7.9180489561805 | erot = 15.9866370289743 | epot = -74.4189613960958 | etot = -50.514275410941 +17000 ekin = 8.02929115913949 | erot = 15.4954883395909 | epot = -74.0390549098709 | etot = -50.5142754111405 +18000 ekin = 8.11580274929282 | erot = 15.016179514802 | epot = -73.646257675632 | etot = -50.5142754115371 +19000 ekin = 8.17521064581969 | erot = 14.5455007220264 | epot = -73.2349867798163 | etot = -50.5142754119702 +20000 ekin = 8.20646553317788 | erot = 14.0791106720693 | epot = -72.7998516175191 | etot = -50.5142754122719 +21000 ekin = 8.210504997477 | erot = 13.6133776866129 | epot = -72.3381580963801 | etot = -50.5142754122902 +22000 ekin = 8.19089628972989 | erot = 13.1469621627642 | epot = -71.8521338644047 | etot = -50.5142754119106 +23000 ekin = 8.15436625402569 | erot = 12.6819076192472 | epot = -71.3505492843443 | etot = -50.5142754110714 +24000 ekin = 8.11112226003192 | erot = 12.2241028664329 | epot = -70.849500536239 | etot = -50.5142754097742 +25000 ekin = 8.0748389856222 | erot = 11.7830774890271 | epot = -70.3721918827457 | etot = -50.5142754080964 +26000 ekin = 8.06214574493372 | erot = 11.3711691532405 | epot = -69.9475903043491 | etot = -50.5142754061749 +27000 ekin = 8.09157304392403 | erot = 11.0021655564051 | epot = -69.6080140045727 | etot = -50.5142754042436 +28000 ekin = 8.1816091552257 | erot = 10.6895124998223 | epot = -69.3853970576618 | etot = -50.5142754026138 +29000 ekin = 8.34799192749725 | erot = 10.4442109367346 | epot = -69.306478265872 | etot = -50.5142754016401 +30000 ekin = 8.60050901552075 | erot = 10.2725968652597 | epot = -69.3873812824487 | etot = -50.5142754016683 +31000 ekin = 8.93993736466309 | erot = 10.1743202831913 | epot = -69.6285330507847 | etot = -50.5142754029304 +32000 ekin = 9.35601638498826 | erot = 10.1409979548438 | epot = -70.0112897452869 | etot = -50.5142754054548 +33000 ekin = 9.82730889560409 | erot = 10.1573088046849 | epot = -70.4988931092342 | etot = -50.5142754089452 +34000 ekin = 10.3233617248876 | erot = 10.201770188909 | epot = -71.0394073268399 | etot = -50.5142754130433 +35000 ekin = 10.809056119043 | erot = 10.2472649264777 | epot = -71.5705964624701 | etot = -50.5142754169493 +36000 ekin = 11.249914122838 | erot = 10.2681203532659 | epot = -72.0323098961308 | etot = -50.5142754200268 +37000 ekin = 11.6169651147158 | erot = 10.244630362473 | epot = -72.3758708990405 | etot = -50.5142754218516 +38000 ekin = 11.8900149081463 | erot = 10.1661461993865 | epot = -72.5704365298436 | etot = -50.5142754223108 +39000 ekin = 12.0587831385564 | erot = 10.0319213337585 | epot = -72.6049798938924 | etot = -50.5142754215774 +40000 ekin = 12.1221423965446 | erot = 9.84972970547109 | epot = -72.4861475220151 | etot = -50.5142754199994 +41000 ekin = 12.0861841074643 | erot = 9.6330625802473 | epot = -72.2335221056765 | etot = -50.5142754179649 +42000 ekin = 11.9619003024196 | erot = 9.39799829870681 | epot = -71.8741740169304 | etot = -50.514275415804 +43000 ekin = 11.7630285569638 | erot = 9.16060997815271 | epot = -71.4379139488624 | etot = -50.5142754137459 +44000 ekin = 11.5042972043481 | erot = 8.93525280143089 | epot = -70.9538254179095 | etot = -50.5142754121305 +45000 ekin = 11.2001042846024 | erot = 8.73270158680058 | epot = -70.4470812820302 | etot = -50.5142754106272 +46000 ekin = 10.8635866168478 | erot = 8.56191440586752 | epot = -69.9397764321244 | etot = -50.5142754094091 +47000 ekin = 10.506042654143 | erot = 8.43032536515512 | epot = -69.4506434277693 | etot = -50.5142754084712 +48000 ekin = 10.1367333285096 | erot = 8.34379512278126 | epot = -68.9948038590512 | etot = -50.5142754077604 +49000 ekin = 9.76306209921903 | erot = 8.30714647396204 | epot = -68.5844839803861 | etot = -50.5142754072051 +50000 ekin = 9.39110096123079 | erot = 8.32465746225152 | epot = -68.2300338302012 | etot = -50.5142754067189 +51000 ekin = 9.02637094808705 | erot = 8.40044977380951 | epot = -67.9410961281186 | etot = -50.5142754062221 +52000 ekin = 8.67472960831569 | erot = 8.53870234353558 | epot = -67.7277073575016 | etot = -50.5142754056503 +53000 ekin = 8.34318047181608 | erot = 8.74362113488822 | epot = -67.6010770116717 | etot = -50.5142754049674 +54000 ekin = 8.04040850085723 | erot = 9.01907630543207 | epot = -67.5737602105477 | etot = -50.5142754042584 +55000 ekin = 7.77685567444806 | erot = 9.36744157045945 | epot = -67.6585726485249 | etot = -50.5142754036174 +56000 ekin = 7.56421834771092 | erot = 9.78833936441787 | epot = -67.8668331153491 | etot = -50.5142754032203 +57000 ekin = 7.41438670676051 | erot = 10.2770459211361 | epot = -68.2057080311531 | etot = -50.5142754032564 +58000 ekin = 7.33802624874281 | erot = 10.8230821587548 | epot = -68.6753838113668 | etot = -50.5142754038692 +59000 ekin = 7.34316098271645 | erot = 11.4095663141997 | epot = -69.2670027020111 | etot = -50.514275405095 +60000 ekin = 7.4341300075388 | erot = 12.0137183042255 | epot = -69.9621237186179 | etot = -50.5142754068536 +61000 ekin = 7.61111888193163 | erot = 12.6084567926317 | epot = -70.7338510836134 | etot = -50.5142754090501 +62000 ekin = 7.87021275187741 | erot = 13.1643184159405 | epot = -71.5488065791708 | etot = -50.5142754113529 +63000 ekin = 8.20369524488242 | erot = 13.6538505067931 | epot = -72.3718211650938 | etot = -50.5142754134183 +64000 ekin = 8.60031282923891 | erot = 14.0539021280599 | epot = -73.1684903728601 | etot = -50.5142754155613 +65000 ekin = 9.04632694082953 | erot = 14.3452399471035 | epot = -73.9058423052434 | etot = -50.5142754173104 +66000 ekin = 9.52633841545675 | erot = 14.5163977172627 | epot = -74.5570115512606 | etot = -50.5142754185412 +67000 ekin = 10.0239662909343 | erot = 14.5650853618121 | epot = -75.1033270719445 | etot = -50.5142754191981 +68000 ekin = 10.522376965109 | erot = 14.4984989976628 | epot = -75.5351513820892 | etot = -50.5142754193175 +69000 ekin = 11.0045882552163 | erot = 14.3324567229673 | epot = -75.8513203972085 | etot = -50.5142754190249 +70000 ekin = 11.4535533147697 | erot = 14.0893789066283 | epot = -76.0572076399118 | etot = -50.5142754185137 +71000 ekin = 11.8521538801888 | erot = 13.7954213090599 | epot = -76.1618506069774 | etot = -50.5142754177287 +72000 ekin = 12.1833321321126 | erot = 13.477970603226 | epot = -76.1755781528756 | etot = -50.514275417537 +73000 ekin = 12.4276815038076 | erot = 13.1602120049098 | epot = -76.1021689263877 | etot = -50.5142754176703 +74000 ekin = 12.5675503165858 | erot = 12.8593249179885 | epot = -75.9411506526192 | etot = -50.5142754180449 +75000 ekin = 12.5880722472028 | erot = 12.5864734132395 | epot = -75.6888210788983 | etot = -50.514275418456 +76000 ekin = 12.4791879307471 | erot = 12.3474886698862 | epot = -75.34095201925 | etot = -50.5142754186168 +77000 ekin = 12.2380594263604 | erot = 12.144566415658 | epot = -74.8969012602677 | etot = -50.5142754182493 +78000 ekin = 11.8710909455364 | erot = 11.9782430722432 | epot = -74.3636094349585 | etot = -50.5142754171789 +79000 ekin = 11.3949317822826 | erot = 11.84887925342 | epot = -73.7580864511053 | etot = -50.5142754154027 +80000 ekin = 10.8360121848374 | erot = 11.7571641077332 | epot = -73.1074517056643 | etot = -50.5142754130937 +81000 ekin = 10.2285029505798 | erot = 11.7036410573964 | epot = -72.4464194185294 | etot = -50.5142754105532 +82000 ekin = 9.61095186500213 | erot = 11.6876732074566 | epot = -71.8129004805938 | etot = -50.5142754081351 +83000 ekin = 9.02210953811349 | erot = 11.7064078446962 | epot = -71.242792788983 | etot = -50.5142754061733 +84000 ekin = 8.49658156957016 | erot = 11.7541576431601 | epot = -70.7650146176605 | etot = -50.5142754049302 +85000 ekin = 8.06096889575964 | erot = 11.8223883028468 | epot = -70.3976326031568 | etot = -50.5142754045504 +86000 ekin = 7.73111762512716 | erot = 11.9003213122135 | epot = -70.1457143423862 | etot = -50.5142754050455 +87000 ekin = 7.51095945896828 | erot = 11.9760199352957 | epot = -70.0012548008799 | etot = -50.514275406616 +88000 ekin = 7.39125161739554 | erot = 12.0367692288882 | epot = -69.9422962547364 | etot = -50.5142754084527 +89000 ekin = 7.35291960067921 | erot = 12.0715131146574 | epot = -69.9387081257094 | etot = -50.5142754103727 +90000 ekin = 7.3729215274092 | erot = 12.0742094418155 | epot = -69.961406381238 | etot = -50.5142754120133 +91000 ekin = 7.4267722576974 | erot = 12.0445134023044 | epot = -69.9855610731056 | etot = -50.5142754131038 +92000 ekin = 7.49195579980787 | erot = 11.9883651963209 | epot = -69.9945964096583 | etot = -50.5142754135295 +93000 ekin = 7.5503081081974 | erot = 11.9173535388122 | epot = -69.9819370603462 | etot = -50.5142754133367 +94000 ekin = 7.58924049100697 | erot = 11.8468330690197 | epot = -69.9503489726999 | etot = -50.5142754126733 +95000 ekin = 7.60200252044838 | erot = 11.7936183338064 | epot = -69.9098962660036 | etot = -50.5142754117489 +96000 ekin = 7.58730388646369 | erot = 11.77323103503 | epot = -69.8748103322621 | etot = -50.5142754107683 +97000 ekin = 7.54854000456031 | erot = 11.7975124404608 | epot = -69.8603278549306 | etot = -50.5142754099095 +98000 ekin = 7.49272694028264 | erot = 11.872919668758 | epot = -69.87992201836 | etot = -50.5142754093194 +99000 ekin = 7.42914947570204 | erot = 11.9995813313717 | epot = -69.9430062161896 | etot = -50.5142754091159 +100000 ekin = 7.36773967938537 | erot = 12.1710710801644 | epot = -70.053086168939 | etot = -50.5142754093892 +101000 ekin = 7.3173239708405 | erot = 12.3748173436283 | epot = -70.2064167246514 | etot = -50.5142754101825 +102000 ekin = 7.2840363832501 | erot = 12.593109795725 | epot = -70.3914215904381 | etot = -50.514275411463 +103000 ekin = 7.27028672218553 | erot = 12.8047065613068 | epot = -70.5892686965911 | etot = -50.5142754130988 +104000 ekin = 7.27461582345199 | erot = 12.9870305824868 | epot = -70.7759218207938 | etot = -50.5142754148549 +105000 ekin = 7.29256428498991 | erot = 13.1188507799835 | epot = -70.9256904813974 | etot = -50.514275416424 +106000 ekin = 7.31837884124412 | erot = 13.183170708698 | epot = -71.0158249674247 | etot = -50.5142754174826 +107000 ekin = 7.3471237151123 | erot = 13.169898927461 | epot = -71.0312980603379 | etot = -50.5142754177645 +108000 ekin = 7.37665826766646 | erot = 13.0778272245807 | epot = -70.9687609093646 | etot = -50.5142754171175 +109000 ekin = 7.40901890869153 | erot = 12.9155349189492 | epot = -70.8388292431735 | etot = -50.5142754155327 +110000 ekin = 7.45094132862704 | erot = 12.7010355373246 | epot = -70.6662522790932 | etot = -50.5142754131415 +111000 ekin = 7.51347081219303 | erot = 12.4602014961901 | epot = -70.4879477185801 | etot = -50.5142754101971 +112000 ekin = 7.61074849763162 | erot = 12.2241598717142 | epot = -70.3491837763871 | etot = -50.5142754070413 +113000 ekin = 7.75811427376732 | erot = 12.0259242572136 | epot = -70.2983139350622 | etot = -50.5142754040813 +114000 ekin = 7.96968357180692 | erot = 11.8965473949297 | epot = -70.3805063684924 | etot = -50.5142754017558 +115000 ekin = 8.25649742679491 | erot = 11.8610413387419 | epot = -70.6318141648425 | etot = -50.5142753993057 +116000 ekin = 8.62901108799855 | erot = 11.9338020389727 | epot = -71.077088526737 | etot = -50.5142753997658 +117000 ekin = 9.07979306129298 | erot = 12.1168310649588 | epot = -71.7108995279887 | etot = -50.5142754017369 +118000 ekin = 9.58966909202019 | erot = 12.3984864178243 | epot = -72.5024309149993 | etot = -50.5142754051548 +119000 ekin = 10.1306989356931 | erot = 12.7538188996423 | epot = -73.3987932450655 | etot = -50.5142754097302 +120000 ekin = 10.6681502559759 | erot = 13.1469968867666 | epot = -74.3294225577248 | etot = -50.5142754149823 +121000 ekin = 11.1636445520065 | erot = 13.535473044617 | epot = -75.2133930169258 | etot = -50.5142754203023 +122000 ekin = 11.5789797549587 | erot = 13.8753321908118 | epot = -75.9685873708276 | etot = -50.5142754250571 +123000 ekin = 11.8800282928175 | erot = 14.1269962436829 | epot = -76.521299965185 | etot = -50.5142754286847 +124000 ekin = 12.040150051494 | erot = 14.2603474738973 | epot = -76.8147729561726 | etot = -50.5142754307813 +125000 ekin = 12.0426917567894 | erot = 14.2584040043201 | epot = -76.8153711922698 | etot = -50.5142754311602 +126000 ekin = 11.8823151169307 | erot = 14.1189492121665 | epot = -76.5155397589617 | etot = -50.5142754298644 +127000 ekin = 11.5650853952459 | erot = 13.8539357927778 | epot = -75.9332966151645 | etot = -50.5142754271407 +128000 ekin = 11.1074426377014 | erot = 13.4869506143891 | epot = -75.1086686754623 | etot = -50.5142754233718 +129000 ekin = 10.5343384717438 | erot = 13.0494015453618 | epot = -74.0980154361011 | etot = -50.5142754189956 +130000 ekin = 9.87690872398553 | erot = 12.576259576003 | epot = -72.9674437144188 | etot = -50.5142754144302 +131000 ekin = 9.17004712473897 | erot = 12.1021279223491 | epot = -71.7864504571086 | etot = -50.5142754100205 +132000 ekin = 8.45013853633907 | erot = 11.6581576779304 | epot = -70.6225716202886 | etot = -50.5142754060192 +133000 ekin = 7.75306702335383 | erot = 11.2700074960012 | epot = -69.5373499219523 | etot = -50.5142754025972 +134000 ekin = 7.11230829825862 | erot = 10.9564870021566 | epot = -68.5830707008209 | etot = -50.5142754004056 +135000 ekin = 6.55612439193876 | erot = 10.7277682649143 | epot = -67.7981680553211 | etot = -50.5142753984681 +136000 ekin = 6.10819187149973 | erot = 10.5892176988539 | epot = -67.211684967683 | etot = -50.5142753973294 +137000 ekin = 5.78608197421766 | erot = 10.5405205028491 | epot = -66.8408778740874 | etot = -50.5142753970207 +138000 ekin = 5.60007006615214 | erot = 10.575791335008 | epot = -66.6901367986829 | etot = -50.5142753975228 +139000 ekin = 5.55268795111655 | erot = 10.6843332994606 | epot = -66.751296649329 | etot = -50.5142753987518 +140000 ekin = 5.63899580381936 | erot = 10.8516980543454 | epot = -67.00496925871 | etot = -50.5142754005452 +141000 ekin = 5.84764919447641 | erot = 11.0611136462022 | epot = -67.4230382433494 | etot = -50.5142754026708 +142000 ekin = 6.16264005598841 | erot = 11.2952393652931 | epot = -67.9721548261423 | etot = -50.5142754048608 +143000 ekin = 6.56539680065064 | erot = 11.5380449116312 | epot = -68.6177171191527 | etot = -50.5142754068709 +144000 ekin = 7.03681705533687 | erot = 11.7764583665001 | epot = -69.3275508303693 | etot = -50.5142754085323 +145000 ekin = 7.55883117515936 | erot = 12.0018872087092 | epot = -70.074993793568 | etot = -50.5142754096994 +146000 ekin = 8.11525467293437 | erot = 12.2097777634791 | epot = -70.8393078470414 | etot = -50.5142754106279 +147000 ekin = 8.69187535303815 | erot = 12.3979831782877 | epot = -71.604133942692 | etot = -50.5142754113661 +148000 ekin = 9.27596343938009 | erot = 12.5659623821079 | epot = -72.3562012335829 | etot = -50.5142754120949 +149000 ekin = 9.85549786713835 | erot = 12.7129927814329 | epot = -73.0827660615442 | etot = -50.5142754129729 +150000 ekin = 10.418396768649 | erot = 12.8366697845745 | epot = -73.769341967324 | etot = -50.5142754141005 +151000 ekin = 10.9519669544071 | erot = 12.9320291475711 | epot = -74.3982715174723 | etot = -50.5142754154942 +152000 ekin = 11.4426825170492 | erot = 12.9914579844155 | epot = -74.9484159185624 | etot = -50.5142754170976 +153000 ekin = 11.876317648688 | erot = 13.0054164817443 | epot = -75.3960095492288 | etot = -50.5142754187965 +154000 ekin = 12.2384007603461 | erot = 12.9636415213673 | epot = -75.7163177021576 | etot = -50.5142754204442 +155000 ekin = 12.5149348410733 | erot = 12.8565997645001 | epot = -75.8858100274551 | etot = -50.5142754218817 +156000 ekin = 12.6933342582482 | erot = 12.6769330808811 | epot = -75.8845427620791 | etot = -50.5142754229498 +157000 ekin = 12.7635394773922 | erot = 12.4207265619602 | epot = -75.6985414628484 | etot = -50.514275423496 +158000 ekin = 12.7192609300225 | erot = 12.0885427176416 | epot = -75.3220790710407 | etot = -50.5142754233766 +159000 ekin = 12.5592455089091 | erot = 11.6862409532771 | epot = -74.7597618846584 | etot = -50.5142754224722 +160000 ekin = 12.288354457994 | erot = 11.2255943810305 | epot = -74.0282242597334 | etot = -50.5142754207088 +161000 ekin = 11.9181388689072 | erot = 10.7246248575609 | epot = -73.1570391445684 | etot = -50.5142754181004 +162000 ekin = 11.4665846354836 | erot = 10.2074983581298 | epot = -72.1883584083817 | etot = -50.5142754147683 +163000 ekin = 10.9568419276688 | erot = 9.70380592719131 | epot = -71.1749232658142 | etot = -50.5142754109541 +164000 ekin = 10.415038281725 | erot = 9.24702033764179 | epot = -70.1763340263581 | etot = -50.5142754069913 +165000 ekin = 9.86757905055464 | erot = 8.87218491764896 | epot = -69.254039371451 | etot = -50.5142754032474 +166000 ekin = 9.33851143760975 | erot = 8.6130347778522 | epot = -68.4658216155254 | etot = -50.5142754000635 +167000 ekin = 8.84748730504085 | erot = 8.49893907243694 | epot = -67.8607017751746 | etot = -50.5142753976968 +168000 ekin = 8.40864571542269 | erot = 8.55215074312135 | epot = -67.4750718548298 | etot = -50.5142753962858 +169000 ekin = 8.03045700864842 | erot = 8.78581375895569 | epot = -67.3305461634548 | etot = -50.5142753958506 +170000 ekin = 7.71636101684918 | erot = 9.20299038162971 | epot = -67.4336267947997 | etot = -50.5142753963208 +171000 ekin = 7.46715080109723 | erot = 9.79683187833268 | epot = -67.77825807604 | etot = -50.5142753966101 +172000 ekin = 7.28585658179886 | erot = 10.5506327822701 | epot = -68.3507647629954 | etot = -50.5142753989265 +173000 ekin = 7.16416011926273 | erot = 11.4382460333911 | epot = -69.1166815543033 | etot = -50.5142754016495 +174000 ekin = 7.09132968419416 | erot = 12.4279054681619 | epot = -70.0335105569907 | etot = -50.5142754046347 +175000 ekin = 7.05634491974703 | erot = 13.4842000875638 | epot = -71.0548204150808 | etot = -50.51427540777 +176000 ekin = 7.04815622786012 | erot = 14.5697180480002 | epot = -72.1321496868147 | etot = -50.5142754109544 +177000 ekin = 7.05589089928332 | erot = 15.6465151520296 | epot = -73.2166814653926 | etot = -50.5142754140797 +178000 ekin = 7.06870996384048 | erot = 16.6778391096179 | epot = -74.2608244904897 | etot = -50.5142754170313 +179000 ekin = 7.07565875636352 | erot = 17.6303035880064 | epot = -75.2202377640034 | etot = -50.5142754196335 +180000 ekin = 7.06640718471778 | erot = 18.475580236099 | epot = -76.0562628425591 | etot = -50.5142754217424 +181000 ekin = 7.03211004009704 | erot = 19.1916515774748 | epot = -76.7380370407789 | etot = -50.5142754232071 +182000 ekin = 6.96555336524938 | erot = 19.7646727182898 | epot = -77.2445015091219 | etot = -50.5142754255827 +183000 ekin = 6.86135102663214 | erot = 20.1806311279207 | epot = -77.5562575806635 | etot = -50.5142754261107 +184000 ekin = 6.71513119692684 | erot = 20.4321176363584 | epot = -77.6615242591428 | etot = -50.5142754258575 +185000 ekin = 6.52573507255774 | erot = 20.5251927864044 | epot = -77.5652032838376 | etot = -50.5142754248754 +186000 ekin = 6.29640349453609 | erot = 20.4725850987713 | epot = -77.2832640165641 | etot = -50.5142754232567 +187000 ekin = 6.0352483563431 | erot = 20.2918463237094 | epot = -76.8413701011687 | etot = -50.5142754211162 +188000 ekin = 5.75534624813142 | erot = 20.003513474993 | epot = -76.2731351417105 | etot = -50.5142754185861 +189000 ekin = 5.47428677235273 | erot = 19.6288299760677 | epot = -75.6173921644552 | etot = -50.5142754160348 +190000 ekin = 5.21304528645338 | erot = 19.1884702895163 | epot = -74.9157909892313 | etot = -50.5142754132617 +191000 ekin = 4.99413978963197 | erot = 18.7029827292113 | epot = -74.2113979294859 | etot = -50.5142754106427 +192000 ekin = 4.83931815322826 | erot = 18.191274780975 | epot = -73.5448683425773 | etot = -50.5142754083741 +193000 ekin = 4.76714699157977 | erot = 17.6700691054177 | epot = -72.9514915036075 | etot = -50.51427540661 +194000 ekin = 4.79094358958925 | erot = 17.1536396953267 | epot = -72.4588586903521 | etot = -50.5142754054362 +195000 ekin = 4.91743571189986 | erot = 16.6538363084239 | epot = -72.0855474251812 | etot = -50.5142754048574 +196000 ekin = 5.1463565099702 | erot = 16.1803427452281 | epot = -71.8409746600068 | etot = -50.5142754048085 +197000 ekin = 5.4709576937409 | erot = 15.741043259991 | epot = -71.7262763589156 | etot = -50.5142754051837 +198000 ekin = 5.87922858422111 | erot = 15.3423400565245 | epot = -71.7358440466092 | etot = -50.5142754058636 +199000 ekin = 6.35549663143683 | erot = 14.9892917891059 | epot = -71.8590638272886 | etot = -50.5142754067459 +200000 ekin = 6.8820758632859 | erot = 14.6855189973232 | epot = -72.081870268366 | etot = -50.514275407757 +201000 ekin = 7.44070643690184 | erot = 14.4329169816303 | epot = -72.3878988273838 | etot = -50.5142754088517 +202000 ekin = 8.01364908712578 | erot = 14.2312922771998 | epot = -72.7592167743313 | etot = -50.5142754100058 +203000 ekin = 8.58441531263517 | erot = 14.0780678440199 | epot = -73.176758567858 | etot = -50.5142754112029 +204000 ekin = 9.13819316347435 | erot = 13.9681780326677 | epot = -73.6206466085633 | etot = -50.5142754124213 +205000 ekin = 9.66205791777544 | erot = 13.8942152360292 | epot = -74.0705485674246 | etot = -50.5142754136199 +206000 ekin = 10.1450467911598 | erot = 13.8468542669147 | epot = -74.5061764728694 | etot = -50.5142754147949 +207000 ekin = 10.5781443228252 | erot = 13.8152589579854 | epot = -74.9076786967007 | etot = -50.5142754158901 +208000 ekin = 10.9541942360374 | erot = 13.7878179109787 | epot = -75.2562875638908 | etot = -50.5142754168747 +209000 ekin = 11.2677463035536 | erot = 13.7528525924388 | epot = -75.5348743137186 | etot = -50.5142754177263 +210000 ekin = 11.5148381182878 | erot = 13.6992490106657 | epot = -75.7283625473805 | etot = -50.5142754184271 +211000 ekin = 11.6927279463145 | erot = 13.617054323805 | epot = -75.8240576890846 | etot = -50.5142754189651 +212000 ekin = 11.7996107409576 | erot = 13.4980938589365 | epot = -75.8119800191655 | etot = -50.5142754192714 +213000 ekin = 11.8343576841856 | erot = 13.3367031669184 | epot = -75.6853362705999 | etot = -50.5142754194959 +214000 ekin = 11.7963237462782 | erot = 13.1291697339432 | epot = -75.4397688997533 | etot = -50.514275419532 +215000 ekin = 11.6852668694912 | erot = 12.874430284688 | epot = -75.0739725735796 | etot = -50.5142754194004 +216000 ekin = 11.5014303659838 | erot = 12.5741401329483 | epot = -74.5898459180426 | etot = -50.5142754191105 +217000 ekin = 11.2458820823737 | erot = 12.2323072888261 | epot = -73.9924647898455 | etot = -50.5142754186458 +218000 ekin = 10.9212463786256 | erot = 11.8549524898054 | epot = -73.2904742863558 | etot = -50.5142754179248 +219000 ekin = 10.532960707104 | erot = 11.4501226259861 | epot = -72.4973587498683 | etot = -50.5142754167781 +220000 ekin = 10.0910611337979 | erot = 11.0285507859445 | epot = -71.6338873347119 | etot = -50.5142754149696 +221000 ekin = 9.61219796243461 | erot = 10.6049025440457 | epot = -70.7313759187632 | etot = -50.5142754122829 +222000 ekin = 9.12115937360566 | erot = 10.1989791085933 | epot = -69.8344138908757 | etot = -50.5142754086768 +223000 ekin = 8.65086680646373 | erot = 9.83578310548002 | epot = -69.0009253163689 | etot = -50.5142754044252 +224000 ekin = 8.23994052341592 | erot = 9.54342912562408 | epot = -68.2976450491949 | etot = -50.5142754001549 +225000 ekin = 7.92770828799823 | erot = 9.34870111081389 | epot = -67.7906847955069 | etot = -50.5142753966948 +226000 ekin = 7.74769423456563 | erot = 9.27124602944927 | epot = -67.5332156588595 | etot = -50.5142753948446 +227000 ekin = 7.72151333456704 | erot = 9.31824720259694 | epot = -67.5540359321235 | etot = -50.5142753949595 +228000 ekin = 7.8550934831219 | erot = 9.4823063677855 | epot = -67.8516752474312 | etot = -50.5142753965238 +229000 ekin = 8.13704792667924 | erot = 9.74526659084824 | epot = -68.3965899178452 | etot = -50.5142754003177 +230000 ekin = 8.54211975827146 | erot = 10.0762112157472 | epot = -69.1326063789155 | etot = -50.5142754048968 +231000 ekin = 9.03730612207804 | erot = 10.4369573689899 | epot = -69.9885389005796 | etot = -50.5142754095116 +232000 ekin = 9.58655681927191 | erot = 10.7906593081327 | epot = -70.8914915409894 | etot = -50.5142754135848 +233000 ekin = 10.1548693407455 | erot = 11.1065562702293 | epot = -71.7757010277636 | etot = -50.5142754167888 +234000 ekin = 10.7108776684946 | erot = 11.3626339427593 | epot = -72.5877870303025 | etot = -50.5142754190486 +235000 ekin = 11.227991529631 | erot = 11.5461467437172 | epot = -73.2884136938095 | etot = -50.5142754204614 +236000 ekin = 11.6845296184684 | erot = 11.6525082369783 | epot = -73.8513132774546 | etot = -50.5142754220079 +237000 ekin = 12.0579257921087 | erot = 11.6840457725785 | epot = -74.256246987397 | etot = -50.5142754227097 +238000 ekin = 12.3279512217304 | erot = 11.6453539329295 | epot = -74.4875805777133 | etot = -50.5142754230534 +239000 ekin = 12.4822356739966 | erot = 11.5417603171798 | epot = -74.5382714141925 | etot = -50.5142754230161 +240000 ekin = 12.5140319304705 | erot = 11.3798400951642 | epot = -74.4081474481376 | etot = -50.5142754225029 +241000 ekin = 12.4234383523719 | erot = 11.1674085806387 | epot = -74.1051223544116 | etot = -50.514275421401 +242000 ekin = 12.2186033883425 | erot = 10.9138071750467 | epot = -73.6466859829904 | etot = -50.5142754196012 +243000 ekin = 11.9165339535847 | erot = 10.6303079140403 | epot = -73.0611172847419 | etot = -50.5142754171169 +244000 ekin = 11.5429037221883 | erot = 10.3301144758677 | epot = -72.3872936120617 | etot = -50.5142754140058 +245000 ekin = 11.1308004491742 | erot = 10.0279651152867 | epot = -71.6730409749902 | etot = -50.5142754105293 +246000 ekin = 10.7178963481095 | erot = 9.73923384809003 | epot = -70.9714056032603 | etot = -50.5142754070608 +247000 ekin = 10.3421796192255 | erot = 9.47853790668733 | epot = -70.3349929299394 | etot = -50.5142754040265 +248000 ekin = 10.0370371760671 | erot = 9.25823648339794 | epot = -69.8095490613008 | etot = -50.5142754018358 +249000 ekin = 9.82809079046689 | erot = 9.08725211025908 | epot = -69.4296183010316 | etot = -50.5142754003056 +250000 ekin = 9.7301811790438 | erot = 8.96958696148604 | epot = -69.2140435411877 | etot = -50.5142754006578 +251000 ekin = 9.73984053867505 | erot = 8.90312708508932 | epot = -69.1572430257791 | etot = -50.5142754020147 +252000 ekin = 9.84186771029651 | erot = 8.88191102821177 | epot = -69.2380541425503 | etot = -50.5142754040421 +253000 ekin = 10.0131035686047 | erot = 8.89763848171037 | epot = -69.4250174566696 | etot = -50.5142754063545 +254000 ekin = 10.2265753155538 | erot = 8.94123900967878 | epot = -69.6820897338543 | etot = -50.5142754086217 +255000 ekin = 10.4552485961449 | erot = 9.00423312864855 | epot = -69.9737571353835 | etot = -50.5142754105901 +256000 ekin = 10.6747348456466 | erot = 9.07982990112379 | epot = -70.2688401589834 | etot = -50.514275412213 +257000 ekin = 10.8646942922507 | erot = 9.16274367319122 | epot = -70.5417133788841 | etot = -50.5142754134422 +258000 ekin = 11.0093996909192 | erot = 9.24945580314207 | epot = -70.7731309083504 | etot = -50.5142754142891 +259000 ekin = 11.0977947702441 | erot = 9.33830301516425 | epot = -70.9503732001606 | etot = -50.5142754147522 +260000 ekin = 11.1234502408098 | erot = 9.42959720860747 | epot = -71.0673228642354 | etot = -50.5142754148182 +261000 ekin = 11.0846553116714 | erot = 9.52592259400152 | epot = -71.1248533201204 | etot = -50.5142754144474 +262000 ekin = 10.984638316139 | erot = 9.63253179681266 | epot = -71.1314455270241 | etot = -50.5142754140724 +263000 ekin = 10.8299323585395 | erot = 9.75337886021491 | epot = -71.0975866314619 | etot = -50.5142754127075 +264000 ekin = 10.6322589076009 | erot = 9.89661561772529 | epot = -71.043149936365 | etot = -50.5142754110388 +265000 ekin = 10.4088137866306 | erot = 10.0729935919341 | epot = -70.9960827876143 | etot = -50.5142754090497 +266000 ekin = 10.1805628465601 | erot = 10.2939584250778 | epot = -70.9887966786993 | etot = -50.5142754070614 +267000 ekin = 9.96994974150393 | erot = 10.5688816981301 | epot = -71.0531068450853 | etot = -50.5142754054513 +268000 ekin = 9.79794557249612 | erot = 10.9022495131634 | epot = -71.2144704902405 | etot = -50.514275404581 +269000 ekin = 9.68133719080967 | erot = 11.2909602515362 | epot = -71.4865728471559 | etot = -50.51427540481 +270000 ekin = 9.62864440995091 | erot = 11.7231927403034 | epot = -71.8661125564593 | etot = -50.514275406205 +271000 ekin = 9.63922421059774 | erot = 12.1783004915323 | epot = -72.3318001107749 | etot = -50.5142754086448 +272000 ekin = 9.70377142417398 | erot = 12.6284925682459 | epot = -72.8465394041799 | etot = -50.51427541176 +273000 ekin = 9.8063511269751 | erot = 13.0424803665411 | epot = -73.3631069085421 | etot = -50.5142754150259 +274000 ekin = 9.92762957285844 | erot = 13.3902097774721 | epot = -73.8321147682193 | etot = -50.5142754178888 +275000 ekin = 10.0484619807246 | erot = 13.6476466829874 | epot = -74.2103840836058 | etot = -50.5142754198938 +276000 ekin = 10.1529836986312 | erot = 13.8005799704977 | epot = -74.4678390899012 | etot = -50.5142754207723 +277000 ekin = 10.2306208739454 | erot = 13.8468297581951 | epot = -74.5917260525716 | etot = -50.5142754204311 +278000 ekin = 10.2768285154679 | erot = 13.7964170571851 | epot = -74.5875209917308 | etot = -50.5142754190778 +279000 ekin = 10.2926887337975 | erot = 13.6696245090783 | epot = -74.4765886598105 | etot = -50.5142754169347 +280000 ekin = 10.2837511614433 | erot = 13.4944463812718 | epot = -74.2924729570549 | etot = -50.5142754143399 +281000 ekin = 10.2584490696337 | erot = 13.3029884943437 | epot = -74.0757129756518 | etot = -50.5142754116744 +282000 ekin = 10.2256707145218 | erot = 13.1261764968024 | epot = -73.8661226217319 | etot = -50.5142754104077 +283000 ekin = 10.1905670824271 | erot = 12.9864505984498 | epot = -73.6912930902104 | etot = -50.5142754093336 +284000 ekin = 10.1551014927832 | erot = 12.8990344595995 | epot = -73.5684113617333 | etot = -50.5142754093506 +285000 ekin = 10.1166174221453 | erot = 12.8680165955296 | epot = -73.4989094281387 | etot = -50.5142754104637 +286000 ekin = 10.0677495873385 | erot = 12.8863469806722 | epot = -73.4683719803649 | etot = -50.5142754123541 +287000 ekin = 9.99824250893113 | erot = 12.9388664872155 | epot = -73.451384410478 | etot = -50.5142754143313 +288000 ekin = 9.89878072361279 | erot = 13.0083713387396 | epot = -73.4214274778747 | etot = -50.5142754155222 +289000 ekin = 9.76588531823301 | erot = 13.0828123958642 | epot = -73.3629731293727 | etot = -50.5142754152755 +290000 ekin = 9.60570842713546 | erot = 13.1602378251788 | epot = -73.2802216658707 | etot = -50.5142754135565 +291000 ekin = 9.43434667886679 | erot = 13.2486965863666 | epot = -73.1973186762433 | etot = -50.5142754110099 +292000 ekin = 9.27394835180298 | erot = 13.3611401460319 | epot = -73.1493639064103 | etot = -50.5142754085754 +293000 ekin = 9.14636730713516 | erot = 13.508296111862 | epot = -73.1689388261846 | etot = -50.5142754071874 +294000 ekin = 9.06768252918386 | erot = 13.6923254511167 | epot = -73.274283387418 | etot = -50.5142754071174 +295000 ekin = 9.04532028964203 | erot = 13.9047980939014 | epot = -73.4643937919253 | etot = -50.5142754083819 +296000 ekin = 9.07685514216932 | erot = 14.1273095688263 | epot = -73.7184401215834 | etot = -50.5142754105878 +297000 ekin = 9.15243484563929 | erot = 14.3349675764924 | epot = -74.0016778353859 | etot = -50.5142754132543 +298000 ekin = 9.25735642260993 | erot = 14.5009144267095 | epot = -74.272546265234 | etot = -50.5142754159145 +299000 ekin = 9.37408501219885 | erot = 14.6008610261479 | epot = -74.4892214566812 | etot = -50.5142754183345 +300000 ekin = 9.48403035595357 | erot = 14.6171008230997 | epot = -74.6154065990458 | etot = -50.5142754199925 +301000 ekin = 9.56941047833026 | erot = 14.5422411099529 | epot = -74.6259270092226 | etot = -50.5142754209395 +302000 ekin = 9.61327914963467 | erot = 14.378723713019 | epot = -74.5062782840107 | etot = -50.5142754213571 +303000 ekin = 9.60019007969869 | erot = 14.1333232517767 | epot = -74.247788754271 | etot = -50.5142754227957 +304000 ekin = 9.51663443757369 | erot = 13.8077649608907 | epot = -73.8386748218732 | etot = -50.5142754234088 +305000 ekin = 9.35052324456569 | erot = 13.4126572581527 | epot = -73.2774559257932 | etot = -50.5142754230748 +306000 ekin = 9.092386148072 | erot = 12.9580617085375 | epot = -72.5647232811115 | etot = -50.514275424502 +307000 ekin = 8.73005981828168 | erot = 12.4440345689812 | epot = -71.6883698129516 | etot = -50.5142754256887 +308000 ekin = 8.25664133386104 | erot = 11.8703174730556 | epot = -70.6412342327938 | etot = -50.5142754258772 +309000 ekin = 7.68019887870488 | erot = 11.2440321634392 | epot = -69.4385064478165 | etot = -50.5142754056724 +310000 ekin = 6.10737245374142 | erot = 10.002228414897 | epot = -66.6238758338137 | etot = -50.5142749651753 +311000 ekin = 6.50516631276161 | erot = 8.43886202715248 | epot = -65.4583031837191 | etot = -50.514274843805 +312000 ekin = 8.70116484241941 | erot = 7.89328716556354 | epot = -67.1087266850217 | etot = -50.5142746770387 +313000 ekin = 8.86124124004463 | erot = 7.60650277386486 | epot = -66.9820187089931 | etot = -50.5142746950836 +314000 ekin = 8.98375855328481 | erot = 7.42590866136671 | epot = -66.9239419073455 | etot = -50.514274692694 +315000 ekin = 9.08224545794751 | erot = 7.35030056649325 | epot = -66.9468207149303 | etot = -50.5142746904895 +316000 ekin = 9.18875804710271 | erot = 7.3745853881851 | epot = -67.0776181243804 | etot = -50.5142746890926 +317000 ekin = 9.33052371804657 | erot = 7.48774538838077 | epot = -67.3325437958086 | etot = -50.5142746893812 +318000 ekin = 9.51917570866743 | erot = 7.66478668187902 | epot = -67.698237081594 | etot = -50.5142746910475 +319000 ekin = 9.75242332648387 | erot = 7.87397921140609 | epot = -68.1406772315323 | etot = -50.5142746936424 +320000 ekin = 10.0191832997486 | erot = 8.08576089652625 | epot = -68.6192188931081 | etot = -50.5142746968332 +321000 ekin = 10.2991596304326 | erot = 8.27181002887399 | epot = -69.0852443594221 | etot = -50.5142747001155 +322000 ekin = 10.5668594668805 | erot = 8.40836857708763 | epot = -69.4895027468579 | etot = -50.5142747028898 +323000 ekin = 10.7967867214542 | erot = 8.47975301094411 | epot = -69.790814435656 | etot = -50.5142747032577 +324000 ekin = 10.9735635054938 | erot = 8.48122286684698 | epot = -69.9690610761778 | etot = -50.5142747038371 +325000 ekin = 11.0878819432239 | erot = 8.41951775675473 | epot = -70.0216744027954 | etot = -50.5142747028168 +326000 ekin = 11.1347107227788 | erot = 8.31335610180601 | epot = -69.9623415249674 | etot = -50.5142747003826 +327000 ekin = 11.1183799650552 | erot = 8.19353318202614 | epot = -69.8261878441104 | etot = -50.5142746970291 +328000 ekin = 11.0497327326504 | erot = 8.09852253416955 | epot = -69.6625299601751 | etot = -50.5142746933551 +329000 ekin = 10.9426003402541 | erot = 8.06872590413947 | epot = -69.5256009343306 | etot = -50.514274689937 +330000 ekin = 10.8106057636499 | erot = 8.14099901902345 | epot = -69.465879469905 | etot = -50.5142746872316 +331000 ekin = 10.6649041616717 | erot = 8.34394296354098 | epot = -69.5231218107424 | etot = -50.5142746855298 +332000 ekin = 10.5130013374487 | erot = 8.69446319291375 | epot = -69.7217392153338 | etot = -50.5142746849714 +333000 ekin = 10.3584993437686 | erot = 9.19578452270885 | epot = -70.068558552037 | etot = -50.5142746855595 +334000 ekin = 10.2015206739134 | erot = 9.83691053813619 | epot = -70.5527058992349 | etot = -50.5142746871853 +335000 ekin = 10.039533591642 | erot = 10.5934602800325 | epot = -71.1472685613235 | etot = -50.5142746896489 +336000 ekin = 9.86837013790453 | erot = 11.4297871185518 | epot = -71.8124319491329 | etot = -50.5142746926766 +337000 ekin = 9.68329052895473 | erot = 12.3021498009615 | epot = -72.4997150262984 | etot = -50.5142746963822 +338000 ekin = 9.47975699832246 | erot = 13.1586156684166 | epot = -73.1526473662513 | etot = -50.5142746995123 +339000 ekin = 9.25386163521108 | erot = 13.9501138811546 | epot = -73.7182502184674 | etot = -50.5142747021017 +340000 ekin = 9.0041124705003 | erot = 14.6361003739376 | epot = -74.1544875483691 | etot = -50.5142747039313 +341000 ekin = 8.73210815872213 | erot = 15.1850150670298 | epot = -74.431397930643 | etot = -50.5142747048911 +342000 ekin = 8.44257602321301 | erot = 15.5760933936512 | epot = -74.5329441218357 | etot = -50.5142747049715 +343000 ekin = 8.14306068344561 | erot = 15.7999489751116 | epot = -74.457284362799 | etot = -50.5142747042418 +344000 ekin = 7.84335230652546 | erot = 15.85820178893 | epot = -74.2158287982668 | etot = -50.5142747028113 +345000 ekin = 7.55476158127004 | erot = 15.7625218310027 | epot = -73.8315581130777 | etot = -50.514274700805 +346000 ekin = 7.28933152870106 | erot = 15.5333922679153 | epot = -73.3369984949705 | etot = -50.5142746983542 +347000 ekin = 7.05903031456423 | erot = 15.1987186623017 | epot = -72.7720236724687 | etot = -50.5142746956027 +348000 ekin = 6.8749234811854 | erot = 14.7922321909521 | epot = -72.1814303648537 | etot = -50.5142746927162 +349000 ekin = 6.74631360360857 | erot = 14.3515585684733 | epot = -71.612146861975 | etot = -50.5142746898931 +350000 ekin = 6.6798666945979 | erot = 13.9158727832157 | epot = -71.1100141651634 | etot = -50.5142746873498 +351000 ekin = 6.67881215224917 | erot = 13.5231979606908 | epot = -70.7162847982477 | etot = -50.5142746853078 +352000 ekin = 6.74233002325304 | erot = 13.2075061614665 | epot = -70.4641108686907 | etot = -50.5142746839711 +353000 ekin = 6.86523168135804 | erot = 12.99583142007 | epot = -70.3753377849391 | etot = -50.5142746835111 +354000 ekin = 7.03799439994906 | erot = 12.9056193290381 | epot = -70.4578884130328 | etot = -50.5142746840457 +355000 ekin = 7.24717151819179 | erot = 12.9425723794625 | epot = -70.704018583276 | etot = -50.5142746856217 +356000 ekin = 7.4761877974731 | erot = 13.0993511152901 | epot = -71.0898136009402 | etot = -50.514274688177 +357000 ekin = 7.70655379468214 | erot = 13.3555627807251 | epot = -71.576391266919 | etot = -50.5142746915118 +358000 ekin = 7.91949851741237 | erot = 13.6794128875102 | epot = -72.1131861002074 | etot = -50.5142746952848 +359000 ekin = 8.09792001680045 | erot = 14.0311122671652 | epot = -72.643306983018 | etot = -50.5142746990523 +360000 ekin = 8.22841418973107 | erot = 14.3676693799534 | epot = -73.1103582720264 | etot = -50.514274702342 +361000 ekin = 8.30307067049387 | erot = 14.6487380645247 | epot = -73.4660834390475 | etot = -50.5142747040289 +362000 ekin = 8.32057496602261 | erot = 14.8452541250431 | epot = -73.6801037963478 | etot = -50.514274705282 +363000 ekin = 8.28596637426031 | erot = 14.9355049197912 | epot = -73.7357459994441 | etot = -50.5142747053926 +364000 ekin = 8.21051030663795 | erot = 14.9080133756924 | epot = -73.6327983867719 | etot = -50.5142747044415 +365000 ekin = 8.11062074727325 | erot = 14.7623286020347 | epot = -73.3872240519604 | etot = -50.5142747026524 +366000 ekin = 8.00603056266532 | erot = 14.5073568469375 | epot = -73.0276621099553 | etot = -50.5142747003525 +367000 ekin = 7.91744023302101 | erot = 14.1587217211998 | epot = -72.5904366521256 | etot = -50.5142746979048 +368000 ekin = 7.86392049102369 | erot = 13.7358279103901 | epot = -72.114023097055 | etot = -50.5142746956412 +369000 ekin = 7.86042077697011 | erot = 13.2593035824029 | epot = -71.6339990531807 | etot = -50.5142746938077 +370000 ekin = 7.91575681906267 | erot = 12.7493098978033 | epot = -71.1793414093916 | etot = -50.5142746925256 +371000 ekin = 8.0314176515605 | erot = 12.224882599033 | epot = -70.7705749423856 | etot = -50.5142746917921 +372000 ekin = 8.2014344867836 | erot = 11.7041154007154 | epot = -70.4198245790021 | etot = -50.5142746915031 +373000 ekin = 8.41338088911726 | erot = 11.2047322600046 | epot = -70.132387840622 | etot = -50.5142746915001 +374000 ekin = 8.65035651211555 | erot = 10.7445296546692 | epot = -69.9091608583952 | etot = -50.5142746916105 +375000 ekin = 8.8936146386472 | erot = 10.3413213234561 | epot = -69.7492106537874 | etot = -50.5142746916841 +376000 ekin = 9.1253714435836 | erot = 10.0122766242485 | epot = -69.6519227594581 | etot = -50.514274691626 +377000 ekin = 9.33127044534337 | erot = 9.77273697837441 | epot = -69.6182821151407 | etot = -50.5142746914229 +378000 ekin = 9.50196666763184 | erot = 9.63465665477537 | epot = -69.650898013574 | etot = -50.5142746911668 +379000 ekin = 9.63341647872386 | erot = 9.60484799639576 | epot = -69.752539166967 | etot = -50.5142746918473 +380000 ekin = 9.72259425985655 | erot = 9.68264926837001 | epot = -69.9195182203078 | etot = -50.5142746920812 +381000 ekin = 9.76882857105924 | erot = 9.85976932385756 | epot = -70.1428725876487 | etot = -50.5142746927319 +382000 ekin = 9.77534265376213 | erot = 10.1216764958066 | epot = -70.4112938433178 | etot = -50.514274693749 +383000 ekin = 9.74553082877612 | erot = 10.4488490599493 | epot = -70.708654583621 | etot = -50.5142746948956 +384000 ekin = 9.68350130853765 | erot = 10.8197410298538 | epot = -71.0175170342467 | etot = -50.5142746958552 +385000 ekin = 9.5954111192781 | erot = 11.2139279084422 | epot = -71.3236137241221 | etot = -50.5142746964018 +386000 ekin = 9.49051238892938 | erot = 11.614249506982 | epot = -71.6190365924349 | etot = -50.5142746965235 +387000 ekin = 9.38093820527632 | erot = 12.0071365317705 | epot = -71.9023494334877 | etot = -50.5142746964408 +388000 ekin = 9.27994371657981 | erot = 12.3811396839122 | epot = -72.1753580970018 | etot = -50.5142746965098 +389000 ekin = 9.19914674274271 | erot = 12.7246960950101 | epot = -72.4381175345215 | etot = -50.5142746967686 +390000 ekin = 9.14582012533032 | erot = 13.0260688102847 | epot = -72.6861636335371 | etot = -50.5142746979221 +391000 ekin = 9.12133255589048 | erot = 13.2696465843341 | epot = -72.9052538397012 | etot = -50.5142746994766 +392000 ekin = 9.12142280934788 | erot = 13.4389248950445 | epot = -73.0746224053982 | etot = -50.5142747010059 +393000 ekin = 9.1381719641129 | erot = 13.5212229550151 | epot = -73.1736696211337 | etot = -50.5142747020057 +394000 ekin = 9.16298117431549 | erot = 13.5118244942784 | epot = -73.1890803706461 | etot = -50.5142747020522 +395000 ekin = 9.18964919962186 | erot = 13.4168358877668 | epot = -73.1207597883506 | etot = -50.514274700962 +396000 ekin = 9.21646132594111 | erot = 13.2536172301874 | epot = -72.9843532549932 | etot = -50.5142746988646 +397000 ekin = 9.24655582003865 | erot = 13.048360781714 | epot = -72.8091912979599 | etot = -50.5142746962072 +398000 ekin = 9.28632448604099 | erot = 12.8312285607892 | epot = -72.6318277404758 | etot = -50.5142746936456 +399000 ekin = 9.34221312080447 | erot = 12.63009249328 | epot = -72.4865803059712 | etot = -50.5142746918868 +400000 ekin = 9.41686913722861 | erot = 12.4642777025704 | epot = -72.3954215313006 | etot = -50.5142746915016 +401000 ekin = 9.50589901458469 | erot = 12.3397667936919 | epot = -72.3599405010301 | etot = -50.5142746927535 +402000 ekin = 9.59639944968567 | erot = 12.2470917660231 | epot = -72.3577659112033 | etot = -50.5142746954945 +403000 ekin = 9.66795983396075 | erot = 12.1626989619761 | epot = -72.3449334950877 | etot = -50.5142746991509 +404000 ekin = 9.69608913018285 | erot = 12.0539804141988 | epot = -72.2643442472069 | etot = -50.5142747028253 +405000 ekin = 9.65743908964136 | erot = 11.8874299823527 | epot = -72.0591437774434 | etot = -50.5142747054493 +406000 ekin = 9.53561319898212 | erot = 11.6383102531975 | epot = -71.6881981583051 | etot = -50.5142747061255 +407000 ekin = 9.3257730730707 | erot = 11.2990220058201 | epot = -71.1390697833488 | etot = -50.514274704458 +408000 ekin = 9.03640922282147 | erot = 10.8830678024735 | epot = -70.4337517260222 | etot = -50.5142747007272 +409000 ekin = 8.6897950835713 | erot = 10.4228266789006 | epot = -69.6268964554868 | etot = -50.5142746930149 +410000 ekin = 7.9560270357561 | erot = 9.9942714058413 | epot = -68.4645730787207 | etot = -50.5142746371233 +411000 ekin = 6.74655524928412 | erot = 10.0270618218395 | epot = -67.2878915397569 | etot = -50.5142744686333 +412000 ekin = 6.77788460765984 | erot = 10.2313763539054 | epot = -67.5235357279879 | etot = -50.5142747664226 +413000 ekin = 6.6178174617623 | erot = 9.9841680249977 | epot = -67.1162600910728 | etot = -50.5142746043128 +414000 ekin = 6.49546599326978 | erot = 9.85785035087921 | epot = -66.8675909469 | etot = -50.514274602751 +415000 ekin = 6.41727287248962 | erot = 9.86294960526658 | epot = -66.7944970800397 | etot = -50.5142746022835 +416000 ekin = 6.38652270868501 | erot = 10.0017061049924 | epot = -66.9025034163947 | etot = -50.5142746027173 +417000 ekin = 6.4020315533291 | erot = 10.2671783491741 | epot = -67.1834845063956 | etot = -50.5142746038924 +418000 ekin = 6.45904359291919 | erot = 10.6446827914202 | epot = -67.6180009900369 | etot = -50.5142746056975 +419000 ekin = 6.54999227104184 | erot = 11.1128009050149 | epot = -68.1770677840724 | etot = -50.5142746080157 +420000 ekin = 6.66500093978218 | erot = 11.6444776666554 | epot = -68.8237532173681 | etot = -50.5142746109305 +421000 ekin = 6.79216043872518 | erot = 12.2064235895659 | epot = -69.5128586425798 | etot = -50.5142746142886 +422000 ekin = 6.91773851390988 | erot = 12.7612933296174 | epot = -70.1933064611822 | etot = -50.5142746176549 +423000 ekin = 7.02685612353172 | erot = 13.2705085058938 | epot = -70.8116392505478 | etot = -50.5142746211223 +424000 ekin = 7.10547271092138 | erot = 13.6958822981288 | epot = -71.3156296329592 | etot = -50.5142746239091 +425000 ekin = 7.14257278346475 | erot = 14.0063216956977 | epot = -71.6631691046743 | etot = -50.5142746255119 +426000 ekin = 7.13247824794801 | erot = 14.1825679514318 | epot = -71.8293208250407 | etot = -50.5142746256608 +427000 ekin = 7.076097413192 | erot = 14.2196705903179 | epot = -71.8100426279541 | etot = -50.5142746244442 +428000 ekin = 6.98044576832941 | erot = 14.1262798064319 | epot = -71.6210001970106 | etot = -50.5142746222493 +429000 ekin = 6.85670921306948 | erot = 13.9212692789297 | epot = -71.2922531115699 | etot = -50.5142746195707 +430000 ekin = 6.7178161305864 | erot = 13.6292889155741 | epot = -70.8613796631915 | etot = -50.514274617031 +431000 ekin = 6.58365833328427 | erot = 13.2819652495181 | epot = -70.3798981921801 | etot = -50.5142746093777 +432000 ekin = 6.48411075968597 | erot = 12.9190083014664 | epot = -69.9173936698742 | etot = -50.5142746087219 +433000 ekin = 6.41960617892929 | erot = 12.553116717395 | epot = -69.4869975047765 | etot = -50.5142746084522 +434000 ekin = 6.38738760764971 | erot = 12.1915446818595 | epot = -69.093206897824 | etot = -50.5142746083148 +435000 ekin = 6.3844651806673 | erot = 11.8388548771074 | epot = -68.7375946666331 | etot = -50.5142746088584 +436000 ekin = 6.40158771779383 | erot = 11.4934615671522 | epot = -68.4093238934663 | etot = -50.5142746085202 +437000 ekin = 6.43433296980875 | erot = 11.1572008355164 | epot = -68.1058084136378 | etot = -50.5142746083126 +438000 ekin = 6.48252041810872 | erot = 10.8339757935673 | epot = -67.8307708198418 | etot = -50.5142746081658 +439000 ekin = 6.54577705115413 | erot = 10.5262474658429 | epot = -67.5862991252642 | etot = -50.5142746082672 +440000 ekin = 6.6234396857555 | erot = 10.2344360683686 | epot = -67.3721503625897 | etot = -50.5142746084656 +441000 ekin = 6.71455901735561 | erot = 9.95770655653919 | epot = -67.1865401826606 | etot = -50.5142746087658 +442000 ekin = 6.81814800218934 | erot = 9.69459000556867 | epot = -67.0270126167143 | etot = -50.5142746089563 +443000 ekin = 6.93320757980195 | erot = 9.44436660476061 | epot = -66.8918487936025 | etot = -50.51427460904 +444000 ekin = 7.05887283238584 | erot = 9.20812456867728 | epot = -66.7812720099878 | etot = -50.5142746089247 +445000 ekin = 7.19471792125887 | erot = 8.98907069041183 | epot = -66.698063220748 | etot = -50.5142746090773 +446000 ekin = 7.33895516701059 | erot = 8.79147036187154 | epot = -66.6447001377162 | etot = -50.5142746088341 +447000 ekin = 7.49037827521283 | erot = 8.62086071350145 | epot = -66.6255135972191 | etot = -50.5142746085048 +448000 ekin = 7.64865155423642 | erot = 8.4836257346772 | epot = -66.6465518970749 | etot = -50.5142746081613 +449000 ekin = 7.81370578733912 | erot = 8.38592298858194 | epot = -66.7139033838151 | etot = -50.514274607894 +450000 ekin = 7.98535597598701 | erot = 8.33253518713007 | epot = -66.8321657709338 | etot = -50.5142746078167 +451000 ekin = 8.16298003843024 | erot = 8.32609814440351 | epot = -67.0033527906324 | etot = -50.5142746077987 +452000 ekin = 8.34665075710426 | erot = 8.36815837883489 | epot = -67.2290837442314 | etot = -50.5142746082922 +453000 ekin = 8.53368486478645 | erot = 8.45559889747579 | epot = -67.5035583714215 | etot = -50.5142746091592 +454000 ekin = 8.71876659842333 | erot = 8.58149267465122 | epot = -67.814533883426 | etot = -50.5142746103514 +455000 ekin = 8.89458197889553 | erot = 8.73616891418618 | epot = -68.1450255048362 | etot = -50.5142746117544 +456000 ekin = 9.05263676519765 | erot = 8.90825623341302 | epot = -68.475167611793 | etot = -50.5142746131823 +457000 ekin = 9.18436468197176 | erot = 9.08589966844638 | epot = -68.7845389652096 | etot = -50.5142746147915 +458000 ekin = 9.2798708484486 | erot = 9.25693683992989 | epot = -69.0510823038951 | etot = -50.5142746155166 +459000 ekin = 9.33585675940989 | erot = 9.41397844081413 | epot = -69.2641098158563 | etot = -50.5142746156323 +460000 ekin = 9.35537570855096 | erot = 9.55424544253639 | epot = -69.4238957661582 | etot = -50.5142746150708 +461000 ekin = 9.34708447364844 | erot = 9.6795225048903 | epot = -69.5408815924374 | etot = -50.5142746138987 +462000 ekin = 9.32438028426558 | erot = 9.79582203166516 | epot = -69.6344769282607 | etot = -50.5142746123299 +463000 ekin = 9.3033894737706 | erot = 9.91209761434952 | epot = -69.7297616988178 | etot = -50.5142746106976 +464000 ekin = 9.30012223230643 | erot = 10.0380089094871 | epot = -69.8524057511913 | etot = -50.5142746093977 +465000 ekin = 9.32729383497944 | erot = 10.1814090069884 | epot = -70.0229774507351 | etot = -50.5142746087672 +466000 ekin = 9.39154918927656 | erot = 10.3458332464757 | epot = -70.2516570448627 | etot = -50.5142746091105 +467000 ekin = 9.49255088765059 | erot = 10.5268619331915 | epot = -70.5336874312256 | etot = -50.5142746103835 +468000 ekin = 9.62305221132604 | erot = 10.7128982306376 | epot = -70.8502250543247 | etot = -50.514274612361 +469000 ekin = 9.77069488359911 | erot = 10.8867837312668 | epot = -71.1717532295539 | etot = -50.514274614688 +470000 ekin = 9.92089819249867 | erot = 11.0285784794615 | epot = -71.4637512887705 | etot = -50.5142746168103 +471000 ekin = 10.059517639692 | erot = 11.1206306063014 | epot = -71.69442286431 | etot = -50.5142746183166 +472000 ekin = 10.1754768606278 | erot = 11.1514441165871 | epot = -71.8411955961184 | etot = -50.5142746189035 +473000 ekin = 10.2623030554246 | erot = 11.1187283838379 | epot = -71.8953060577122 | etot = -50.5142746184498 +474000 ekin = 10.3185312147273 | erot = 11.030545588013 | epot = -71.8633514198336 | etot = -50.5142746170933 +475000 ekin = 10.3471799199331 | erot = 10.9051616574204 | epot = -71.7666161922609 | etot = -50.5142746149074 +476000 ekin = 10.35464021048 | erot = 10.7694904205599 | epot = -71.638405243284 | etot = -50.5142746122441 +477000 ekin = 10.3491629826044 | erot = 10.6559910559233 | epot = -71.5194286481754 | etot = -50.5142746096478 +478000 ekin = 10.3379217815357 | erot = 10.5983211038034 | epot = -71.4505174924988 | etot = -50.5142746071597 +479000 ekin = 10.328028374716 | erot = 10.6277262155424 | epot = -71.4700291953201 | etot = -50.5142746050617 +480000 ekin = 10.3254996650184 | erot = 10.7702201780147 | epot = -71.6099944467265 | etot = -50.5142746036933 +481000 ekin = 10.333689005966 | erot = 11.0433446243404 | epot = -71.8913082335951 | etot = -50.5142746032886 +482000 ekin = 10.3524366677779 | erot = 11.45405903145 | epot = -72.3207703030967 | etot = -50.5142746038687 +483000 ekin = 10.3781084074647 | erot = 11.9979341330494 | epot = -72.8903171458662 | etot = -50.514274605352 +484000 ekin = 10.4042611097819 | erot = 12.6596244417091 | epot = -73.578160159112 | etot = -50.514274607621 +485000 ekin = 10.4221302631885 | erot = 13.4142029090613 | epot = -74.3506077826684 | etot = -50.5142746104186 +486000 ekin = 10.4218511022266 | erot = 14.2297763891948 | epot = -75.1659021048472 | etot = -50.5142746134258 +487000 ekin = 10.3939548024949 | erot = 15.0707615261073 | epot = -75.9789909449393 | etot = -50.5142746163371 +488000 ekin = 10.3307490466764 | erot = 15.901069958466 | epot = -76.7460936240819 | etot = -50.5142746189395 +489000 ekin = 10.2272110328914 | erot = 16.6865229089584 | epot = -77.4280085629864 | etot = -50.5142746211366 +490000 ekin = 10.0812183872238 | erot = 17.3962474873107 | epot = -77.9917404974535 | etot = -50.5142746229189 +491000 ekin = 9.89313188202311 | erot = 18.0033313049116 | epot = -78.4107378112024 | etot = -50.5142746242677 +492000 ekin = 9.66548546857302 | erot = 18.4853389017258 | epot = -78.6650989961058 | etot = -50.514274625807 +493000 ekin = 9.40191070802767 | erot = 18.8229573786077 | epot = -78.7391427127531 | etot = -50.5142746261177 +494000 ekin = 9.10904774193782 | erot = 19.0062114320175 | epot = -78.6295337996336 | etot = -50.5142746256783 +495000 ekin = 8.79635273334391 | erot = 19.0345219994416 | epot = -78.3451493572118 | etot = -50.5142746244262 +496000 ekin = 8.47610073024254 | erot = 18.9167105341889 | epot = -77.9070858868661 | etot = -50.5142746224347 +497000 ekin = 8.16317181357977 | erot = 18.6700073960851 | epot = -77.3474538295998 | etot = -50.5142746199349 +498000 ekin = 7.87402966206604 | erot = 18.3175884261423 | epot = -76.7058927054906 | etot = -50.5142746172822 +499000 ekin = 7.62493759930534 | erot = 17.8851866271409 | epot = -76.0243988413068 | etot = -50.5142746148606 +500000 ekin = 7.42972946262078 | erot = 17.3977376248812 | epot = -75.3417417004763 | etot = -50.5142746129743 +501000 ekin = 7.2976728684442 | erot = 16.8770499285062 | epot = -74.6889974087211 | etot = -50.5142746117707 +502000 ekin = 7.23199528875678 | erot = 16.3411235838348 | epot = -74.0873934837985 | etot = -50.5142746112069 +503000 ekin = 7.22945681989707 | erot = 15.8051011256099 | epot = -73.5488325566038 | etot = -50.5142746110968 +504000 ekin = 7.28103351461574 | erot = 15.2831943565127 | epot = -73.0785024823216 | etot = -50.5142746111932 +505000 ekin = 7.37347669950783 | erot = 14.7905903684621 | epot = -72.6783416792526 | etot = -50.5142746112827 +506000 ekin = 7.49135174828742 | erot = 14.3444485240495 | epot = -72.3500748835764 | etot = -50.5142746112395 +507000 ekin = 7.61914293605602 | erot = 13.9635506159284 | epot = -72.0969681630287 | etot = -50.5142746110443 +508000 ekin = 7.74307878352891 | erot = 13.6666853268212 | epot = -71.924038721116 | etot = -50.5142746107658 +509000 ekin = 7.85243073756124 | erot = 13.4701783614719 | epot = -71.8368837095767 | etot = -50.5142746105435 +510000 ekin = 7.94014182641694 | erot = 13.38510989459 | epot = -71.8395263315565 | etot = -50.5142746105496 +511000 ekin = 8.00274035613683 | erot = 13.4146098330176 | epot = -71.9316248001467 | etot = -50.5142746109922 +512000 ekin = 8.0395947820636 | erot = 13.5514344934683 | epot = -72.1053038876095 | etot = -50.5142746120776 +513000 ekin = 8.05166756793522 | erot = 13.7761589059122 | epot = -72.3421010878252 | etot = -50.5142746139778 +514000 ekin = 8.0400743803172 | erot = 14.0563762259778 | epot = -72.6107252230327 | etot = -50.5142746167377 +515000 ekin = 8.00493220655174 | erot = 14.3476352397211 | epot = -72.866842066446 | etot = -50.5142746201732 +516000 ekin = 7.94508318889731 | erot = 14.5970448958803 | epot = -73.0564027085642 | etot = -50.5142746237866 +517000 ekin = 7.85912630285855 | erot = 14.7501438289086 | epot = -73.1235447585609 | etot = -50.5142746267938 +518000 ekin = 7.74765591028633 | erot = 14.760474814026 | epot = -73.022405352644 | etot = -50.5142746283317 +519000 ekin = 7.61585879292523 | erot = 14.5996265098283 | epot = -72.7297599305418 | etot = -50.5142746277883 +520000 ekin = 7.47514959112457 | erot = 14.2643892941964 | epot = -72.2538135104003 | etot = -50.5142746250794 +521000 ekin = 7.3427858954402 | erot = 13.7782408540964 | epot = -71.6353013702353 | etot = -50.5142746206986 +522000 ekin = 7.23932626200134 | erot = 13.1865968867284 | epot = -70.9401977642482 | etot = -50.5142746155185 +523000 ekin = 7.18476026651873 | erot = 12.5477212482208 | epot = -70.2467561252324 | etot = -50.5142746104929 +524000 ekin = 7.19456043548625 | erot = 11.9223659335378 | epot = -69.6312009754275 | etot = -50.5142746064035 +525000 ekin = 7.27670076771941 | erot = 11.3647768162878 | epot = -69.1557521877451 | etot = -50.514274603738 +526000 ekin = 7.43017656898807 | erot = 10.9164455514449 | epot = -68.8608967231243 | etot = -50.5142746026914 +527000 ekin = 7.64507873197692 | erot = 10.6028306905154 | epot = -68.7621840256994 | etot = -50.5142746032071 +528000 ekin = 7.90396874722393 | erot = 10.4326201984507 | epot = -68.8508635507307 | etot = -50.5142746050561 +529000 ekin = 8.18416633901187 | erot = 10.3989120257516 | epot = -69.097352972662 | etot = -50.5142746078985 +530000 ekin = 8.46054142242976 | erot = 10.4817412712184 | epot = -69.4565573049844 | etot = -50.5142746113362 +531000 ekin = 8.70843705753887 | erot = 10.6515092337666 | epot = -69.87422090625 | etot = -50.5142746149445 +532000 ekin = 8.90640402471323 | erot = 10.8729770963941 | epot = -70.2936557394195 | etot = -50.5142746183122 +533000 ekin = 9.03848560922355 | erot = 11.1095342988321 | epot = -70.6622945291218 | etot = -50.5142746210661 +534000 ekin = 9.09585660968956 | erot = 11.3274354311 | epot = -70.9375666636919 | etot = -50.5142746229024 +535000 ekin = 9.07769161962254 | erot = 11.4996353903455 | epot = -71.0916016335857 | etot = -50.5142746236176 +536000 ekin = 8.99119538622236 | erot = 11.6087805008578 | epot = -71.1142505102249 | etot = -50.5142746231448 +537000 ekin = 8.85079437598883 | erot = 11.6489142180418 | epot = -71.0139832156003 | etot = -50.5142746215697 +538000 ekin = 8.6765582659912 | erot = 11.6255793580404 | epot = -70.8164122431588 | etot = -50.5142746191272 +539000 ekin = 8.49200375593156 | erot = 11.5542615596027 | epot = -70.5605399317068 | etot = -50.5142746161725 +540000 ekin = 8.32364695432576 | erot = 11.4574951670977 | epot = -70.2954167347966 | etot = -50.5142746133732 +541000 ekin = 8.19487884820117 | erot = 11.3596088272196 | epot = -70.0687622863157 | etot = -50.5142746108949 +542000 ekin = 8.12161273120138 | erot = 11.284042058361 | epot = -69.9199293984864 | etot = -50.5142746089241 +543000 ekin = 8.11471609566151 | erot = 11.2514192637678 | epot = -69.8804099670844 | etot = -50.5142746076551 +544000 ekin = 8.17908931154173 | erot = 11.2773707849429 | epot = -69.9707347036591 | etot = -50.5142746071745 +545000 ekin = 8.31344770508808 | erot = 11.371353556837 | epot = -70.1990758694012 | etot = -50.5142746074761 +546000 ekin = 8.51069467196935 | erot = 11.536314361344 | epot = -70.5612836418126 | etot = -50.5142746084993 +547000 ekin = 8.75865223740997 | erot = 11.7688547419138 | epot = -71.0417815894989 | etot = -50.5142746101751 +548000 ekin = 9.04082699801815 | erot = 12.0581718441636 | epot = -71.6132734556815 | etot = -50.5142746134998 +549000 ekin = 9.33624649604673 | erot = 12.3823696051851 | epot = -72.2328907177602 | etot = -50.5142746165284 +550000 ekin = 9.62129146820136 | erot = 12.7185500786339 | epot = -72.8541161665021 | etot = -50.5142746196668 +551000 ekin = 9.872682667968 | erot = 13.0427912748003 | epot = -73.4297485652762 | etot = -50.5142746225079 +552000 ekin = 10.0704190088322 | erot = 13.3329151351367 | epot = -73.9176087685553 | etot = -50.5142746245863 +553000 ekin = 10.2009056939477 | erot = 13.5725638576694 | epot = -74.2877441770286 | etot = -50.5142746254115 +554000 ekin = 10.2593644362471 | erot = 13.7535104687497 | epot = -74.527149530021 | etot = -50.5142746250242 +555000 ekin = 10.2514586318862 | erot = 13.8763528095856 | epot = -74.6420860648936 | etot = -50.5142746234218 +556000 ekin = 10.1921106932784 | erot = 13.9500978834529 | epot = -74.6564831978669 | etot = -50.5142746211355 +557000 ekin = 10.1015652266976 | erot = 13.9882161029595 | epot = -74.6040559485553 | etot = -50.5142746188982 +558000 ekin = 9.99991303230764 | erot = 14.0034286779365 | epot = -74.5176163276167 | etot = -50.5142746173726 +559000 ekin = 9.90202983163942 | erot = 14.0033678523424 | epot = -74.4196722999438 | etot = -50.514274615962 +560000 ekin = 9.81686282987798 | erot = 13.9898208823782 | epot = -74.3209583291104 | etot = -50.5142746168542 +561000 ekin = 9.74012209781474 | erot = 13.9575380153649 | epot = -74.2119347312768 | etot = -50.5142746180971 +562000 ekin = 9.66202249063476 | erot = 13.8995402247441 | epot = -74.0758373341239 | etot = -50.514274618745 +563000 ekin = 9.57125126717889 | erot = 13.8130745957407 | epot = -73.8986004819793 | etot = -50.5142746190596 +564000 ekin = 9.45733143835268 | erot = 13.7046546957124 | epot = -73.6762607521036 | etot = -50.5142746180385 +565000 ekin = 9.31598070796451 | erot = 13.591118833445 | epot = -73.421374157864 | etot = -50.5142746164544 +566000 ekin = 9.14991861300553 | erot = 13.4939773072373 | epot = -73.1581705345424 | etot = -50.5142746142996 +567000 ekin = 8.96796855716502 | erot = 13.4373000591231 | epot = -72.9195432283204 | etot = -50.5142746120323 +568000 ekin = 8.78295943729665 | erot = 13.4429949208159 | epot = -72.7402289682422 | etot = -50.5142746101297 +569000 ekin = 8.60911084021965 | erot = 13.5261109883945 | epot = -72.6494964376006 | etot = -50.5142746089865 +570000 ekin = 8.45962137975433 | erot = 13.6911409172601 | epot = -72.665036905859 | etot = -50.5142746088445 +571000 ekin = 8.34502164174357 | erot = 13.9298996508014 | epot = -72.789195902299 | etot = -50.5142746097539 +572000 ekin = 8.27150053294362 | erot = 14.2179224508629 | epot = -73.0036975966792 | etot = -50.5142746128727 +573000 ekin = 8.24027906060908 | erot = 14.5163717589229 | epot = -73.2709254351699 | etot = -50.5142746156379 +574000 ekin = 8.25076229273446 | erot = 14.782699035351 | epot = -73.5477359471055 | etot = -50.5142746190201 +575000 ekin = 8.30023045844111 | erot = 14.9695304974658 | epot = -73.7840355778018 | etot = -50.5142746218949 +576000 ekin = 8.38430166796684 | erot = 15.0355677896521 | epot = -73.9341440816966 | etot = -50.5142746240777 +577000 ekin = 8.49786330870201 | erot = 14.9506840672774 | epot = -73.9628220011276 | etot = -50.5142746251482 +578000 ekin = 8.63531193623021 | erot = 14.7010752683058 | epot = -73.8506618297048 | etot = -50.5142746251689 +579000 ekin = 8.79067648366292 | erot = 14.2898408975377 | epot = -73.5947920053057 | etot = -50.514274624105 +580000 ekin = 8.95769742194029 | erot = 13.7363251615615 | epot = -73.208297205719 | etot = -50.5142746222172 +581000 ekin = 9.1299788706959 | erot = 13.0726035153202 | epot = -72.7168570058733 | etot = -50.5142746198572 +582000 ekin = 9.30131608654131 | erot = 12.3381170470857 | epot = -72.1537077509712 | etot = -50.5142746173442 +583000 ekin = 9.46624938716497 | erot = 11.5746138603005 | epot = -71.5551378622994 | etot = -50.514274614834 +584000 ekin = 9.620724933419 | erot = 10.8222363956645 | epot = -70.9572359416422 | etot = -50.5142746125587 +585000 ekin = 9.76261487022584 | erot = 10.1164678304297 | epot = -70.393357311154 | etot = -50.5142746104985 +586000 ekin = 9.89186342300852 | erot = 9.4875195803207 | epot = -69.89365761204 | etot = -50.5142746087107 +587000 ekin = 10.0101586280187 | erot = 8.95961455311989 | epot = -69.4840477884309 | etot = -50.5142746072923 +588000 ekin = 10.1201887301505 | erot = 8.5501573641065 | epot = -69.1846207006391 | etot = -50.514274606382 +589000 ekin = 10.2246599088895 | erot = 8.26863816358287 | epot = -69.0075726786038 | etot = -50.5142746061314 +590000 ekin = 10.3253143810889 | erot = 8.11543769025879 | epot = -68.9550266779995 | etot = -50.5142746066518 +591000 ekin = 10.4222032216477 | erot = 8.0809981167352 | epot = -69.0174759463425 | etot = -50.5142746079596 +592000 ekin = 10.5134337128702 | erot = 8.1459936001908 | epot = -69.173701922983 | etot = -50.514274609922 +593000 ekin = 10.5955057544217 | erot = 8.28306481727704 | epot = -69.3928451839472 | etot = -50.5142746122484 +594000 ekin = 10.6641662354614 | erot = 8.46027689183062 | epot = -69.638717741839 | etot = -50.5142746145469 +595000 ekin = 10.7154927999608 | erot = 8.64578434327109 | epot = -69.875551759666 | etot = -50.5142746164341 +596000 ekin = 10.7467872731018 | erot = 8.81255786151828 | epot = -70.0736197522735 | etot = -50.5142746176534 +597000 ekin = 10.7569302189981 | erot = 8.94187861301369 | epot = -70.2130834501401 | etot = -50.5142746181283 +598000 ekin = 10.7466010847312 | erot = 9.02533979254752 | epot = -70.2862154950865 | etot = -50.5142746178078 +599000 ekin = 10.7182887695106 | erot = 9.0650790688296 | epot = -70.2976424556367 | etot = -50.5142746172965 +600000 ekin = 10.6720485189359 | erot = 9.06844804975761 | epot = -70.254771185229 | etot = -50.5142746165355 +601000 ekin = 10.6072956941404 | erot = 9.04742526344434 | epot = -70.1689955732264 | etot = -50.5142746156417 +602000 ekin = 10.5233178202805 | erot = 9.01691281405176 | epot = -70.0545052489855 | etot = -50.5142746146532 +603000 ekin = 10.4199668052602 | erot = 8.99335643430934 | epot = -69.9275978531261 | etot = -50.5142746135566 +604000 ekin = 10.2985732111422 | erot = 8.99387297245081 | epot = -69.8067207959167 | etot = -50.5142746123237 +605000 ekin = 10.1627605691522 | erot = 9.03562879917117 | epot = -69.7126639792975 | etot = -50.5142746109742 +606000 ekin = 10.0187545713199 | erot = 9.13500980541805 | epot = -69.6680389863702 | etot = -50.5142746096322 +607000 ekin = 9.87474119401897 | erot = 9.30612986570829 | epot = -69.6951456683218 | etot = -50.5142746085945 +608000 ekin = 9.73894032960022 | erot = 9.5581574531413 | epot = -69.8113723910812 | etot = -50.5142746083396 +609000 ekin = 9.61645131102769 | erot = 9.89160474270308 | epot = -70.0223306630962 | etot = -50.5142746093654 +610000 ekin = 9.50561717815242 | erot = 10.2946039754773 | epot = -70.3144957656318 | etot = -50.514274612002 +611000 ekin = 9.39548197887694 | erot = 10.7408569963072 | epot = -70.6506135912498 | etot = -50.5142746160656 +612000 ekin = 9.26629251209254 | erot = 11.1926279417912 | epot = -70.9731950744566 | etot = -50.5142746205729 +613000 ekin = 9.09415007005248 | erot = 11.6098990354819 | epot = -71.2183237296768 | etot = -50.5142746241424 +614000 ekin = 8.85874044725752 | erot = 11.9622145365274 | epot = -71.3352296093783 | etot = -50.5142746255934 +615000 ekin = 8.55082001882929 | erot = 12.2382561372936 | epot = -71.3033507806285 | etot = -50.5142746245056 +616000 ekin = 8.175888360977 | erot = 12.4480456866369 | epot = -71.1382086691017 | etot = -50.5142746214878 +617000 ekin = 7.75281434573713 | erot = 12.6167254402941 | epot = -70.8838144036964 | etot = -50.5142746176652 +618000 ekin = 7.30914473381905 | erot = 12.7738647630868 | epot = -70.5972841110086 | etot = -50.5142746141028 +619000 ekin = 6.87603930023189 | erot = 12.9445772325018 | epot = -70.3348911438367 | etot = -50.514274611103 +620000 ekin = 6.48430188506113 | erot = 13.1463744536997 | epot = -70.1449509480766 | etot = -50.5142746093158 +621000 ekin = 6.15889859796186 | erot = 13.3879128346421 | epot = -70.0610860402284 | etot = -50.5142746076245 +622000 ekin = 5.92489751014034 | erot = 13.6734353594457 | epot = -70.1126074758758 | etot = -50.5142746062898 +623000 ekin = 5.80503635923321 | erot = 14.0046748008201 | epot = -70.323985765443 | etot = -50.5142746053896 +624000 ekin = 5.81685163240234 | erot = 14.3809730724792 | epot = -70.7120993101167 | etot = -50.5142746052353 +625000 ekin = 5.96964537891364 | erot = 14.7975194183877 | epot = -71.2814394036077 | etot = -50.5142746063063 +626000 ekin = 6.26099435192758 | erot = 15.2418617554262 | epot = -72.017130716455 | etot = -50.5142746091012 +627000 ekin = 6.67389324015709 | erot = 15.6898147640095 | epot = -72.8779826180747 | etot = -50.5142746139082 +628000 ekin = 7.17593798618658 | erot = 16.1028362030306 | epot = -73.7930488096841 | etot = -50.5142746204669 +629000 ekin = 7.72199923897968 | erot = 16.4299438960646 | epot = -74.6662177627284 | etot = -50.5142746276842 +630000 ekin = 8.26123500939383 | erot = 16.6169483753651 | epot = -75.3924580185056 | etot = -50.5142746337466 +631000 ekin = 8.74754840904575 | erot = 16.6224867205867 | epot = -75.8843097661632 | etot = -50.5142746365308 +632000 ekin = 9.15004592006942 | erot = 16.4358276586453 | epot = -76.1001482137943 | etot = -50.5142746350796 +633000 ekin = 9.45937080857058 | erot = 16.0853639088586 | epot = -76.0590093468388 | etot = -50.5142746294097 +634000 ekin = 9.68568488527849 | erot = 15.6315739486894 | epot = -75.8315334570553 | etot = -50.5142746230874 +635000 ekin = 9.84580171434891 | erot = 15.1444204261244 | epot = -75.504496757784 | etot = -50.5142746173107 +636000 ekin = 9.95723404954417 | erot = 14.686080241921 | epot = -75.1575889048362 | etot = -50.5142746133711 +637000 ekin = 10.032321596039 | erot = 14.2991433337626 | epot = -74.8457395413004 | etot = -50.5142746114988 +638000 ekin = 10.0765624311206 | erot = 14.0046093482885 | epot = -74.5954463906111 | etot = -50.514274611202 +639000 ekin = 10.0902754260143 | erot = 13.8068600166826 | epot = -74.4114100544216 | etot = -50.5142746117247 +640000 ekin = 10.0716366459578 | erot = 13.7011883664002 | epot = -74.2870996247358 | etot = -50.5142746123778 +641000 ekin = 10.019579855139 | erot = 13.6807153270372 | epot = -74.2145697948658 | etot = -50.5142746126896 +642000 ekin = 9.93575791766622 | erot = 13.7411722988916 | epot = -74.1912048290125 | etot = -50.5142746124548 +643000 ekin = 9.82526205665779 | erot = 13.8830736873786 | epot = -74.222610355769 | etot = -50.5142746117327 +644000 ekin = 9.69609523856024 | erot = 14.1112875028235 | epot = -74.3216573521974 | etot = -50.5142746108136 +645000 ekin = 9.55761878272972 | erot = 14.4322553940752 | epot = -74.5041487878821 | etot = -50.5142746110772 +646000 ekin = 9.41485510301491 | erot = 14.8475477985045 | epot = -74.7766775131998 | etot = -50.5142746116804 +647000 ekin = 9.26709768133843 | erot = 15.3482149653111 | epot = -75.1295872604127 | etot = -50.5142746137632 +648000 ekin = 9.10972978583349 | erot = 15.9109204654798 | epot = -75.5349248689429 | etot = -50.5142746176296 +649000 ekin = 8.9315814550155 | erot = 16.4937182185534 | epot = -75.9395742966243 | etot = -50.5142746230554 +650000 ekin = 8.71657057994074 | erot = 17.0382000588728 | epot = -76.2690452678485 | etot = -50.514274629035 +651000 ekin = 8.44844851105175 | erot = 17.4793597703207 | epot = -76.4420829152532 | etot = -50.5142746338807 +652000 ekin = 8.11815479201172 | erot = 17.7619704870292 | epot = -76.3943999148916 | etot = -50.5142746358506 +653000 ekin = 7.73114435531218 | erot = 17.8572650854382 | epot = -76.1026840748118 | etot = -50.5142746340614 +654000 ekin = 7.31085494736458 | erot = 17.7714907197143 | epot = -75.5966202960844 | etot = -50.5142746290055 +655000 ekin = 6.89588215317778 | erot = 17.5418067096489 | epot = -74.9519634850893 | etot = -50.5142746222626 +656000 ekin = 6.53171010736376 | erot = 17.2224717011596 | epot = -74.2684564242042 | etot = -50.5142746156808 +657000 ekin = 6.26041816780914 | erot = 16.8689320360005 | epot = -73.6436248144601 | etot = -50.5142746106505 +658000 ekin = 6.11203041445794 | erot = 16.5262126841704 | epot = -73.1525177064601 | etot = -50.5142746078318 +659000 ekin = 6.09972540608881 | erot = 16.2236488550554 | epot = -72.837648868387 | etot = -50.5142746072428 +660000 ekin = 6.21938199681726 | erot = 15.9744887375992 | epot = -72.7081453429256 | etot = -50.5142746085091 +661000 ekin = 6.45261911218506 | erot = 15.77778773976 | epot = -72.7446814630817 | etot = -50.5142746111367 +662000 ekin = 6.7716882555292 | erot = 15.6204850253194 | epot = -72.9064478955629 | etot = -50.5142746147143 +663000 ekin = 7.14435819257924 | erot = 15.478593564038 | epot = -73.1372263756168 | etot = -50.5142746189996 +664000 ekin = 7.53740317176545 | erot = 15.3176852477738 | epot = -73.3693630433733 | etot = -50.514274623834 +665000 ekin = 7.91836523030113 | erot = 15.0942309146789 | epot = -73.5268707738693 | etot = -50.5142746288894 +666000 ekin = 8.25643498248337 | erot = 14.7603215859625 | epot = -73.5310312018662 | etot = -50.5142746334204 +667000 ekin = 8.52385764879543 | erot = 14.2736320138678 | epot = -73.3117642989291 | etot = -50.514274636266 +668000 ekin = 8.69866667318591 | erot = 13.6113201081884 | epot = -72.8242614176828 | etot = -50.5142746363085 +669000 ekin = 8.76804368922024 | erot = 12.7822873051114 | epot = -72.0646056274626 | etot = -50.514274633131 +670000 ekin = 8.7304670675869 | erot = 11.8307777757836 | epot = -71.0755194707241 | etot = -50.5142746273536 +671000 ekin = 8.59524186891959 | erot = 10.8283334362616 | epot = -69.937849925502 | etot = -50.5142746203208 +672000 ekin = 8.37965784966922 | erot = 9.85799241690562 | epot = -68.7519248799939 | etot = -50.514274613419 +673000 ekin = 8.10529771609926 | erot = 8.99841190536189 | epot = -67.6179842290081 | etot = -50.5142746075469 +674000 ekin = 7.79494136354955 | erot = 8.31372525729646 | epot = -66.6229412238675 | etot = -50.5142746030214 +675000 ekin = 7.47060107992419 | erot = 7.85026883552638 | epot = -65.8351445152254 | etot = -50.5142745997748 +676000 ekin = 7.15246577753135 | erot = 7.63789726267775 | epot = -65.3046376378203 | etot = -50.5142745976112 +677000 ekin = 6.85830618373252 | erot = 7.69282168188937 | epot = -65.0654024620073 | etot = -50.5142745963854 +678000 ekin = 6.60298755764553 | erot = 8.01973470913126 | epot = -65.1369968628789 | etot = -50.5142745961021 +679000 ekin = 6.39787215419565 | erot = 8.61208125101092 | epot = -65.5242280021487 | etot = -50.5142745969422 +680000 ekin = 6.24998134211449 | erot = 9.45011609593844 | epot = -66.2143720373123 | etot = -50.5142745992594 +681000 ekin = 6.16088982576969 | erot = 10.4969757469541 | epot = -67.1721401762214 | etot = -50.5142746034977 +682000 ekin = 6.12554393409797 | erot = 11.6937893201654 | epot = -68.3336078642541 | etot = -50.5142746099908 +683000 ekin = 6.13157359399397 | erot = 12.9561475536548 | epot = -69.6019957662809 | etot = -50.5142746186321 +684000 ekin = 6.16005916027991 | erot = 14.175693163925 | epot = -70.850026952704 | etot = -50.5142746284992 +685000 ekin = 6.18869173790237 | erot = 15.2307522948807 | epot = -71.9337186705506 | etot = -50.5142746377675 +686000 ekin = 6.19732878112365 | erot = 16.0068645008489 | epot = -72.7184679261729 | etot = -50.5142746442004 +687000 ekin = 6.17424105603543 | erot = 16.4218469242485 | epot = -73.1103626264231 | etot = -50.5142746461392 +688000 ekin = 6.12017794217911 | erot = 16.4448717751939 | epot = -73.0793243607007 | etot = -50.5142746433277 +689000 ekin = 6.04820168736814 | erot = 16.1005193404669 | epot = -72.6629956647682 | etot = -50.5142746369331 +690000 ekin = 5.97970220537207 | erot = 15.4569806258048 | epot = -71.9509574599937 | etot = -50.5142746288169 +691000 ekin = 5.93893719623427 | erot = 14.605710167059 | epot = -71.0589219839816 | etot = -50.5142746206883 +692000 ekin = 5.94838842833223 | erot = 13.6417068401402 | epot = -70.1043698821412 | etot = -50.5142746136687 +693000 ekin = 6.02589021177394 | erot = 12.6498891238861 | epot = -69.1900539439278 | etot = -50.5142746082677 +694000 ekin = 6.18463455178242 | erot = 11.7000608799123 | epot = -68.3989700350278 | etot = -50.514274603333 +695000 ekin = 6.43478432357831 | erot = 10.8472395602001 | epot = -67.7962984856164 | etot = -50.5142746018379 +696000 ekin = 6.77322428396141 | erot = 10.1195064532741 | epot = -67.407005338705 | etot = -50.5142746014695 +697000 ekin = 7.19141853636714 | erot = 9.53118158812937 | epot = -67.2368747264792 | etot = -50.5142746019827 +698000 ekin = 7.67702076756888 | erot = 9.08693839129866 | epot = -67.2782337620764 | etot = -50.5142746032089 +699000 ekin = 8.21429897541807 | erot = 8.78382057635582 | epot = -67.5123941568513 | etot = -50.5142746050775 +700000 ekin = 8.78422716550662 | erot = 8.61224580901528 | epot = -67.9107475821421 | etot = -50.5142746076202 +701000 ekin = 9.36423931739826 | erot = 8.55605856482336 | epot = -68.4345724931355 | etot = -50.5142746109139 +702000 ekin = 9.92792016717606 | erot = 8.59213538140994 | epot = -69.0343301635391 | etot = -50.5142746149531 +703000 ekin = 10.4452984142782 | erot = 8.6906406474678 | epot = -69.650213681228 | etot = -50.5142746194821 +704000 ekin = 10.8846377327658 | erot = 8.817413241637 | epot = -70.21632559826 | etot = -50.5142746238572 +705000 ekin = 11.2162913879666 | erot = 8.93948813625224 | epot = -70.6700541513435 | etot = -50.5142746271246 +706000 ekin = 11.4181455722527 | erot = 9.03309347105436 | epot = -70.9655136716544 | etot = -50.5142746283474 +707000 ekin = 11.4809106569868 | erot = 9.09134201921814 | epot = -71.0865273032402 | etot = -50.5142746270353 +708000 ekin = 11.4068982891467 | erot = 9.12200528524663 | epot = -71.0431782001055 | etot = -50.5142746257122 +709000 ekin = 11.207263291306 | erot = 9.14465465268529 | epot = -70.8661925651784 | etot = -50.5142746211871 +710000 ekin = 10.9083907026581 | erot = 9.19859957941885 | epot = -70.6212648981726 | etot = -50.5142746160956 +711000 ekin = 10.5423746431423 | erot = 9.32614430674808 | epot = -70.3827935613037 | etot = -50.5142746114133 +712000 ekin = 10.1417786131218 | erot = 9.56360239367812 | epot = -70.219655614563 | etot = -50.5142746077631 +713000 ekin = 9.73608713715417 | erot = 9.9356699105274 | epot = -70.1860316530563 | etot = -50.5142746053747 +714000 ekin = 9.35027943777136 | erot = 10.4538184610608 | epot = -70.3183725027277 | etot = -50.5142746038955 +715000 ekin = 9.00463394824735 | erot = 11.1175080875288 | epot = -70.6364166398391 | etot = -50.5142746040629 +716000 ekin = 8.71247739172323 | erot = 11.911722071649 | epot = -71.1384740684836 | etot = -50.5142746051113 +717000 ekin = 8.4828781642453 | erot = 12.8114967087923 | epot = -71.8086494800388 | etot = -50.5142746070012 +718000 ekin = 8.32091760999845 | erot = 13.7831462397263 | epot = -72.6183384595501 | etot = -50.5142746098254 +719000 ekin = 8.22703613377359 | erot = 14.7838475725411 | epot = -73.5251583200662 | etot = -50.5142746137515 +720000 ekin = 8.19603263798189 | erot = 15.7606669338407 | epot = -74.4709741906888 | etot = -50.5142746188662 +721000 ekin = 8.21637629750214 | erot = 16.6505227360403 | epot = -75.3811736584968 | etot = -50.5142746249544 +722000 ekin = 8.27076325259746 | erot = 17.383196988941 | epot = -76.1682348731295 | etot = -50.5142746315911 +723000 ekin = 8.33599195242273 | erot = 17.8873102966714 | epot = -76.7375768863803 | etot = -50.5142746372861 +724000 ekin = 8.38930978731971 | erot = 18.1039114578533 | epot = -77.007495885722 | etot = -50.514274640549 +725000 ekin = 8.4165186400972 | erot = 18.0027385421349 | epot = -76.9335318225387 | etot = -50.5142746403066 +726000 ekin = 8.4154002233162 | erot = 17.5920134841814 | epot = -76.5216883438779 | etot = -50.5142746363804 +727000 ekin = 8.39679923845161 | erot = 16.919929722969 | epot = -75.8310035909851 | etot = -50.5142746295646 +728000 ekin = 8.3818942002517 | erot = 16.0663700673365 | epot = -74.9625388888454 | etot = -50.5142746212571 +729000 ekin = 8.39699694309242 | erot = 15.1283483167792 | epot = -74.0396198728095 | etot = -50.5142746129379 +730000 ekin = 8.4678254383047 | erot = 14.2043901533638 | epot = -73.1864901974477 | etot = -50.5142746057792 +731000 ekin = 8.61470307568928 | erot = 13.3819120233155 | epot = -72.5108896995107 | etot = -50.514274600506 +732000 ekin = 8.84928637443201 | erot = 12.729288023069 | epot = -72.0928489949349 | etot = -50.5142745974338 +733000 ekin = 9.17280766709871 | erot = 12.2923211340428 | epot = -71.9794033977278 | etot = -50.5142745965863 +734000 ekin = 9.57560598369746 | erot = 12.0938942191352 | epot = -72.1837748006325 | etot = -50.5142745977998 +735000 ekin = 10.0377642396558 | erot = 12.1355113635674 | epot = -72.6875502040207 | etot = -50.5142746007974 +736000 ekin = 10.5307595726908 | erot = 12.3998369838626 | epot = -73.4448711617588 | etot = -50.5142746052054 +737000 ekin = 11.020091415724 | erot = 12.8538466733546 | epot = -74.3882126996429 | etot = -50.5142746105643 +738000 ekin = 11.4687808905075 | erot = 13.4525508837993 | epot = -75.4356063906421 | etot = -50.5142746163353 +739000 ekin = 11.8414287125964 | erot = 14.1433222477384 | epot = -76.4990255822779 | etot = -50.5142746219431 +740000 ekin = 12.1082656211499 | erot = 14.8707107510516 | epot = -77.493250999042 | etot = -50.5142746268405 +741000 ekin = 12.2485032334025 | erot = 15.5814643741637 | epot = -78.3442422381294 | etot = -50.5142746305632 +742000 ekin = 12.2524265472084 | erot = 16.2294231022069 | epot = -78.9961242821844 | etot = -50.5142746327691 +743000 ekin = 12.121994994847 | erot = 16.7799163002756 | epot = -79.4161859283928 | etot = -50.5142746332702 +744000 ekin = 11.8700125681399 | erot = 17.2130632823787 | epot = -79.5973504826108 | etot = -50.5142746320923 +745000 ekin = 11.5180572441709 | erot = 17.5250437155193 | epot = -79.5573755892154 | etot = -50.5142746295252 +746000 ekin = 11.0934236280252 | erot = 17.7264433609928 | epot = -79.3341416151374 | etot = -50.5142746261194 +747000 ekin = 10.625484028931 | erot = 17.8375345490455 | epot = -78.9772932005533 | etot = -50.5142746225768 +748000 ekin = 10.1420744189115 | erot = 17.8814972667899 | epot = -78.5378463052758 | etot = -50.5142746195745 +749000 ekin = 9.66656115769509 | erot = 17.8773814864457 | epot = -78.0582172617543 | etot = -50.5142746176135 +750000 ekin = 9.2160386704881 | erot = 17.83460421713 | epot = -77.5649175045286 | etot = -50.5142746169105 +751000 ekin = 8.80076552488041 | erot = 17.7502211247623 | epot = -77.0652612671075 | etot = -50.5142746174648 +752000 ekin = 8.42467668902751 | erot = 17.609041360549 | epot = -76.547992668523 | etot = -50.5142746189465 +753000 ekin = 8.08670902919991 | erot = 17.3870500518455 | epot = -75.9880337018982 | etot = -50.5142746208528 +754000 ekin = 7.78266313549285 | erot = 17.0571798776144 | epot = -75.3541176356852 | etot = -50.514274622578 +755000 ekin = 7.50732713165267 | erot = 16.5962021838286 | epot = -74.6178039390357 | etot = -50.5142746235544 +756000 ekin = 7.25656799093465 | erot = 15.9912186969398 | epot = -73.762061311217 | etot = -50.5142746233426 +757000 ekin = 7.02889011916432 | erot = 15.243783516545 | epot = -72.7869482577366 | etot = -50.5142746220273 +758000 ekin = 6.82603226746188 | erot = 14.3694235712677 | epot = -71.7097304583845 | etot = -50.514274619655 +759000 ekin = 6.65556621297692 | erot = 13.4007974873683 | epot = -70.5706383156341 | etot = -50.5142746152888 +760000 ekin = 6.52840618911949 | erot = 12.3808622803694 | epot = -69.4235430816177 | etot = -50.5142746121288 +761000 ekin = 6.45348689199773 | erot = 11.3465222562028 | epot = -68.3142837573728 | etot = -50.5142746091723 +762000 ekin = 6.44051607910641 | erot = 10.331721515393 | epot = -67.2865122011051 | etot = -50.5142746066057 +763000 ekin = 6.49918252436092 | erot = 9.36548217885221 | epot = -66.3789393077048 | etot = -50.5142746044917 +764000 ekin = 6.63833890054542 | erot = 8.47149284047071 | epot = -65.624106343837 | etot = -50.5142746028209 +765000 ekin = 6.86513419528386 | erot = 7.66877834276847 | epot = -65.0481871396127 | etot = -50.5142746015603 +766000 ekin = 7.18378077100147 | erot = 6.97265281322276 | epot = -64.6707081850581 | etot = -50.5142746008339 +767000 ekin = 7.59444235333481 | erot = 6.3955714375875 | epot = -64.5042883913707 | etot = -50.5142746004484 +768000 ekin = 8.09268145326367 | erot = 5.94781682490191 | epot = -64.5547728787741 | etot = -50.5142746006086 +769000 ekin = 8.66808446392277 | erot = 5.63681148444972 | epot = -64.81917054984 | etot = -50.5142746014675 +770000 ekin = 9.30348521556543 | erot = 5.46582731733528 | epot = -65.2835871360561 | etot = -50.5142746031554 +771000 ekin = 9.97431898096283 | erot = 5.43270401323985 | epot = -65.9212975999135 | etot = -50.5142746057108 +772000 ekin = 10.6499862226458 | erot = 5.5282704859122 | epot = -66.6925313175461 | etot = -50.5142746089881 +773000 ekin = 11.2957807948667 | erot = 5.73712650852638 | epot = -67.5471819160364 | etot = -50.5142746126434 +774000 ekin = 11.8763197237616 | erot = 6.03945270147251 | epot = -68.4300470414055 | etot = -50.5142746161714 +775000 ekin = 12.359832233683 | erot = 6.41425449691518 | epot = -69.2883613496549 | etot = -50.5142746190568 +776000 ekin = 12.7222841193265 | erot = 6.84284553246925 | epot = -70.0794042727346 | etot = -50.5142746209388 +777000 ekin = 12.950328619089 | erot = 7.31125230206383 | epot = -70.7758555428855 | etot = -50.5142746217327 +778000 ekin = 13.0423382707772 | erot = 7.81051825667609 | epot = -71.3671311491184 | etot = -50.5142746216651 +779000 ekin = 13.0073878067837 | erot = 8.33463285187138 | epot = -71.8562952798404 | etot = -50.5142746211853 +780000 ekin = 12.8626337012282 | erot = 8.87663911986012 | epot = -72.2535474441751 | etot = -50.5142746230867 +781000 ekin = 12.6191311288065 | erot = 9.41238807654897 | epot = -72.5457938291128 | etot = -50.5142746237573 +782000 ekin = 12.2922907716106 | erot = 9.90988136282892 | epot = -72.7164467590134 | etot = -50.5142746245739 +783000 ekin = 11.9113538266415 | erot = 10.3385161888582 | epot = -72.76414463989 | etot = -50.5142746243904 +784000 ekin = 11.5094258763993 | erot = 10.6682447236089 | epot = -72.6919452239281 | etot = -50.51427462392 +785000 ekin = 11.1215244493888 | erot = 10.8798873198936 | epot = -72.5156863910302 | etot = -50.5142746217479 +786000 ekin = 10.7892036477414 | erot = 10.9720367156824 | epot = -72.2755149815689 | etot = -50.5142746181451 +787000 ekin = 10.5550292786894 | erot = 10.9621301133158 | epot = -72.0314340061284 | etot = -50.5142746141232 +788000 ekin = 10.4531579062282 | erot = 10.8809781424898 | epot = -71.8484106597352 | etot = -50.5142746110173 +789000 ekin = 10.4992787233121 | erot = 10.7631938894143 | epot = -71.776747222619 | etot = -50.5142746098926 +790000 ekin = 10.6841251440453 | erot = 10.6378648554361 | epot = -71.8362646105419 | etot = -50.5142746110604 +791000 ekin = 10.9736405231527 | erot = 10.5233964906253 | epot = -72.0113116277457 | etot = -50.5142746139677 +792000 ekin = 11.3161137380799 | erot = 10.4258288161654 | epot = -72.2562171725761 | etot = -50.5142746183308 +793000 ekin = 11.6542402036844 | erot = 10.3442073318433 | epot = -72.5127221562285 | etot = -50.5142746207008 +794000 ekin = 11.9411264395025 | erot = 10.2879588173115 | epot = -72.7433598795459 | etot = -50.5142746227319 +795000 ekin = 12.1351044495356 | erot = 10.2641865985452 | epot = -72.9135656717524 | etot = -50.5142746236716 +796000 ekin = 12.2078724557425 | erot = 10.2805672453621 | epot = -73.002714324796 | etot = -50.5142746236914 +797000 ekin = 12.1452593713512 | erot = 10.3450171205922 | epot = -73.0045511149551 | etot = -50.5142746230116 +798000 ekin = 11.9451812221276 | erot = 10.4647770415723 | epot = -72.9242328855099 | etot = -50.5142746218099 +799000 ekin = 11.6151944445807 | erot = 10.6460858263548 | epot = -72.7755548911813 | etot = -50.5142746202458 +800000 ekin = 11.1701119660118 | erot = 10.8937791249656 | epot = -72.5781657095174 | etot = -50.51427461854 +801000 ekin = 10.629665013656 | erot = 11.2100289498347 | epot = -72.3539685805472 | etot = -50.5142746170565 +802000 ekin = 10.0162021020309 | erot = 11.5918355781245 | epot = -72.1223122961343 | etot = -50.5142746159789 +803000 ekin = 9.35262484647737 | erot = 12.0292939538184 | epot = -71.8961934158852 | etot = -50.5142746155894 +804000 ekin = 8.66091793166003 | erot = 12.5039909453998 | epot = -71.6791834929657 | etot = -50.5142746159059 +805000 ekin = 7.96269204966891 | erot = 12.9904597148454 | epot = -71.4674263808736 | etot = -50.5142746163593 +806000 ekin = 7.28309911914363 | erot = 13.4637499464485 | epot = -71.2611236823976 | etot = -50.5142746168054 +807000 ekin = 6.64354530303459 | erot = 13.8965012732196 | epot = -71.0543211930884 | etot = -50.5142746168341 +808000 ekin = 6.06569426715366 | erot = 14.2665976072072 | epot = -70.846566490465 | etot = -50.5142746161041 +809000 ekin = 5.57220972267948 | erot = 14.5624309902382 | epot = -70.6489153274645 | etot = -50.5142746145468 +810000 ekin = 5.18560956702054 | erot = 14.7848453683203 | epot = -70.4847295477707 | etot = -50.5142746124298 +811000 ekin = 4.92192373651933 | erot = 14.9394262725043 | epot = -70.3756246213058 | etot = -50.5142746122821 +812000 ekin = 4.78454979622525 | erot = 15.0222979446393 | epot = -70.3211223519872 | etot = -50.5142746111227 +813000 ekin = 4.77811513006738 | erot = 15.0438932856792 | epot = -70.3362830265582 | etot = -50.5142746108117 +814000 ekin = 4.89877766101389 | erot = 15.0134686698061 | epot = -70.426520942417 | etot = -50.514274611597 +815000 ekin = 5.13224364530435 | erot = 14.9341431305339 | epot = -70.5806613892138 | etot = -50.5142746133756 +816000 ekin = 5.45499511248497 | erot = 14.8029157849916 | epot = -70.772185513252 | etot = -50.5142746157755 +817000 ekin = 5.83730378160397 | erot = 14.6128652259528 | epot = -70.9644436259008 | etot = -50.514274618344 +818000 ekin = 6.24705078265335 | erot = 14.35598981918 | epot = -71.1173152225196 | etot = -50.5142746206862 +819000 ekin = 6.65333519872133 | erot = 14.0255937150625 | epot = -71.1932035362944 | etot = -50.5142746225105 +820000 ekin = 7.02931213200585 | erot = 13.6180701133972 | epot = -71.1616568689995 | etot = -50.5142746235965 +821000 ekin = 7.35419181516296 | erot = 13.1344275810971 | epot = -71.002894020028 | etot = -50.5142746237679 +822000 ekin = 7.61452267039641 | erot = 12.5816642165519 | epot = -70.7104615098789 | etot = -50.5142746229306 +823000 ekin = 7.8045791368625 | erot = 11.9738516457396 | epot = -70.2927054037303 | etot = -50.5142746211282 +824000 ekin = 7.9262306248882 | erot = 11.3316465732783 | epot = -69.7721518167056 | etot = -50.5142746185391 +825000 ekin = 7.98855124821598 | erot = 10.6800409975046 | epot = -69.1828668611821 | etot = -50.5142746154616 +826000 ekin = 8.00547556719018 | erot = 10.0465644012408 | epot = -68.5663145807013 | etot = -50.5142746122704 +827000 ekin = 7.99332269052192 | erot = 9.45843415914092 | epot = -67.9660314589833 | etot = -50.5142746093205 +828000 ekin = 7.96824966901498 | erot = 8.94000860860646 | epot = -67.4225328845179 | etot = -50.5142746068965 +829000 ekin = 7.94344804466234 | erot = 8.51150826233098 | epot = -66.9692309121261 | etot = -50.5142746051328 +830000 ekin = 7.92872079696729 | erot = 8.18753713454097 | epot = -66.6305325355413 | etot = -50.514274604033 +831000 ekin = 7.93015445192337 | erot = 7.97742868764142 | epot = -66.4218577430486 | etot = -50.5142746034839 +832000 ekin = 7.95037084502494 | erot = 7.88660237978092 | epot = -66.3512478280359 | etot = -50.51427460323 +833000 ekin = 7.99000871682723 | erot = 7.91841904034366 | epot = -66.4227023604139 | etot = -50.514274603243 +834000 ekin = 8.04830667220843 | erot = 8.07516750499664 | epot = -66.6377487804233 | etot = -50.5142746032182 +835000 ekin = 8.12473779283404 | erot = 8.35958341054817 | epot = -66.9985958064356 | etot = -50.5142746030534 +836000 ekin = 8.2203028286371 | erot = 8.77529454998099 | epot = -67.5098719814022 | etot = -50.5142746027841 +837000 ekin = 8.33787083573966 | erot = 9.32581140973844 | epot = -68.1779568480919 | etot = -50.5142746026137 +838000 ekin = 8.48148351708533 | erot = 10.0120708918567 | epot = -69.0078290118589 | etot = -50.5142746029169 +839000 ekin = 8.65454723392593 | erot = 10.828633989549 | epot = -69.9974558276565 | etot = -50.5142746041816 +840000 ekin = 8.8572489763941 | erot = 11.7591344305728 | epot = -71.1306580137988 | etot = -50.5142746068319 +841000 ekin = 9.084102723943 | erot = 12.7725877225071 | epot = -72.3709650574723 | etot = -50.5142746110221 +842000 ekin = 9.3228644555453 | erot = 13.8222723623197 | epot = -73.6594114343262 | etot = -50.5142746164612 +843000 ekin = 9.55575186020913 | erot = 14.8485908043665 | epot = -74.9186172869775 | etot = -50.5142746224019 +844000 ekin = 9.76305319167583 | erot = 15.7859703765421 | epot = -76.0632981960683 | etot = -50.5142746278504 +845000 ekin = 9.92653283160569 | erot = 16.5722430343749 | epot = -77.0130504982422 | etot = -50.5142746322615 +846000 ekin = 10.0341915121518 | erot = 17.1569368807579 | epot = -77.705403027488 | etot = -50.5142746345783 +847000 ekin = 10.0842269981193 | erot = 17.5059176317059 | epot = -78.1044192648766 | etot = -50.5142746350513 +848000 ekin = 10.0834807369303 | erot = 17.6028014906451 | epot = -78.2005568615335 | etot = -50.5142746339581 +849000 ekin = 10.0452569998271 | erot = 17.4478826304562 | epot = -78.0074142619096 | etot = -50.5142746316263 +850000 ekin = 9.98669392837276 | erot = 17.0565884213337 | epot = -77.5575569780145 | etot = -50.5142746283081 +851000 ekin = 9.92663281888658 | erot = 16.4581424380771 | epot = -76.8990498811812 | etot = -50.5142746242175 +852000 ekin = 9.88421071070815 | erot = 15.6937873465229 | epot = -76.0922726768526 | etot = -50.5142746196215 +853000 ekin = 9.87790001918571 | erot = 14.8136202069001 | epot = -75.2057948409708 | etot = -50.514274614885 +854000 ekin = 9.92462914155201 | erot = 13.8718574790535 | epot = -74.3107612310318 | etot = -50.5142746104263 +855000 ekin = 10.0388102442415 | erot = 12.9213545993191 | epot = -73.4744394501961 | etot = -50.5142746066355 +856000 ekin = 10.2313382537482 | erot = 12.0086601024974 | epot = -72.7542729600268 | etot = -50.5142746037812 +857000 ekin = 10.5087335451001 | erot = 11.1705904124712 | epot = -72.193598559568 | etot = -50.5142746019967 +858000 ekin = 10.8725687503891 | erot = 10.4326544038022 | epot = -71.8194977554779 | etot = -50.5142746012866 +859000 ekin = 11.3192383577338 | erot = 9.80910719600053 | epot = -71.6426201552897 | etot = -50.5142746015554 +860000 ekin = 11.8400783419905 | erot = 9.30419552792422 | epot = -71.658548472561 | etot = -50.5142746026463 +861000 ekin = 12.4218045286565 | erot = 8.91415835014432 | epot = -71.8502374831694 | etot = -50.5142746043686 +862000 ekin = 13.0471595017477 | erot = 8.62956306071713 | epot = -72.1909971690095 | etot = -50.5142746065447 +863000 ekin = 13.6955471607266 | erot = 8.43751332753371 | epot = -72.6473350973154 | etot = -50.5142746090551 +864000 ekin = 14.3434008697606 | erot = 8.32326841739466 | epot = -73.1809438990228 | etot = -50.5142746118675 +865000 ekin = 14.9642125533412 | erot = 8.27104570839966 | epot = -73.7495328767341 | etot = -50.5142746149933 +866000 ekin = 15.528558983782 | erot = 8.26427543445646 | epot = -74.3071090366081 | etot = -50.5142746183696 +867000 ekin = 16.0048844598068 | erot = 8.28609725298643 | epot = -74.8052563345312 | etot = -50.514274621738 +868000 ekin = 16.3618698335787 | erot = 8.32099923217132 | epot = -75.1971436903374 | etot = -50.5142746245874 +869000 ekin = 16.5726647379777 | erot = 8.35789379706738 | epot = -75.4448331613222 | etot = -50.5142746262771 +870000 ekin = 16.6201866860329 | erot = 8.39376845186404 | epot = -75.5282297641825 | etot = -50.5142746262856 +871000 ekin = 16.5016790588276 | erot = 8.43606779502584 | epot = -75.4520214783566 | etot = -50.5142746245031 +872000 ekin = 16.2341552473781 | erot = 8.50234235656206 | epot = -75.2507722228983 | etot = -50.5142746189581 +873000 ekin = 15.876686045947 | erot = 8.61819397760871 | epot = -75.0091546395533 | etot = -50.5142746159976 +874000 ekin = 15.4649107939159 | erot = 8.80433706341398 | epot = -74.783522470903 | etot = -50.5142746135731 +875000 ekin = 15.0262874336432 | erot = 9.07115551084192 | epot = -74.6117175568101 | etot = -50.5142746123251 +876000 ekin = 14.5841946135315 | erot = 9.41501293029907 | epot = -74.513482156385 | etot = -50.5142746125544 +877000 ekin = 14.1547799929905 | erot = 9.81684169520886 | epot = -74.4858963036691 | etot = -50.5142746154698 +878000 ekin = 13.738213635863 | erot = 10.2440638824616 | epot = -74.496552135016 | etot = -50.5142746166914 +879000 ekin = 13.3387592431327 | erot = 10.6587148562512 | epot = -74.5117487187133 | etot = -50.5142746193294 +880000 ekin = 12.9616338661267 | erot = 11.0178947403681 | epot = -74.4938032279389 | etot = -50.5142746214441 +881000 ekin = 12.6124700510745 | erot = 11.2828146493588 | epot = -74.409559322865 | etot = -50.5142746224317 +882000 ekin = 12.3012191623339 | erot = 11.4261723469392 | epot = -74.2416661313924 | etot = -50.5142746221193 +883000 ekin = 12.041684518431 | erot = 11.4352838976379 | epot = -73.9912430369291 | etot = -50.5142746208602 +884000 ekin = 11.8474220294668 | erot = 11.3115013061668 | epot = -73.6731979549861 | etot = -50.5142746193525 +885000 ekin = 11.7257363966337 | erot = 11.0668464612646 | epot = -73.3068574761126 | etot = -50.5142746182143 +886000 ekin = 11.6731647858694 | erot = 10.7200648867792 | epot = -72.9075042902706 | etot = -50.5142746176219 +887000 ekin = 11.6753437833101 | erot = 10.2941390601645 | epot = -72.483757460736 | etot = -50.5142746172613 +888000 ekin = 11.711486867392 | erot = 9.81567994926898 | epot = -72.0414414333002 | etot = -50.5142746166392 +889000 ekin = 11.7608194291218 | erot = 9.31484227781205 | epot = -71.589936322419 | etot = -50.5142746154851 +890000 ekin = 11.8074394677861 | erot = 8.82394323458894 | epot = -71.1456573163221 | etot = -50.514274613947 +891000 ekin = 11.8416000935789 | erot = 8.37408459363945 | epot = -70.7299592997137 | etot = -50.5142746124953 +892000 ekin = 11.8578157118822 | erot = 7.99071522451893 | epot = -70.3628055480302 | etot = -50.514274611629 +893000 ekin = 11.8517025878437 | erot = 7.68991980286949 | epot = -70.0558970023529 | etot = -50.5142746116397 +894000 ekin = 11.8175069853191 | erot = 7.47687356807654 | epot = -69.8086551659019 | etot = -50.5142746125063 +895000 ekin = 11.7474082015216 | erot = 7.34687884495997 | epot = -69.6085616604206 | etot = -50.5142746139391 +896000 ekin = 11.6337519151265 | erot = 7.2892196343865 | epot = -69.4372461644606 | etot = -50.5142746149475 +897000 ekin = 11.4723569946212 | erot = 7.291065702926 | epot = -69.277697313744 | etot = -50.5142746161968 +898000 ekin = 11.2610645581968 | erot = 7.33791947970324 | epot = -69.1132586561133 | etot = -50.5142746182133 +899000 ekin = 10.9996054557354 | erot = 7.4145517356619 | epot = -68.9284318100476 | etot = -50.5142746186504 +900000 ekin = 10.6922844700029 | erot = 7.50755561898882 | epot = -68.7141147070924 | etot = -50.5142746181007 +901000 ekin = 10.3534988307799 | erot = 7.60938036313742 | epot = -68.477153811341 | etot = -50.5142746174237 +902000 ekin = 9.99993129226381 | erot = 7.71616133833331 | epot = -68.2303672467816 | etot = -50.5142746161845 +903000 ekin = 9.65023529513539 | erot = 7.82867685326672 | epot = -67.9931867636195 | etot = -50.5142746152174 +904000 ekin = 9.31666090720493 | erot = 7.95055248574213 | epot = -67.7814880061006 | etot = -50.5142746131536 +905000 ekin = 9.0151678621896 | erot = 8.0931717646355 | epot = -67.6226142378358 | etot = -50.5142746110107 +906000 ekin = 8.76163371709618 | erot = 8.27193436037489 | epot = -67.5478426866915 | etot = -50.5142746092204 +907000 ekin = 8.5671723812097 | erot = 8.50112591566098 | epot = -67.5825729050348 | etot = -50.5142746081642 +908000 ekin = 8.43684994935096 | erot = 8.78986433035733 | epot = -67.7409888877375 | etot = -50.5142746080292 +909000 ekin = 8.36965149839248 | erot = 9.13947702228474 | epot = -68.0234031294551 | etot = -50.5142746087779 +910000 ekin = 8.35959079233856 | erot = 9.54304734368641 | epot = -68.4169127462108 | etot = -50.5142746101858 +911000 ekin = 8.39748118916213 | erot = 9.98695611148845 | epot = -68.8987119125913 | etot = -50.5142746119407 +912000 ekin = 8.47277548193584 | erot = 10.4536385184336 | epot = -69.440688614117 | etot = -50.5142746137475 +913000 ekin = 8.57499585903622 | erot = 10.9245819661982 | epot = -70.0138524406339 | etot = -50.5142746153994 +914000 ekin = 8.69450482126952 | erot = 11.3827140796491 | epot = -70.5914935177333 | etot = -50.5142746168147 +915000 ekin = 8.82261764858011 | erot = 11.8136624663994 | epot = -71.1505547330035 | etot = -50.514274618024 +916000 ekin = 8.95125831585943 | erot = 12.205813355537 | epot = -71.6713462905192 | etot = -50.5142746191227 +917000 ekin = 9.07247170864295 | erot = 12.5495353189923 | epot = -72.1362816478387 | etot = -50.5142746202035 +918000 ekin = 9.17798133020699 | erot = 12.8359656973712 | epot = -72.5282216495145 | etot = -50.5142746219363 +919000 ekin = 9.25795352543698 | erot = 13.0545632678061 | epot = -72.8267914162506 | etot = -50.5142746230075 +920000 ekin = 9.30352764337116 | erot = 13.1980045147644 | epot = -73.0158067819017 | etot = -50.5142746237662 +921000 ekin = 9.30791573962261 | erot = 13.2627586618327 | epot = -73.0849490254433 | etot = -50.514274623988 +922000 ekin = 9.26738318949092 | erot = 13.2504193014433 | epot = -73.0320771144145 | etot = -50.5142746234803 +923000 ekin = 9.18225083009585 | erot = 13.1693406239485 | epot = -72.8658660762015 | etot = -50.5142746221572 +924000 ekin = 9.05737763951813 | erot = 13.035259673007 | epot = -72.60691193261 | etot = -50.5142746200849 +925000 ekin = 8.90197379719792 | erot = 12.8704449082967 | epot = -72.2866933229743 | etot = -50.5142746174796 +926000 ekin = 8.72875558944565 | erot = 12.7013413968575 | epot = -71.9443716009688 | etot = -50.5142746146656 +927000 ekin = 8.55261219802547 | erot = 12.5551881315045 | epot = -71.6220749415216 | etot = -50.5142746119915 +928000 ekin = 8.3890619138423 | erot = 12.4564414994099 | epot = -71.3597780230131 | etot = -50.5142746097609 +929000 ekin = 8.25278751345445 | erot = 12.4238691105587 | epot = -71.1909312321754 | etot = -50.5142746081623 +930000 ekin = 8.15644947631112 | erot = 12.4688675852871 | epot = -71.1395916688729 | etot = -50.5142746072747 +931000 ekin = 8.10980872701606 | erot = 12.5950716573596 | epot = -71.2191549914745 | etot = -50.5142746070989 +932000 ekin = 8.11905369613075 | erot = 12.7988879099669 | epot = -71.43221621371 | etot = -50.5142746076124 +933000 ekin = 8.18618804321149 | erot = 13.070370377796 | epot = -71.7708330298154 | etot = -50.5142746088079 +934000 ekin = 8.30844961722735 | erot = 13.3939295435348 | epot = -72.2166537714582 | etot = -50.514274610696 +935000 ekin = 8.47804287619654 | erot = 13.7488706059529 | epot = -72.7411880951433 | etot = -50.5142746129938 +936000 ekin = 8.68285566583036 | erot = 14.1118670755257 | epot = -73.3089973576053 | etot = -50.5142746162492 +937000 ekin = 8.90506344753319 | erot = 14.4532746107671 | epot = -73.8726126780966 | etot = -50.5142746197963 +938000 ekin = 9.12528575783064 | erot = 14.7395572147996 | epot = -74.3791175958013 | etot = -50.514274623171 +939000 ekin = 9.32644769081306 | erot = 14.9376224440318 | epot = -74.7783447607167 | etot = -50.5142746258718 +940000 ekin = 9.49679607423193 | erot = 15.0191372956862 | epot = -75.0302079974039 | etot = -50.5142746274858 +941000 ekin = 9.63181347032397 | erot = 14.9646422014584 | epot = -75.1107302995718 | etot = -50.5142746277895 +942000 ekin = 9.73459702470586 | erot = 14.766516918386 | epot = -75.0153885698712 | etot = -50.5142746267793 +943000 ekin = 9.81477003781061 | erot = 14.4302129133908 | epot = -74.7592575758477 | etot = -50.5142746246463 +944000 ekin = 9.88637843649583 | erot = 13.9736039564721 | epot = -74.3742570146845 | etot = -50.5142746217166 +945000 ekin = 9.9653878552439 | erot = 13.4246663204191 | epot = -73.9043287940479 | etot = -50.5142746183849 +946000 ekin = 10.0624285978489 | erot = 12.8170998514157 | epot = -73.3938030653617 | etot = -50.514274616097 +947000 ekin = 10.1824129638269 | erot = 12.1848373686378 | epot = -72.8815249460322 | etot = -50.5142746135675 +948000 ekin = 10.3307952063951 | erot = 11.5602780907278 | epot = -72.4053479087891 | etot = -50.5142746116662 +949000 ekin = 10.509160869338 | erot = 10.9707033402967 | epot = -71.9941388200449 | etot = -50.5142746104101 +950000 ekin = 10.7157185620102 | erot = 10.4363928296814 | epot = -71.6663860014597 | etot = -50.5142746097681 +951000 ekin = 10.946102601704 | erot = 9.97090696790417 | epot = -71.4312841792091 | etot = -50.514274609601 +952000 ekin = 11.1944034263922 | erot = 9.58208330473698 | epot = -71.2907613408455 | etot = -50.5142746097163 +953000 ekin = 11.4542745284974 | erot = 9.27371614285239 | epot = -71.2422652812955 | etot = -50.5142746099457 +954000 ekin = 11.7197914420766 | erot = 9.04716566653344 | epot = -71.2812317188213 | etot = -50.5142746102112 +955000 ekin = 11.9858075781877 | erot = 8.90221043235444 | epot = -71.4022926210912 | etot = -50.5142746105491 +956000 ekin = 12.247752601157 | erot = 8.83681504682281 | epot = -71.5988422590654 | etot = -50.5142746110856 +957000 ekin = 12.5001620854987 | erot = 8.84602022699858 | epot = -71.8604569246898 | etot = -50.5142746121925 +958000 ekin = 12.7364419157096 | erot = 8.9202531655527 | epot = -72.1709696948261 | etot = -50.5142746135637 +959000 ekin = 12.9499558169919 | erot = 9.04468571434051 | epot = -72.5089161465906 | etot = -50.5142746152582 +960000 ekin = 13.1339945044549 | erot = 9.20006474954276 | epot = -72.8483338710208 | etot = -50.5142746170231 +961000 ekin = 13.2830442058268 | erot = 9.36494740352057 | epot = -73.1622662278611 | etot = -50.5142746185137 +962000 ekin = 13.3943598105312 | erot = 9.51904370691999 | epot = -73.4276781368386 | etot = -50.5142746193874 +963000 ekin = 13.4693004783907 | erot = 9.64669088359462 | epot = -73.6302659814776 | etot = -50.5142746194923 +964000 ekin = 13.5138667494266 | erot = 9.73885319439184 | epot = -73.7669945625489 | etot = -50.5142746187304 +965000 ekin = 13.5381869821487 | erot = 9.79431086360019 | epot = -73.8467724630455 | etot = -50.5142746172966 +966000 ekin = 13.5561247347474 | erot = 9.81745627102526 | epot = -73.8878556215787 | etot = -50.514274615806 +967000 ekin = 13.5791884000743 | erot = 9.8170082766903 | epot = -73.9104712911977 | etot = -50.5142746144331 +968000 ekin = 13.6156774160484 | erot = 9.80283527473491 | epot = -73.9327873043372 | etot = -50.5142746135539 +969000 ekin = 13.6696213237842 | erot = 9.782357696224 | epot = -73.9662536334143 | etot = -50.5142746134061 +970000 ekin = 13.7395769124221 | erot = 9.75809430149993 | epot = -74.0119458280882 | etot = -50.5142746141662 +971000 ekin = 13.8188233686534 | erot = 9.72517183385525 | epot = -74.0582698180394 | etot = -50.5142746155307 +972000 ekin = 13.8945737116172 | erot = 9.67630144632062 | epot = -74.0851497750791 | etot = -50.5142746171412 +973000 ekin = 13.9510636744438 | erot = 9.60403058386454 | epot = -74.0693688768831 | etot = -50.5142746185747 +974000 ekin = 13.9725505848395 | erot = 9.50361383013663 | epot = -73.9904390344624 | etot = -50.5142746194863 +975000 ekin = 13.9459468247441 | erot = 9.37533024555715 | epot = -73.8355516900162 | etot = -50.514274619715 +976000 ekin = 13.8626234186394 | erot = 9.22504260864496 | epot = -73.6019406466 | etot = -50.5142746193156 +977000 ekin = 13.7190808965563 | erot = 9.06288466719337 | epot = -73.2962401822375 | etot = -50.5142746184878 +978000 ekin = 13.516657166419 | erot = 8.90088911563463 | epot = -72.9318208994998 | etot = -50.5142746174462 +979000 ekin = 13.2607650055488 | erot = 8.75083051915684 | epot = -72.5258701410125 | etot = -50.5142746163069 +980000 ekin = 12.9601438446192 | erot = 8.62327601862502 | epot = -72.0976944783079 | etot = -50.5142746150637 +981000 ekin = 12.6263377400443 | erot = 8.52805592036366 | epot = -71.6686682740438 | etot = -50.5142746136358 +982000 ekin = 12.2732923452504 | erot = 8.47560645871046 | epot = -71.2631734159094 | etot = -50.5142746119486 +983000 ekin = 11.9168085654132 | erot = 8.47829635031043 | epot = -70.9093795257297 | etot = -50.5142746100061 +984000 ekin = 11.5736514704602 | erot = 8.5509697513139 | epot = -70.6388958296981 | etot = -50.5142746079239 +985000 ekin = 11.2603361578165 | erot = 8.71025817930807 | epot = -70.4848689430464 | etot = -50.5142746059218 +986000 ekin = 10.9917013457631 | erot = 8.97258068374094 | epot = -70.478556633814 | etot = -50.51427460431 +987000 ekin = 10.7795065325659 | erot = 9.35090018041219 | epot = -70.6446813164327 | etot = -50.5142746034546 +988000 ekin = 10.6312152806539 | erot = 9.85057203710816 | epot = -70.9960619214831 | etot = -50.514274603721 +989000 ekin = 10.5490976148249 | erot = 10.4650086574415 | epot = -71.528380877651 | etot = -50.5142746053845 +990000 ekin = 10.5298658630342 | erot = 11.1723189856646 | epot = -72.2164594571936 | etot = -50.5142746084948 +991000 ekin = 10.5651233194553 | erot = 11.9345717218068 | epot = -73.0139696539915 | etot = -50.5142746127294 +992000 ekin = 10.6428905940546 | erot = 12.7012555800802 | epot = -73.8584207914926 | etot = -50.5142746173579 +993000 ekin = 10.7501909021507 | erot = 13.4173760270084 | epot = -74.6818415505524 | etot = -50.5142746213933 +994000 ekin = 10.8760849480312 | erot = 14.0344526795298 | epot = -75.4248122515248 | etot = -50.5142746239637 +995000 ekin = 11.0140035497573 | erot = 14.5205029284807 | epot = -76.0487811029377 | etot = -50.5142746246998 +996000 ekin = 11.1622832138247 | erot = 14.8647830969972 | epot = -76.5413409347103 | etot = -50.5142746238884 +997000 ekin = 11.3226561299946 | erot = 15.0754558508696 | epot = -76.9123866031459 | etot = -50.5142746222818 +998000 ekin = 11.4975426712718 | erot = 15.1719516023698 | epot = -77.1837688943373 | etot = -50.5142746206957 +999000 ekin = 11.6875167361815 | erot = 15.1760730282748 | epot = -77.3778643841292 | etot = -50.5142746196729 +1000000 ekin = 11.8899772626335 | erot = 15.1055556567 | epot = -77.5098075386809 | etot = -50.5142746193474 + 1000000 443.20455 -80.663303 3.1534956 -65.61983 -0.0074359672 39304000 +Loop time of 10.6878 on 4 procs for 1000000 steps with 10 atoms + +Performance: 137.913 ns/day, 0.174 hours/ns, 93564.730 timesteps/s, 935.647 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.2507 | 4.5103 | 6.3725 | 53.9 | 42.20 +Bond | 0.14129 | 0.19368 | 0.25474 | 9.5 | 1.81 +Neigh | 0.004024 | 0.0040453 | 0.004073 | 0.0 | 0.04 +Comm | 2.2577 | 4.3405 | 5.6343 | 60.5 | 40.61 +Output | 0.06195 | 0.071184 | 0.095935 | 5.4 | 0.67 +Modify | 0.3976 | 0.46641 | 0.55199 | 10.1 | 4.36 +Other | | 1.102 | | | 10.31 + +Nlocal: 2.5 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 18 max 4 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 1.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/oxdna2_real.cgdna b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/oxdna2_real.cgdna new file mode 120000 index 0000000000..64eb982c6e --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/oxdna2_real.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxdna2_real.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.4type b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.4type new file mode 100644 index 0000000000..32b09c9298 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.4type @@ -0,0 +1,132 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +26 atoms +4 atom types +24 bonds +1 bond types +26 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.088903454828145 -4.022006630398617 0.979450832492054 1 1 1.0016462505133576 0 0 0 +2 2 -3.073273348143933 -6.886121795405585 4.2637967191149935 1 1 1.0016462505133576 0 0 0 +3 3 -1.6015249052848957 -7.954971258517993 7.983259491779774 1 1 1.0016462505133576 0 0 0 +4 4 1.6004494372303046 -7.502206000462345 11.142183230976523 1 1 1.0016462505133576 0 0 0 +5 1 3.9762269824284777 -5.378694720128274 14.092706034736517 1 1 1.0016462505133576 0 0 0 +6 2 5.244098183685422 -2.0736999117014334 17.034635513902522 1 1 1.0016462505133576 0 0 0 +7 3 4.66434547759629 0.9057195140116471 20.406471315843888 1 1 1.0016462505133576 0 0 0 +8 4 3.3770131096003007 2.884613516099349 24.32212902640886 1 1 1.0016462505133576 0 0 0 +9 1 0.7795485088930724 2.8596780468864993 27.93316866219941 1 1 1.0016462505133576 0 0 0 +10 2 -2.220644638122167 1.9976911283301424 30.852747566202943 1 1 1.0016462505133576 0 0 0 +11 3 -3.752108563283866 -0.36118973532266224 34.56060757623137 1 1 1.0016462505133576 0 0 0 +12 4 -4.0981351277114095 -3.3336637232155737 38.03472139175804 1 1 1.0016462505133576 0 0 0 +13 1 -2.580860807366316 -5.296690457458744 41.65233354663661 1 1 1.0016462505133576 0 0 0 +14 4 3.11235736590125 3.9787921540654274 41.61858344700847 2 1 1.0016462505133576 0 0 0 +15 1 4.972174868431865 1.22026293032667 39.080053199424356 2 1 1.0016462505133576 0 0 0 +16 2 6.193349083696695 -1.843990009872412 35.70127548826449 2 1 1.0016462505133576 0 0 0 +17 3 4.85045978654294 -5.086115266816092 32.287814957190825 2 1 1.0016462505133576 0 0 0 +18 4 2.7413887948469777 -6.6667612407190076 28.945688671744993 2 1 1.0016462505133576 0 0 0 +19 1 0.23801913694460985 -6.962572452460229 24.638294488589953 2 1 1.0016462505133576 0 0 0 +20 2 -2.929295143505978 -5.793156995357843 22.155368377440084 2 1 1.0016462505133576 0 0 0 +21 3 -4.874287161624311 -2.6868984302083723 19.162406167006097 2 1 1.0016462505133576 0 0 0 +22 4 -4.466038023713098 -0.16009445500929992 14.199167217812603 2 1 1.0016462505133576 0 0 0 +23 1 -3.805032901797115 1.3047989425274054 9.939919176722297 2 1 1.0016462505133576 0 0 0 +24 2 -0.3645313828582167 2.0504253339486334 6.749830838323167 2 1 1.0016462505133576 0 0 0 +25 3 2.8696234661228 1.1843850873648512 3.5779840008575166 2 1 1.0016462505133576 0 0 0 +26 4 4.584052070339748 -2.4162961106383802 0.4178747538604132 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 -0.0007092826233374404 -0.0011683182237858898 0.0009345415878891811 -0.19711297351977997 0.3471662755040702 1.1876949496899232 +2 0.0001692806579311005 0.001454411904318072 -0.0009132068521112497 0.40085230919108755 -0.18887849087800404 0.047091827325408245 +3 0.00026721094548725233 -0.0018474107413693995 -7.33687581476124e-05 0.46267958346439353 1.0098887515959383 0.6393407481151142 +4 0.0005530692647148845 6.276724836348722e-05 0.0011760622369354724 0.485473149019376 -1.016731064060453 0.4763136256195711 +5 0.0010959077967915062 -0.002073578927849095 0.0009200279724368436 1.0623586979165884 1.065939836735458 -1.5037672467577814 +6 -0.0011992989214254961 -0.0008200232774176946 -1.878586889584186e-05 0.2637939462292815 0.9503989065450423 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b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/generate_unique.py new file mode 100644 index 0000000000..330215bd80 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/generate_unique.py @@ -0,0 +1,828 @@ +#!/usr/bin/env python +""" +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ +""" +""" +Creates unique base-pairings to avoid asymmetrical H-bonds. + +Modified to create the bead wall setup. +N_BEADS is the number of beads along one direction, the final system will have N_BEADS^2 beads in the wall. N_BEADS should be set to be odd number. +""" + + +#Define number of base-pairs per turn for B-form DNA +N = 10.5 +#Define distance between the big bead and the centre of mass of the last base-pair +BEAD_OFFSET = 2.0 +WALL_PARTICLE_SIZE = 2.0 +N_BEADS = 11 + +#Number of unique base type groups (1-4) ACGT counts as one group +N_BASE_TYPES = 20 + + +""" +Import basic modules +""" +import sys, os, timeit + +from timeit import default_timer as timer +start_time = timer() +""" +Try to import numpy; if failed, import a local version mynumpy +which needs to be provided +""" +try: + import numpy as np +except: + print("numpy not found. Exiting.", file=sys.stderr) + sys.exit(1) + +""" +Check that the required arguments (box offset and size in simulation units +and the sequence file were provided +""" +try: + box_offset = float(sys.argv[1]) + box_length = float(sys.argv[2]) + infile = sys.argv[3] + if len(sys.argv) == 4: + topo = 'strand' + lk = 0 + elif len(sys.argv) == 5: + topo = 'strand' + lk = int(sys.argv[4]) + +except: + print("Usage: %s <%s> <%s> <%s> <%s> " % (sys.argv[0], \ + "box offset", "box length", "file with sequences", "[Lk]"), file=sys.stderr) + sys.exit(1) +box = np.array ([box_length, box_length, box_length]) + +""" +Try to open the file and fail gracefully if file cannot be opened +""" +try: + inp = open (infile, 'r') + inp.close() +except: + print("Could not open file '%s' for reading. \ + Aborting." % infile, file=sys.stderr) + sys.exit(2) + +# return parts of a string +def partition(s, d): + if d in s: + sp = s.split(d, 1) + return sp[0], d, sp[1] + else: + return s, "", "" + +""" +Define the model constants +""" +# set model constants +PI = np.pi +POS_BASE = 0.4 +POS_BACK = -0.4 +EXCL_RC1 = 0.711879214356 +EXCL_RC2 = 0.335388426126 +EXCL_RC3 = 0.52329943261 + +""" +Define auxiliary variables for the construction of a helix +""" +# center of the double strand +COM_CENTRE_DS = POS_BASE + 0.2 + +# ideal rise between two consecutive nucleotides on the +# same strand which are to be base paired in a duplex +BASE_BASE = 0.3897628551303122 + +# cutoff distance for overlap check +RC2 = 16 + +# squares of the excluded volume distances for overlap check +RC2_BACK = EXCL_RC1**2 +RC2_BASE = EXCL_RC2**2 +RC2_BACK_BASE = EXCL_RC3**2 + +# enumeration to translate from letters to numbers and vice versa +number_to_base = {1 : 'A', 2 : 'C', 3 : 'G', 4 : 'T'} +base_to_number = {'A' : 1, 'a' : 1, 'C' : 2, 'c' : 2, + 'G' : 3, 'g' : 3, 'T' : 4, 't' : 4} + +# auxiliary arrays +positions = [] +a1s = [] +a3s = [] +quaternions = [] + +newpositions = [] +newa1s = [] +newa3s = [] + +basetype = [] +strandnum = [] + +bonds = [] + +""" +Convert local body frame to quaternion DOF +""" +def exyz_to_quat (mya1, mya3): + + mya2 = np.cross(mya3, mya1) + myquat = [1,0,0,0] + + q0sq = 0.25 * (mya1[0] + mya2[1] + mya3[2] + 1.0) + q1sq = q0sq - 0.5 * (mya2[1] + mya3[2]) + q2sq = q0sq - 0.5 * (mya1[0] + mya3[2]) + q3sq = q0sq - 0.5 * (mya1[0] + mya2[1]) + + # some component must be greater than 1/4 since they sum to 1 + # compute other components from it + + if q0sq >= 0.25: + myquat[0] = np.sqrt(q0sq) + myquat[1] = (mya2[2] - mya3[1]) / (4.0*myquat[0]) + myquat[2] = (mya3[0] - mya1[2]) / (4.0*myquat[0]) + myquat[3] = (mya1[1] - mya2[0]) / (4.0*myquat[0]) + elif q1sq >= 0.25: + myquat[1] = np.sqrt(q1sq) + myquat[0] = (mya2[2] - mya3[1]) / (4.0*myquat[1]) + myquat[2] = (mya2[0] + mya1[1]) / (4.0*myquat[1]) + myquat[3] = (mya1[2] + mya3[0]) / (4.0*myquat[1]) + elif q2sq >= 0.25: + myquat[2] = np.sqrt(q2sq) + myquat[0] = (mya3[0] - mya1[2]) / (4.0*myquat[2]) + myquat[1] = (mya2[0] + mya1[1]) / (4.0*myquat[2]) + myquat[3] = (mya3[1] + mya2[2]) / (4.0*myquat[2]) + elif q3sq >= 0.25: + myquat[3] = np.sqrt(q3sq) + myquat[0] = (mya1[1] - mya2[0]) / (4.0*myquat[3]) + myquat[1] = (mya3[0] + mya1[2]) / (4.0*myquat[3]) + myquat[2] = (mya3[1] + mya2[2]) / (4.0*myquat[3]) + + norm = 1.0/np.sqrt(myquat[0]*myquat[0] + myquat[1]*myquat[1] + \ + myquat[2]*myquat[2] + myquat[3]*myquat[3]) + myquat[0] *= norm + myquat[1] *= norm + myquat[2] *= norm + myquat[3] *= norm + + return np.array([myquat[0],myquat[1],myquat[2],myquat[3]]) + +""" +Adds a strand to the system by appending it to the array of previous strands +""" +def add_strands (mynewpositions, mynewa1s, mynewa3s): + overlap = False + + # This is a simple check for each of the particles where for previously + # placed particles i we check whether it overlaps with any of the + # newly created particles j + + print("## Checking for overlaps", file=sys.stdout) + + for i in range(len(positions)): + + p = positions[i] + pa1 = a1s[i] + + for j in range (len(mynewpositions)): + + q = mynewpositions[j] + qa1 = mynewa1s[j] + + # skip particles that are anyway too far away + dr = p - q + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) > RC2: + continue + + # base site and backbone site of the two particles + p_pos_back = p + pa1 * POS_BACK + p_pos_base = p + pa1 * POS_BASE + q_pos_back = q + qa1 * POS_BACK + q_pos_base = q + qa1 * POS_BASE + + # check for no overlap between the two backbone sites + dr = p_pos_back - q_pos_back + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BACK: + overlap = True + + # check for no overlap between the two base sites + dr = p_pos_base - q_pos_base + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BASE: + overlap = True + + # check for no overlap between backbone site of particle p + # with base site of particle q + dr = p_pos_back - q_pos_base + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BACK_BASE: + overlap = True + + # check for no overlap between base site of particle p and + # backbone site of particle q + dr = p_pos_base - q_pos_back + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BACK_BASE: + overlap = True + + # exit if there is an overlap + if overlap: + return False + + # append to the existing list if no overlap is found + if not overlap: + + for p in mynewpositions: + positions.append(p) + for p in mynewa1s: + a1s.append (p) + for p in mynewa3s: + a3s.append (p) + # calculate quaternion from local body frame and append + for ia in range(len(mynewpositions)): + mynewquaternions = exyz_to_quat(mynewa1s[ia],mynewa3s[ia]) + quaternions.append(mynewquaternions) + + return True + +""" +Calculate angle of rotation site to site +""" +def get_angle(bp): + #n, minimal number of bases per turn + n = 10.5 + found = False + while found == False: + turns = bp/n + diff = abs( turns - round(turns)) + if diff < 0.03: + found = True + turns = round(turns)+lk + angle = (360*turns)/bp + angle = round (angle,2) + #angle =round( 360/n,2) + elif n > 11.5: + angle = 35.9 + found = True + else: + n += 0.02 + return angle + + +def get_angle2(bp): + turns = bp/N + lk + angle = (360*turns)/bp + + return angle + + + +""" +Returns the rotation matrix defined by an axis and angle +""" +def get_rotation_matrix(axis, anglest, nbp=0): + # The argument anglest can be either an angle in radiants + # (accepted types are float, int or np.float64 or np.float64) + # or a tuple [angle, units] where angle is a number and + # units is a string. It tells the routine whether to use degrees, + # radiants (the default) or base pairs turns. + if not isinstance (anglest, (np.float64, np.float32, float, int)): + if len(anglest) > 1: + if anglest[1] in ["degrees", "deg", "o"]: + angle = (np.pi / 180.) * (anglest[0]) + elif anglest[1] in ["bp"]: + if nbp == 0: + angle = int(anglest[0]) * (np.pi / 180.) * (35.9) + else: + ang = get_angle2(nbp) + angle = int(anglest[0]) * (np.pi / 180.) * (ang) + else: + angle = float(anglest[0]) + else: + angle = float(anglest[0]) + else: + angle = float(anglest) # in degrees (?) + + axis = np.array(axis) + axis /= np.sqrt(np.dot(axis, axis)) + + ct = np.cos(angle) + st = np.sin(angle) + olc = 1. - ct + x, y, z = axis + + return np.array([[olc*x*x+ct, olc*x*y-st*z, olc*x*z+st*y], + [olc*x*y+st*z, olc*y*y+ct, olc*y*z-st*x], + [olc*x*z-st*y, olc*y*z+st*x, olc*z*z+ct]]) + +""" +Generates the position and orientation vectors of a +(single or double) strand from a sequence string +""" +def generate_strand(bp, sequence=None, start_pos=np.array([0, 0, 0]), \ + dir=np.array([0, 0, 1]), perp=False, double=True, rot=0.): + # generate empty arrays + mynewpositions, mynewa1s, mynewa3s = [], [], [] + + # cast the provided start_pos array into a numpy array + start_pos = np.array(start_pos, dtype=float) + + # overall direction of the helix + dir = np.array(dir, dtype=float) + #if sequence == None: + # sequence = np.random.randint(1, 5, bp) + + # the elseif here is most likely redundant + #elif len(sequence) != bp: + # n = bp - len(sequence) + # sequence += np.random.randint(1, 5, n) + # print("sequence is too short, adding %d random bases" % n, file=sys.stderr) + + # normalize direction + dir_norm = np.sqrt(np.dot(dir,dir)) + if dir_norm < 1e-10: + print("direction must be a valid vector,\ + defaulting to (0, 0, 1)", file=sys.stderr) + dir = np.array([0, 0, 1]) + else: dir /= dir_norm + + # find a vector orthogonal to dir to act as helix direction, + # if not provided switch off random orientation + if perp is None or perp is False: + v1 = np.random.random_sample(3) + # comment in to suppress randomized base vector + v1 = [1,0,0] + v1 -= dir * (np.dot(dir, v1)) + v1 /= np.sqrt(sum(v1*v1)) + else: + v1 = perp; + + # generate rotational matrix representing the overall rotation of the helix + R0 = get_rotation_matrix(dir, rot) + + # rotation matrix corresponding to one step along the helix + R = get_rotation_matrix(dir, [1, "bp"],bp) + + # set the vector a1 (backbone to base) to v1 + a1 = v1 + + # apply the global rotation to a1 + a1 = np.dot(R0, a1) + + # set the position of the fist backbone site to start_pos + rb = np.array(start_pos) + + # set a3 to the direction of the helix + a3 = dir + + for i in range(bp): + # work out the position of the centre of mass of the nucleotide + rcom = rb - COM_CENTRE_DS * a1 + + # append to newpositions + mynewpositions.append(rcom) + mynewa1s.append(a1) + mynewa3s.append(a3) + + # if we are not at the end of the helix, we work out a1 and rb for the + # next nucleotide along the helix + if i != bp - 1: + a1 = np.dot(R, a1) + rb += a3 * BASE_BASE + + # if we are working on a double strand, we do a cycle similar + # to the previous one but backwards + if double == True: + a1 = -a1 + a3 = -dir + R = R.transpose() + for i in range(bp): + rcom = rb - COM_CENTRE_DS * a1 + mynewpositions.append (rcom) + mynewa1s.append (a1) + mynewa3s.append (a3) + a1 = np.dot(R, a1) + rb += a3 * BASE_BASE + + + #Calculate the positions of the bead wall + + last_base1 = mynewpositions[int( len(mynewpositions)/2 - 1) ] + last_base2 = mynewpositions[int( len(mynewpositions)/2) ] + mid_point = (last_base1 + last_base2) / 2 + + NN = N_BEADS**2 + p1 = [mid_point[0] - (N_BEADS-1)*WALL_PARTICLE_SIZE, mid_point[1] - (N_BEADS-1)*WALL_PARTICLE_SIZE, mid_point[2] + BEAD_OFFSET ] + for i in range(N_BEADS): + for j in range(N_BEADS): + position = [ p1[0] + 2*i*WALL_PARTICLE_SIZE, p1[1] + 2*j*WALL_PARTICLE_SIZE, p1[2]] + mynewa1s.append([1,0,0]) + mynewa3s.append([1,0,0]) + mynewpositions.append(position) + + assert (len (mynewpositions) > 0) + + return [mynewpositions, mynewa1s, mynewa3s] + + + +""" +Main function for this script. +Reads a text file with the following format: +- Each line contains the sequence for a single strand (A,C,G,T) +- Lines beginning with the keyword 'DOUBLE' produce double-stranded DNA + +Ex: Two ssDNA (single stranded DNA) +ATATATA +GCGCGCG + +Ex: Two strands, one double stranded, the other single stranded. +DOUBLE AGGGCT +CCTGTA + +""" + +def read_strands(filename): + try: + infile = open (filename) + except: + print("Could not open file '%s'. Aborting." % filename, file=sys.stderr) + sys.exit(2) + + # This block works out the number of nucleotides and strands by reading + # the number of non-empty lines in the input file and the number of letters, + # taking the possible DOUBLE keyword into account. + nstrands, nnucl, nbonds = 0, 0, 0 + lines = infile.readlines() + for line in lines: + line = line.upper().strip() + if len(line) == 0: + continue + if line[:6] == 'DOUBLE': + line = line.split()[1] + length = len(line) + print("## Found duplex of %i base pairs" % length, file=sys.stdout) + nnucl += 2*length + nstrands += 2 + nbonds+= 2*length + + else: + line = line.split()[0] + length = len(line) + print("## Found single strand of %i bases" % length, file=sys.stdout) + nnucl += length + nstrands += 1 + if topo == 'ring': + nbonds =+ length + else: + nbonds += length+1 + # rewind the sequence input file + infile.seek(0) + + print("## nstrands, nnucl = ", nstrands, nnucl, file=sys.stdout) + + # generate the data file in LAMMPS format + try: + out = open ("data.oxdna", "w") + except: + print("Could not open data file for writing. Aborting.", file=sys.stderr) + sys.exit(2) + + lines = infile.readlines() + nlines = len(lines) + i = 1 + myns = 0 + noffset = 1 + + for line in lines: + line = line.upper().strip() + + # skip empty lines + if len(line) == 0: + i += 1 + continue + + # block for duplexes: last argument of the generate function + # is set to 'True' + if line[:6] == 'DOUBLE': + line = line.split()[1] + length = len(line) + seq = [(base_to_number[x]) for x in line] + seq = np.array(seq,dtype=int) + n_a, n_c, n_g, n_t = 0, 0, 0, 0 + for s in range(seq.size): + if seq[s] == 1: + n_a += 1 + elif seq[s] == 2: + n_c += 1 + elif seq[s] ==3: + n_g += 1 + elif seq[s] == 4: + n_t += 1 + smallest_n_bases = n_c + if n_a < n_c: + smallest_n_bases = n_a + if smallest_n_bases > n_t: + smallest_n_bases = n_t + if smallest_n_bases > n_g: + smallest_n_bases = n_g + + if smallest_n_bases < N_BASE_TYPES: + print('## Not enough occurrences of base types in the sequence for ' + str(N_BASE_TYPES)) + print('## unique base types, switching to ' + str(smallest_n_bases) + ' unique types') + else: + smallest_n_bases = N_BASE_TYPES + + a, c, g, t = -3, -2, -1, 0 + for s in range(seq.size): + if seq[s] == 1: + if a < (smallest_n_bases*4-3): + a += 4 + else: + a = 1 + seq[s] = a + + elif seq[s] == 2: + if c < (smallest_n_bases*4-2): + c += 4 + else: + c = 2 + seq[s] = c + + elif seq[s] == 3: + if g < (smallest_n_bases*4-1): + g += 4 + else: + g = 3 + seq[s] = g + elif seq[s] == 4: + if t < (smallest_n_bases*4): + t += 4 + else: + t = 4 + seq[s] = t + + + + myns += 1 + + for b in range(length): + basetype.append(seq[b]) + strandnum.append(myns) + + for b in range(length-1): + bondpair = [noffset + b, noffset + b + 1] + bonds.append(bondpair) + + + noffset += length + + # create the sequence of the second strand as made of + # complementary bases + #seq2 = [5-s for s in seq] + seq2 = seq + for s in range(seq2.size): + if seq2[s]%4 == 1: + seq2[s] += 3 + elif seq2[s]%4 == 2: + seq2[s] += 1 + elif seq2[s]%4 == 3: + seq2[s] -= 1 + elif seq2[s]%4 == 0: + seq2[s] -= 3 + + #seq2.reverse() + + myns += 1 + + for b in range(length): + basetype.append(seq2[b]) + strandnum.append(myns) + + for b in range(length-1): + bondpair = [noffset + b, noffset + b + 1] + bonds.append(bondpair) + + + #create wall bead types + bead_type = 4*smallest_n_bases + 1 + for i in range(N_BEADS**2): + + basetype.append(bead_type) + basetype.append(bead_type) + strandnum.append(bead_type) + strandnum.append(bead_type) + #bonds.append([length, noffset + length]) + #bonds.append([length+1, noffset + length]) + + noffset += length + + print("## Created duplex of %i bases" % (2*length), file=sys.stdout) + + # generate random position of the first nucleotide + com = box_offset + np.random.random_sample(3) * box + # comment out to randomize + com = [0,0,0] + + # generate the random direction of the helix + axis = np.random.random_sample(3) + # comment out to randomize + axis = [0,0,1] + axis /= np.sqrt(np.dot(axis, axis)) + + # use the generate function defined above to create + # the position and orientation vector of the strand + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + else: + newpositions, newa1s, newa3s = generate_strand(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + + # generate a new position for the strand until it does not overlap + # with anything already present + start = timer() + while not add_strands(newpositions, newa1s, newa3s): + com = box_offset + np.random.random_sample(3) * box + axis = np.random.random_sample(3) + axis /= np.sqrt(np.dot(axis, axis)) + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + else: + newpositions, newa1s, newa3s = generate_strand(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + print("## Trying %i" % i, file=sys.stdout) + end = timer() + print("## Added duplex of %i bases (line %i/%i) in %.2fs, now at %i/%i" % \ + (2*length, i, nlines, end-start, len(positions), nnucl), file=sys.stdout) + + # block for single strands: last argument of the generate function + # is set to 'False' + else: + length = len(line) + seq = [(base_to_number[x]) for x in line] + + myns += 1 + for b in range(length): + basetype.append(seq[b]) + strandnum.append(myns) + + for b in range(length-1): + bondpair = [noffset + b, noffset + b + 1] + bonds.append(bondpair) + if topo == 'ring': + bondpair = [noffset, noffset + length-1] + bonds.append(bondpair) + noffset += length + + + # generate random position of the first nucleotide + com = box_offset + np.random.random_sample(3) * box + # comment out to randomize + com = [-30,0,0] + + # generate the random direction of the helix + axis = np.random.random_sample(3) + # comment out to randomize + axis = [0,0,1] + axis /= np.sqrt(np.dot(axis, axis)) + + print("## Created single strand of %i bases" % length, file=sys.stdout) + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + else: + newpositions, newa1s, newa3s = generate_strand(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + start = timer() + while not add_strands(newpositions, newa1s, newa3s): + com = box_offset + np.random.random_sample(3) * box + axis = np.random.random_sample(3) + axis /= np.sqrt(np.dot(axis, axis)) + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + + else: + newpositions, newa1s, newa3s = generate_strand(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + print("## Trying %i" % (i), file=sys.stdout) + end = timer() + print("## Added single strand of %i bases (line %i/%i) in %.2fs, now at %i/%i" % \ + (length, i, nlines, end-start,len(positions), nnucl), file=sys.stdout) + + i += 1 + + # sanity check + #if not len(positions) == nnucl: + # print(len(positions), nnucl) + # raise AssertionError + nnucl = nnucl + (N_BEADS**2) + nbonds -= 4 + + out.write('# LAMMPS data file\n') + out.write('%d atoms\n' % nnucl) + out.write('%d ellipsoids\n' % nnucl) + out.write('%d bonds\n' % nbonds) + out.write('\n') + out.write('%d atom types\n' %bead_type ) + out.write('1 bond types\n') + out.write('\n') + out.write('# System size\n') + out.write('%f %f xlo xhi\n' % (box_offset,box_offset+box_length)) + out.write('%f %f ylo yhi\n' % (box_offset,box_offset+box_length)) + out.write('%f %f zlo zhi\n' % (0,box_length)) + + #out.write('\n') + #out.write('Masses\n') + #out.write('\n') + #out.write('1 3.1575\n') + #out.write('2 3.1575\n') + #out.write('3 3.1575\n') + #out.write('4 3.1575\n') + #out.write('5 3.1575\n') + + # for each nucleotide print a line under the headers + # Atoms, Velocities, Ellipsoids and Bonds + out.write('\n') + out.write(\ + '# Atom-ID, type, position, molecule-ID, ellipsoid flag, density\n') + out.write('Atoms\n') + out.write('\n') + + for i in range(nnucl): + out.write('%d %d %22.15le %22.15le %22.15le %d 1 1\n' \ + % (i+1, basetype[i], \ + positions[i][0], positions[i][1], positions[i][2], \ + strandnum[i])) + + out.write('\n') + out.write('# Atom-ID, translational, rotational velocity\n') + out.write('Velocities\n') + out.write('\n') + + for i in range(nnucl): + out.write("%d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le\n" \ + % (i+1,0.0,0.0,0.0,0.0,0.0,0.0)) + + out.write('\n') + out.write('# Atom-ID, shape, quaternion\n') + out.write('Ellipsoids\n') + out.write('\n') + + for i in range(nnucl): + out.write(\ + "%d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le\n" \ + % (i+1,1.1739845031423408,1.1739845031423408,1.1739845031423408, \ + quaternions[i][0],quaternions[i][1], quaternions[i][2],quaternions[i][3])) + + out.write('\n') + out.write('# Bond topology\n') + out.write('Bonds\n') + out.write('\n') + + for i in range(nbonds): + if i < nbonds-2: + out.write("%d %d %d %d\n" % (i+1,1,bonds[i][0],bonds[i][1])) + #else: + + #out.write("%d %d %d %d\n" % (i+1,2,bonds[i][0],bonds[i][1])) + + out.close() + + print("## Wrote data to 'data.oxdna'", file=sys.stdout) + print("## DONE", file=sys.stdout) + +# call the above main() function, which executes the program +read_strands (infile) + +end_time=timer() +runtime = end_time-start_time +hours = runtime/3600 +minutes = (runtime-np.rint(hours)*3600)/60 +seconds = (runtime-np.rint(hours)*3600-np.rint(minutes)*60)%60 +print("## Total runtime %ih:%im:%.2fs" % (hours,minutes,seconds), file=sys.stdout) diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.4type b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.4type new file mode 100644 index 0000000000..f88547c423 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.4type @@ -0,0 +1,87 @@ +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 4 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} + variable basemod equal ${base}%4 + if "${basemod} == 1" then & + "variable comp equal ${base}+3" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then & + "variable comp equal ${base}+1" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.8type b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.8type new file mode 100644 index 0000000000..c3bf6ee207 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.8type @@ -0,0 +1,87 @@ +variable number equal 8 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 8 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} + variable basemod equal ${base}%4 + if "${basemod} == 1" then & + "variable comp equal ${base}+3" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then & + "variable comp equal ${base}+1" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.1 new file mode 100644 index 0000000000..f454f2d2bf --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.1 @@ -0,0 +1,1234 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 4 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + 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 = 0.009 seconds + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # 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 * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, 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 48.03269686950012 (../comm.cpp:739) +0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 +Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 299.91159 -228.12763 5.3145589 -200.46358 0.037365999 39304000 +1000 ekin = 22.8379863364631 | erot = 20.8727077214658 | epot = -223.40247948455 | etot = -179.691785426621 +2000 ekin = 22.7811305214841 | erot = 22.642319354707 | epot = -224.256117760205 | etot = -178.832667884014 +3000 ekin = 23.3007102476489 | erot = 24.7866780853993 | epot = -225.012681837824 | etot = -176.925293504776 +4000 ekin = 22.7903421051578 | erot = 24.569247173836 | epot = -225.53962239349 | etot = -178.180033114497 +5000 ekin = 22.19925646023 | erot = 25.6289473462429 | epot = -225.721034396187 | etot = -177.892830589714 +6000 ekin = 22.3860723428343 | erot = 25.7078570981677 | epot = -225.520727206183 | etot = -177.426797765181 +7000 ekin = 22.6093903901514 | erot = 24.8279594754098 | epot = -225.139767140542 | etot = -177.702417274981 +8000 ekin = 22.3366506221221 | erot = 25.3490822995746 | epot = -224.659830672346 | etot = -176.97409775065 +9000 ekin = 22.1017491922176 | erot = 23.8561173282126 | epot = -224.102470196007 | etot = -178.144603675577 +10000 ekin = 21.3469487217786 | erot = 23.034985278251 | epot = -223.591750396367 | etot = -179.209816396337 +11000 ekin = 20.5717104541852 | erot = 24.8615565294047 | epot = -223.484019303241 | etot = -178.050752319652 +12000 ekin = 20.411935484151 | erot = 25.1271441409211 | epot = -223.751373801975 | etot = -178.212294176903 +13000 ekin = 20.2798810279148 | erot = 24.281806390477 | epot = -224.390777503839 | etot = -179.829090085447 +14000 ekin = 19.6242363441233 | erot = 26.8542751690783 | epot = -225.215820819941 | etot = -178.73730930674 +15000 ekin = 20.0818097074935 | erot = 29.2937195480841 | epot = -226.167773981604 | etot = -176.792244726026 +16000 ekin = 19.6823418822516 | erot = 30.3811175824271 | epot = -227.408076260742 | etot = -177.344616796063 +17000 ekin = 19.5450698280734 | erot = 32.5391774659612 | epot = -228.808347823448 | etot = -176.724100529413 +18000 ekin = 20.0756319264279 | erot = 33.5672084608192 | epot = -230.110512386278 | etot = -176.467671999031 +19000 ekin = 19.6603874622079 | erot = 32.528542938808 | epot = -231.207417420873 | etot = -179.018487019857 +20000 ekin = 19.5984395633796 | erot = 31.3606067961676 | epot = -232.171981685224 | etot = -181.212935325677 +21000 ekin = 19.8375798064082 | erot = 31.8939937172914 | epot = -232.880097232772 | etot = -181.148523709072 +22000 ekin = 19.9286085655832 | erot = 30.5391742384594 | epot = -233.322303895413 | etot = -182.85452109137 +23000 ekin = 20.1661434732298 | erot = 30.6973170954371 | epot = -233.687536932121 | etot = -182.824076363455 +24000 ekin = 20.5065436368894 | erot = 30.0297091428477 | epot = -233.956998583432 | etot = -183.420745803695 +25000 ekin = 20.529858609709 | erot = 27.1945410830961 | epot = -233.994416252181 | etot = -186.270016559376 +26000 ekin = 20.699035687076 | erot = 29.09174515188 | epot = -233.720969470337 | etot = -183.930188631381 +27000 ekin = 20.7350777764672 | erot = 28.5961324745054 | epot = -233.307821216305 | etot = -183.976610965332 +28000 ekin = 21.1532240716935 | erot = 27.7486079543453 | epot = -232.966688262262 | etot = -184.064856236223 +29000 ekin = 21.3118506902676 | erot = 25.736471201621 | epot = -232.759622611367 | etot = -185.711300719478 +30000 ekin = 20.9513131899827 | erot = 26.876741160358 | epot = -232.673474007172 | etot = -184.845419656831 +31000 ekin = 21.3216486612277 | erot = 26.2777465254033 | epot = -232.609223688159 | etot = -185.009828501528 +32000 ekin = 22.0969166841928 | erot = 24.7959897585166 | epot = -232.612526553891 | etot = -185.719620111181 +33000 ekin = 22.875370966078 | erot = 24.1467590540463 | epot = -232.688992091586 | etot = -185.666862071462 +34000 ekin = 23.5405053823873 | erot = 22.7415684492007 | epot = -232.615611352503 | etot = -186.333537520915 +35000 ekin = 23.7257555349787 | erot = 26.8191624133874 | epot = -232.23498680623 | etot = -181.690068857864 +36000 ekin = 23.2515945340346 | erot = 23.8280794869285 | epot = -231.753024246269 | etot = -184.673350225306 +37000 ekin = 23.8513426401361 | erot = 25.6368246142449 | epot = -231.060980894716 | etot = -181.572813640335 +38000 ekin = 23.8781935722645 | erot = 22.7747736894791 | epot = -230.152104757751 | etot = -183.499137496008 +39000 ekin = 23.3884393320053 | erot = 22.6925700673075 | epot = -229.140534316443 | etot = -183.05952491713 +40000 ekin = 22.7413687353909 | erot = 21.4736378452411 | epot = -228.265631373339 | etot = -184.050624792707 +41000 ekin = 23.2348935054145 | erot = 21.0108525021673 | epot = -227.75573531584 | etot = -183.509989308258 +42000 ekin = 23.3940171890425 | erot = 22.1904243568237 | epot = -227.643506146239 | etot = -182.059064600373 +43000 ekin = 23.2681022018539 | erot = 21.7837756583263 | epot = -227.855518729869 | etot = -182.803640869689 +44000 ekin = 23.5393535337972 | erot = 20.7730908198455 | epot = -228.246566278463 | etot = -183.93412192482 +45000 ekin = 24.1405649747358 | erot = 20.1728652780817 | epot = -228.807425059799 | etot = -184.493994806982 +46000 ekin = 24.585245817982 | erot = 21.0236670642408 | epot = -229.213686304167 | etot = -183.604773421944 +47000 ekin = 24.1560413910622 | erot = 19.6811193727542 | epot = -229.413234324251 | etot = -185.576073560435 +48000 ekin = 23.5246878727431 | erot = 19.721180663017 | epot = -229.434759182691 | etot = -186.188890646931 +49000 ekin = 23.1670415745661 | erot = 22.5501021659482 | epot = -229.177266193688 | etot = -183.460122453174 +50000 ekin = 22.8223612259816 | erot = 22.567605149626 | epot = -228.600859944765 | etot = -183.210893569157 +51000 ekin = 22.9120987888545 | erot = 21.0527888961203 | epot = -227.77037262561 | etot = -183.805484940635 +52000 ekin = 22.187626079843 | erot = 20.5194847365121 | epot = -226.835169897986 | etot = -184.128059081631 +53000 ekin = 21.3650052806676 | erot = 20.2770735131344 | epot = -225.807155710179 | etot = -184.165076916377 +54000 ekin = 20.4303417025859 | erot = 17.9973021512008 | epot = -224.896097666587 | etot = -186.468453812801 +55000 ekin = 19.714913763396 | erot = 18.5590407326034 | epot = -224.06259658443 | etot = -185.788642088431 +56000 ekin = 19.685159503242 | erot = 20.0732971833202 | epot = -223.279023832763 | etot = -183.520567146201 +57000 ekin = 19.060196259904 | erot = 18.256095629202 | epot = -222.84333391372 | etot = -185.527042024614 +58000 ekin = 18.5841091049986 | erot = 19.1515036320309 | epot = -222.696024269362 | etot = -184.960411532333 +59000 ekin = 18.0414625414599 | erot = 18.2275847003703 | epot = -222.821981249891 | etot = -186.55293400806 +60000 ekin = 18.2103913071538 | erot = 18.4755642418172 | epot = -223.234305836724 | etot = -186.548350287753 +61000 ekin = 17.9869947125514 | erot = 22.4458503852164 | epot = -223.797760245785 | etot = -183.364915148017 +62000 ekin = 18.1431070502485 | erot = 21.7652022985207 | epot = -224.318306232552 | etot = -184.409996883783 +63000 ekin = 17.973357520257 | erot = 21.6688824771829 | epot = -224.735623623494 | etot = -185.093383626054 +64000 ekin = 17.8102495654737 | erot = 21.8723940899094 | epot = -225.323991291355 | etot = -185.641347635972 +65000 ekin = 18.0338529130483 | erot = 22.1181740951059 | epot = -225.877150411024 | etot = -185.72512340287 +66000 ekin = 18.1822893834801 | erot = 21.7465005263719 | epot = -226.185684363613 | etot = -186.256894453761 +67000 ekin = 18.5240194292997 | erot = 23.3964917870366 | epot = -226.365163861592 | etot = -184.444652645256 +68000 ekin = 18.5155376828975 | erot = 20.9719183620335 | epot = -226.451473665725 | etot = -186.964017620794 +69000 ekin = 18.6323014683072 | erot = 20.588171070637 | epot = -226.648083130375 | etot = -187.427610591431 +70000 ekin = 19.5343933745558 | erot = 17.5472322005953 | epot = -226.977679956235 | etot = -189.896054381084 +71000 ekin = 20.2276605685904 | erot = 16.3663260398183 | epot = -227.393323574632 | etot = -190.799336966224 +72000 ekin = 20.3130284812279 | erot = 16.4497414610662 | epot = -228.013381961156 | etot = -191.250612018862 +73000 ekin = 21.0477998518383 | erot = 15.4406791831341 | epot = -228.675590564562 | etot = -192.187111529589 +74000 ekin = 21.7371512650598 | erot = 17.5352725761175 | epot = -229.494527276336 | etot = -190.222103435159 +75000 ekin = 22.6680122759915 | erot = 18.5419401178599 | epot = -230.463408123768 | etot = -189.253455729917 +76000 ekin = 23.0346115082234 | erot = 19.8636379382539 | epot = -231.254905942531 | etot = -188.356656496053 +77000 ekin = 23.2797429827865 | erot = 19.7434715156692 | epot = -231.721208677509 | etot = -188.697994179053 +78000 ekin = 23.4106393811464 | erot = 19.4211385461251 | epot = -231.892259154973 | etot = -189.060481227701 +79000 ekin = 23.4632537757978 | erot = 18.8653049537082 | epot = -231.690998177985 | etot = -189.362439448479 +80000 ekin = 23.3884971334889 | erot = 18.1174271773692 | epot = -231.118174876358 | etot = -189.6122505655 +81000 ekin = 23.5022754315906 | erot = 17.1755695884554 | epot = -230.398467043008 | etot = -189.720622022962 +82000 ekin = 23.0472842217945 | erot = 17.2373445724549 | epot = -229.638468243904 | etot = -189.353839449655 +83000 ekin = 21.5042588722365 | erot = 16.786367445308 | epot = -228.921540236372 | etot = -190.630913918827 +84000 ekin = 22.1329940094216 | erot = 16.2632055631471 | epot = -228.335250260719 | etot = -189.93905068815 +85000 ekin = 20.9154057430379 | erot = 16.6557644544218 | epot = -227.803085954943 | etot = -190.231915757484 +86000 ekin = 20.6981517687592 | erot = 18.6120855140407 | epot = -227.283699712715 | etot = -187.973462429915 +87000 ekin = 20.7059776963377 | erot = 18.1357410469598 | epot = -226.805480829165 | etot = -187.963762085867 +88000 ekin = 20.5112535017457 | erot = 17.8809983821762 | epot = -226.459696318129 | etot = -188.067444434207 +89000 ekin = 20.6525596514182 | erot = 20.4133880492623 | epot = -226.205468820861 | etot = -185.139521120181 +90000 ekin = 20.695293192409 | erot = 20.3370512782838 | epot = -225.953852764959 | etot = -184.921508294267 +91000 ekin = 19.7682690703159 | erot = 23.8787808356902 | epot = -225.655385288229 | etot = -182.008335382223 +92000 ekin = 19.6828792607911 | erot = 22.5766537107148 | epot = -225.535582585193 | etot = -183.276049613687 +93000 ekin = 19.3048520995758 | erot = 20.6317228268703 | epot = -225.547774602348 | etot = -185.611199675902 +94000 ekin = 19.028411935034 | erot = 20.0568093447086 | epot = -225.530355910562 | etot = -186.445134630819 +95000 ekin = 18.5452655948058 | erot = 22.9286015621929 | epot = -225.523849045322 | etot = -184.049981888323 +96000 ekin = 18.3728256439782 | erot = 25.039495486179 | epot = -225.537862748503 | etot = -182.125541618346 +97000 ekin = 17.9426894203414 | erot = 28.5848563795549 | epot = -225.638824537989 | etot = -179.111278738092 +98000 ekin = 17.5850264746273 | erot = 26.5739649306284 | epot = -225.648647927869 | etot = -181.489656522613 +99000 ekin = 17.3808762582936 | erot = 24.7289180187015 | epot = -225.594130307751 | etot = -183.484336030756 +100000 ekin = 17.3273680270292 | erot = 22.7273796979409 | epot = -225.299321148282 | etot = -185.244573423312 +101000 ekin = 17.0042319903592 | erot = 20.8052793029198 | epot = -225.102935121042 | etot = -187.293423827763 +102000 ekin = 17.05502613973 | erot = 21.316603586839 | epot = -224.890904735916 | etot = -186.519275009347 +103000 ekin = 17.2263904973081 | erot = 20.3710964353458 | epot = -224.753273552475 | etot = -187.155786619821 +104000 ekin = 16.7943747317823 | erot = 21.7185799033818 | epot = -224.555386740442 | etot = -186.042432105278 +105000 ekin = 16.6865175024786 | erot = 20.0200455556502 | epot = -224.47221260965 | etot = -187.765649551522 +106000 ekin = 16.5925867843767 | erot = 21.7048075291456 | epot = -224.380087441128 | etot = -186.082693127606 +107000 ekin = 17.2054452998434 | erot = 22.6546685111546 | epot = -224.481631442089 | etot = -184.621517631091 +108000 ekin = 16.9267033337673 | erot = 23.5631418034102 | epot = -224.898081411902 | etot = -184.408236274724 +109000 ekin = 17.3821452346864 | erot = 25.9049365088352 | epot = -225.621226955643 | etot = -182.334145212121 +110000 ekin = 17.5124448065073 | erot = 27.8801611895846 | epot = -226.410419972689 | etot = -181.017813976598 +111000 ekin = 18.5487245393564 | erot = 25.6736058140268 | epot = -227.167416210036 | etot = -182.945085856652 +112000 ekin = 19.8365999588111 | erot = 24.2751230291775 | epot = -227.944028021488 | etot = -183.832305033499 +113000 ekin = 20.1722859000849 | erot = 25.3603047130775 | epot = -228.958826647654 | etot = -183.426236034491 +114000 ekin = 20.2870180696113 | erot = 25.6800990417157 | epot = -230.17458939254 | etot = -184.207472281213 +115000 ekin = 21.3318566501428 | erot = 27.1697329853562 | epot = -231.444909631325 | etot = -182.943319995826 +116000 ekin = 22.4210844135644 | erot = 26.004420936002 | epot = -232.710476417833 | etot = -184.284971068267 +117000 ekin = 24.3405871824212 | erot = 25.2077444956265 | epot = -233.933190998453 | etot = -184.384859320406 +118000 ekin = 25.0884094969948 | erot = 26.5527557651617 | epot = -235.048390081924 | etot = -183.407224819767 +119000 ekin = 25.4315051787003 | erot = 26.1546643641889 | epot = -235.858317413788 | etot = -184.272147870899 +120000 ekin = 24.9629495355357 | erot = 25.2895225128999 | epot = -236.253529746916 | etot = -186.00105769848 +121000 ekin = 26.094755391151 | erot = 26.5212744850534 | epot = -236.079647472315 | etot = -183.46361759611 +122000 ekin = 26.1701918491875 | erot = 24.3510759857483 | epot = -235.493876868904 | etot = -184.972609033969 +123000 ekin = 26.4005875446556 | erot = 20.1865632708939 | epot = -234.709375372604 | etot = -188.122224557054 +124000 ekin = 26.3381579249386 | erot = 19.6639335950121 | epot = -233.989222703183 | etot = -187.987131183233 +125000 ekin = 25.4027453417305 | erot = 19.6503648681598 | epot = -233.10224654375 | etot = -188.04913633386 +126000 ekin = 25.3255704653777 | erot = 20.0698371771056 | epot = -232.162556032928 | etot = -186.767148390445 +127000 ekin = 25.0742564529078 | erot = 19.3577482138169 | epot = -231.22010681212 | etot = -186.788102145396 +128000 ekin = 24.1452145463861 | erot = 20.722592883018 | epot = -230.30707206278 | etot = -185.439264633376 +129000 ekin = 24.1836343798902 | erot = 21.1668068192837 | epot = -229.557734556381 | etot = -184.207293357207 +130000 ekin = 23.6272916857115 | erot = 21.0608635320181 | epot = -228.86842777514 | etot = -184.180272557411 +131000 ekin = 23.7733250641655 | erot = 21.7026182128681 | epot = -228.196470483987 | etot = -182.720527206954 +132000 ekin = 22.235523086447 | erot = 22.2423990709498 | epot = -227.377132642704 | etot = -182.899210485307 +133000 ekin = 21.7697258915644 | erot = 21.0688536119307 | epot = -226.678873870809 | etot = -183.840294367314 +134000 ekin = 22.0334013998118 | erot = 23.6876876537064 | epot = -226.110477401204 | etot = -180.389388347686 +135000 ekin = 21.2888725174031 | erot = 23.8731522967533 | epot = -225.586596896472 | etot = -180.424572082316 +136000 ekin = 21.1112833844234 | erot = 23.1441906006998 | epot = -225.02986093909 | etot = -180.774386953966 +137000 ekin = 20.3417544623754 | erot = 19.8373378818128 | epot = -224.306720617089 | etot = -184.127628272901 +138000 ekin = 20.6378655675457 | erot = 20.7041461431297 | epot = -223.935090515208 | etot = -182.593078804533 +139000 ekin = 20.6358768684418 | erot = 19.6349119675149 | epot = -223.695388728766 | etot = -183.42459989281 +140000 ekin = 21.2970180334091 | erot = 20.9859430093584 | epot = -223.44632370732 | etot = -181.163362664552 +141000 ekin = 20.7458666897953 | erot = 22.008168038219 | epot = -223.471675354103 | etot = -180.717640626089 +142000 ekin = 21.6581543402664 | erot = 22.1925330545729 | epot = -223.759999018087 | etot = -179.909311623248 +143000 ekin = 22.137676382598 | erot = 19.8438720355801 | epot = -223.992076444275 | etot = -182.010528026097 +144000 ekin = 21.4512214487569 | erot = 21.2911862274696 | epot = -224.211315350262 | etot = -181.468907674035 +145000 ekin = 21.1677590228455 | erot = 20.1765379829327 | epot = -224.433855912986 | etot = -183.089558907207 +146000 ekin = 21.2954143160548 | erot = 22.315786511802 | epot = -224.708745433142 | etot = -181.097544605285 +147000 ekin = 20.9304440285978 | erot = 24.2948847043021 | epot = -224.826442145057 | etot = -179.601113412157 +148000 ekin = 20.9920002123677 | erot = 25.1867007165295 | epot = -225.027893064869 | etot = -178.849192135972 +149000 ekin = 20.4937916688861 | erot = 25.3412194127539 | epot = -225.235228138764 | etot = -179.400217057124 +150000 ekin = 20.240788496008 | erot = 24.5936585831824 | epot = -225.22294490262 | etot = -180.38849782343 +151000 ekin = 20.1765587397768 | erot = 23.3198992588029 | epot = -224.965480891794 | etot = -181.469022893215 +152000 ekin = 19.9049224846628 | erot = 22.8007918896868 | epot = -224.714024114794 | etot = -182.008309740445 +153000 ekin = 20.2049676657018 | erot = 22.194787629535 | epot = -224.584122527196 | etot = -182.184367231959 +154000 ekin = 20.2787333086907 | erot = 23.5668471416538 | epot = -224.632505362968 | etot = -180.786924912624 +155000 ekin = 20.54327508537 | erot = 21.0208344632846 | epot = -225.11524693997 | etot = -183.551137391316 +156000 ekin = 21.1891534249123 | erot = 21.9641402966851 | epot = -225.922181500193 | etot = -182.768887778596 +157000 ekin = 21.9241933405022 | erot = 22.2820243127273 | epot = -226.791928428935 | etot = -182.585710775706 +158000 ekin = 22.1128564636274 | erot = 21.6071323400673 | epot = -227.681294121914 | etot = -183.961305318219 +159000 ekin = 21.9706527338173 | erot = 23.0889220586676 | epot = -228.293622590392 | etot = -183.234047797907 +160000 ekin = 22.1766068917265 | erot = 24.537009024834 | epot = -228.724261272436 | etot = -182.010645355876 +161000 ekin = 22.2585263955668 | erot = 26.3988206054411 | epot = -229.153198320277 | etot = -180.495851319269 +162000 ekin = 23.9956799056614 | erot = 29.0208643540612 | epot = -229.511788677983 | etot = -176.49524441826 +163000 ekin = 24.0427671853836 | erot = 28.5149092203014 | epot = -229.882700364651 | etot = -177.325023958966 +164000 ekin = 24.6404986309622 | erot = 29.8954353563838 | epot = -230.05653220386 | etot = -175.520598216514 +165000 ekin = 25.37837451169 | erot = 29.3458474374449 | epot = -230.021956695543 | etot = -175.297734746409 +166000 ekin = 24.5018301159861 | erot = 27.0572013521953 | epot = -229.807404132493 | etot = -178.248372664311 +167000 ekin = 24.3635902860623 | erot = 25.1004090825066 | epot = -229.418996399617 | etot = -179.954997031048 +168000 ekin = 24.0782799291434 | erot = 23.6106192667051 | epot = -228.790493183835 | etot = -181.101593987986 +169000 ekin = 23.5408370855421 | erot = 21.779214731184 | epot = -228.096753694582 | etot = -182.776701877856 +170000 ekin = 23.3042056991829 | erot = 22.5887621937051 | epot = -227.644704595797 | etot = -181.751736702909 +171000 ekin = 23.1139069856327 | erot = 25.56161061645 | epot = -227.386750672406 | etot = -178.711233070323 +172000 ekin = 22.4125455911307 | erot = 23.9879390948077 | epot = -227.478440821498 | etot = -181.07795613556 +173000 ekin = 21.1650772689554 | erot = 24.037053824746 | epot = -228.027795739756 | etot = -182.825664646054 +174000 ekin = 21.5377174768009 | erot = 25.6623168386594 | epot = -228.810113267544 | etot = -181.610078952084 +175000 ekin = 21.2673885173618 | erot = 25.3358091366212 | epot = -229.601669873776 | etot = -182.998472219792 +176000 ekin = 22.0549078764628 | erot = 25.1987886573552 | epot = -230.199173516198 | etot = -182.94547698238 +177000 ekin = 22.1952451140842 | erot = 26.2074019384157 | epot = -230.449490408395 | etot = -182.046843355895 +178000 ekin = 22.6474601747908 | erot = 23.8569097796671 | epot = -230.486903876126 | etot = -183.982533921668 +179000 ekin = 22.5332951614051 | erot = 24.1586648743825 | epot = -230.249582873377 | etot = -183.55762283759 +180000 ekin = 22.9130954884035 | erot = 22.1104613694639 | epot = -229.757677624187 | etot = -184.73412076632 +181000 ekin = 22.5830672584554 | erot = 20.450357914035 | epot = -229.205005015184 | etot = -186.171579842693 +182000 ekin = 21.7744390453032 | erot = 20.3565453634741 | epot = -228.578765211469 | etot = -186.447780802691 +183000 ekin = 21.3156414739578 | erot = 21.1055168403748 | epot = -227.936610643158 | etot = -185.515452328825 +184000 ekin = 21.4060237522632 | erot = 20.8540585363569 | epot = -227.278789217958 | etot = -185.018706929338 +185000 ekin = 21.4522029742182 | erot = 19.9268287024307 | epot = -226.747540479433 | etot = -185.368508802785 +186000 ekin = 21.1983246906017 | erot = 21.4683722301386 | epot = -226.354347511139 | etot = -183.687650590399 +187000 ekin = 19.690535005356 | erot = 21.6640179195446 | epot = -225.994223499083 | etot = -184.639670574183 +188000 ekin = 19.3802922890703 | erot = 20.3716521999867 | epot = -225.572007065283 | etot = -185.820062576226 +189000 ekin = 18.4695751736414 | erot = 20.9528614806743 | epot = -225.247637250638 | etot = -185.825200596322 +190000 ekin = 17.4681116945173 | erot = 22.2496740454142 | epot = -224.805249640785 | etot = -185.087463900853 +191000 ekin = 16.6191337946719 | erot = 21.4193312202814 | epot = -224.294610310801 | etot = -186.256145295848 +192000 ekin = 16.0143800470349 | erot = 23.3693680596585 | epot = -223.718710211147 | etot = -184.334962104454 +193000 ekin = 15.7997901257216 | erot = 22.8225508042988 | epot = -223.089938646114 | etot = -184.467597716093 +194000 ekin = 15.2217453118598 | erot = 22.7325306996813 | epot = -222.625275149846 | etot = -184.670999138305 +195000 ekin = 15.1719099531695 | erot = 22.4876618724485 | epot = -222.099560622719 | etot = -184.439988797101 +196000 ekin = 15.3343672188822 | erot = 20.7775889118734 | epot = -221.597631501452 | etot = -185.485675370697 +197000 ekin = 14.766048091889 | erot = 19.7842334059676 | epot = -221.252213948545 | etot = -186.701932450688 +198000 ekin = 14.7770693853773 | erot = 20.3688380244553 | epot = -220.957884756875 | etot = -185.811977347042 +199000 ekin = 14.6937058517326 | erot = 22.6205548299113 | epot = -220.829895321234 | etot = -183.51563463959 +200000 ekin = 15.8653653492245 | erot = 20.8741496651364 | epot = -220.921168840223 | etot = -184.181653825862 +201000 ekin = 16.8728289108128 | erot = 23.0954953178473 | epot = -221.24134564708 | etot = -181.27302141842 +202000 ekin = 17.1574797353138 | erot = 22.285557506037 | epot = -221.513124761678 | etot = -182.070087520327 +203000 ekin = 18.4748883214853 | erot = 21.1472224923989 | epot = -221.731230109427 | etot = -182.109119295543 +204000 ekin = 19.2325496005105 | erot = 20.9923779560698 | epot = -221.821935938326 | etot = -181.597008381746 +205000 ekin = 18.4255902998036 | erot = 21.6289651382083 | epot = -222.10565061528 | etot = -182.051095177268 +206000 ekin = 18.5468871013068 | erot = 22.2892911055978 | epot = -222.480026344849 | etot = -181.643848137944 +207000 ekin = 18.9799810220236 | erot = 25.3769178031176 | epot = -222.656627081049 | etot = -178.299728255907 +208000 ekin = 18.985044800951 | erot = 26.4647809474189 | epot = -222.71751731042 | etot = -177.26769156205 +209000 ekin = 19.7564462509297 | erot = 23.7060464556116 | epot = -222.835034583459 | etot = -179.372541876917 +210000 ekin = 18.930059047627 | erot = 21.9791265973624 | epot = -222.75013900049 | etot = -181.840953355501 +211000 ekin = 19.3637206258675 | erot = 20.2144155977342 | epot = -222.884011041863 | etot = -183.305874818262 +212000 ekin = 18.6127906086045 | erot = 18.7836957734051 | epot = -223.131977986675 | etot = -185.735491604666 +213000 ekin = 18.6207275953171 | erot = 18.079576040676 | epot = -223.568944156785 | etot = -186.868640520792 +214000 ekin = 18.0525593583566 | erot = 20.9785428305194 | epot = -224.281741393784 | etot = -185.250639204908 +215000 ekin = 18.4181697813342 | erot = 21.5844731751551 | epot = -225.36589716156 | etot = -185.363254205071 +216000 ekin = 18.1283838147148 | erot = 26.0258037718262 | epot = -226.609028691632 | etot = -182.454841105091 +217000 ekin = 18.5976564529797 | erot = 25.2672310084213 | epot = -227.604708371557 | etot = -183.739820910156 +218000 ekin = 18.6146376310641 | erot = 23.8235521999893 | epot = -228.575434081834 | etot = -186.13724425078 +219000 ekin = 19.3665245563789 | erot = 24.0423091654174 | epot = -229.487172233029 | etot = -186.078338511233 +220000 ekin = 19.0674806968353 | erot = 24.8437141420456 | epot = -230.380897501689 | etot = -186.469702662808 +221000 ekin = 18.7605746437215 | erot = 26.6882095060636 | epot = -231.213347501054 | etot = -185.764563351269 +222000 ekin = 18.2601086357985 | erot = 26.2872383665376 | epot = -231.899871459307 | etot = -187.352524456971 +223000 ekin = 18.450698620632 | erot = 26.0465542803085 | epot = -232.337267696155 | etot = -187.840014795214 +224000 ekin = 18.9891330599031 | erot = 27.8638375428931 | epot = -232.528415379388 | etot = -185.675444776592 +225000 ekin = 19.4927747283068 | erot = 25.801864264556 | epot = -232.780900379235 | etot = -187.486261386372 +226000 ekin = 19.1531460973279 | erot = 30.4806630263034 | epot = -233.077183634691 | etot = -183.44337451106 +227000 ekin = 18.60714463341 | erot = 30.1777908886287 | epot = -232.964109027209 | etot = -184.179173505171 +228000 ekin = 18.4858074214198 | erot = 31.561135296702 | epot = -232.632194016111 | etot = -182.585251297989 +229000 ekin = 18.121165512591 | erot = 31.2764316650807 | epot = -232.253052683513 | etot = -182.855455505842 +230000 ekin = 17.8908234673042 | erot = 27.5438052529654 | epot = -231.968720310839 | etot = -186.534091590569 +231000 ekin = 17.4046011153877 | erot = 24.8124690524392 | epot = -231.614857480412 | etot = -189.397787312585 +232000 ekin = 16.726949239043 | erot = 25.4479901290198 | epot = -231.298988676823 | etot = -189.12404930876 +233000 ekin = 17.4181301789806 | erot = 25.6698394160172 | epot = -231.284274641405 | etot = -188.196305046407 +234000 ekin = 17.2837229866899 | erot = 24.7490838826286 | epot = -231.292369116174 | etot = -189.259562246856 +235000 ekin = 17.8418429383167 | erot = 21.8691418097328 | epot = -231.251575822849 | etot = -191.5405910748 +236000 ekin = 18.2280444396042 | erot = 22.4776949586945 | epot = -231.507293467971 | etot = -190.801554069672 +237000 ekin = 17.5170325906195 | erot = 23.8831905837694 | epot = -232.09911142057 | etot = -190.698888246182 +238000 ekin = 17.5370495415089 | erot = 23.1397896153992 | epot = -232.813601469978 | etot = -192.13676231307 +239000 ekin = 18.5035461424359 | erot = 23.6314853899781 | epot = -233.424851371331 | etot = -191.289819838917 +240000 ekin = 18.2400558551285 | erot = 25.7782971635906 | epot = -233.735423678076 | etot = -189.717070659357 +241000 ekin = 18.3026727766783 | erot = 24.4472869908134 | epot = -233.913575321003 | etot = -191.163615553511 +242000 ekin = 17.7115212204843 | erot = 24.995729162613 | epot = -234.050352631169 | etot = -191.343102248072 +243000 ekin = 17.2078487224333 | erot = 23.9090981344856 | epot = -234.125136273026 | etot = -193.008189416107 +244000 ekin = 16.2099036691328 | erot = 23.5424124480185 | epot = -234.271072794161 | etot = -194.51875667701 +245000 ekin = 16.2853237680124 | erot = 25.6013260460874 | epot = -234.567326279749 | etot = -192.680676465649 +246000 ekin = 15.9877124738648 | erot = 26.4618528423917 | epot = -234.907254123649 | etot = -192.457688807393 +247000 ekin = 16.278912642661 | erot = 25.6305025080533 | epot = -235.38224025519 | etot = -193.472825104476 +248000 ekin = 16.1891212016019 | erot = 26.7270438066868 | epot = -235.85693800343 | etot = -192.940772995142 +249000 ekin = 16.2464500192795 | erot = 27.0261014884008 | epot = -236.177986894745 | etot = -192.905435387065 +250000 ekin = 15.9341143953265 | erot = 30.8738949363089 | epot = -236.535496633727 | etot = -189.727487302092 +251000 ekin = 15.8028184849003 | erot = 32.1505879831005 | epot = -236.688974719602 | etot = -188.735568251601 +252000 ekin = 16.7909168467857 | erot = 32.8335558099614 | epot = -236.645831434934 | etot = -187.021358778187 +253000 ekin = 16.9139273743643 | erot = 29.2781158099218 | epot = -236.579277646039 | etot = -190.387234461753 +254000 ekin = 16.6934725608083 | erot = 29.105191471631 | epot = -236.457570337498 | etot = -190.658906305059 +255000 ekin = 16.9530894051165 | erot = 28.561900354835 | epot = -236.494291914548 | etot = -190.979302154596 +256000 ekin = 16.8565757743705 | erot = 26.1542309529602 | epot = -236.815950729242 | etot = -193.805144001911 +257000 ekin = 16.585149543856 | erot = 27.2044624689905 | epot = -237.076180448211 | etot = -193.286568435365 +258000 ekin = 16.9649893297413 | erot = 29.5003144318717 | epot = -237.125813775239 | etot = -190.660510013626 +259000 ekin = 16.8759816443281 | erot = 28.8592698754747 | epot = -237.185288834274 | etot = -191.450037314471 +260000 ekin = 16.9796890464332 | erot = 27.618877966906 | epot = -237.312226590128 | etot = -192.713659576789 +261000 ekin = 17.1257291800673 | erot = 26.9320058611979 | epot = -237.262614695238 | etot = -193.204879653972 +262000 ekin = 17.6923394447622 | erot = 27.2700259360803 | epot = -237.143815143362 | etot = -192.18144976252 +263000 ekin = 17.8430352696419 | erot = 25.086676238323 | epot = -236.946345380794 | etot = -194.016633872829 +264000 ekin = 18.0391753861997 | erot = 26.3317958950567 | epot = -236.678672413504 | etot = -192.307701132247 +265000 ekin = 18.013924761071 | erot = 25.5680520302975 | epot = -236.424056901965 | etot = -192.842080110596 +266000 ekin = 17.6154269767062 | erot = 23.675123094962 | epot = -235.997667559883 | etot = -194.707117488214 +267000 ekin = 17.6622486381387 | erot = 26.2267112931792 | epot = -235.553502063923 | etot = -191.664542132605 +268000 ekin = 17.8125223357387 | erot = 27.363444164387 | epot = -235.09406638475 | etot = -189.918099884624 +269000 ekin = 17.4475328870398 | erot = 28.702098419643 | epot = -234.302641461941 | etot = -188.153010155258 +270000 ekin = 17.3046917858623 | erot = 29.7195013929747 | epot = -233.361041913271 | etot = -186.336848734434 +271000 ekin = 17.142474619254 | erot = 29.9663485879831 | epot = -232.456072910032 | etot = -185.347249702795 +272000 ekin = 17.1520876922752 | erot = 28.8349700847661 | epot = -231.55505567112 | etot = -185.567997894079 +273000 ekin = 16.529132536504 | erot = 28.0012512077314 | epot = -230.483093897511 | etot = -185.952710153276 +274000 ekin = 16.0104360170946 | erot = 26.9274909329307 | epot = -229.230529801711 | etot = -186.292602851686 +275000 ekin = 15.5159445897247 | erot = 25.0461733638716 | epot = -227.842923326835 | etot = -187.280805373238 +276000 ekin = 15.3290449735773 | erot = 22.6013849304136 | epot = -226.645721417409 | etot = -188.715291513418 +277000 ekin = 14.8998254086663 | erot = 21.4368139643109 | epot = -225.632942921213 | etot = -189.296303548235 +278000 ekin = 14.6883229783611 | erot = 21.764246814846 | epot = -224.505045285419 | etot = -188.052475492212 +279000 ekin = 14.8047270727149 | erot = 21.9101300703525 | epot = -223.591887497535 | etot = -186.877030354468 +280000 ekin = 15.1052613957242 | erot = 21.2019638470283 | epot = -222.930554266676 | etot = -186.623329023924 +281000 ekin = 15.9185405703085 | erot = 22.7554995785104 | epot = -222.496264131452 | etot = -183.822223982633 +282000 ekin = 15.7118745407237 | erot = 21.6184112020448 | epot = -222.111847398432 | etot = -184.781561655664 +283000 ekin = 15.6333488922702 | erot = 21.465780561396 | epot = -221.697448312628 | etot = -184.598318858962 +284000 ekin = 15.959853189633 | erot = 21.5564118521706 | epot = -221.456027263584 | etot = -183.93976222178 +285000 ekin = 16.1804948749226 | erot = 20.7957823598973 | epot = -221.442032618529 | etot = -184.465755383709 +286000 ekin = 16.2437780433302 | erot = 22.0029966684091 | epot = -221.48947785587 | etot = -183.242703144131 +287000 ekin = 16.5860527634174 | erot = 21.2347797551117 | epot = -221.681437402569 | etot = -183.86060488404 +288000 ekin = 17.4777982920666 | erot = 22.9676186033132 | epot = -222.210097097494 | etot = -181.764680202114 +289000 ekin = 19.2022256495172 | erot = 21.806988434862 | epot = -223.03555219086 | etot = -182.026338106481 +290000 ekin = 20.6029736081834 | erot = 21.6756942552161 | epot = -223.927958525587 | etot = -181.649290662188 +291000 ekin = 21.0325637238795 | erot = 25.0635435951381 | epot = -224.954298339301 | etot = -178.858191020283 +292000 ekin = 21.9992014565845 | erot = 24.5675448811519 | epot = -226.014147345555 | etot = -179.447401007819 +293000 ekin = 22.8449936736823 | erot = 26.0971097085354 | epot = -227.039865181468 | etot = -178.09776179925 +294000 ekin = 24.2424273090434 | erot = 22.3242335931344 | epot = -227.698192270626 | etot = -181.131531368448 +295000 ekin = 25.1430321033927 | erot = 22.81093656589 | epot = -228.272133548427 | etot = -180.318164879144 +296000 ekin = 25.4190616181137 | erot = 23.5935920052844 | epot = -228.827919142591 | etot = -179.815265519193 +297000 ekin = 24.1157580511247 | erot = 24.5278953829289 | epot = -229.421950081214 | etot = -180.77829664716 +298000 ekin = 24.1091297661069 | erot = 24.3527158051324 | epot = -229.912795380237 | etot = -181.450949808998 +299000 ekin = 24.1889413361173 | erot = 28.3512815530446 | epot = -230.356799401626 | etot = -177.816576512464 +300000 ekin = 24.2163939347386 | erot = 26.6122585649448 | epot = -230.754469972665 | etot = -179.925817472982 +301000 ekin = 23.9473801903426 | erot = 27.8600078683744 | epot = -231.048868063292 | etot = -179.241480004575 +302000 ekin = 23.6699655332583 | erot = 27.5610103980966 | epot = -231.2462622361 | etot = -180.015286304745 +303000 ekin = 23.8797875069283 | erot = 29.2034880593161 | epot = -231.3115724611 | etot = -178.228296894856 +304000 ekin = 22.73106672979 | erot = 27.7503022429659 | epot = -231.512470993041 | etot = -181.031102020285 +305000 ekin = 22.1016085656468 | erot = 27.0493993901605 | epot = -231.718355828267 | etot = -182.56734787246 +306000 ekin = 21.3693097984681 | erot = 26.2537086929049 | epot = -231.891297103593 | etot = -184.26827861222 +307000 ekin = 21.0324320589055 | erot = 24.6230768163623 | epot = -232.14138641287 | etot = -186.485877537602 +308000 ekin = 20.1154566391106 | erot = 21.7787557790717 | epot = -232.402656379528 | etot = -190.508443961346 +309000 ekin = 19.6646153697248 | erot = 24.2524356353678 | epot = -232.726752497782 | etot = -188.809701492689 +310000 ekin = 19.506055878272 | erot = 23.0558815582429 | epot = -232.894728269794 | etot = -190.332790833279 +311000 ekin = 19.4366809731017 | erot = 23.3044474838376 | epot = -232.852507372457 | etot = -190.111378915517 +312000 ekin = 18.9851206753984 | erot = 23.3056434770267 | epot = -232.658571091316 | etot = -190.367806938891 +313000 ekin = 18.456476357187 | erot = 22.3541198734799 | epot = -232.226835699179 | etot = -191.416239468512 +314000 ekin = 17.5964963597534 | erot = 24.280152514809 | epot = -231.840379924947 | etot = -189.963731050385 +315000 ekin = 17.4204244485737 | erot = 23.6514203760144 | epot = -231.530486492869 | etot = -190.45864166828 +316000 ekin = 16.1724163728655 | erot = 22.698801275189 | epot = -231.308288231255 | etot = -192.4370705832 +317000 ekin = 16.1754961975214 | erot = 24.7458837009842 | epot = -231.086735374031 | etot = -190.165355475525 +318000 ekin = 15.6276186513821 | erot = 25.4598581999699 | epot = -230.874800576949 | etot = -189.787323725597 +319000 ekin = 15.2218658312374 | erot = 26.310179302591 | epot = -230.890983487464 | etot = -189.358938353635 +320000 ekin = 14.5086838632118 | erot = 25.5779207778604 | epot = -230.835599614339 | etot = -190.748994973267 +321000 ekin = 14.3605129926004 | erot = 24.3299501149204 | epot = -230.738948206952 | etot = -192.048485099431 +322000 ekin = 14.3610877203126 | erot = 22.9310291497487 | epot = -230.65305378356 | etot = -193.360936913499 +323000 ekin = 14.7688305230875 | erot = 22.2970860063464 | epot = -230.465569924266 | etot = -193.399653394832 +324000 ekin = 14.9355157274789 | erot = 21.6250944927411 | epot = -230.284210305093 | etot = -193.723600084873 +325000 ekin = 14.671493713112 | erot = 19.7302049638664 | epot = -230.227419340871 | etot = -195.825720663893 +326000 ekin = 14.9234987156657 | erot = 18.5568938196644 | epot = -230.211337706826 | etot = -196.730945171496 +327000 ekin = 15.4129696630397 | erot = 18.0709384490326 | epot = -230.259317350117 | etot = -196.775409238045 +328000 ekin = 16.3932927560713 | erot = 18.0499060967779 | epot = -230.447119407116 | etot = -196.003920554267 +329000 ekin = 17.4064272548349 | erot = 17.712742044302 | epot = -230.608667384644 | etot = -195.489498085507 +330000 ekin = 17.9751565884689 | erot = 20.51547017577 | epot = -230.944813706002 | etot = -192.454186941763 +331000 ekin = 18.0313803560148 | erot = 22.5739918453344 | epot = -231.277621168628 | etot = -190.672248967279 +332000 ekin = 18.15147843611 | erot = 22.8208528087548 | epot = -231.623777285706 | etot = -190.651446040841 +333000 ekin = 18.0930465656663 | erot = 21.9771411609275 | epot = -231.923848859364 | etot = -191.85366113277 +334000 ekin = 17.7728125353381 | erot = 23.128955301666 | epot = -232.169505006005 | etot = -191.267737169001 +335000 ekin = 19.0031630375606 | erot = 23.3897776040612 | epot = -232.460034619601 | etot = -190.067093977979 +336000 ekin = 19.5591765342243 | erot = 25.3697311547745 | epot = -232.739268822111 | etot = -187.810361133113 +337000 ekin = 19.8563675404798 | erot = 27.3439820813804 | epot = -232.906112080656 | etot = -185.705762458796 +338000 ekin = 19.751099035653 | erot = 24.921360312315 | epot = -232.758554071368 | etot = -188.0860947234 +339000 ekin = 19.9050741791919 | erot = 25.5301605485524 | epot = -232.417171827705 | etot = -186.98193709996 +340000 ekin = 19.8794162185109 | erot = 25.9787598068518 | epot = -231.88072644563 | etot = -186.022550420267 +341000 ekin = 19.9454216521201 | erot = 24.1566390151013 | epot = -231.212127397362 | etot = -187.11006673014 +342000 ekin = 19.9237875292304 | erot = 26.4019287790718 | epot = -230.32153874995 | etot = -183.995822441648 +343000 ekin = 19.1115068720885 | erot = 22.5948467356212 | epot = -229.503208394896 | etot = -187.796854787186 +344000 ekin = 18.3079084943896 | erot = 23.107837537118 | epot = -228.898967466162 | etot = -187.483221434654 +345000 ekin = 18.4650460950013 | erot = 23.8173535141912 | epot = -228.453285301913 | etot = -186.17088569272 +346000 ekin = 18.0304251681423 | erot = 23.3440747631772 | epot = -228.183574545935 | etot = -186.809074614615 +347000 ekin = 17.5483582122927 | erot = 23.0282517992432 | epot = -227.908297752933 | etot = -187.331687741398 +348000 ekin = 17.622359603253 | erot = 22.2176773752137 | epot = -227.687080765617 | etot = -187.847043787151 +349000 ekin = 18.1160269661089 | erot = 23.5048787159375 | epot = -227.62230627499 | etot = -186.001400592943 +350000 ekin = 18.4237634534031 | erot = 23.3245531376522 | epot = -227.749080027053 | etot = -186.000763435998 +351000 ekin = 18.7086532226307 | erot = 23.8443722630501 | epot = -227.802083115351 | etot = -185.24905762967 +352000 ekin = 18.4929053608692 | erot = 23.3879966472946 | epot = -228.059952926951 | etot = -186.179050918787 +353000 ekin = 18.9161069388645 | erot = 23.2227449598892 | epot = -228.455593201501 | etot = -186.316741302748 +354000 ekin = 19.0977071534437 | erot = 26.1711894049523 | epot = -228.863332747988 | etot = -183.594436189592 +355000 ekin = 18.8408988656362 | erot = 25.4820466037911 | epot = -229.149897752163 | etot = -184.826952282736 +356000 ekin = 18.0073291494761 | erot = 26.6233733651629 | epot = -229.30066738625 | etot = -184.669964871611 +357000 ekin = 17.7607082496061 | erot = 25.2859928393404 | epot = -229.131821622954 | etot = -186.085120534008 +358000 ekin = 17.3110477472649 | erot = 23.858172364184 | epot = -228.730492207362 | etot = -187.561272095913 +359000 ekin = 17.2747418765998 | erot = 22.3862089851412 | epot = -228.089331840306 | etot = -188.428380978565 +360000 ekin = 17.2627985134611 | erot = 22.0449155343728 | epot = -227.380056681146 | etot = -188.072342633312 +361000 ekin = 16.7022908865183 | erot = 20.1648887982823 | epot = -226.685841413765 | etot = -189.818661728965 +362000 ekin = 16.5236886103148 | erot = 17.367003581832 | epot = -226.179176639549 | etot = -192.288484447402 +363000 ekin = 16.6039189858822 | erot = 16.0035347935122 | epot = -225.740790574137 | etot = -193.133336794742 +364000 ekin = 15.9788934900066 | erot = 16.6121483003756 | epot = -225.114863846841 | etot = -192.523822056459 +365000 ekin = 15.1431317526968 | erot = 16.9097471834361 | epot = -224.479846480109 | etot = -192.426967543976 +366000 ekin = 14.3990111988618 | erot = 17.0852361664414 | epot = -223.860574415737 | etot = -192.376327050434 +367000 ekin = 14.7093223353035 | erot = 19.9259917527912 | epot = -223.239871274407 | etot = -188.604557186313 +368000 ekin = 14.4767524017819 | erot = 19.8571324274854 | epot = -222.763305586433 | etot = -188.429420757165 +369000 ekin = 14.5295526109511 | erot = 19.4653517852366 | epot = -222.374285556898 | etot = -188.37938116071 +370000 ekin = 14.6624229936735 | erot = 18.4895700260451 | epot = -222.141224908878 | etot = -188.98923188916 +371000 ekin = 14.5457820238232 | erot = 17.1607101368225 | epot = -222.091600781158 | etot = -190.385108620512 +372000 ekin = 14.3765645142415 | erot = 18.3396365891572 | epot = -222.422609627797 | etot = -189.706408524398 +373000 ekin = 14.7873291899404 | erot = 18.9757135731518 | epot = -223.205572088605 | etot = -189.442529325513 +374000 ekin = 15.7125804964135 | erot = 21.4180777064736 | epot = -224.094929147205 | etot = -186.964270944318 +375000 ekin = 15.9971371168641 | erot = 19.8267795606279 | epot = -225.189250395173 | etot = -189.365333717681 +376000 ekin = 16.6671924038023 | erot = 19.2635449216383 | epot = -226.559332642176 | etot = -190.628595316735 +377000 ekin = 17.7603728345199 | erot = 18.779994279654 | epot = -227.963757986198 | etot = -191.423390872024 +378000 ekin = 18.1886050864902 | erot = 20.8441911699424 | epot = -229.547369091145 | etot = -190.514572834712 +379000 ekin = 19.033100220467 | erot = 20.072237741282 | epot = -231.143533498054 | etot = -192.038195536305 +380000 ekin = 19.3958875215032 | erot = 21.4029492342147 | epot = -232.694529537328 | etot = -191.89569278161 +381000 ekin = 19.9083965791013 | erot = 22.0262926736848 | epot = -234.32167171513 | etot = -192.386982462344 +382000 ekin = 20.8309151956209 | erot = 23.0680223560274 | epot = -235.663830319217 | etot = -191.764892767568 +383000 ekin = 21.2110564910967 | erot = 21.0693378226244 | epot = -236.854844845752 | etot = -194.574450532031 +384000 ekin = 22.0271729397392 | erot = 19.5738896898674 | epot = -237.761071028817 | etot = -196.16000839921 +385000 ekin = 21.9888232627756 | erot = 21.9438035828551 | epot = -238.480083243308 | etot = -194.547456397677 +386000 ekin = 22.1638739887246 | erot = 22.6209901962172 | epot = -238.997084576409 | etot = -194.212220391467 +387000 ekin = 22.4704802119025 | erot = 23.1635909564577 | epot = -239.498617670884 | etot = -193.864546502524 +388000 ekin = 22.8360688044956 | erot = 25.0873884717806 | epot = -239.669249619648 | etot = -191.745792343372 +389000 ekin = 23.0584509448569 | erot = 23.7837899729554 | epot = -239.601361166478 | etot = -192.759120248666 +390000 ekin = 23.6960202157352 | erot = 22.2855109641288 | epot = -239.380639976731 | etot = -193.399108796867 +391000 ekin = 23.7991151344636 | erot = 20.6201012177775 | epot = -239.03189252051 | etot = -194.612676168269 +392000 ekin = 23.9591701543348 | erot = 21.9552661146519 | epot = -238.459192052771 | etot = -192.544755783784 +393000 ekin = 23.9801600708864 | erot = 22.869736284692 | epot = -237.591953793527 | etot = -190.742057437948 +394000 ekin = 23.4806447315076 | erot = 23.7894518329385 | epot = -236.673823439361 | etot = -189.403726874915 +395000 ekin = 24.5044542002931 | erot = 22.3496968561238 | epot = -235.743236345989 | etot = -188.889085289572 +396000 ekin = 25.0523490436962 | erot = 21.8742064454878 | epot = -234.847289992152 | etot = -187.920734502968 +397000 ekin = 24.6499536596579 | erot = 21.7645397688862 | epot = -234.02267754065 | etot = -187.608184112106 +398000 ekin = 24.6654129500861 | erot = 22.1514966474267 | epot = -233.052972677734 | etot = -186.236063080221 +399000 ekin = 24.4527034646846 | erot = 22.1387556663723 | epot = -232.022437613541 | etot = -185.430978482484 +400000 ekin = 24.2410273375347 | erot = 20.3962614781508 | epot = -231.005809135405 | etot = -186.36852031972 +401000 ekin = 23.6761212056534 | erot = 22.7225603362526 | epot = -230.115763739954 | etot = -183.717082198048 +402000 ekin = 23.2783312945623 | erot = 21.072405109571 | epot = -229.330217542778 | etot = -184.979481138645 +403000 ekin = 23.3187858415702 | erot = 21.6853668727119 | epot = -228.46646899817 | etot = -183.462316283888 +404000 ekin = 22.6452628627526 | erot = 19.8334541701381 | epot = -227.74020593733 | etot = -185.261488904439 +405000 ekin = 22.8006471912822 | erot = 18.666718374297 | epot = -227.470604446323 | etot = -186.003238880744 +406000 ekin = 22.2794202436027 | erot = 18.3828666900747 | epot = -227.331354672565 | etot = -186.669067738888 +407000 ekin = 22.2172456768627 | erot = 18.4773392588829 | epot = -227.523003290546 | etot = -186.828418354801 +408000 ekin = 22.6521756504711 | erot = 19.4208076833358 | epot = -227.87233388974 | etot = -185.799350555933 +409000 ekin = 23.5573264374349 | erot = 20.5061505842945 | epot = -228.154858179183 | etot = -184.091381157454 +410000 ekin = 24.2750456328492 | erot = 22.8792635845596 | epot = -228.453698162395 | etot = -181.299388944986 +411000 ekin = 25.2420122816034 | erot = 23.7365200565699 | epot = -228.770700580075 | etot = -179.792168241901 +412000 ekin = 25.291356362185 | erot = 23.8310304102202 | epot = -229.010782171434 | etot = -179.888395399029 +413000 ekin = 25.2600396503997 | erot = 22.7169838925796 | epot = -229.062680900308 | etot = -181.085657357328 +414000 ekin = 25.4912045141821 | erot = 23.7306969786591 | epot = -228.998337849082 | etot = -179.77643635624 +415000 ekin = 26.1735887247197 | erot = 22.6674135061758 | epot = -228.693341533324 | etot = -179.852339302428 +416000 ekin = 26.5748108328611 | erot = 21.6439172230018 | epot = -228.361662386621 | etot = -180.142934330759 +417000 ekin = 26.7768070690628 | erot = 21.6230631516283 | epot = -228.087012878216 | etot = -179.687142657525 +418000 ekin = 26.5908575562701 | erot = 22.1239144254595 | epot = -227.62723288751 | etot = -178.912460905781 +419000 ekin = 26.1390688484464 | erot = 19.8809151124988 | epot = -226.977438068285 | etot = -180.95745410734 +420000 ekin = 25.5372021331576 | erot = 18.4693355705533 | epot = -226.169296116375 | etot = -182.162758412664 +421000 ekin = 24.7576070800854 | erot = 21.2379290063398 | epot = -225.177912035829 | etot = -179.182375949404 +422000 ekin = 23.5775097382875 | erot = 20.7150967321225 | epot = -224.071351753226 | etot = -179.778745282816 +423000 ekin = 23.3503211007386 | erot = 20.7766198719257 | epot = -222.934603836064 | etot = -178.807662863399 +424000 ekin = 22.9014106427363 | erot = 21.0323838208275 | epot = -221.865657024477 | etot = -177.931862560913 +425000 ekin = 22.167001043224 | erot = 19.8951057365931 | epot = -221.008759763888 | etot = -178.946652984071 +426000 ekin = 21.7191918731043 | erot = 20.0481315073592 | epot = -220.379164165788 | etot = -178.611840785324 +427000 ekin = 22.3863209159599 | erot = 20.1467365914768 | epot = -219.748771980514 | etot = -177.215714473077 +428000 ekin = 22.3113642728441 | erot = 18.9435836850322 | epot = -219.042454222864 | etot = -177.787506264988 +429000 ekin = 21.8292251452452 | erot = 16.620780664556 | epot = -218.481603976101 | etot = -180.0315981663 +430000 ekin = 21.5787512284699 | erot = 15.9396143193706 | epot = -217.957523577516 | etot = -180.439158029675 +431000 ekin = 21.5476976648958 | erot = 16.0853660094757 | epot = -217.637522182414 | etot = -180.004458508042 +432000 ekin = 20.8305046334209 | erot = 18.3962397210501 | epot = -217.510435589248 | etot = -178.283691234777 +433000 ekin = 21.3366166805747 | erot = 17.1761613375181 | epot = -217.730201210123 | etot = -179.21742319203 +434000 ekin = 21.4473991234971 | erot = 18.3914065237362 | epot = -218.31882890629 | etot = -178.480023259057 +435000 ekin = 21.8938565298032 | erot = 20.4321817028492 | epot = -219.08695235614 | etot = -176.760914123488 +436000 ekin = 22.7745161208294 | erot = 21.7909028890296 | epot = -220.039533912902 | etot = -175.474114903043 +437000 ekin = 23.0603914755853 | erot = 23.5766353307907 | epot = -221.014303297324 | etot = -174.377276490948 +438000 ekin = 24.5047158921013 | erot = 22.5082522761815 | epot = -221.830036253357 | etot = -174.817068085074 +439000 ekin = 24.6143280761287 | erot = 24.2611592034082 | epot = -222.681938930047 | etot = -173.80645165051 +440000 ekin = 24.3817582592681 | erot = 24.7408480502237 | epot = -223.513777238926 | etot = -174.391170929434 +441000 ekin = 24.7073799963697 | erot = 26.0715535157816 | epot = -224.270002709343 | etot = -173.491069197191 +442000 ekin = 24.5768549815013 | erot = 26.1754826601808 | epot = -224.850802162052 | etot = -174.09846452037 +443000 ekin = 25.2420932847023 | erot = 24.7427655137794 | epot = -225.167556551113 | etot = -175.182697752631 +444000 ekin = 25.9747330874369 | erot = 26.9622244259886 | epot = -225.24583879208 | etot = -172.308881278654 +445000 ekin = 26.1721310818258 | erot = 27.8161657482946 | epot = -225.021125061423 | etot = -171.032828231303 +446000 ekin = 26.2042305171885 | erot = 26.6449261740889 | epot = -224.735035228785 | etot = -171.885878537508 +447000 ekin = 25.9445128989677 | erot = 26.4816025199488 | epot = -224.245178179105 | etot = -171.819062760188 +448000 ekin = 25.5372900980307 | erot = 25.0281118333634 | epot = -223.618727357863 | etot = -173.053325426469 +449000 ekin = 25.7322219082413 | erot = 26.9973146922278 | epot = -223.018245220603 | etot = -170.288708620134 +450000 ekin = 25.8738458288472 | erot = 26.4843992391509 | epot = -222.408567465752 | etot = -170.050322397754 +451000 ekin = 25.6858259591492 | erot = 25.2647052575128 | epot = -221.452550893268 | etot = -170.502019676606 +452000 ekin = 25.7815007863341 | erot = 23.0466968711352 | epot = -220.49127053138 | etot = -171.66307287391 +453000 ekin = 25.7970445433776 | erot = 21.1141058412002 | epot = -219.594142395429 | etot = -172.682992010851 +454000 ekin = 25.688804966856 | erot = 22.6294586470315 | epot = -218.915377931307 | etot = -170.59711431742 +455000 ekin = 25.6037732271854 | erot = 22.9697679221883 | epot = -218.493679612878 | etot = -169.920138463504 +456000 ekin = 26.0514762135096 | erot = 23.8916333063363 | epot = -218.316686773003 | etot = -168.373577253157 +457000 ekin = 26.0167886371092 | erot = 22.9916268768507 | epot = -218.187169314675 | etot = -169.178753800715 +458000 ekin = 25.7882597661439 | erot = 20.8748032531609 | epot = -217.987058469246 | etot = -171.323995449942 +459000 ekin = 26.1697981408122 | erot = 21.3086466081266 | epot = -218.026696392449 | etot = -170.54825164351 +460000 ekin = 25.7192439412156 | erot = 24.4214622489547 | epot = -218.347831000891 | etot = -168.207124810721 +461000 ekin = 25.7495969095132 | erot = 26.1294994916656 | epot = -218.822266029574 | etot = -166.943169628395 +462000 ekin = 25.8591234001759 | erot = 26.9103950574254 | epot = -219.538074391763 | etot = -166.768555934162 +463000 ekin = 25.4934778644091 | erot = 28.9857339062074 | epot = -220.244381956634 | etot = -165.765170186017 +464000 ekin = 25.3807989297151 | erot = 28.2636863620641 | epot = -220.82311618793 | etot = -167.178630896151 +465000 ekin = 25.4889304853069 | erot = 26.8232193679972 | epot = -221.238335961676 | etot = -168.926186108372 +466000 ekin = 25.6703409883731 | erot = 25.2637813032743 | epot = -221.475634605288 | etot = -170.54151231364 +467000 ekin = 25.3302831697602 | erot = 24.6072222319647 | epot = -221.607373938226 | etot = -171.669868536501 +468000 ekin = 26.2089173332122 | erot = 22.9661948896766 | epot = -221.830072302435 | etot = -172.654960079546 +469000 ekin = 27.6643804489026 | erot = 22.7018029478283 | epot = -222.234721440326 | etot = -171.868538043595 +470000 ekin = 27.7860331432337 | erot = 23.37749342455 | epot = -222.896428711169 | etot = -171.732902143385 +471000 ekin = 28.3340963939428 | erot = 25.3278577360011 | epot = -223.570564232673 | etot = -169.908610102729 +472000 ekin = 28.5060434759036 | erot = 25.626902389105 | epot = -224.148650689462 | etot = -170.015704824453 +473000 ekin = 28.8298134833811 | erot = 26.1588503986598 | epot = -224.562065916091 | etot = -169.573402034051 +474000 ekin = 28.5479350336082 | erot = 25.8885076622197 | epot = -224.671302893341 | etot = -170.234860197513 +475000 ekin = 28.7950172155165 | erot = 25.1475376581866 | epot = -224.461514143169 | etot = -170.518959269466 +476000 ekin = 28.4606864434488 | erot = 25.2517480986696 | epot = -223.893621964986 | etot = -170.181187422868 +477000 ekin = 28.0142928872112 | erot = 23.5481845275566 | epot = -223.15087114256 | etot = -171.588393727793 +478000 ekin = 27.7552032877925 | erot = 21.0056990914093 | epot = -222.398351737606 | etot = -173.637449358404 +479000 ekin = 26.7537623197156 | erot = 22.040286739641 | epot = -221.556035536971 | etot = -172.761986477614 +480000 ekin = 26.3364213218961 | erot = 21.616270547523 | epot = -220.488389208344 | etot = -172.535697338924 +481000 ekin = 25.5733541062401 | erot = 20.6410322219284 | epot = -219.255993114652 | etot = -173.041606786483 +482000 ekin = 25.3038828266597 | erot = 21.7331282226314 | epot = -218.060917075251 | etot = -171.02390602596 +483000 ekin = 25.4847680481985 | erot = 21.8125494513952 | epot = -217.017386150345 | etot = -169.720068650751 +484000 ekin = 25.4921600059346 | erot = 22.7125552631874 | epot = -216.165477936407 | etot = -167.960762667285 +485000 ekin = 25.1014549873177 | erot = 22.9083083653785 | epot = -215.459368644848 | etot = -167.449605292152 +486000 ekin = 23.7381916279128 | erot = 22.0359551706864 | epot = -214.867401759866 | etot = -169.093254961267 +487000 ekin = 23.1022967247011 | erot = 20.9897368619166 | epot = -214.49309827136 | etot = -170.401064684743 +488000 ekin = 22.3280062343421 | erot = 22.6581977288416 | epot = -214.411928640685 | etot = -169.425724677501 +489000 ekin = 21.5200390992131 | erot = 24.4256444850011 | epot = -214.553046668213 | etot = -168.607363083998 +490000 ekin = 22.1745834778823 | erot = 23.202684442612 | epot = -214.682014948056 | etot = -169.304747027562 +491000 ekin = 22.2155647410761 | erot = 23.9559835315798 | epot = -214.794268468461 | etot = -168.622720195805 +492000 ekin = 21.9074062571785 | erot = 23.0107085417582 | epot = -214.876391213439 | etot = -169.958276414503 +493000 ekin = 21.7673907407181 | erot = 22.3862681939078 | epot = -215.110849414315 | etot = -170.957190479689 +494000 ekin = 20.7745584966346 | erot = 22.7452296264065 | epot = -215.46860879911 | etot = -171.948820676069 +495000 ekin = 19.7536125274935 | erot = 24.534405221311 | epot = -215.973479846197 | etot = -171.685462097392 +496000 ekin = 19.5440096583046 | erot = 23.1762967935367 | epot = -216.627509848901 | etot = -173.90720339706 +497000 ekin = 19.2601107947869 | erot = 27.0129650022824 | epot = -217.496309014045 | etot = -171.223233216976 +498000 ekin = 20.008240149509 | erot = 28.3938360735788 | epot = -218.510580772204 | etot = -170.108504549116 +499000 ekin = 20.2250869378451 | erot = 29.7495194421564 | epot = -219.413536230996 | etot = -169.438929850994 +500000 ekin = 20.5377041017314 | erot = 25.5981483203109 | epot = -220.10250670273 | etot = -173.966654280688 +501000 ekin = 20.7437007868733 | erot = 25.5722254074985 | epot = -220.706620920466 | etot = -174.390694726094 +502000 ekin = 21.3974117388996 | erot = 27.1477040916275 | epot = -221.203987796437 | etot = -172.65887196591 +503000 ekin = 21.9720670171586 | erot = 27.4594748055059 | epot = -221.564705185604 | etot = -172.13316336294 +504000 ekin = 22.0036398241597 | erot = 27.8844566679454 | epot = -221.822730635735 | etot = -171.934634143629 +505000 ekin = 23.1885968423919 | erot = 27.0080739021865 | epot = -222.35778688837 | etot = -172.161116143791 +506000 ekin = 22.722531651873 | erot = 26.6500914123035 | epot = -222.671998920708 | etot = -173.299375856532 +507000 ekin = 22.2628604257524 | erot = 25.1165297319669 | epot = -223.132828338462 | etot = -175.753438180742 +508000 ekin = 22.7028911519561 | erot = 23.4656498814886 | epot = -223.54407467575 | etot = -177.375533642305 +509000 ekin = 22.6654713026151 | erot = 22.3116431994452 | epot = -223.812280936561 | etot = -178.8351664345 +510000 ekin = 23.2444036217202 | erot = 23.7118265646526 | epot = -224.123509542875 | etot = -177.167279356502 +511000 ekin = 22.7352979426128 | erot = 23.8711299722302 | epot = -224.367646933689 | etot = -177.761219018846 +512000 ekin = 22.460433299215 | erot = 25.9025431935021 | epot = -224.625156824351 | etot = -176.262180331634 +513000 ekin = 22.0947651201679 | erot = 24.9904521975554 | epot = -224.816807649759 | etot = -177.731590332036 +514000 ekin = 21.783961391663 | erot = 27.6768125066713 | epot = -224.803176634329 | etot = -175.342402735995 +515000 ekin = 20.8838805084714 | erot = 26.7006493321653 | epot = -224.615071561818 | etot = -177.030541721182 +516000 ekin = 21.4036026624667 | erot = 29.9826472115484 | epot = -224.43203188109 | etot = -173.045782007075 +517000 ekin = 21.0725470625647 | erot = 29.5449947930599 | epot = -224.413593337603 | etot = -173.796051481978 +518000 ekin = 21.1692298808073 | erot = 27.273466345669 | epot = -224.467250578245 | etot = -176.024554351769 +519000 ekin = 21.5445051781035 | erot = 27.4144674038741 | epot = -224.856924566818 | etot = -175.89795198484 +520000 ekin = 21.8088279707338 | erot = 26.9958167714558 | epot = -225.458073506627 | etot = -176.653428764437 +521000 ekin = 21.3359848054427 | erot = 27.3496112855869 | epot = -226.263472854907 | etot = -177.577876763878 +522000 ekin = 21.383381595961 | erot = 28.5594995391198 | epot = -227.177929279517 | etot = -177.235048144436 +523000 ekin = 22.3312177264689 | erot = 28.7548602321851 | epot = -228.039253797182 | etot = -176.953175838528 +524000 ekin = 22.876818128058 | erot = 30.8759050315318 | epot = -228.592215099028 | etot = -174.839491939438 +525000 ekin = 23.6968405729144 | erot = 30.6366736796914 | epot = -229.121694343188 | etot = -174.788180090583 +526000 ekin = 24.0470079695023 | erot = 27.5141010669624 | epot = -229.424175891327 | etot = -177.863066854862 +527000 ekin = 24.7652559941686 | erot = 24.0459690561378 | epot = -229.423371401068 | etot = -180.612146350762 +528000 ekin = 25.8850187683723 | erot = 21.6623200862783 | epot = -229.307228706866 | etot = -181.759889852215 +529000 ekin = 27.0463610704001 | erot = 22.1786800201847 | epot = -229.038404872887 | etot = -179.813363782302 +530000 ekin = 27.7753267980006 | erot = 21.352696690415 | epot = -228.849367136447 | etot = -179.721343648031 +531000 ekin = 27.8126912344675 | erot = 20.3285370027924 | epot = -228.550501942543 | etot = -180.409273705283 +532000 ekin = 28.6172804460881 | erot = 18.3427969924976 | epot = -228.423163122221 | etot = -181.463085683636 +533000 ekin = 28.2068049753172 | erot = 18.2536479974195 | epot = -228.612314526597 | etot = -182.151861553861 +534000 ekin = 28.4495519996443 | erot = 18.0012277086546 | epot = -228.943853455769 | etot = -182.49307374747 +535000 ekin = 28.9497940969891 | erot = 16.8492155357581 | epot = -229.741275998853 | etot = -183.942266366106 +536000 ekin = 28.5652244837817 | erot = 17.3435379345182 | epot = -230.83687671424 | etot = -184.92811429594 +537000 ekin = 29.022362828562 | erot = 17.9527916225231 | epot = -231.95803351984 | etot = -184.982879068755 +538000 ekin = 29.8174105606222 | erot = 16.0379790395698 | epot = -232.791699361863 | etot = -186.936309761671 +539000 ekin = 29.6952792444876 | erot = 17.4273307073527 | epot = -233.496059263026 | etot = -186.373449311186 +540000 ekin = 29.750585937819 | erot = 20.0144365059585 | epot = -234.056270399686 | etot = -184.291247955909 +541000 ekin = 29.368313343467 | erot = 19.579576821786 | epot = -234.349077090936 | etot = -185.401186925683 +542000 ekin = 28.4447550384428 | erot = 19.7945093762075 | epot = -234.236435613877 | etot = -185.997171199227 +543000 ekin = 27.7587268728516 | erot = 21.2328503430547 | epot = -233.528121996461 | etot = -184.536544780555 +544000 ekin = 28.3225695671127 | erot = 17.802768152032 | epot = -232.50551567328 | etot = -186.380177954136 +545000 ekin = 28.0998287685114 | erot = 19.6585770476894 | epot = -231.387898079567 | etot = -183.629492263366 +546000 ekin = 27.3903651306005 | erot = 21.807934581675 | epot = -230.479365576106 | etot = -181.281065863831 +547000 ekin = 26.7970978237519 | erot = 20.9996558932496 | epot = -229.684797062509 | etot = -181.888043345508 +548000 ekin = 26.7983027373764 | erot = 20.8421351684446 | epot = -228.90155588475 | etot = -181.261117978929 +549000 ekin = 26.188169756037 | erot = 21.0585848868904 | epot = -228.206493092338 | etot = -180.95973844941 +550000 ekin = 26.0140312453881 | erot = 22.5801677208772 | epot = -227.777402823687 | etot = -179.183203857422 +551000 ekin = 25.7757664599119 | erot = 23.9110391567262 | epot = -227.517272594077 | etot = -177.830466977439 +552000 ekin = 25.8315344617212 | erot = 23.7338223198244 | epot = -227.474934810832 | etot = -177.909578029286 +553000 ekin = 25.6747033622136 | erot = 22.7253607563637 | epot = -227.635537487589 | etot = -179.235473369012 +554000 ekin = 25.6047324774861 | erot = 22.6670330249201 | epot = -227.987099764937 | etot = -179.715334262531 +555000 ekin = 26.5879549294076 | erot = 24.0685342421982 | epot = -228.529950924382 | etot = -177.873461752776 +556000 ekin = 27.6268706515679 | erot = 22.1109312637994 | epot = -229.425954027825 | etot = -179.688152112458 +557000 ekin = 28.069112907845 | erot = 26.8965683539211 | epot = -230.584971459936 | etot = -175.61929019817 +558000 ekin = 28.0678083112931 | erot = 25.6618030440032 | epot = -231.991530613965 | etot = -178.261919258669 +559000 ekin = 28.9742033607634 | erot = 26.5724591704157 | epot = -233.463994495035 | etot = -177.917331963856 +560000 ekin = 28.9011051536108 | erot = 25.5889025184335 | epot = -234.725653093072 | etot = -180.235645421027 +561000 ekin = 29.4002126238622 | erot = 26.2954345341183 | epot = -235.835285786746 | etot = -180.139638628766 +562000 ekin = 29.975757760105 | erot = 24.4408981516764 | epot = -236.463195408104 | etot = -182.046539496323 +563000 ekin = 29.7752306165208 | erot = 27.2106096805276 | epot = -236.685322677156 | etot = -179.699482380108 +564000 ekin = 29.8813809383381 | erot = 26.6216283857818 | epot = -236.661076407545 | etot = -180.158067083425 +565000 ekin = 29.6774879892468 | erot = 27.2290939876273 | epot = -236.311809225071 | etot = -179.405227248197 +566000 ekin = 28.6346936939147 | erot = 26.8023560052638 | epot = -235.668742898058 | etot = -180.23169319888 +567000 ekin = 27.3954299875009 | erot = 26.5201802334772 | epot = -234.779541480291 | etot = -180.863931259313 +568000 ekin = 27.4071194817491 | erot = 25.1324696708474 | epot = -233.501854955991 | etot = -180.962265803394 +569000 ekin = 26.6231867984125 | erot = 24.6541363875885 | epot = -232.187184366121 | etot = -180.90986118012 +570000 ekin = 27.6093553036065 | erot = 23.6900717393427 | epot = -230.809430752191 | etot = -179.510003709242 +571000 ekin = 26.9083310567801 | erot = 22.528408139646 | epot = -229.566553491015 | etot = -180.129814294588 +572000 ekin = 26.4716627800808 | erot = 22.2845965716381 | epot = -228.619137213519 | etot = -179.8628778618 +573000 ekin = 26.6971389887138 | erot = 21.8798558769198 | epot = -228.034982255581 | etot = -179.457987389947 +574000 ekin = 27.2478685862593 | erot = 21.7451315224891 | epot = -227.459773842304 | etot = -178.466773733556 +575000 ekin = 28.7134212605173 | erot = 21.3522952166471 | epot = -226.994685152085 | etot = -176.928968674921 +576000 ekin = 28.5222344692551 | erot = 18.8986377279701 | epot = -226.85884558054 | etot = -179.437973383315 +577000 ekin = 29.1715076179565 | erot = 20.1101522026671 | epot = -226.880557883166 | etot = -177.598898062543 +578000 ekin = 29.1958211105308 | erot = 20.240027120463 | epot = -226.916258035043 | etot = -177.480409804049 +579000 ekin = 28.7985703505952 | erot = 18.3977325249373 | epot = -226.88304615327 | etot = -179.686743277737 +580000 ekin = 28.4440078780217 | erot = 18.4595801944313 | epot = -226.943317478502 | etot = -180.039729406048 +581000 ekin = 29.6191385878667 | erot = 18.2815372928574 | epot = -227.074832318056 | etot = -179.174156437332 +582000 ekin = 28.8755366565893 | erot = 17.8411251075596 | epot = -227.166122160148 | etot = -180.449460395999 +583000 ekin = 28.6195101128279 | erot = 17.8287187393535 | epot = -227.132715220626 | etot = -180.684486368445 +584000 ekin = 28.2523600687915 | erot = 17.6307832024022 | epot = -227.251691559433 | etot = -181.368548288239 +585000 ekin = 27.5957630773252 | erot = 17.8252193046033 | epot = -227.442847627708 | etot = -182.021865245779 +586000 ekin = 27.7899511430164 | erot = 18.5604184072932 | epot = -227.520178862255 | etot = -181.169809311945 +587000 ekin = 27.3277470399822 | erot = 19.4404091802981 | epot = -227.404442611801 | etot = -180.636286391521 +588000 ekin = 27.3638216941813 | erot = 20.0988247739979 | epot = -227.0932868642 | etot = -179.630640396021 +589000 ekin = 26.9522108357383 | erot = 19.0940445155609 | epot = -226.797323932239 | etot = -180.751068580939 +590000 ekin = 27.0814604422477 | erot = 18.9210809272503 | epot = -226.462739616754 | etot = -180.460198247256 +591000 ekin = 26.6304741560081 | erot = 19.7073249259863 | epot = -226.366593304564 | etot = -180.02879422257 +592000 ekin = 26.6793460171722 | erot = 22.0507306271919 | epot = -226.36463028426 | etot = -177.634553639896 +593000 ekin = 26.4435671908487 | erot = 22.0663123802426 | epot = -226.444524918504 | etot = -177.934645347413 +594000 ekin = 26.051479512619 | erot = 21.4158049135016 | epot = -226.573432513486 | etot = -179.106148087365 +595000 ekin = 25.6800098048177 | erot = 21.489745642643 | epot = -226.861484159439 | etot = -179.691728711979 +596000 ekin = 25.4982303265013 | erot = 22.0961692232522 | epot = -227.19375202979 | etot = -179.599352480036 +597000 ekin = 24.4179219809124 | erot = 21.221622910841 | epot = -227.371569607757 | etot = -181.732024716003 +598000 ekin = 24.2598938247207 | erot = 23.7729295468385 | epot = -227.36641699774 | etot = -179.333593626181 +599000 ekin = 24.2026897211424 | erot = 23.7935607586132 | epot = -227.120360675563 | etot = -179.124110195808 +600000 ekin = 24.6901303608034 | erot = 22.0458619441968 | epot = -226.63280531999 | etot = -179.89681301499 +601000 ekin = 24.7093667383309 | erot = 23.9592983403602 | epot = -225.919718139048 | etot = -177.251053060357 +602000 ekin = 24.9977163593162 | erot = 21.6808979179701 | epot = -225.225550361662 | etot = -178.546936084376 +603000 ekin = 24.909080272873 | erot = 19.8567647026369 | epot = -224.510932501025 | etot = -179.745087525515 +604000 ekin = 25.7672016321128 | erot = 20.1058382913628 | epot = -223.859317715152 | etot = -177.986277791676 +605000 ekin = 26.2854405598537 | erot = 18.6086042172451 | epot = -223.341754324839 | etot = -178.44770954774 +606000 ekin = 26.8878269017605 | erot = 16.8626720456841 | epot = -223.037062471522 | etot = -179.286563524077 +607000 ekin = 27.708630558942 | erot = 16.2639676386698 | epot = -222.903954806076 | etot = -178.931356608464 +608000 ekin = 27.5722592645523 | erot = 16.050800679878 | epot = -222.655822923886 | etot = -179.032762979456 +609000 ekin = 27.3059305453791 | erot = 16.2526674395162 | epot = -222.499289767144 | etot = -178.940691782249 +610000 ekin = 26.0529834115964 | erot = 17.5407293679719 | epot = -222.559467243073 | etot = -178.965754463504 +611000 ekin = 25.6444622853818 | erot = 17.5578356444653 | epot = -222.540154641407 | etot = -179.33785671156 +612000 ekin = 26.1044768868262 | erot = 16.7678551448027 | epot = -222.589366667697 | etot = -179.717034636068 +613000 ekin = 26.778105103681 | erot = 17.5411817669898 | epot = -222.737319173291 | etot = -178.418032302621 +614000 ekin = 27.6064782364792 | erot = 16.8092616077952 | epot = -222.738962051088 | etot = -178.323222206813 +615000 ekin = 27.202348500151 | erot = 18.1300982120248 | epot = -222.580596496295 | etot = -177.248149784119 +616000 ekin = 26.7294242583747 | erot = 17.8023339715893 | epot = -222.270889821123 | etot = -177.739131591159 +617000 ekin = 25.9673127266019 | erot = 19.4938436622423 | epot = -221.855677631762 | etot = -176.394521242918 +618000 ekin = 24.6649274148857 | erot = 19.7556140429642 | epot = -221.395419093589 | etot = -176.974877635739 +619000 ekin = 23.8246156062723 | erot = 22.6932905362597 | epot = -220.85765285395 | etot = -174.339746711418 +620000 ekin = 22.3922506676526 | erot = 23.1856908985781 | epot = -220.581162841993 | etot = -175.003221275762 +621000 ekin = 21.4430140463455 | erot = 20.0877017400879 | epot = -220.316250852764 | etot = -178.785535066331 +622000 ekin = 21.0282015425459 | erot = 21.2952952107454 | epot = -220.469702077462 | etot = -178.146205324171 +623000 ekin = 20.5485493901374 | erot = 21.9686222594177 | epot = -220.884709147042 | etot = -178.367537497487 +624000 ekin = 20.4116762130833 | erot = 24.4448345310671 | epot = -221.506951111473 | etot = -176.650440367323 +625000 ekin = 20.7086024723278 | erot = 24.9980231142946 | epot = -222.442357834988 | etot = -176.735732248366 +626000 ekin = 21.41397100679 | erot = 25.3578069120284 | epot = -223.283385353664 | etot = -176.511607434846 +627000 ekin = 21.8080912412149 | erot = 22.9275444026493 | epot = -223.892792640231 | etot = -179.157156996367 +628000 ekin = 22.0606300305555 | erot = 21.9874550553957 | epot = -224.361440644786 | etot = -180.313355558834 +629000 ekin = 22.2686585302 | erot = 23.3956059048975 | epot = -224.755334667347 | etot = -179.091070232249 +630000 ekin = 22.7261581540143 | erot = 23.599198071745 | epot = -224.949694798805 | etot = -178.624338573046 +631000 ekin = 22.7545989614576 | erot = 18.6693303881336 | epot = -225.170398987567 | etot = -183.746469637976 +632000 ekin = 22.8582899163666 | erot = 18.8600074747406 | epot = -225.453249516017 | etot = -183.734952124909 +633000 ekin = 22.5940364544595 | erot = 19.5865726816331 | epot = -225.675890763231 | etot = -183.495281627138 +634000 ekin = 21.7360344990529 | erot = 21.1386827787326 | epot = -225.807787978514 | etot = -182.933070700728 +635000 ekin = 22.3638048171573 | erot = 20.8651345753279 | epot = -226.017654598281 | etot = -182.788715205795 +636000 ekin = 23.2564468915411 | erot = 20.9568292454768 | epot = -226.474810466865 | etot = -182.261534329847 +637000 ekin = 23.7446282139124 | erot = 20.9649035011187 | epot = -227.255190257715 | etot = -182.545658542684 +638000 ekin = 24.9768211335302 | erot = 20.7684051797868 | epot = -228.339137670731 | etot = -182.593911357414 +639000 ekin = 25.6081152991627 | erot = 20.5394040856467 | epot = -229.535959313578 | etot = -183.388439928768 +640000 ekin = 25.882879312268 | erot = 21.5458521538092 | epot = -230.501601623652 | etot = -183.072870157574 +641000 ekin = 26.7192719153612 | erot = 21.5077808734751 | epot = -231.311086176637 | etot = -183.084033387801 +642000 ekin = 26.7533018509874 | erot = 22.3868483570804 | epot = -231.697126060187 | etot = -182.556975852119 +643000 ekin = 27.227638812425 | erot = 22.7444906941992 | epot = -231.70041423596 | etot = -181.728284729336 +644000 ekin = 28.2340179730461 | erot = 21.2142453447777 | epot = -231.34574674841 | etot = -181.897483430587 +645000 ekin = 27.9813501134116 | erot = 19.5632665182491 | epot = -230.723712640252 | etot = -183.179096008591 +646000 ekin = 27.3510433641092 | erot = 20.3180919491713 | epot = -229.805725426514 | etot = -182.136590113233 +647000 ekin = 27.4763651215188 | erot = 20.1973565201653 | epot = -228.883194713424 | etot = -181.20947307174 +648000 ekin = 26.9203103910451 | erot = 19.3299558126679 | epot = -228.183094649897 | etot = -181.932828446184 +649000 ekin = 27.1584207863441 | erot = 19.7773817590138 | epot = -227.851865720852 | etot = -180.916063175494 +650000 ekin = 27.8558677817717 | erot = 21.5235280981856 | epot = -227.854497907235 | etot = -178.475102027277 +651000 ekin = 27.4752369028502 | erot = 22.4969948370604 | epot = -228.056030460106 | etot = -178.083798720195 +652000 ekin = 27.8926782089265 | erot = 20.2366908977832 | epot = -228.25658268699 | etot = -180.12721358028 +653000 ekin = 27.833217461393 | erot = 22.8857793598376 | epot = -228.476748982019 | etot = -177.757752160788 +654000 ekin = 28.0840949255035 | erot = 20.7706125191501 | epot = -228.683833272169 | etot = -179.829125827515 +655000 ekin = 27.403762673065 | erot = 22.3510763116526 | epot = -229.021084688067 | etot = -179.266245703349 +656000 ekin = 28.3726446615757 | erot = 22.7742600500831 | epot = -229.347089574997 | etot = -178.200184863339 +657000 ekin = 27.7030235167448 | erot = 21.8629223338815 | epot = -229.434356479491 | etot = -179.868410628864 +658000 ekin = 27.1759488980294 | erot = 23.4533512480567 | epot = -229.408283419532 | etot = -178.778983273446 +659000 ekin = 27.1576709282284 | erot = 21.6330760247461 | epot = -229.142943895062 | etot = -180.352196942087 +660000 ekin = 26.3221730814178 | erot = 21.7821345770448 | epot = -228.723364173055 | etot = -180.619056514592 +661000 ekin = 25.779491442224 | erot = 22.2970031395793 | epot = -228.256343213546 | etot = -180.179848631742 +662000 ekin = 25.2646841713566 | erot = 21.3867459046999 | epot = -227.695753928069 | etot = -181.044323852012 +663000 ekin = 25.788599860439 | erot = 22.1358077324136 | epot = -227.095496572601 | etot = -179.171088979748 +664000 ekin = 25.6902100255482 | erot = 21.1754933170497 | epot = -226.605702908437 | etot = -179.739999565839 +665000 ekin = 25.8071177593121 | erot = 20.2980512970803 | epot = -226.316135130784 | etot = -180.210966074392 +666000 ekin = 25.654039027879 | erot = 19.3527959955109 | epot = -226.278718912648 | etot = -181.271883889258 +667000 ekin = 25.259919176648 | erot = 21.3448305524703 | epot = -226.010298820921 | etot = -179.405549091803 +668000 ekin = 24.899938000725 | erot = 20.4509835382855 | epot = -225.592827118275 | etot = -180.241905579265 +669000 ekin = 24.445106638769 | erot = 20.2026559802712 | epot = -225.189465074759 | etot = -180.541702455719 +670000 ekin = 23.6375178330896 | erot = 21.4368740508129 | epot = -224.732122186456 | etot = -179.657730302553 +671000 ekin = 23.6282860496992 | erot = 21.7094329321311 | epot = -224.008580994932 | etot = -178.670862013101 +672000 ekin = 24.0984504997224 | erot = 21.9403750101964 | epot = -223.13895872841 | etot = -177.100133218492 +673000 ekin = 23.7973496489823 | erot = 20.9987265259934 | epot = -222.393285441872 | etot = -177.597209266896 +674000 ekin = 23.7065530280889 | erot = 22.376642799205 | epot = -221.700044416557 | etot = -175.616848589263 +675000 ekin = 23.001776123468 | erot = 23.6694964963629 | epot = -221.420479977735 | etot = -174.749207357904 +676000 ekin = 22.5164066205241 | erot = 22.6402910589994 | epot = -221.322788427074 | etot = -176.16609074755 +677000 ekin = 22.5497630953929 | erot = 23.1877936778892 | epot = -221.402074795503 | etot = -175.664518022221 +678000 ekin = 21.5585311333769 | erot = 22.8702436982297 | epot = -221.697973670764 | etot = -177.269198839157 +679000 ekin = 21.4618959055948 | erot = 23.3865040507615 | epot = -222.015748334195 | etot = -177.167348377838 +680000 ekin = 21.4622800320567 | erot = 21.4127199547269 | epot = -222.429797710664 | etot = -179.55479772388 +681000 ekin = 21.1737975880679 | erot = 21.5846131769088 | epot = -222.953468011023 | etot = -180.195057246046 +682000 ekin = 21.7254656898551 | erot = 21.6540443362751 | epot = -223.45869005669 | etot = -180.07918003056 +683000 ekin = 21.4183563237426 | erot = 23.8796952031651 | epot = -224.031962106781 | etot = -178.733910579873 +684000 ekin = 22.2181785671375 | erot = 26.4163907692242 | epot = -224.556597387323 | etot = -175.922028050961 +685000 ekin = 22.4057534349632 | erot = 26.3514235333686 | epot = -224.764117789834 | etot = -176.006940821502 +686000 ekin = 21.9879963383394 | erot = 25.5983588287999 | epot = -224.837162072601 | etot = -177.250806905461 +687000 ekin = 21.7554417881072 | erot = 27.0115877106503 | epot = -224.825418203926 | etot = -176.058388705169 +688000 ekin = 21.8197561062317 | erot = 25.0081437700991 | epot = -224.863055701397 | etot = -178.035155825067 +689000 ekin = 21.5892200304501 | erot = 29.2491439251534 | epot = -224.907328455093 | etot = -174.068964499489 +690000 ekin = 21.8426769308178 | erot = 27.2293005592937 | epot = -224.943981990783 | etot = -175.872004500672 +691000 ekin = 22.1363752207295 | erot = 25.7931707752218 | epot = -224.746736914525 | etot = -176.817190918574 +692000 ekin = 22.5352297800636 | erot = 25.3446974399755 | epot = -224.434434618052 | etot = -176.554507398013 +693000 ekin = 22.8091228929751 | erot = 26.4872450844796 | epot = -224.047374463991 | etot = -174.751006486536 +694000 ekin = 22.4873583888692 | erot = 25.6513676536721 | epot = -223.737465620132 | etot = -175.598739577591 +695000 ekin = 23.1242633624005 | erot = 21.5570288691547 | epot = -223.550411341546 | etot = -178.869119109991 +696000 ekin = 24.0628961042017 | erot = 18.7702329767746 | epot = -223.663714460872 | etot = -180.830585379896 +697000 ekin = 24.4595165378671 | erot = 16.374437330644 | epot = -224.303732218758 | etot = -183.469778350247 +698000 ekin = 25.8305878390951 | erot = 15.1686612882172 | epot = -225.420465790738 | etot = -184.421216663426 +699000 ekin = 26.583760876588 | erot = 16.914220924162 | epot = -227.004086871952 | etot = -183.506105071201 +700000 ekin = 27.5797608451701 | erot = 19.1004834812402 | epot = -228.733304055557 | etot = -182.053059729146 +701000 ekin = 28.092598661006 | erot = 19.107193423995 | epot = -230.4398691701 | etot = -183.240077085099 +702000 ekin = 28.038659655595 | erot = 20.8470907300003 | epot = -231.921720460127 | etot = -183.035970074532 +703000 ekin = 28.1176122670283 | erot = 20.4831386988919 | epot = -233.089326607717 | etot = -184.488575641797 +704000 ekin = 28.6795532382639 | erot = 21.9842156401384 | epot = -233.886659285723 | etot = -183.222890407321 +705000 ekin = 28.4117756447571 | erot = 25.4648529190999 | epot = -234.312539385659 | etot = -180.435910821802 +706000 ekin = 27.4926471672545 | erot = 26.570396574273 | epot = -234.463545747886 | etot = -180.400502006358 +707000 ekin = 26.4290449605895 | erot = 29.8098318595607 | epot = -234.288422874891 | etot = -178.049546054741 +708000 ekin = 26.785682949808 | erot = 26.5168034780305 | epot = -233.599155373867 | etot = -180.296668946029 +709000 ekin = 26.1152543232575 | erot = 25.8699376167037 | epot = -232.62906889387 | etot = -180.643876953909 +710000 ekin = 25.640992098621 | erot = 24.9444607038658 | epot = -231.31659516414 | etot = -180.731142361653 +711000 ekin = 24.8084490562813 | erot = 22.41486490139 | epot = -230.188845489325 | etot = -182.965531531653 +712000 ekin = 24.0206122957558 | erot = 23.3639832553073 | epot = -229.544707677943 | etot = -182.16011212688 +713000 ekin = 23.3232426911543 | erot = 23.9964282538794 | epot = -229.263722517708 | etot = -181.944051572675 +714000 ekin = 23.3805726450359 | erot = 23.0699795298048 | epot = -229.169110187163 | etot = -182.718558012323 +715000 ekin = 22.6342143618995 | erot = 23.6996306944786 | epot = -229.323793869064 | etot = -182.989948812685 +716000 ekin = 22.7503175950267 | erot = 24.6103793866802 | epot = -229.738719755983 | etot = -182.378022774277 +717000 ekin = 22.7487828419965 | erot = 23.3120643428286 | epot = -230.199311355603 | etot = -184.138464170778 +718000 ekin = 23.7440282855966 | erot = 21.6662565298252 | epot = -230.594844861738 | etot = -185.184560046316 +719000 ekin = 23.0053134398269 | erot = 21.1345728705727 | epot = -230.919025277455 | etot = -186.779138967055 +720000 ekin = 22.7927824705925 | erot = 18.6486137418451 | epot = -231.312571080127 | etot = -189.871174867689 +721000 ekin = 22.9406443866908 | erot = 19.8512244181128 | epot = -231.525388298161 | etot = -188.733519493358 +722000 ekin = 22.6168297832631 | erot = 19.1089757310031 | epot = -231.486078548655 | etot = -189.760273034388 +723000 ekin = 23.2145903286558 | erot = 18.4327411531208 | epot = -231.073654493071 | etot = -189.426323011295 +724000 ekin = 23.1941486606142 | erot = 20.1152704224142 | epot = -230.393344877734 | etot = -187.083925794705 +725000 ekin = 23.2117542270878 | erot = 20.0416524857156 | epot = -229.681975652754 | etot = -186.428568939951 +726000 ekin = 22.4943249505552 | erot = 17.6255689470432 | epot = -229.018602806407 | etot = -188.898708908808 +727000 ekin = 23.0134120388946 | erot = 16.0733087173804 | epot = -228.449610641761 | etot = -189.362889885486 +728000 ekin = 23.6002606897018 | erot = 17.3538640496192 | epot = -227.894896906635 | etot = -186.940772167314 +729000 ekin = 23.2666739347333 | erot = 15.9737775925554 | epot = -227.639499131122 | etot = -188.399047603833 +730000 ekin = 23.6369012496368 | erot = 15.0574600338378 | epot = -227.615876852929 | etot = -188.921515569454 +731000 ekin = 24.2843158588705 | erot = 14.7532999805969 | epot = -227.863610813074 | etot = -188.825994973606 +732000 ekin = 24.5920563697733 | erot = 15.441921529354 | epot = -228.208536089551 | etot = -188.174558190424 +733000 ekin = 24.9542143587772 | erot = 16.2528554884185 | epot = -228.886245906842 | etot = -187.679176059646 +734000 ekin = 25.1975745295967 | erot = 17.5309997011736 | epot = -229.874798122519 | etot = -187.146223891749 +735000 ekin = 26.3384002839214 | erot = 20.2147377764707 | epot = -231.034141807835 | etot = -184.481003747443 +736000 ekin = 26.9977201223223 | erot = 21.4312348250696 | epot = -232.517347753316 | etot = -184.088392805924 +737000 ekin = 27.106843703555 | erot = 21.9213211360194 | epot = -233.962863053087 | etot = -184.934698213512 +738000 ekin = 27.0817280355982 | erot = 23.1086627439609 | epot = -235.308416470173 | etot = -185.118025690614 +739000 ekin = 27.7017346367214 | erot = 23.0670600140734 | epot = -236.434348689915 | etot = -185.66555403912 +740000 ekin = 27.414483533319 | erot = 22.8495946003411 | epot = -237.159045352128 | etot = -186.894967218468 +741000 ekin = 27.1254940524986 | erot = 25.2136677791409 | epot = -237.27567454816 | etot = -184.936512716521 +742000 ekin = 26.1007467617893 | erot = 24.3083714669445 | epot = -237.110037846066 | etot = -186.700919617333 +743000 ekin = 25.9661191503059 | erot = 24.9966890539635 | epot = -236.568563108752 | etot = -185.605754904482 +744000 ekin = 25.9610162148347 | erot = 24.0267364726876 | epot = -235.718093082982 | etot = -185.73034039546 +745000 ekin = 25.1903410925453 | erot = 20.0322158938195 | epot = -234.647323333736 | etot = -189.424766347371 +746000 ekin = 24.5549018272587 | erot = 19.5333934287955 | epot = -233.457073304408 | etot = -189.368778048353 +747000 ekin = 24.6969973760579 | erot = 19.684765269497 | epot = -232.388047096093 | etot = -188.006284450538 +748000 ekin = 23.8661147826955 | erot = 18.7566250549712 | epot = -231.325158225068 | etot = -188.702418387402 +749000 ekin = 22.8905662925953 | erot = 17.616297562066 | epot = -230.516546812681 | etot = -190.009682958019 +750000 ekin = 21.7762308247725 | erot = 18.808565539541 | epot = -229.678177029533 | etot = -189.09338066522 +751000 ekin = 21.470435101573 | erot = 19.3561756327847 | epot = -229.009265480618 | etot = -188.18265474626 +752000 ekin = 21.9146908855108 | erot = 21.6932584373869 | epot = -228.339869446873 | etot = -184.731920123975 +753000 ekin = 21.3126722507014 | erot = 19.4830994613168 | epot = -227.826644686117 | etot = -187.030872974099 +754000 ekin = 21.9973420006405 | erot = 18.3087877257647 | epot = -227.734582363023 | etot = -187.428452636618 +755000 ekin = 22.0630883354931 | erot = 17.7232559029141 | epot = -227.901903373361 | etot = -188.115559134954 +756000 ekin = 22.7885108553802 | erot = 18.9466234012732 | epot = -228.388591706589 | etot = -186.653457449935 +757000 ekin = 23.4273630235623 | erot = 19.3375649643952 | epot = -229.062755020945 | etot = -186.297827032987 +758000 ekin = 23.957213137725 | erot = 17.6511752357222 | epot = -229.883345819876 | etot = -188.274957446429 +759000 ekin = 24.8000463898566 | erot = 19.7556788733861 | epot = -230.860841170257 | etot = -186.305115907015 +760000 ekin = 24.3481865433343 | erot = 19.5845017015682 | epot = -231.819085479179 | etot = -187.886397234276 +761000 ekin = 24.7383964493482 | erot = 19.7052128432058 | epot = -232.446954772443 | etot = -188.003345479889 +762000 ekin = 24.7648359199342 | erot = 19.1678127120839 | epot = -232.719408348113 | etot = -188.786759716095 +763000 ekin = 24.6386313272633 | erot = 20.2072282597132 | epot = -232.892027596087 | etot = -188.046168009111 +764000 ekin = 24.535646123958 | erot = 22.5770425253206 | epot = -232.923754633562 | etot = -185.811065984283 +765000 ekin = 23.5513975921745 | erot = 23.8339377954301 | epot = -232.76312879921 | etot = -185.377793411606 +766000 ekin = 23.3033290453631 | erot = 23.9531600538532 | epot = -232.376570600668 | etot = -185.120081501452 +767000 ekin = 23.3690671647366 | erot = 21.8572954539486 | epot = -231.660452995211 | etot = -186.434090376525 +768000 ekin = 23.2846487005283 | erot = 21.3431585578876 | epot = -230.788764884581 | etot = -186.160957626165 +769000 ekin = 22.639077883555 | erot = 22.2121122667711 | epot = -230.121718934275 | etot = -185.270528783949 +770000 ekin = 22.9570384866444 | erot = 20.3561307423381 | epot = -229.677968740405 | etot = -186.364799511423 +771000 ekin = 23.4805185151499 | erot = 19.2296467559715 | epot = -229.218370670653 | etot = -186.508205399532 +772000 ekin = 23.6763149012215 | erot = 18.7804644565625 | epot = -229.197189562088 | etot = -186.740410204304 +773000 ekin = 23.2744828335044 | erot = 18.3799138508661 | epot = -229.294843443837 | etot = -187.640446759466 +774000 ekin = 24.1615203598158 | erot = 18.900317215458 | epot = -229.618073899692 | etot = -186.556236324418 +775000 ekin = 24.5357529676979 | erot = 22.7624377798731 | epot = -230.089626217906 | etot = -182.791435470335 +776000 ekin = 24.5386633146364 | erot = 21.1855266154048 | epot = -230.582204299442 | etot = -184.8580143694 +777000 ekin = 25.2498386289825 | erot = 21.3517051740902 | epot = -231.095135150134 | etot = -184.493591347061 +778000 ekin = 25.1773810922395 | erot = 21.7257078056424 | epot = -231.571689532577 | etot = -184.668600634695 +779000 ekin = 25.0706221380908 | erot = 23.206106433149 | epot = -231.920098805104 | etot = -183.643370233864 +780000 ekin = 25.0073948183737 | erot = 23.7843076919343 | epot = -231.940828129371 | etot = -183.149125619063 +781000 ekin = 25.862328682591 | erot = 20.6147635245773 | epot = -231.660475043653 | etot = -185.183382836484 +782000 ekin = 26.0106396574312 | erot = 18.4785712250649 | epot = -231.228955508185 | etot = -186.739744625689 +783000 ekin = 26.3548094027823 | erot = 20.3847656672935 | epot = -230.847881341015 | etot = -184.108306270939 +784000 ekin = 26.9941621418946 | erot = 20.6658207449783 | epot = -230.342301897166 | etot = -182.682319010294 +785000 ekin = 27.1272259996373 | erot = 20.0337747206907 | epot = -229.609935110564 | etot = -182.448934390236 +786000 ekin = 26.2875323551626 | erot = 21.2032948699837 | epot = -228.871206104526 | etot = -181.380378879379 +787000 ekin = 27.102289880841 | erot = 22.7511634245655 | epot = -228.229695505568 | etot = -178.376242200162 +788000 ekin = 26.9004033303382 | erot = 23.284460905515 | epot = -227.746200253144 | etot = -177.561336017291 +789000 ekin = 26.296015640084 | erot = 23.9396195703878 | epot = -227.4595974325 | etot = -177.223962222028 +790000 ekin = 26.0014289202783 | erot = 26.1183503632237 | epot = -227.52011756713 | etot = -175.400338283628 +791000 ekin = 26.0417552278906 | erot = 24.4511943151671 | epot = -227.865832903974 | etot = -177.372883360917 +792000 ekin = 24.7829875539951 | erot = 25.7161813251446 | epot = -228.337129921754 | etot = -177.837961042614 +793000 ekin = 24.1365737213691 | erot = 26.6815526928053 | epot = -229.030608073319 | etot = -178.212481659145 +794000 ekin = 24.2497409488624 | erot = 27.0890119453063 | epot = -229.824908003136 | etot = -178.486155108968 +795000 ekin = 24.6407890606403 | erot = 27.889646525042 | epot = -230.805274185753 | etot = -178.27483860007 +796000 ekin = 25.3265228383185 | erot = 27.1393608545888 | epot = -231.693076803536 | etot = -179.227193110629 +797000 ekin = 26.6978206545278 | erot = 26.0659091687928 | epot = -232.555084872404 | etot = -179.791355049083 +798000 ekin = 26.3339851949647 | erot = 24.0430202875505 | epot = -233.536000193098 | etot = -183.158994710583 +799000 ekin = 26.9068087522464 | erot = 22.6750790932831 | epot = -234.458642892057 | etot = -184.876755046527 +800000 ekin = 27.1539987641759 | erot = 23.0521331292966 | epot = -235.226285042255 | etot = -185.020153148783 +801000 ekin = 28.1094335983316 | erot = 25.0050175559563 | epot = -235.765403988368 | etot = -182.65095283408 +802000 ekin = 28.2095765951819 | erot = 27.782893768378 | epot = -236.074276063345 | etot = -180.081805699785 +803000 ekin = 27.5705368050616 | erot = 28.8940855937134 | epot = -236.110252388434 | etot = -179.645629989659 +804000 ekin = 28.2157687187553 | erot = 27.74636434354 | epot = -236.079369382529 | etot = -180.117236320234 +805000 ekin = 28.320866013253 | erot = 29.9910811282246 | epot = -235.90913845068 | etot = -177.597191309203 +806000 ekin = 28.1050825504931 | erot = 26.9917671949644 | epot = -235.67969557003 | etot = -180.582845824572 +807000 ekin = 28.9805100536259 | erot = 27.4290452324766 | epot = -235.492989203125 | etot = -179.083433917023 +808000 ekin = 28.6297117732318 | erot = 26.5808708304162 | epot = -235.318064848412 | etot = -180.107482244764 +809000 ekin = 27.6485930588141 | erot = 26.8549775475233 | epot = -234.976046493401 | etot = -180.472475887064 +810000 ekin = 27.3535576125066 | erot = 27.4159280488332 | epot = -234.674224241899 | etot = -179.90473858056 +811000 ekin = 26.8179323011295 | erot = 23.7813000955385 | epot = -234.075151851674 | etot = -183.475919455006 +812000 ekin = 25.4460426056691 | erot = 22.5673797708771 | epot = -233.183000295958 | etot = -185.169577919411 +813000 ekin = 24.6447760709675 | erot = 21.8823489885933 | epot = -232.313502763387 | etot = -185.786377703826 +814000 ekin = 23.5292099931413 | erot = 23.5195364453851 | epot = -231.540928013004 | etot = -184.492181574478 +815000 ekin = 23.2925196788094 | erot = 24.0874833263439 | epot = -231.037162145188 | etot = -183.657159140034 +816000 ekin = 22.5686853714983 | erot = 23.2614654221577 | epot = -230.69420971902 | etot = -184.864058925364 +817000 ekin = 21.8281820071653 | erot = 23.5211267469624 | epot = -230.271049994022 | etot = -184.921741239894 +818000 ekin = 21.2884404725207 | erot = 24.902381419566 | epot = -229.858747495004 | etot = -183.667925602917 +819000 ekin = 21.0872506325458 | erot = 24.5311269568262 | epot = -229.338784368977 | etot = -183.720406779605 +820000 ekin = 20.8955721018969 | erot = 25.3653144031468 | epot = -228.629666907205 | etot = -182.368780402161 +821000 ekin = 21.0405754334193 | erot = 21.6474705949844 | epot = -227.730299016778 | etot = -185.042252988374 +822000 ekin = 20.9721716781629 | erot = 21.5305117214123 | epot = -226.866605601223 | etot = -184.363922201648 +823000 ekin = 21.3134444479004 | erot = 18.9497629221593 | epot = -225.861340505134 | etot = -185.598133135074 +824000 ekin = 20.9747397211228 | erot = 18.6168738131577 | epot = -225.064270159964 | etot = -185.472656625683 +825000 ekin = 21.3904407523305 | erot = 18.7811321199529 | epot = -224.367454518582 | etot = -184.195881646298 +826000 ekin = 21.8928774215356 | erot = 18.0229901458568 | epot = -223.971578653884 | etot = -184.055711086492 +827000 ekin = 22.7137879274166 | erot = 17.003583367025 | epot = -223.925754778761 | etot = -184.208383484319 +828000 ekin = 23.27710684341 | erot = 16.767643058574 | epot = -223.977166786808 | etot = -183.932416884824 +829000 ekin = 22.9248196274624 | erot = 16.7826748876662 | epot = -224.203173005046 | etot = -184.495678489918 +830000 ekin = 23.4067478420881 | erot = 18.7934665997725 | epot = -224.482791288573 | etot = -182.282576846713 +831000 ekin = 23.4821697156405 | erot = 18.2729392007921 | epot = -224.915819953911 | etot = -183.160711037479 +832000 ekin = 23.6777143333438 | erot = 18.2278960830696 | epot = -225.489645423005 | etot = -183.584035006592 +833000 ekin = 23.472191617002 | erot = 18.0493053174397 | epot = -226.176378068975 | etot = -184.654881134533 +834000 ekin = 23.7368728904259 | erot = 18.0164626266613 | epot = -226.92716915948 | etot = -185.173833642392 +835000 ekin = 24.1489739233553 | erot = 18.9188017440221 | epot = -227.647120026384 | etot = -184.579344359006 +836000 ekin = 24.9827825556416 | erot = 19.495588151043 | epot = -228.34763399319 | etot = -183.869263286505 +837000 ekin = 25.256659406949 | erot = 18.944776639966 | epot = -228.876405841141 | etot = -184.674969794226 +838000 ekin = 25.6241774229268 | erot = 18.8091020128683 | epot = -229.371952192415 | etot = -184.938672756619 +839000 ekin = 24.937654890099 | erot = 19.8676941565057 | epot = -229.858542408147 | etot = -185.053193361542 +840000 ekin = 24.4858927113979 | erot = 20.165387717701 | epot = -230.274829908799 | etot = -185.6235494797 +841000 ekin = 25.2649920297918 | erot = 24.2935866726487 | epot = -230.699551533791 | etot = -181.14097283135 +842000 ekin = 25.1332828225798 | erot = 25.2707888267597 | epot = -231.095538575756 | etot = -180.691466926417 +843000 ekin = 25.1733374952435 | erot = 25.9799311513388 | epot = -231.399217706907 | etot = -180.245949060324 +844000 ekin = 25.6427133855964 | erot = 26.078509916794 | epot = -231.550673355361 | etot = -179.82945005297 +845000 ekin = 25.1297698352677 | erot = 24.7021906095904 | epot = -231.460774324866 | etot = -181.628813880008 +846000 ekin = 23.9774924150437 | erot = 26.9234963124405 | epot = -231.260980839143 | etot = -180.359992111659 +847000 ekin = 23.9502284491091 | erot = 25.3996788275484 | epot = -230.920723601702 | etot = -181.570816325044 +848000 ekin = 23.6157182559703 | erot = 24.5551104055363 | epot = -230.306195126828 | etot = -182.135366465322 +849000 ekin = 22.6955823420992 | erot = 25.5456755652408 | epot = -229.458091789959 | etot = -181.216833882618 +850000 ekin = 22.0235173219512 | erot = 26.2022873474972 | epot = -228.638684453437 | etot = -180.412879783989 +851000 ekin = 20.3765133939015 | erot = 25.395296129778 | epot = -227.4038640863 | etot = -181.632054562621 +852000 ekin = 19.712651245867 | erot = 22.1621130679229 | epot = -226.183276861571 | etot = -184.308512547781 +853000 ekin = 19.9928897638392 | erot = 20.0874368006941 | epot = -225.284467563439 | etot = -185.204140998906 +854000 ekin = 19.488290778963 | erot = 19.9220642414495 | epot = -224.827954241878 | etot = -185.417599221465 +855000 ekin = 19.0625095702531 | erot = 23.1790778413437 | epot = -224.708495395363 | etot = -182.466907983767 +856000 ekin = 18.2834869557216 | erot = 23.7444220411258 | epot = -224.914568249835 | etot = -182.886659252988 +857000 ekin = 18.0511175672903 | erot = 23.2575694040762 | epot = -225.28875879225 | etot = -183.980071820884 +858000 ekin = 17.987864866636 | erot = 22.7427618173349 | epot = -225.735338610943 | etot = -185.004711926972 +859000 ekin = 18.1389416018411 | erot = 21.3928666667423 | epot = -226.037392251567 | etot = -186.505583982984 +860000 ekin = 18.6141725361191 | erot = 20.6939972933922 | epot = -226.430306906883 | etot = -187.122137077371 +861000 ekin = 18.401448708528 | erot = 19.0196700230753 | epot = -226.81711834723 | etot = -189.395999615627 +862000 ekin = 19.1545854076427 | erot = 19.6617033547467 | epot = -227.136988769577 | etot = -188.320700007187 +863000 ekin = 19.7210305410548 | erot = 19.0006017481044 | epot = -227.58643743169 | etot = -188.864805142531 +864000 ekin = 20.4150266073574 | erot = 17.4275270266597 | epot = -227.954722358838 | etot = -190.112168724821 +865000 ekin = 19.9419797685448 | erot = 18.4620038343303 | epot = -228.340343063655 | etot = -189.93635946078 +866000 ekin = 20.0439020993958 | erot = 19.7882082077027 | epot = -228.670054548891 | etot = -188.837944241793 +867000 ekin = 20.4021140966254 | erot = 16.6652764682189 | epot = -228.856375548282 | etot = -191.788984983438 +868000 ekin = 20.0497264126648 | erot = 15.1372589940697 | epot = -228.9464789622 | etot = -193.759493555466 +869000 ekin = 20.3294773849231 | erot = 15.3005394579943 | epot = -228.69433960582 | etot = -193.064322762902 +870000 ekin = 21.0889922536593 | erot = 16.6120429683399 | epot = -228.508354500254 | etot = -190.807319278254 +871000 ekin = 21.4383179744103 | erot = 15.7484322870451 | epot = -228.210620038394 | etot = -191.023869776939 +872000 ekin = 20.9086609371529 | erot = 15.1111364530204 | epot = -227.78534180259 | etot = -191.765544412416 +873000 ekin = 20.8153441906834 | erot = 16.5761474970315 | epot = -227.299271762687 | etot = -189.907780074972 +874000 ekin = 20.9430061532593 | erot = 16.1679775988649 | epot = -226.763117412711 | etot = -189.652133660586 +875000 ekin = 20.8032036636137 | erot = 17.5698273129444 | epot = -226.415697698183 | etot = -188.042666721625 +876000 ekin = 21.2280022982517 | erot = 17.9072946891329 | epot = -226.028708918809 | etot = -186.893411931424 +877000 ekin = 20.7314119673013 | erot = 18.8567759065314 | epot = -225.75544933082 | etot = -186.167261456988 +878000 ekin = 19.6914373366095 | erot = 18.0844279043814 | epot = -225.736073224764 | etot = -187.960207983773 +879000 ekin = 19.3380672635332 | erot = 20.3104617632777 | epot = -225.910509841808 | etot = -186.261980814997 +880000 ekin = 20.1253722733107 | erot = 19.6280011404237 | epot = -226.214189456348 | etot = -186.460816042614 +881000 ekin = 20.260952001898 | erot = 21.2130237420557 | epot = -226.552056767178 | etot = -185.078081023224 +882000 ekin = 21.3999865884411 | erot = 20.028991688965 | epot = -226.705011052036 | etot = -185.27603277463 +883000 ekin = 20.9234278576856 | erot = 17.6868960387749 | epot = -226.60324790835 | etot = -187.992924011889 +884000 ekin = 20.2953614821548 | erot = 19.6437828087785 | epot = -226.531387224454 | etot = -186.59224293352 +885000 ekin = 20.0270746296784 | erot = 18.5836278581865 | epot = -226.609255319515 | etot = -187.99855283165 +886000 ekin = 20.5051703060542 | erot = 18.0664735117856 | epot = -226.96051309001 | etot = -188.38886927217 +887000 ekin = 20.6026175595096 | erot = 18.6797072756244 | epot = -227.547206365853 | etot = -188.264881530719 +888000 ekin = 21.2323390050554 | erot = 20.9767236317906 | epot = -228.222699335688 | etot = -186.013636698842 +889000 ekin = 21.8381850979202 | erot = 25.4926747228943 | epot = -229.035049210771 | etot = -181.704189389957 +890000 ekin = 21.4079820277754 | erot = 27.1125219125164 | epot = -229.846306308658 | etot = -181.325802368367 +891000 ekin = 20.7821773337589 | erot = 28.3638087372895 | epot = -230.472553686443 | etot = -181.326567615394 +892000 ekin = 20.9530226613445 | erot = 29.3670280639872 | epot = -230.939235576405 | etot = -180.619184851073 +893000 ekin = 20.7215793854111 | erot = 31.0978810463376 | epot = -231.283574476306 | etot = -179.464114044558 +894000 ekin = 19.8695855128928 | erot = 31.7444008344117 | epot = -231.206530399661 | etot = -179.592544052357 +895000 ekin = 20.4710472102287 | erot = 32.2571471114376 | epot = -230.935329589533 | etot = -178.207135267867 +896000 ekin = 20.0060219077691 | erot = 31.457482996745 | epot = -230.39059212909 | etot = -178.927087224576 +897000 ekin = 19.5877677637713 | erot = 30.8725368660366 | epot = -229.679299884647 | etot = -179.218995254839 +898000 ekin = 19.5649042545347 | erot = 30.6384498007997 | epot = -228.784507947033 | etot = -178.581153891699 +899000 ekin = 19.552835254318 | erot = 29.951844791116 | epot = -227.835835338061 | etot = -178.331155292627 +900000 ekin = 19.2943713466608 | erot = 28.266076937142 | epot = -226.951949904772 | etot = -179.391501620969 +901000 ekin = 18.7114972173853 | erot = 25.779754104773 | epot = -226.031983135348 | etot = -181.54073181319 +902000 ekin = 18.7187531634708 | erot = 21.6824516537499 | epot = -225.333624072524 | etot = -184.932419255303 +903000 ekin = 18.5839455909793 | erot = 21.3627578096897 | epot = -224.798501909831 | etot = -184.851798509162 +904000 ekin = 18.3200785166187 | erot = 21.0384699999409 | epot = -224.517265654088 | etot = -185.158717137528 +905000 ekin = 18.2865838363112 | erot = 22.5880133859383 | epot = -224.539131448644 | etot = -183.664534226394 +906000 ekin = 18.8425722270119 | erot = 21.9502833403246 | epot = -224.826601919796 | etot = -184.03374635246 +907000 ekin = 18.236662353643 | erot = 21.6508700749443 | epot = -225.411854073913 | etot = -185.524321645325 +908000 ekin = 19.0863284801222 | erot = 21.7256265222381 | epot = -225.925114677336 | etot = -185.113159674975 +909000 ekin = 18.6818812816023 | erot = 20.5599381624967 | epot = -226.282894133629 | etot = -187.04107468953 +910000 ekin = 19.0812656136231 | erot = 20.4145332853015 | epot = -226.698405476378 | etot = -187.202606577453 +911000 ekin = 18.9756818734077 | erot = 19.7026952453737 | epot = -227.201366089943 | etot = -188.522988971161 +912000 ekin = 19.4517334786722 | erot = 19.3460897587287 | epot = -227.803131570748 | etot = -189.005308333347 +913000 ekin = 19.487052846439 | erot = 19.4558063021173 | epot = -228.833499323783 | etot = -189.890640175227 +914000 ekin = 20.0013452620764 | erot = 19.8883578065421 | epot = -230.188717691798 | etot = -190.299014623179 +915000 ekin = 20.9190174527208 | erot = 21.5162066495227 | epot = -231.33235656658 | etot = -188.897132464337 +916000 ekin = 21.0408041290695 | erot = 20.6706622893139 | epot = -232.345019966097 | etot = -190.633553547713 +917000 ekin = 21.4182021320957 | erot = 20.3350739399058 | epot = -233.071031631301 | etot = -191.317755559299 +918000 ekin = 22.0971055055586 | erot = 18.9655185938109 | epot = -233.580798555561 | etot = -192.518174456191 +919000 ekin = 22.5486106562676 | erot = 18.3948377546432 | epot = -234.050312577178 | etot = -193.106864166267 +920000 ekin = 23.3254614038352 | erot = 19.5922944610403 | epot = -234.48534712321 | etot = -191.567591258335 +921000 ekin = 23.5452459126828 | erot = 20.5850080381015 | epot = -234.86333152558 | etot = -190.733077574796 +922000 ekin = 23.548927893765 | erot = 21.8847693351997 | epot = -235.159655748814 | etot = -189.72595851985 +923000 ekin = 23.6264800883718 | erot = 24.823701669703 | epot = -235.319615013714 | etot = -186.869433255639 +924000 ekin = 23.4484029162379 | erot = 25.2387940247724 | epot = -235.348442838844 | etot = -186.661245897834 +925000 ekin = 23.7581201931874 | erot = 26.0564388640377 | epot = -235.235791589113 | etot = -185.421232531888 +926000 ekin = 23.2671712311938 | erot = 27.0589269562523 | epot = -234.804321198793 | etot = -184.478223011347 +927000 ekin = 23.0270381962365 | erot = 29.4095030756175 | epot = -234.307939870163 | etot = -181.871398598309 +928000 ekin = 23.140501344179 | erot = 27.0790502179807 | epot = -233.844847745639 | etot = -183.62529618348 +929000 ekin = 22.2734898741118 | erot = 27.0674755071555 | epot = -233.049914186603 | etot = -183.708948805335 +930000 ekin = 21.6339427121745 | erot = 25.2225644782622 | epot = -232.095625490262 | etot = -185.239118299825 +931000 ekin = 20.9327398893734 | erot = 22.3817305427933 | epot = -231.012404519165 | etot = -187.697934086999 +932000 ekin = 20.4822193525442 | erot = 22.9972350477763 | epot = -230.147455250577 | etot = -186.668000850256 +933000 ekin = 19.9660353920888 | erot = 24.4740543358249 | epot = -229.586577553208 | etot = -185.146487825294 +934000 ekin = 19.3969944972964 | erot = 23.9687951023098 | epot = -229.129558438895 | etot = -185.763768839289 +935000 ekin = 18.8183272744565 | erot = 23.494590376579 | epot = -228.829650383225 | etot = -186.516732732189 +936000 ekin = 17.9161255220784 | erot = 26.3097805675523 | epot = -228.725255966952 | etot = -184.499349877321 +937000 ekin = 17.4090072925044 | erot = 28.2846119714553 | epot = -228.595685952083 | etot = -182.902066688124 +938000 ekin = 17.7095687249429 | erot = 28.4339381503916 | epot = -228.52964518166 | etot = -182.386138306326 +939000 ekin = 17.5520408874173 | erot = 27.0941576154426 | epot = -228.469555611768 | etot = -183.823357108909 +940000 ekin = 17.1798814813059 | erot = 25.8182574439337 | epot = -228.458369765694 | etot = -185.460230840454 +941000 ekin = 18.3127771365279 | erot = 26.1340829522924 | epot = -228.605257427977 | etot = -184.158397339157 +942000 ekin = 18.4394261942677 | erot = 25.2374530821303 | epot = -228.698077294464 | etot = -185.021198018066 +943000 ekin = 18.2926042504087 | erot = 25.6259778525084 | epot = -228.714835650707 | etot = -184.796253547789 +944000 ekin = 18.1985428862211 | erot = 27.2944037574074 | epot = -228.856509809853 | etot = -183.363563166225 +945000 ekin = 18.5074415121775 | erot = 27.6142744599881 | epot = -229.209548154119 | etot = -183.087832181953 +946000 ekin = 19.2233115923275 | erot = 29.6826055408939 | epot = -229.700854946272 | etot = -180.79493781305 +947000 ekin = 19.2209049259883 | erot = 28.9510045058796 | epot = -230.298982034344 | etot = -182.127072602476 +948000 ekin = 19.7441291687864 | erot = 26.2906426684946 | epot = -230.779259933587 | etot = -184.744488096306 +949000 ekin = 19.4506543919674 | erot = 26.8808216821455 | epot = -231.059979079511 | etot = -184.728503005398 +950000 ekin = 20.1645638300332 | erot = 25.6765899295848 | epot = -231.255749555474 | etot = -185.414595795856 +951000 ekin = 20.6156032604793 | erot = 23.3780963018669 | epot = -231.363279926649 | etot = -187.369580364303 +952000 ekin = 20.397762898021 | erot = 21.9317814265749 | epot = -231.413145962119 | etot = -189.083601637523 +953000 ekin = 21.0736084801864 | erot = 21.1438497831439 | epot = -231.535497877041 | etot = -189.318039613711 +954000 ekin = 22.2970457335312 | erot = 21.8052778907762 | epot = -231.61117831621 | etot = -187.508854691902 +955000 ekin = 22.119368227684 | erot = 23.2345496019292 | epot = -231.828383029989 | etot = -186.474465200376 +956000 ekin = 21.4925632863079 | erot = 21.4930515028271 | epot = -232.064300377829 | etot = -189.078685588694 +957000 ekin = 20.8333682688634 | erot = 22.8032486196631 | epot = -232.190793202397 | etot = -188.554176313871 +958000 ekin = 19.8501740638794 | erot = 24.4089530073582 | epot = -232.249982663747 | etot = -187.990855592509 +959000 ekin = 19.2680019449165 | erot = 25.5054723395896 | epot = -232.152549289162 | etot = -187.379075004656 +960000 ekin = 19.7794915155661 | erot = 24.9916198272161 | epot = -231.918033034319 | etot = -187.146921691537 +961000 ekin = 19.2751025937535 | erot = 25.8738975860354 | epot = -231.741716385163 | etot = -186.592716205374 +962000 ekin = 19.5337863893408 | erot = 24.9356255276758 | epot = -231.55739577143 | etot = -187.087983854414 +963000 ekin = 18.9999723551409 | erot = 25.6087844134591 | epot = -231.447506108069 | etot = -186.838749339469 +964000 ekin = 18.8752847703513 | erot = 24.9133910089691 | epot = -231.338447218817 | etot = -187.549771439496 +965000 ekin = 19.291184662028 | erot = 26.9200173912746 | epot = -231.200004911496 | etot = -184.988802858193 +966000 ekin = 19.9923055028309 | erot = 23.6358047261547 | epot = -231.075767261895 | etot = -187.44765703291 +967000 ekin = 20.7057273743393 | erot = 22.5792578588179 | epot = -230.879832297065 | etot = -187.594847063908 +968000 ekin = 20.9571086143562 | erot = 20.068819571795 | epot = -230.940571243941 | etot = -189.914643057789 +969000 ekin = 21.1817427297271 | erot = 21.825570412089 | epot = -231.039838752312 | etot = -188.032525610496 +970000 ekin = 21.6764110888425 | erot = 18.6641228269477 | epot = -231.330833358017 | etot = -190.990299442226 +971000 ekin = 21.6293984081523 | erot = 20.4985343496002 | epot = -231.743853106541 | etot = -189.615920348789 +972000 ekin = 21.8321017334667 | erot = 24.1203627051505 | epot = -232.392520631785 | etot = -186.440056193167 +973000 ekin = 22.2085815332021 | erot = 23.693087815175 | epot = -232.912739470324 | etot = -187.011070121947 +974000 ekin = 23.847360088775 | erot = 24.6762793762862 | epot = -233.368044095902 | etot = -184.844404630841 +975000 ekin = 23.8772760481354 | erot = 23.8186315371493 | epot = -233.675813480515 | etot = -185.979905895231 +976000 ekin = 24.8508847684197 | erot = 25.4916104671426 | epot = -233.730386974331 | etot = -183.387891738769 +977000 ekin = 25.503947524416 | erot = 25.977795351237 | epot = -233.493574624629 | etot = -182.011831748976 +978000 ekin = 25.1301492488327 | erot = 23.6629990089568 | epot = -232.903591402815 | etot = -184.110443145025 +979000 ekin = 24.5159482950054 | erot = 23.0268756855837 | epot = -231.985954800605 | etot = -184.443130820016 +980000 ekin = 24.3566813412311 | erot = 22.1670075667718 | epot = -230.990647999228 | etot = -184.466959091225 +981000 ekin = 23.9671984077651 | erot = 21.1028376661039 | epot = -230.100691904619 | etot = -185.03065583075 +982000 ekin = 24.2014904181518 | erot = 21.766454128543 | epot = -229.357805757613 | etot = -183.389861210918 +983000 ekin = 24.7761393638494 | erot = 21.5867990158502 | epot = -228.528183005968 | etot = -182.165244626269 +984000 ekin = 24.762354593527 | erot = 20.3394309281687 | epot = -227.693626881489 | etot = -182.591841359793 +985000 ekin = 23.1046341904546 | erot = 20.4859555093025 | epot = -226.832364952595 | etot = -183.241775252838 +986000 ekin = 22.9917171657182 | erot = 19.6850542240413 | epot = -225.931729672514 | etot = -183.254958282755 +987000 ekin = 23.0807717247555 | erot = 18.7933780253197 | epot = -225.294914737568 | etot = -183.420764987493 +988000 ekin = 23.4666498858033 | erot = 18.3944401818207 | epot = -224.462201121502 | etot = -182.601111053878 +989000 ekin = 22.8294990773184 | erot = 18.3438283695259 | epot = -223.609265715967 | etot = -182.435938269123 +990000 ekin = 22.7066871299428 | erot = 18.5469186746782 | epot = -222.854303271458 | etot = -181.600697466837 +991000 ekin = 22.1383192479068 | erot = 18.4323256035066 | epot = -222.260388874341 | etot = -181.689744022928 +992000 ekin = 21.6825567231224 | erot = 17.8750037490483 | epot = -221.638206330132 | etot = -182.080645857962 +993000 ekin = 21.6468556176261 | erot = 19.5312645063955 | epot = -221.115778704445 | etot = -179.937658580423 +994000 ekin = 21.4467710605119 | erot = 22.8410951796741 | epot = -220.729552539755 | etot = -176.441686299569 +995000 ekin = 22.4071907674418 | erot = 20.5892070380571 | epot = -220.394740391854 | etot = -177.398342586355 +996000 ekin = 22.1528083326795 | erot = 20.104343598086 | epot = -220.236106067073 | etot = -177.978954136307 +997000 ekin = 21.4854485286746 | erot = 19.7617644517094 | epot = -220.302222594169 | etot = -179.055009613785 +998000 ekin = 22.1449863079611 | erot = 20.4384133517957 | epot = -220.780253661163 | etot = -178.196854001406 +999000 ekin = 22.5781778653751 | erot = 21.7041052467461 | epot = -221.511725171924 | etot = -177.229442059803 +1000000 ekin = 22.8867994582225 | erot = 20.7015166614267 | epot = -222.040127669769 | etot = -178.45181155012 + 1000000 307.12188 -227.88356 5.8434328 -199.15333 0.033370746 39304000 +Loop time of 85.9592 on 1 procs for 1000000 steps with 26 atoms + +Performance: 17.147 ns/day, 1.400 hours/ns, 11633.421 timesteps/s, 302.469 katom-step/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 | 75.127 | 75.127 | 75.127 | 0.0 | 87.40 +Bond | 1.8597 | 1.8597 | 1.8597 | 0.0 | 2.16 +Neigh | 0.023421 | 0.023421 | 0.023421 | 0.0 | 0.03 +Comm | 0.47775 | 0.47775 | 0.47775 | 0.0 | 0.56 +Output | 0.31455 | 0.31455 | 0.31455 | 0.0 | 0.37 +Modify | 7.8261 | 7.8261 | 7.8261 | 0.0 | 9.10 +Other | | 0.3311 | | | 0.39 + +Nlocal: 26 ave 26 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 301 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 ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:01:25 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.4 new file mode 100644 index 0000000000..4c158da526 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.4 @@ -0,0 +1,1234 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 4 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + 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 = 0.011 seconds + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # 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 * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, 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 48.03269686950012 (../comm.cpp:739) +0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 +Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 299.91159 -228.12763 5.3145589 -200.46358 0.037365999 39304000 +1000 ekin = 23.3890953137706 | erot = 19.6410994523669 | epot = -223.453852955672 | etot = -180.423658189535 +2000 ekin = 23.1636407259802 | erot = 21.3625588607293 | epot = -224.083184468805 | etot = -179.556984882096 +3000 ekin = 23.2806646382535 | erot = 22.5430917602388 | epot = -224.768803309422 | etot = -178.945046910929 +4000 ekin = 23.9982606831172 | erot = 23.3468002016785 | epot = -225.369139455231 | etot = -178.024078570435 +5000 ekin = 24.165831446691 | erot = 24.309309123119 | epot = -225.647777921139 | etot = -177.172637351329 +6000 ekin = 24.6463592700502 | erot = 24.0743926173796 | epot = -225.506791813463 | etot = -176.786039926033 +7000 ekin = 24.3535569942788 | erot = 23.7545459891526 | epot = -225.024405145301 | etot = -176.91630216187 +8000 ekin = 24.1086868814849 | erot = 22.0830265599649 | epot = -224.271997801092 | etot = -178.080284359642 +9000 ekin = 23.6657562363458 | erot = 23.1988592381777 | epot = -223.434572814547 | etot = -176.569957340023 +10000 ekin = 24.3232494642814 | erot = 24.4646190421148 | epot = -222.599352113837 | etot = -173.811483607441 +11000 ekin = 23.5151408185546 | erot = 24.7247948775442 | epot = -221.829445800186 | etot = -173.589510104087 +12000 ekin = 23.1685925031279 | erot = 24.5168702274895 | epot = -221.283446631497 | etot = -173.597983900879 +13000 ekin = 22.5542770265459 | erot = 23.5479562044803 | epot = -220.966648997482 | etot = -174.864415766456 +14000 ekin = 22.1812934517937 | erot = 22.8843950945786 | epot = -220.909390045146 | etot = -175.843701498774 +15000 ekin = 21.6910740763736 | erot = 20.1250177447006 | epot = -221.050686326242 | etot = -179.234594505167 +16000 ekin = 22.4093549284696 | erot = 20.736944453168 | epot = -221.640495388654 | etot = -178.494196007016 +17000 ekin = 22.679935542291 | erot = 20.1401904659941 | epot = -222.539917467256 | etot = -179.71979145897 +18000 ekin = 22.7533504972992 | erot = 22.7880003534203 | epot = -223.497938845177 | etot = -177.956587994457 +19000 ekin = 22.6910824257598 | erot = 22.6775801630857 | epot = -224.397974314829 | etot = -179.029311725984 +20000 ekin = 22.4764122530343 | erot = 23.7180217709408 | epot = -225.277618576532 | etot = -179.083184552557 +21000 ekin = 22.3910995469036 | erot = 23.2739103814922 | epot = -226.054371546779 | etot = -180.389361618383 +22000 ekin = 22.7568179157572 | erot = 22.0747817368078 | epot = -226.677846442693 | etot = -181.846246790128 +23000 ekin = 23.0388332875658 | erot = 21.0371096765612 | epot = -226.873115293642 | etot = -182.797172329515 +24000 ekin = 22.9280961752663 | erot = 20.7369981826367 | epot = -226.863624686001 | etot = -183.198530328098 +25000 ekin = 23.1552675069494 | erot = 22.7089539602996 | epot = -226.603802406831 | etot = -180.739580939582 +26000 ekin = 23.1603034696877 | erot = 24.1226336440568 | epot = -226.15389780062 | etot = -178.870960686875 +27000 ekin = 22.8639956982148 | erot = 24.9308927260679 | epot = -225.734799028865 | etot = -177.939910604582 +28000 ekin = 22.8686406093792 | erot = 24.6702817199638 | epot = -225.404399605183 | etot = -177.865477275841 +29000 ekin = 22.7329708724114 | erot = 24.8206803603672 | epot = -225.288544762221 | etot = -177.734893529442 +30000 ekin = 23.2224697595134 | erot = 24.1186993911772 | epot = -225.281641810783 | etot = -177.940472660093 +31000 ekin = 23.2116217901824 | erot = 21.2110758669747 | epot = -225.379848736762 | etot = -180.957151079605 +32000 ekin = 22.6705345674289 | erot = 21.1222567836579 | epot = -225.626990597972 | etot = -181.834199246885 +33000 ekin = 22.5742554775595 | erot = 23.8115179286177 | epot = -226.196557922731 | etot = -179.810784516554 +34000 ekin = 22.4811628913946 | erot = 23.1703307206031 | epot = -227.132725939902 | etot = -181.481232327904 +35000 ekin = 22.1305128996843 | erot = 21.7768358380573 | epot = -228.241546350004 | etot = -184.334197612262 +36000 ekin = 22.3064371288266 | erot = 23.6090073902907 | epot = -229.291792709837 | etot = -183.37634819072 +37000 ekin = 22.7954030625747 | erot = 26.5244949994173 | epot = -230.44896109423 | etot = -181.129063032238 +38000 ekin = 22.021936313581 | erot = 28.7809192800672 | epot = -231.527472091849 | etot = -180.724616498201 +39000 ekin = 21.4311061995551 | erot = 30.0076463982257 | epot = -232.292567603581 | etot = -180.8538150058 +40000 ekin = 22.1961102532617 | erot = 28.4384036307401 | epot = -232.768624821777 | etot = -182.134110937775 +41000 ekin = 22.1632663233095 | erot = 27.8241627319402 | epot = -232.914504546317 | etot = -182.927075491067 +42000 ekin = 21.1410868775786 | erot = 26.870218141795 | epot = -232.876921131849 | etot = -184.865616112475 +43000 ekin = 21.3077823999456 | erot = 29.4997981842649 | epot = -232.609490543326 | etot = -181.801909959116 +44000 ekin = 21.0347661835417 | erot = 30.6694367820553 | epot = -232.102541009681 | etot = -180.398338044084 +45000 ekin = 20.0324931780768 | erot = 31.6373084224142 | epot = -231.359075571458 | etot = -179.689273970967 +46000 ekin = 19.8601076626959 | erot = 27.6516450222689 | epot = -230.481472443215 | etot = -182.96971975825 +47000 ekin = 19.9409510348244 | erot = 24.2746077209965 | epot = -229.669745177728 | etot = -185.454186421907 +48000 ekin = 20.2692406564663 | erot = 24.1549347770059 | epot = -228.892944669037 | etot = -184.468769235565 +49000 ekin = 19.7308285932956 | erot = 25.0778897556889 | epot = -228.04425642055 | etot = -183.235538071566 +50000 ekin = 19.5156647106263 | erot = 22.9395420283448 | epot = -227.011157830413 | etot = -184.555951091442 +51000 ekin = 19.6024948282074 | erot = 24.0313890926859 | epot = -226.023373255268 | etot = -182.389489334375 +52000 ekin = 19.8286591378852 | erot = 22.0208354730768 | epot = -225.032119343055 | etot = -183.182624732093 +53000 ekin = 19.3575981919063 | erot = 22.7897166177213 | epot = -224.158699287711 | etot = -182.011384478083 +54000 ekin = 19.597311059818 | erot = 23.0278186836853 | epot = -223.146432587169 | etot = -180.521302843666 +55000 ekin = 19.3207453743081 | erot = 22.0468752508626 | epot = -222.056416747158 | etot = -180.688796121987 +56000 ekin = 18.9770983953914 | erot = 20.6896918925267 | epot = -221.097322814135 | etot = -181.430532526217 +57000 ekin = 19.2291543150894 | erot = 18.2138179116051 | epot = -220.326696880738 | etot = -182.883724654043 +58000 ekin = 19.7989002082911 | erot = 17.8570481045562 | epot = -219.66066516308 | etot = -182.004716850233 +59000 ekin = 20.1354893580566 | erot = 18.0275449356124 | epot = -219.109861890285 | etot = -180.946827596616 +60000 ekin = 20.1400165937336 | erot = 16.7164726976129 | epot = -218.497904222289 | etot = -181.641414930942 +61000 ekin = 20.4228706753348 | erot = 15.3375065644544 | epot = -217.960810097484 | etot = -182.200432857695 +62000 ekin = 20.1686520767929 | erot = 14.8244535971852 | epot = -217.555103496147 | etot = -182.561997822169 +63000 ekin = 19.311066891783 | erot = 16.0064319386931 | epot = -217.355843552053 | etot = -182.038344721576 +64000 ekin = 18.6500742611855 | erot = 16.7733280191606 | epot = -217.424263371911 | etot = -182.000861091564 +65000 ekin = 18.4635153424261 | erot = 17.7526461844363 | epot = -217.607200736113 | etot = -181.391039209251 +66000 ekin = 18.0355770665484 | erot = 17.7854478795887 | epot = -217.893635735966 | etot = -182.072610789828 +67000 ekin = 18.7683164596081 | erot = 19.080252052141 | epot = -218.398035038712 | etot = -180.549466526963 +68000 ekin = 19.5633237463074 | erot = 19.5360521825708 | epot = -219.279673886377 | etot = -180.180297957499 +69000 ekin = 20.2188862219853 | erot = 20.833043152936 | epot = -220.282200151711 | etot = -179.23027077679 +70000 ekin = 20.9970230548361 | erot = 19.0573782912758 | epot = -221.465010968187 | etot = -181.410609622075 +71000 ekin = 22.2151160410886 | erot = 18.5722600954372 | epot = -222.617922299482 | etot = -181.830546162956 +72000 ekin = 23.0812082679138 | erot = 20.9554395379592 | epot = -224.077548221027 | etot = -180.040900415154 +73000 ekin = 24.1112874481562 | erot = 21.3307333887604 | epot = -225.657040151954 | etot = -180.215019315038 +74000 ekin = 25.1420377195353 | erot = 21.9350931527228 | epot = -226.775976258114 | etot = -179.698845385856 +75000 ekin = 25.4905080277013 | erot = 20.8716474966583 | epot = -227.44994158467 | etot = -181.087786060311 +76000 ekin = 26.1889777417351 | erot = 18.9373050893096 | epot = -227.905073960386 | etot = -182.778791129342 +77000 ekin = 26.6309013716286 | erot = 19.5714794491311 | epot = -228.081005377953 | etot = -181.878624557193 +78000 ekin = 27.3057147200393 | erot = 19.5248231586005 | epot = -228.040153322525 | etot = -181.209615443886 +79000 ekin = 28.2640662888057 | erot = 20.2680283946488 | epot = -227.894218120703 | etot = -179.362123437249 +80000 ekin = 28.8799414765843 | erot = 21.2755780503219 | epot = -227.426549194774 | etot = -177.271029667868 +81000 ekin = 28.0858484625652 | erot = 21.7656751298647 | epot = -226.837288216447 | etot = -176.985764624017 +82000 ekin = 27.5576739603813 | erot = 21.5235335244366 | epot = -226.257098694314 | etot = -177.175891209496 +83000 ekin = 27.0556891289388 | erot = 22.6329456874458 | epot = -225.705589513145 | etot = -176.01695469676 +84000 ekin = 26.940061932639 | erot = 22.4076039984471 | epot = -225.381193301861 | etot = -176.033527370774 +85000 ekin = 26.525652465447 | erot = 24.4523763465308 | epot = -225.328349372335 | etot = -174.350320560357 +86000 ekin = 26.2488146649899 | erot = 24.9404486230819 | epot = -225.600551034373 | etot = -174.411287746301 +87000 ekin = 25.8921444638997 | erot = 23.8549898140682 | epot = -225.944879311363 | etot = -176.197745033396 +88000 ekin = 26.2103045690956 | erot = 23.1783147432123 | epot = -226.027774274625 | etot = -176.639154962317 +89000 ekin = 25.9835312219869 | erot = 24.2571523005165 | epot = -225.843728416076 | etot = -175.603044893573 +90000 ekin = 25.0784166533943 | erot = 23.6606895366222 | epot = -225.518913230511 | etot = -176.779807040494 +91000 ekin = 25.1550989963772 | erot = 24.611658714882 | epot = -225.044629759836 | etot = -175.277872048577 +92000 ekin = 24.6322805735348 | erot = 23.0482358024938 | epot = -224.419349930751 | etot = -176.738833554722 +93000 ekin = 24.180459234874 | erot = 20.7592927466895 | epot = -223.586212452689 | etot = -178.646460471126 +94000 ekin = 22.9793960468067 | erot = 20.9605947384726 | epot = -222.799813856714 | etot = -178.859823071435 +95000 ekin = 22.0929244299446 | erot = 22.3265647171473 | epot = -222.029129765178 | etot = -177.609640618086 +96000 ekin = 21.7264489643602 | erot = 21.1719809671405 | epot = -221.221631774717 | etot = -178.323201843216 +97000 ekin = 21.4220036658247 | erot = 21.3543994979149 | epot = -220.52548534737 | etot = -177.74908218363 +98000 ekin = 20.0618032599352 | erot = 22.5876428184093 | epot = -219.923872605452 | etot = -177.274426527108 +99000 ekin = 19.3288174724157 | erot = 23.7511671518151 | epot = -219.367088850842 | etot = -176.287104226611 +100000 ekin = 18.4832594748416 | erot = 23.1505163286733 | epot = -218.93835041027 | etot = -177.304574606755 +101000 ekin = 18.2036045057376 | erot = 23.4110434093513 | epot = -218.810174271335 | etot = -177.195526356247 +102000 ekin = 19.1822681980068 | erot = 24.5380584864956 | epot = -219.20692211123 | etot = -175.486595426727 +103000 ekin = 19.6432797836894 | erot = 24.6590917201035 | epot = -219.897839906815 | etot = -175.595468403022 +104000 ekin = 20.1705942940374 | erot = 24.5511248426482 | epot = -220.691524456858 | etot = -175.969805320173 +105000 ekin = 20.4521236023122 | erot = 24.9947804545851 | epot = -221.484673188626 | etot = -176.037769131728 +106000 ekin = 20.2290985098953 | erot = 27.3725689281464 | epot = -222.355241194015 | etot = -174.753573755973 +107000 ekin = 20.8434847834034 | erot = 26.3604100874063 | epot = -223.150037642897 | etot = -175.946142772087 +108000 ekin = 21.412418363854 | erot = 28.2162878060305 | epot = -223.460424862129 | etot = -173.831718692244 +109000 ekin = 21.4548274110363 | erot = 30.3230159735583 | epot = -223.240254565236 | etot = -171.462411180641 +110000 ekin = 21.0213729404218 | erot = 29.3710550207835 | epot = -222.579286542226 | etot = -172.186858581021 +111000 ekin = 20.9967841720846 | erot = 26.7618200853704 | epot = -221.876250793147 | etot = -174.117646535692 +112000 ekin = 21.7067956747879 | erot = 24.9536304481639 | epot = -221.394505355036 | etot = -174.734079232084 +113000 ekin = 21.4580535818318 | erot = 22.7691051824902 | epot = -221.519820597203 | etot = -177.292661832881 +114000 ekin = 22.2538283177252 | erot = 22.1731381215523 | epot = -221.687750534437 | etot = -177.260784095159 +115000 ekin = 22.7396594344901 | erot = 20.8608644375928 | epot = -222.152243091207 | etot = -178.551719219124 +116000 ekin = 24.1978150545115 | erot = 21.3688456685818 | epot = -222.980866690549 | etot = -177.414205967455 +117000 ekin = 25.4933258533643 | erot = 22.6030027739669 | epot = -224.127289238825 | etot = -176.030960611493 +118000 ekin = 26.5632696276086 | erot = 22.5348729995318 | epot = -225.275605356332 | etot = -176.177462729191 +119000 ekin = 27.3565904118111 | erot = 23.0690511978526 | epot = -226.447636503629 | etot = -176.021994893965 +120000 ekin = 29.3515149477993 | erot = 22.9538643517138 | epot = -227.384133540075 | etot = -175.078754240562 +121000 ekin = 30.5981861627602 | erot = 24.0718786854702 | epot = -228.0863722092 | etot = -173.416307360969 +122000 ekin = 30.8337076451186 | erot = 21.5728983486705 | epot = -228.574513811433 | etot = -176.167907817644 +123000 ekin = 31.5034781314849 | erot = 24.7369743163131 | epot = -228.825132694326 | etot = -172.584680246528 +124000 ekin = 32.5012268554423 | erot = 22.3540490361114 | epot = -229.031726697549 | etot = -174.176450805995 +125000 ekin = 32.7837623568763 | erot = 21.6390695988794 | epot = -229.355357070393 | etot = -174.932525114638 +126000 ekin = 34.6524233539235 | erot = 20.8886638576163 | epot = -229.754016136603 | etot = -174.212928925063 +127000 ekin = 34.0859583483566 | erot = 20.87571356796 | epot = -230.186745529299 | etot = -175.225073612982 +128000 ekin = 33.3654002002854 | erot = 17.8696662885262 | epot = -230.452008826877 | etot = -179.216942338065 +129000 ekin = 32.879700171019 | erot = 20.1227819588362 | epot = -230.66738519366 | etot = -177.664903063805 +130000 ekin = 32.5779755655807 | erot = 22.5079760785794 | epot = -230.755161253226 | etot = -175.669209609066 +131000 ekin = 32.0009253066221 | erot = 23.4002695617563 | epot = -230.587415910688 | etot = -175.186221042309 +132000 ekin = 30.6104507658518 | erot = 23.2152891369288 | epot = -230.187009153994 | etot = -176.361269251214 +133000 ekin = 30.0801055500021 | erot = 24.89872490236 | epot = -229.502463574013 | etot = -174.523633121651 +134000 ekin = 29.5703478432003 | erot = 25.5419443422135 | epot = -228.376328698803 | etot = -173.264036513389 +135000 ekin = 27.8494638285662 | erot = 22.1463271581356 | epot = -226.796614760718 | etot = -176.800823774016 +136000 ekin = 26.7413064146633 | erot = 24.9789465866713 | epot = -225.063840059921 | etot = -173.343587058586 +137000 ekin = 25.6957193105053 | erot = 20.7412156523377 | epot = -223.397630735845 | etot = -176.960695773002 +138000 ekin = 23.6295036307194 | erot = 22.156062146465 | epot = -221.790362287186 | etot = -176.004796510002 +139000 ekin = 21.3906159765428 | erot = 21.7146099871639 | epot = -220.250844850201 | etot = -177.145618886495 +140000 ekin = 20.4985795938428 | erot = 20.8528672558468 | epot = -218.909318457139 | etot = -177.557871607449 +141000 ekin = 20.0359949166403 | erot = 21.2802479225099 | epot = -217.577251694951 | etot = -176.261008855801 +142000 ekin = 18.9631892259955 | erot = 19.8482921778254 | epot = -216.554661187853 | etot = -177.743179784032 +143000 ekin = 18.9783976628076 | erot = 21.2354711831475 | epot = -215.943444643249 | etot = -175.729575797294 +144000 ekin = 18.3622731665631 | erot = 20.8806330220523 | epot = -215.526530561429 | etot = -176.283624372814 +145000 ekin = 18.3633778590725 | erot = 20.9808337178454 | epot = -215.141180064732 | etot = -175.796968487814 +146000 ekin = 18.0030641174453 | erot = 20.1144458830263 | epot = -215.132079230415 | etot = -177.014569229944 +147000 ekin = 18.1301824506837 | erot = 20.0682713533626 | epot = -215.558128457865 | etot = -177.359674653818 +148000 ekin = 18.7692583084233 | erot = 18.7526905862527 | epot = -216.118789082644 | etot = -178.596840187968 +149000 ekin = 18.9701199796348 | erot = 21.3459169858944 | epot = -216.705869035682 | etot = -176.389832070152 +150000 ekin = 19.1460230366766 | erot = 22.9728862104556 | epot = -217.097167008501 | etot = -174.978257761369 +151000 ekin = 19.9232401081762 | erot = 20.8260224389232 | epot = -217.485240320698 | etot = -176.735977773599 +152000 ekin = 20.1824516077178 | erot = 20.0237977742153 | epot = -217.959645068293 | etot = -177.75339568636 +153000 ekin = 21.0207460333017 | erot = 21.268492565156 | epot = -218.612718008189 | etot = -176.323479409731 +154000 ekin = 22.534961994461 | erot = 20.9919099903807 | epot = -219.177409254363 | etot = -175.650537269521 +155000 ekin = 22.8618213684381 | erot = 19.5692643142745 | epot = -219.570021303563 | etot = -177.138935620851 +156000 ekin = 23.1051643701801 | erot = 16.4296764652247 | epot = -219.703156446911 | etot = -180.168315611506 +157000 ekin = 23.2429556198953 | erot = 18.0924487652884 | epot = -219.692327251345 | etot = -178.356922866161 +158000 ekin = 23.0355467188289 | erot = 18.2828932149397 | epot = -219.48465834254 | etot = -178.166218408772 +159000 ekin = 23.1050695121227 | erot = 16.2275027241546 | epot = -219.231547257504 | etot = -179.898975021227 +160000 ekin = 22.7521851912413 | erot = 16.6417481664669 | epot = -219.073812974093 | etot = -179.679879616385 +161000 ekin = 23.2701284387811 | erot = 17.0428745048628 | epot = -218.662884465419 | etot = -178.349881521775 +162000 ekin = 23.4520460412958 | erot = 19.2723698795182 | epot = -218.246057424873 | etot = -175.521641504059 +163000 ekin = 23.689441669341 | erot = 16.1416805717479 | epot = -218.038571722494 | etot = -178.207449481405 +164000 ekin = 23.3619421025109 | erot = 18.22708784978 | epot = -218.093772102733 | etot = -176.504742150442 +165000 ekin = 23.8064702087761 | erot = 19.6627695131554 | epot = -218.432017549968 | etot = -174.962777828037 +166000 ekin = 24.0139008081603 | erot = 20.0731418226024 | epot = -219.005861365541 | etot = -174.918818734778 +167000 ekin = 24.0624950654638 | erot = 20.9748981844942 | epot = -219.683607499488 | etot = -174.64621424953 +168000 ekin = 23.9376600547935 | erot = 20.1285243447132 | epot = -220.420457921599 | etot = -176.354273522093 +169000 ekin = 23.5298927322548 | erot = 20.2068282573737 | epot = -221.313567545343 | etot = -177.576846555714 +170000 ekin = 23.7768907445282 | erot = 21.2771123646888 | epot = -222.337207228985 | etot = -177.283204119768 +171000 ekin = 24.1370595671943 | erot = 23.097407978718 | epot = -223.5506470736 | etot = -176.316179527688 +172000 ekin = 24.4668786543479 | erot = 25.3209673144829 | epot = -224.697775116656 | etot = -174.909929147825 +173000 ekin = 24.6123421907483 | erot = 25.55710330111 | epot = -225.927114756503 | etot = -175.757669264645 +174000 ekin = 24.1184603587473 | erot = 26.344734075088 | epot = -227.192870039681 | etot = -176.729675605846 +175000 ekin = 24.6198790665726 | erot = 26.2179225737243 | epot = -228.430613666214 | etot = -177.592812025917 +176000 ekin = 24.6885745323025 | erot = 25.3760086033795 | epot = -229.590489142521 | etot = -179.525906006839 +177000 ekin = 25.8487289680921 | erot = 27.3473459150405 | epot = -230.512099208118 | etot = -177.316024324985 +178000 ekin = 25.7936599135358 | erot = 26.8557059905942 | epot = -231.146460411413 | etot = -178.497094507283 +179000 ekin = 26.1888961667669 | erot = 29.1002089068839 | epot = -231.411675557269 | etot = -176.122570483618 +180000 ekin = 26.0135600090731 | erot = 27.5817576880658 | epot = -231.273797896987 | etot = -177.678480199848 +181000 ekin = 26.2264624864677 | erot = 25.4290614265803 | epot = -230.913442560937 | etot = -179.257918647889 +182000 ekin = 26.1398552438982 | erot = 24.0809599689769 | epot = -230.511696027826 | etot = -180.290880814951 +183000 ekin = 26.1556145401761 | erot = 24.0766924985731 | epot = -229.818266971064 | etot = -179.585959932315 +184000 ekin = 27.3086871074633 | erot = 24.4288359228746 | epot = -228.839517782805 | etot = -177.101994752467 +185000 ekin = 27.4898787585441 | erot = 24.7938482452323 | epot = -227.666559851805 | etot = -175.382832848029 +186000 ekin = 27.3328782862148 | erot = 22.6658429472471 | epot = -226.350890551421 | etot = -176.352169317959 +187000 ekin = 26.7948174814632 | erot = 22.6470038181953 | epot = -225.081289232844 | etot = -175.639467933186 +188000 ekin = 27.8723845439341 | erot = 23.5234220005291 | epot = -223.908358510605 | etot = -172.512551966142 +189000 ekin = 28.1601880311353 | erot = 23.7261081823951 | epot = -222.800556775815 | etot = -170.914260562285 +190000 ekin = 28.0281791381836 | erot = 22.4495336007974 | epot = -221.746357664621 | etot = -171.26864492564 +191000 ekin = 28.3968994364094 | erot = 24.5513031073085 | epot = -220.887175628872 | etot = -167.938973085154 +192000 ekin = 27.7855852746761 | erot = 25.7678221031458 | epot = -220.147377425492 | etot = -166.59397004767 +193000 ekin = 27.0653969351198 | erot = 26.0797976416142 | epot = -219.448938305435 | etot = -166.303743728701 +194000 ekin = 26.591886956892 | erot = 27.2559987926336 | epot = -218.866818380032 | etot = -165.018932630506 +195000 ekin = 25.3875760139297 | erot = 30.4658402325932 | epot = -218.624921486327 | etot = -162.771505239804 +196000 ekin = 25.2698426080245 | erot = 29.5251795522301 | epot = -218.561614102179 | etot = -163.766591941925 +197000 ekin = 24.2903229144824 | erot = 31.8288244412473 | epot = -218.729796870422 | etot = -162.610649514693 +198000 ekin = 23.7276722827683 | erot = 32.0454149389688 | epot = -218.941804941586 | etot = -163.168717719849 +199000 ekin = 23.8463467560116 | erot = 31.965616978649 | epot = -219.185182684789 | etot = -163.373218950129 +200000 ekin = 23.3466100334222 | erot = 29.1399528434376 | epot = -219.23796368071 | etot = -166.75140080385 +201000 ekin = 22.7487917233094 | erot = 25.7244975420237 | epot = -219.090866114478 | etot = -170.617576849145 +202000 ekin = 22.1721332597989 | erot = 26.1511956277664 | epot = -218.778552074906 | etot = -170.455223187341 +203000 ekin = 21.7181344250325 | erot = 26.0871722320545 | epot = -218.390435495582 | etot = -170.585128838495 +204000 ekin = 21.0376564690026 | erot = 25.6226947809704 | epot = -218.05720217283 | etot = -171.396850922857 +205000 ekin = 20.7302702694838 | erot = 24.1599304176471 | epot = -217.801704730261 | etot = -172.91150404313 +206000 ekin = 21.3382716889647 | erot = 25.5578466968796 | epot = -217.705513220694 | etot = -170.80939483485 +207000 ekin = 21.929943769803 | erot = 24.3043622352602 | epot = -217.500606803152 | etot = -171.266300798088 +208000 ekin = 22.3703602648222 | erot = 23.8138985281345 | epot = -217.448247660947 | etot = -171.263988867991 +209000 ekin = 22.8322135815925 | erot = 24.3154754235774 | epot = -217.780621512497 | etot = -170.632932507327 +210000 ekin = 23.531458296701 | erot = 24.1781224892903 | epot = -218.426497805566 | etot = -170.716917019575 +211000 ekin = 24.3108042780204 | erot = 23.8117896585318 | epot = -219.237721464183 | etot = -171.115127527631 +212000 ekin = 25.5498843003363 | erot = 26.3148102829016 | epot = -220.148368449074 | etot = -168.283673865837 +213000 ekin = 26.7904826379273 | erot = 27.2908991135753 | epot = -221.046804647224 | etot = -166.965422895721 +214000 ekin = 27.9221149858574 | erot = 28.825031948947 | epot = -222.018023522183 | etot = -165.270876587378 +215000 ekin = 29.7060783522062 | erot = 26.6259095075768 | epot = -223.029189042779 | etot = -166.697201182996 +216000 ekin = 30.8166996672947 | erot = 27.4426017797676 | epot = -223.860903452266 | etot = -165.601602005203 +217000 ekin = 32.1062758748256 | erot = 28.480190382591 | epot = -224.420307416779 | etot = -163.833841159362 +218000 ekin = 34.0231354353329 | erot = 28.0396432492363 | epot = -224.762754873132 | etot = -162.699976188563 +219000 ekin = 35.0935147430151 | erot = 27.3420247123898 | epot = -224.844267242182 | etot = -162.408727786777 +220000 ekin = 36.6903483012276 | erot = 26.4046555014058 | epot = -224.674345925857 | etot = -161.579342123224 +221000 ekin = 37.0162358447748 | erot = 27.0644284813825 | epot = -224.294474180674 | etot = -160.213809854517 +222000 ekin = 37.2286352786866 | erot = 29.6452455867393 | epot = -223.646643282534 | etot = -156.772762417109 +223000 ekin = 37.1371706719775 | erot = 29.0338627066246 | epot = -223.02426705627 | etot = -156.853233677668 +224000 ekin = 37.7973687387399 | erot = 29.5349839686757 | epot = -222.452854546985 | etot = -155.120501839569 +225000 ekin = 37.8069973966967 | erot = 29.6422173132561 | epot = -221.948475640134 | etot = -154.499260930181 +226000 ekin = 37.3773991674874 | erot = 28.09605253081 | epot = -221.560990142565 | etot = -156.087538444267 +227000 ekin = 37.527755930331 | erot = 27.6808541221468 | epot = -221.483330512065 | etot = -156.274720459587 +228000 ekin = 38.4470067960778 | erot = 27.8146638288223 | epot = -221.276464510559 | etot = -155.014793885659 +229000 ekin = 39.1836147193506 | erot = 25.70095638706 | epot = -220.76463229751 | etot = -155.880061191099 +230000 ekin = 38.098964797451 | erot = 24.8377609072553 | epot = -219.990046626182 | etot = -157.053320921476 +231000 ekin = 36.1669798709402 | erot = 24.8108260069157 | epot = -219.186001203482 | etot = -158.208195325626 +232000 ekin = 36.2198119684192 | erot = 23.4065079338759 | epot = -218.360141683673 | etot = -158.733821781378 +233000 ekin = 34.9532458569289 | erot = 23.2139515607483 | epot = -217.384236817587 | etot = -159.21703939991 +234000 ekin = 33.7585177506638 | erot = 23.2139271576215 | epot = -216.590184561824 | etot = -159.617739653539 +235000 ekin = 32.5335134532386 | erot = 20.9776329357582 | epot = -215.733671699105 | etot = -162.222525310108 +236000 ekin = 31.2185234875872 | erot = 19.9753628972515 | epot = -214.975828378577 | etot = -163.781941993739 +237000 ekin = 30.4570685291383 | erot = 20.3543664256712 | epot = -214.499912868784 | etot = -163.688477913975 +238000 ekin = 30.2614586325617 | erot = 21.1886832898794 | epot = -214.361693708507 | etot = -162.911551786066 +239000 ekin = 30.4636237840023 | erot = 21.5186095678481 | epot = -214.441235319161 | etot = -162.459001967311 +240000 ekin = 30.1210218817714 | erot = 22.9784100820642 | epot = -214.858237469049 | etot = -161.758805505214 +241000 ekin = 30.3658666076425 | erot = 21.7261951348677 | epot = -215.434563747826 | etot = -163.342502005316 +242000 ekin = 31.3867694338899 | erot = 23.9153977300584 | epot = -216.072635834797 | etot = -160.770468670849 +243000 ekin = 31.1900708118743 | erot = 26.6273701728334 | epot = -216.694600313578 | etot = -158.877159328871 +244000 ekin = 31.1564882281032 | erot = 25.7058049551927 | epot = -217.265423330916 | etot = -160.40313014762 +245000 ekin = 32.4795705887834 | erot = 24.8995064535899 | epot = -217.720460688445 | etot = -160.341383646071 +246000 ekin = 32.872022647284 | erot = 22.333159106545 | epot = -218.061658138483 | etot = -162.856476384654 +247000 ekin = 33.4284260628809 | erot = 24.7591927551794 | epot = -218.263367004162 | etot = -160.075748186102 +248000 ekin = 32.4614988934282 | erot = 23.8539156460749 | epot = -218.302805394426 | etot = -161.987390854923 +249000 ekin = 32.1756176499451 | erot = 23.8767681339002 | epot = -218.304065910381 | etot = -162.251680126536 +250000 ekin = 32.2198888158387 | erot = 22.8375122406138 | epot = -218.144356419904 | etot = -163.086955363451 +251000 ekin = 32.3333741154669 | erot = 22.2973676925259 | epot = -217.820854022814 | etot = -163.190112214821 +252000 ekin = 32.6075392448557 | erot = 23.4769293692233 | epot = -217.429569515478 | etot = -161.345100901399 +253000 ekin = 32.4971688738337 | erot = 24.3030528043931 | epot = -216.984279947662 | etot = -160.184058269435 +254000 ekin = 31.8923138747249 | erot = 24.1415429248736 | epot = -216.529032269096 | etot = -160.495175469498 +255000 ekin = 31.4024206135883 | erot = 23.8129962675095 | epot = -216.108885088425 | etot = -160.893468207327 +256000 ekin = 31.4668964539727 | erot = 25.1555403914743 | epot = -215.777158729505 | etot = -159.154721884058 +257000 ekin = 30.1578271181182 | erot = 25.2224232604804 | epot = -215.398717214095 | etot = -160.018466835496 +258000 ekin = 30.052285311838 | erot = 25.7673281945382 | epot = -215.003795923615 | etot = -159.184182417239 +259000 ekin = 28.790005223663 | erot = 25.9071617879885 | epot = -214.672294871174 | etot = -159.975127859522 +260000 ekin = 28.824260164679 | erot = 25.3762394651934 | epot = -214.438705752551 | etot = -160.238206122679 +261000 ekin = 28.4516249893281 | erot = 24.3935835063456 | epot = -214.056107967132 | etot = -161.210899471458 +262000 ekin = 27.8087703289653 | erot = 22.2360995417882 | epot = -213.52238610892 | etot = -163.477516238166 +263000 ekin = 27.2988805169285 | erot = 22.3316425638774 | epot = -213.209725671803 | etot = -163.579202590997 +264000 ekin = 27.7705600653735 | erot = 23.2743633836993 | epot = -213.047162146333 | etot = -162.00223869726 +265000 ekin = 27.8709800491321 | erot = 23.5211350737156 | epot = -212.86511367636 | etot = -161.472998553512 +266000 ekin = 27.9918135619683 | erot = 23.7232253135648 | epot = -212.641590093523 | etot = -160.92655121799 +267000 ekin = 28.5234357395516 | erot = 24.0561346062967 | epot = -212.474716645669 | etot = -159.895146299821 +268000 ekin = 28.870687215238 | erot = 23.8306167734046 | epot = -212.508203135534 | etot = -159.806899146891 +269000 ekin = 29.2607991052743 | erot = 24.1133194421955 | epot = -212.537028623626 | etot = -159.162910076156 +270000 ekin = 28.5296269979822 | erot = 25.8732554655093 | epot = -212.31029476064 | etot = -157.907412297149 +271000 ekin = 28.9212541346642 | erot = 22.4473820635914 | epot = -212.324230216607 | etot = -160.955594018351 +272000 ekin = 29.6765055230995 | erot = 25.0261431612911 | epot = -212.625998104986 | etot = -157.923349420595 +273000 ekin = 29.7746844908601 | erot = 24.8432699221532 | epot = -212.915298586345 | etot = -158.297344173332 +274000 ekin = 29.9742743190805 | erot = 24.1999136810544 | epot = -213.041688653029 | etot = -158.867500652894 +275000 ekin = 29.5940338177725 | erot = 25.4819616152138 | epot = -213.067492330014 | etot = -157.991496897028 +276000 ekin = 30.2832320515794 | erot = 24.0723230457662 | epot = -213.253118366949 | etot = -158.897563269603 +277000 ekin = 30.4700966177081 | erot = 23.2212292830064 | epot = -213.621019589182 | etot = -159.929693688468 +278000 ekin = 30.67056507496 | erot = 24.4631770981652 | epot = -214.132222700305 | etot = -158.99848052718 +279000 ekin = 30.6357169264609 | erot = 19.8864866789268 | epot = -214.377025145056 | etot = -163.854821539669 +280000 ekin = 30.6259905609972 | erot = 18.665780487499 | epot = -214.4335387873 | etot = -165.141767738804 +281000 ekin = 30.5241190789795 | erot = 17.9408431561163 | epot = -214.446974019773 | etot = -165.982011784677 +282000 ekin = 30.2531856243418 | erot = 16.5789274482122 | epot = -214.432453220479 | etot = -167.600340147925 +283000 ekin = 29.4314819022737 | erot = 14.9978652258759 | epot = -214.684414044695 | etot = -170.255066916545 +284000 ekin = 30.4463102919895 | erot = 13.9713280303416 | epot = -215.084928089016 | etot = -170.667289766685 +285000 ekin = 31.0787017394374 | erot = 14.4465786715638 | epot = -215.631231905545 | etot = -170.105951494544 +286000 ekin = 31.1520316133396 | erot = 14.4930799914547 | epot = -216.300770408183 | etot = -170.655658803388 +287000 ekin = 32.351781766203 | erot = 16.6989745946407 | epot = -216.963878558876 | etot = -167.913122198032 +288000 ekin = 33.005541771032 | erot = 18.134215920469 | epot = -217.673454635531 | etot = -166.53369694403 +289000 ekin = 31.8618589209554 | erot = 18.4772719583004 | epot = -218.379723064086 | etot = -168.04059218483 +290000 ekin = 31.8344575426835 | erot = 19.7422352431296 | epot = -219.065973771903 | etot = -167.48928098609 +291000 ekin = 31.9518185930539 | erot = 20.621627266815 | epot = -219.570480405878 | etot = -166.997034546009 +292000 ekin = 32.6439243188648 | erot = 22.5302835108441 | epot = -219.892967757819 | etot = -164.71875992811 +293000 ekin = 31.4829450686937 | erot = 21.3316743728505 | epot = -219.958047969435 | etot = -167.143428527891 +294000 ekin = 31.6375180782201 | erot = 21.238624328018 | epot = -219.885582904306 | etot = -167.009440498068 +295000 ekin = 31.0253762184145 | erot = 22.4882784169501 | epot = -219.814823672917 | etot = -166.301169037553 +296000 ekin = 30.8124492018732 | erot = 21.713403837488 | epot = -219.710246306785 | etot = -167.184393267424 +297000 ekin = 30.6962957393053 | erot = 21.2387002912486 | epot = -219.446213938046 | etot = -167.511217907492 +298000 ekin = 30.2751045254072 | erot = 21.2588516620972 | epot = -219.069662492538 | etot = -167.535706305033 +299000 ekin = 30.2654549878554 | erot = 19.9050587659481 | epot = -218.83938043646 | etot = -168.668866682656 +300000 ekin = 30.0162960943798 | erot = 22.3467328364631 | epot = -218.595337871123 | etot = -166.232308940281 +301000 ekin = 29.6491535845194 | erot = 19.8418961043971 | epot = -218.642810229095 | etot = -169.151760540178 +302000 ekin = 29.8744151298851 | erot = 18.1734214421702 | epot = -218.872367696606 | etot = -170.824531124551 +303000 ekin = 30.5896376432356 | erot = 18.3628979719825 | epot = -219.385303830194 | etot = -170.432768214976 +304000 ekin = 30.8134874190764 | erot = 19.9151431938305 | epot = -220.085697355968 | etot = -169.357066743061 +305000 ekin = 31.2099214170774 | erot = 20.6624279502763 | epot = -220.87374787482 | etot = -169.001398507466 +306000 ekin = 31.5379241870259 | erot = 21.2324529548628 | epot = -221.686063335012 | etot = -168.915686193123 +307000 ekin = 32.2075616004244 | erot = 23.1042657052719 | epot = -222.42594670972 | etot = -167.114119404023 +308000 ekin = 32.5982898681942 | erot = 23.3642432119933 | epot = -222.922692953037 | etot = -166.96015987285 +309000 ekin = 32.4315134575481 | erot = 23.8633076366207 | epot = -223.184000926484 | etot = -166.889179832315 +310000 ekin = 32.1158150633277 | erot = 23.3576385972236 | epot = -223.437543256612 | etot = -167.964089596061 +311000 ekin = 33.0748530306084 | erot = 23.7247742792265 | epot = -223.800381213498 | etot = -167.000753903663 +312000 ekin = 34.0642489795215 | erot = 24.4005553104056 | epot = -224.015053783926 | etot = -165.550249493999 +313000 ekin = 33.3941820316022 | erot = 22.8657808322912 | epot = -224.224694496321 | etot = -167.964731632427 +314000 ekin = 32.8831430452506 | erot = 22.3521386618945 | epot = -224.328814014534 | etot = -169.093532307389 +315000 ekin = 32.6439304562237 | erot = 24.3395053721963 | epot = -224.403018580942 | etot = -167.419582752522 +316000 ekin = 32.5730201874399 | erot = 25.8715269487792 | epot = -224.429728916574 | etot = -165.985181780355 +317000 ekin = 31.691345936356 | erot = 27.6427411551856 | epot = -224.240735797652 | etot = -164.90664870611 +318000 ekin = 31.1651843502561 | erot = 26.792649242559 | epot = -223.979858021812 | etot = -166.022024428997 +319000 ekin = 31.7256674778549 | erot = 23.8408589889958 | epot = -223.590556061656 | etot = -168.024029594805 +320000 ekin = 31.7060827776545 | erot = 26.4684067579431 | epot = -223.249262306441 | etot = -165.074772770843 +321000 ekin = 31.6031237667453 | erot = 27.4509881705089 | epot = -223.147476089125 | etot = -164.093364151871 +322000 ekin = 30.3481482285902 | erot = 27.7216584811217 | epot = -222.937601855219 | etot = -164.867795145507 +323000 ekin = 29.3228062491828 | erot = 29.7362160481481 | epot = -222.700827695669 | etot = -163.641805398338 +324000 ekin = 30.0900580978278 | erot = 28.3009812560174 | epot = -222.702754485984 | etot = -164.311715132138 +325000 ekin = 28.9724465195176 | erot = 31.4194498954201 | epot = -222.678079364986 | etot = -162.286182950048 +326000 ekin = 29.6807119193739 | erot = 29.8368278955146 | epot = -222.408655317023 | etot = -162.891115502134 +327000 ekin = 30.1649693984999 | erot = 27.5646417986177 | epot = -222.067063198242 | etot = -164.337452001125 +328000 ekin = 30.3408094046572 | erot = 26.5580828070968 | epot = -221.711839024904 | etot = -164.81294681315 +329000 ekin = 29.8995896328213 | erot = 24.6642798907952 | epot = -221.317020601826 | etot = -166.753151078209 +330000 ekin = 29.1001168093683 | erot = 27.3082067727852 | epot = -221.023371065897 | etot = -164.615047483743 +331000 ekin = 29.3349918490581 | erot = 27.5476077161585 | epot = -220.672722242025 | etot = -163.790122676808 +332000 ekin = 29.5801979725688 | erot = 27.2721545786742 | epot = -220.153700211885 | etot = -163.301347660642 +333000 ekin = 28.8256885894683 | erot = 28.4593129139449 | epot = -219.338463478995 | etot = -162.053461975582 +334000 ekin = 29.6068579849397 | erot = 28.2610782505578 | epot = -218.379292922818 | etot = -160.511356687321 +335000 ekin = 29.1933888055502 | erot = 24.4887025724561 | epot = -217.4599543906 | etot = -163.777863012594 +336000 ekin = 30.3071264565402 | erot = 24.6669652156945 | epot = -216.60775546459 | etot = -161.633663792355 +337000 ekin = 30.1138123587914 | erot = 23.8810939282739 | epot = -215.898081222498 | etot = -161.903174935432 +338000 ekin = 30.3467366262656 | erot = 22.5089541109543 | epot = -215.413223769271 | etot = -162.557533032051 +339000 ekin = 29.2241742025094 | erot = 22.9493211875938 | epot = -215.161328851956 | etot = -162.987833461853 +340000 ekin = 30.5171940243424 | erot = 22.1230395830795 | epot = -215.211023569382 | etot = -162.57078996196 +341000 ekin = 30.2990451747942 | erot = 22.0969746780876 | epot = -215.550935218903 | etot = -163.154915366021 +342000 ekin = 30.4576471953255 | erot = 22.8638016940834 | epot = -216.001360002558 | etot = -162.679911113149 +343000 ekin = 30.5621281016439 | erot = 24.4583122950448 | epot = -215.621289056559 | etot = -160.60084865987 +344000 ekin = 32.4519608541283 | erot = 28.5755206655114 | epot = -217.653133425583 | etot = -156.625651905943 +345000 ekin = 31.64186545717 | erot = 32.3842692970166 | epot = -218.708632568144 | etot = -154.682497813957 +346000 ekin = 31.9511111644616 | erot = 30.5483257685665 | epot = -219.014511159579 | etot = -156.515074226551 +347000 ekin = 30.7638178773701 | erot = 27.010357983763 | epot = -218.824845563665 | etot = -161.050669702532 +348000 ekin = 29.6838704731132 | erot = 24.9056867476275 | epot = -218.325871696026 | etot = -163.736314475285 +349000 ekin = 28.9550895574073 | erot = 28.1956349832957 | epot = -217.605556361012 | etot = -160.454831820309 +350000 ekin = 27.8908728899355 | erot = 27.4303776928326 | epot = -216.700972313945 | etot = -161.379721731177 +351000 ekin = 27.2743250159904 | erot = 29.1647807029794 | epot = -215.665223366206 | etot = -159.226117647236 +352000 ekin = 26.9616211386809 | erot = 30.6797251227193 | epot = -214.694539908538 | etot = -157.053193647138 +353000 ekin = 27.348832713772 | erot = 29.6015507795374 | epot = -213.896099461977 | etot = -156.945715968668 +354000 ekin = 26.1507956829831 | erot = 30.7563048879842 | epot = -213.372078199846 | etot = -156.464977628878 +355000 ekin = 25.6190603614018 | erot = 32.5689348009866 | epot = -213.269655859313 | etot = -155.081660696925 +356000 ekin = 25.3669997880113 | erot = 31.0472983763093 | epot = -213.450675449262 | etot = -157.036377284941 +357000 ekin = 25.312758671354 | erot = 31.8479342344932 | epot = -213.695546912804 | etot = -156.534854006956 +358000 ekin = 26.0187679198773 | erot = 31.9758685586405 | epot = -214.009662837489 | etot = -156.015026358971 +359000 ekin = 26.5607225985322 | erot = 29.9396653432688 | epot = -214.192283973959 | etot = -157.691896032158 +360000 ekin = 26.5902994062844 | erot = 25.9943052658055 | epot = -214.124414590833 | etot = -161.539809918743 +361000 ekin = 26.4813018415084 | erot = 24.2616769392684 | epot = -213.85398393885 | etot = -163.111005158073 +362000 ekin = 26.5033314195901 | erot = 26.0990581372781 | epot = -213.545462747037 | etot = -160.943073190169 +363000 ekin = 27.1571133077625 | erot = 25.5067564699878 | epot = -213.334127657296 | etot = -160.670257879545 +364000 ekin = 27.887930595824 | erot = 23.9887993938849 | epot = -212.852508852937 | etot = -160.975778863229 +365000 ekin = 27.967758403039 | erot = 20.854424772872 | epot = -212.290084332197 | etot = -163.467901156286 +366000 ekin = 27.0060927016748 | erot = 20.9170666829011 | epot = -211.843808452849 | etot = -163.920649068273 +367000 ekin = 26.6039768958553 | erot = 23.5699590216425 | epot = -211.557557482102 | etot = -161.383621564604 +368000 ekin = 26.1143377810244 | erot = 24.5362401721805 | epot = -211.384448343648 | etot = -160.733870390443 +369000 ekin = 25.8118104643539 | erot = 22.5391701033533 | epot = -211.406298065096 | etot = -163.055317497389 +370000 ekin = 25.8673504840375 | erot = 22.7731029418705 | epot = -211.64775421813 | etot = -163.007300792222 +371000 ekin = 26.4562588492746 | erot = 23.9905423895665 | epot = -211.815727194594 | etot = -161.368925955753 +372000 ekin = 26.3200791949476 | erot = 22.7189248210943 | epot = -212.040306718402 | etot = -163.00130270236 +373000 ekin = 25.3755530875695 | erot = 25.0380776190232 | epot = -212.072031912698 | etot = -161.658401206106 +374000 ekin = 24.1185712423776 | erot = 25.2038789684849 | epot = -211.935098223519 | etot = -162.612648012656 +375000 ekin = 24.0684595712565 | erot = 23.8499797175989 | epot = -211.793395733322 | etot = -163.874956444466 +376000 ekin = 22.5016871580896 | erot = 25.6118197832101 | epot = -211.409769064352 | etot = -163.296262123053 +377000 ekin = 22.0986939181275 | erot = 24.7100299168742 | epot = -211.045176539028 | etot = -164.236452704026 +378000 ekin = 21.1684841682011 | erot = 25.5492888669468 | epot = -210.660306734319 | etot = -163.942533699171 +379000 ekin = 20.010673971417 | erot = 29.7040277439788 | epot = -210.244603948909 | etot = -160.529902233513 +380000 ekin = 18.6364568547605 | erot = 33.3248766383446 | epot = -210.07312332186 | etot = -158.111789828755 +381000 ekin = 19.1123943604215 | erot = 29.9128186030511 | epot = -210.121981236354 | etot = -161.096768272881 +382000 ekin = 18.488667416097 | erot = 30.6195763742908 | epot = -210.287398668517 | etot = -161.179154878129 +383000 ekin = 17.9867949709769 | erot = 30.4649216268247 | epot = -210.644012249165 | etot = -162.192295651363 +384000 ekin = 18.086653701317 | erot = 30.1682137046886 | epot = -211.454411912153 | etot = -163.199544506147 +385000 ekin = 17.9753010304936 | erot = 30.6444125095994 | epot = -212.324100690826 | etot = -163.704387150733 +386000 ekin = 17.7413668486357 | erot = 30.1012874369922 | epot = -213.259558577419 | etot = -165.416904291791 +387000 ekin = 18.2186784291797 | erot = 28.3029350222839 | epot = -214.13010996286 | etot = -167.608496511396 +388000 ekin = 19.292870919104 | erot = 29.2720917147751 | epot = -214.909679402132 | etot = -166.344716768253 +389000 ekin = 20.4945794932603 | erot = 28.0408016793114 | epot = -215.715111099094 | etot = -167.179729926522 +390000 ekin = 21.4293155611672 | erot = 27.6051655638294 | epot = -216.558290196654 | etot = -167.523809071658 +391000 ekin = 22.3503257992232 | erot = 27.4540127593509 | epot = -217.20378427697 | etot = -167.399445718396 +392000 ekin = 23.5932179843426 | erot = 27.1057144401021 | epot = -217.566275239839 | etot = -166.867342815394 +393000 ekin = 23.7557009876267 | erot = 26.6637680566362 | epot = -217.563756363461 | etot = -167.144287319198 +394000 ekin = 24.4865989987554 | erot = 23.220719991203 | epot = -217.316082883998 | etot = -169.608763894039 +395000 ekin = 24.7595946480364 | erot = 21.8918507069135 | epot = -216.949712698095 | etot = -170.298267343146 +396000 ekin = 24.982464352614 | erot = 22.3354930515494 | epot = -216.416874060901 | etot = -169.098916656738 +397000 ekin = 25.3000376061139 | erot = 18.3060350402966 | epot = -216.050469640324 | etot = -172.444396993914 +398000 ekin = 25.2861319964392 | erot = 20.4058007069709 | epot = -215.762453015488 | etot = -170.070520312078 +399000 ekin = 25.6910756014433 | erot = 17.2458372762693 | epot = -215.449363397805 | etot = -172.512450520093 +400000 ekin = 26.4568923302747 | erot = 20.1388849072962 | epot = -215.187132762528 | etot = -168.591355524957 +401000 ekin = 26.473671301154 | erot = 21.2374664754577 | epot = -215.079189181665 | etot = -167.368051405054 +402000 ekin = 26.9661026532044 | erot = 22.1166726988484 | epot = -215.024717195915 | etot = -165.941941843862 +403000 ekin = 27.3226322136654 | erot = 22.8394489464986 | epot = -214.937632585437 | etot = -164.775551425273 +404000 ekin = 27.8935295461376 | erot = 22.8817369521021 | epot = -214.928408259317 | etot = -164.153141761077 +405000 ekin = 27.9407970657418 | erot = 23.0166667876302 | epot = -215.070859098588 | etot = -164.113395245216 +406000 ekin = 27.8467131583262 | erot = 24.0920158980814 | epot = -215.21564472779 | etot = -163.276915671383 +407000 ekin = 28.1735323456276 | erot = 24.4127070079513 | epot = -215.337654426137 | etot = -162.751415072558 +408000 ekin = 28.0581746931196 | erot = 25.4097057702624 | epot = -215.286666631528 | etot = -161.818786168146 +409000 ekin = 28.4575477087421 | erot = 27.0137932992507 | epot = -215.176589089366 | etot = -159.705248081373 +410000 ekin = 29.085031171955 | erot = 22.9273639101281 | epot = -215.097105269705 | etot = -163.084710187621 +411000 ekin = 28.9671748142217 | erot = 21.8822014832413 | epot = -214.921613402608 | etot = -164.072237105145 +412000 ekin = 29.4064096216751 | erot = 22.5408195016054 | epot = -214.627366977766 | etot = -162.680137854486 +413000 ekin = 29.1673383998257 | erot = 22.321938064771 | epot = -214.45055434655 | etot = -162.961277881953 +414000 ekin = 29.0111563106279 | erot = 18.7948327919326 | epot = -214.508701808542 | etot = -166.702712705981 +415000 ekin = 29.2163525836019 | erot = 18.3535912788607 | epot = -214.674303958464 | etot = -167.104360096002 +416000 ekin = 29.3094098198563 | erot = 17.6709040312385 | epot = -214.87605897502 | etot = -167.895745123926 +417000 ekin = 29.3855401131447 | erot = 16.4805818891855 | epot = -215.210819648773 | etot = -169.344697646443 +418000 ekin = 30.2763385538192 | erot = 20.6340456010144 | epot = -215.816567102338 | etot = -164.906182947505 +419000 ekin = 31.2702871079484 | erot = 21.0558998076069 | epot = -216.353762857211 | etot = -164.027575941656 +420000 ekin = 31.1928990244873 | erot = 23.8599837907919 | epot = -216.890403955335 | etot = -161.837521140056 +421000 ekin = 31.5456444237668 | erot = 23.2548532394917 | epot = -217.344973044312 | etot = -162.544475381054 +422000 ekin = 31.595330248126 | erot = 24.1129799902568 | epot = -217.646733756815 | etot = -161.938423518432 +423000 ekin = 30.3263575817443 | erot = 24.7757808957598 | epot = -217.691567202219 | etot = -162.589428724715 +424000 ekin = 29.6227184353682 | erot = 26.8551354763864 | epot = -217.49353393768 | etot = -161.015680025925 +425000 ekin = 29.5897090928897 | erot = 26.5787069615055 | epot = -217.189735948055 | etot = -161.02131989366 +426000 ekin = 28.3811287852246 | erot = 26.0477945184346 | epot = -216.709754303037 | etot = -162.280830999377 +427000 ekin = 27.7967079006065 | erot = 25.8148017215667 | epot = -215.916318594378 | etot = -162.304808972205 +428000 ekin = 27.0564125148368 | erot = 24.2254396851756 | epot = -214.786030457606 | etot = -163.504178257594 +429000 ekin = 26.4009850387513 | erot = 25.2739282576038 | epot = -213.377238447454 | etot = -161.702325151099 +430000 ekin = 25.8966083026098 | erot = 25.0007234317203 | epot = -211.870124789713 | etot = -160.972793055383 +431000 ekin = 24.7984133581247 | erot = 23.6811925425768 | epot = -210.204391421479 | etot = -161.724785520777 +432000 ekin = 24.5987744680211 | erot = 21.4763884246366 | epot = -208.534970052743 | etot = -162.459807160085 +433000 ekin = 22.9801023558261 | erot = 20.5753920602906 | epot = -207.012668945877 | etot = -163.457174529761 +434000 ekin = 21.7283926559211 | erot = 20.7827792983396 | epot = -205.743779917972 | etot = -163.232607963712 +435000 ekin = 20.6245427682379 | erot = 23.3682934466507 | epot = -204.585339785363 | etot = -160.592503570474 +436000 ekin = 19.7010843166892 | erot = 22.7947216751232 | epot = -203.673192464633 | etot = -161.17738647282 +437000 ekin = 18.8171368139259 | erot = 25.8230091867142 | epot = -202.902988849489 | etot = -158.262842848849 +438000 ekin = 18.5857719223376 | erot = 23.8018783969198 | epot = -202.347858231407 | etot = -159.96020791215 +439000 ekin = 18.4671140963778 | erot = 20.8474712254561 | epot = -202.040176117765 | etot = -162.725590795931 +440000 ekin = 18.7081908968736 | erot = 21.8456146936514 | epot = -202.119006954422 | etot = -161.565201363897 +441000 ekin = 19.1502196807364 | erot = 22.8429897393171 | epot = -202.649140947654 | etot = -160.655931527601 +442000 ekin = 19.6976623491702 | erot = 23.833532038064 | epot = -203.432766723882 | etot = -159.901572336648 +443000 ekin = 20.2692385782964 | erot = 23.174529180215 | epot = -204.244337936897 | etot = -160.800570178386 +444000 ekin = 19.6594548157619 | erot = 25.8570487147508 | epot = -204.964941783042 | etot = -159.448438252529 +445000 ekin = 20.0159531993039 | erot = 25.4583870830884 | epot = -205.887229192997 | etot = -160.412888910605 +446000 ekin = 20.9430057952113 | erot = 27.6789597381082 | epot = -206.884522007063 | etot = -158.262556473743 +447000 ekin = 21.5434157008284 | erot = 26.3367064953282 | epot = -207.875777090658 | etot = -159.995654894502 +448000 ekin = 21.3493130668634 | erot = 28.7124847307391 | epot = -208.826609271652 | etot = -158.76481147405 +449000 ekin = 21.4147217526733 | erot = 30.2712153847118 | epot = -209.889081936843 | etot = -158.203144799458 +450000 ekin = 22.9537180151663 | erot = 30.7913406967762 | epot = -211.045040894093 | etot = -157.29998218215 +451000 ekin = 24.0701784584903 | erot = 33.2662973441661 | epot = -212.037901576699 | etot = -154.701425774043 +452000 ekin = 24.9326594408497 | erot = 33.1807983552873 | epot = -213.020928110261 | etot = -154.907470314124 +453000 ekin = 25.9026870743818 | erot = 29.9694393741095 | epot = -213.918112791264 | etot = -158.045986342772 +454000 ekin = 25.6267674636379 | erot = 30.3094040078412 | epot = -214.751677160517 | etot = -158.815505689038 +455000 ekin = 25.8835420243565 | erot = 31.0348607020646 | epot = -215.515256607227 | etot = -158.596853880806 +456000 ekin = 26.5079598183216 | erot = 31.1273555306477 | epot = -216.246152804127 | etot = -158.610837455158 +457000 ekin = 27.4443036582482 | erot = 29.8343750435819 | epot = -216.811984874468 | etot = -159.533306172638 +458000 ekin = 26.9310118911977 | erot = 27.7201727649044 | epot = -216.756924658081 | etot = -162.105740001979 +459000 ekin = 27.9109641832173 | erot = 25.6787961230286 | epot = -217.297816399931 | etot = -163.708056093685 +460000 ekin = 27.9601360034299 | erot = 25.3252752047677 | epot = -217.967018926065 | etot = -164.681607717868 +461000 ekin = 27.0745859502303 | erot = 25.5847145566425 | epot = -217.810130302685 | etot = -165.150829795813 +462000 ekin = 26.7487951031419 | erot = 24.980711595531 | epot = -217.697766754625 | etot = -165.968260055952 +463000 ekin = 26.0732441338559 | erot = 28.153686894781 | epot = -217.358666684053 | etot = -163.131735655416 +464000 ekin = 26.0396949919171 | erot = 25.8416381117693 | epot = -216.944940451188 | etot = -165.063607347501 +465000 ekin = 25.3226575272321 | erot = 24.0325554854213 | epot = -216.354701601293 | etot = -166.99948858864 +466000 ekin = 24.1231672777327 | erot = 24.4307976004896 | epot = -215.565164328178 | etot = -167.011199449956 +467000 ekin = 23.8540709231575 | erot = 22.124846509072 | epot = -214.920239098285 | etot = -168.941321666055 +468000 ekin = 22.565597367876 | erot = 22.7691054272285 | epot = -214.530469865182 | etot = -169.195767070077 +469000 ekin = 22.2713028791399 | erot = 22.2113409900692 | epot = -214.270807992981 | etot = -169.788164123772 +470000 ekin = 22.4851427578562 | erot = 21.4377178321587 | epot = -214.468076008404 | etot = -170.545215418389 +471000 ekin = 22.1823272554268 | erot = 20.278257170788 | epot = -214.941978893437 | etot = -172.481394467223 +472000 ekin = 21.8731320005381 | erot = 19.0138763043457 | epot = -215.549112362977 | etot = -174.662104058093 +473000 ekin = 20.8777093211568 | erot = 22.4202421701947 | epot = -216.333540945248 | etot = -173.035589453897 +474000 ekin = 21.4845461241046 | erot = 21.5552254985163 | epot = -217.149747427618 | etot = -174.109975804997 +475000 ekin = 21.8424250616637 | erot = 22.343637585153 | epot = -218.003692733599 | etot = -173.817630086783 +476000 ekin = 23.3926359095999 | erot = 23.4769825817391 | epot = -218.918478361235 | etot = -172.048859869896 +477000 ekin = 23.53084242551 | erot = 22.2301883973586 | epot = -219.644035844548 | etot = -173.88300502168 +478000 ekin = 23.6068262804286 | erot = 20.4526014426457 | epot = -220.193888919509 | etot = -176.134461196435 +479000 ekin = 23.4875352763514 | erot = 19.3184155065279 | epot = -220.738674570528 | etot = -177.932723787649 +480000 ekin = 23.0717855202954 | erot = 21.8892004951702 | epot = -221.304242068401 | etot = -176.343256052935 +481000 ekin = 22.3550858352525 | erot = 23.0423486541001 | epot = -221.663877016894 | etot = -176.266442527541 +482000 ekin = 21.9864848364329 | erot = 22.7363916127196 | epot = -221.683762589876 | etot = -176.960886140723 +483000 ekin = 22.6106924731206 | erot = 24.0428223649866 | epot = -221.59708966704 | etot = -174.943574828933 +484000 ekin = 22.5076589696515 | erot = 23.4557074572132 | epot = -221.540386505083 | etot = -175.577020078218 +485000 ekin = 22.6452014843636 | erot = 21.762451203069 | epot = -221.380979387409 | etot = -176.973326699976 +486000 ekin = 22.8884924315959 | erot = 22.3107890975159 | epot = -221.108997132445 | etot = -175.909715603333 +487000 ekin = 22.9971918001234 | erot = 24.3833170218936 | epot = -220.71103827305 | etot = -173.330529451033 +488000 ekin = 22.1533984482818 | erot = 25.7281535841679 | epot = -220.122813937115 | etot = -172.241261904665 +489000 ekin = 22.4515755615887 | erot = 25.0522662107032 | epot = -219.719249535127 | etot = -172.215407762835 +490000 ekin = 22.9547894223432 | erot = 24.517779033553 | epot = -219.418606998125 | etot = -171.946038542229 +491000 ekin = 23.5816418799849 | erot = 22.753839355928 | epot = -218.924118670106 | etot = -172.588637434193 +492000 ekin = 23.8823445747864 | erot = 21.2184779917221 | epot = -218.227735715369 | etot = -173.126913148861 +493000 ekin = 24.3448959898337 | erot = 21.8115598709523 | epot = -217.334509642487 | etot = -171.178053781701 +494000 ekin = 24.4320819054026 | erot = 22.5752180720098 | epot = -216.473641638612 | etot = -169.466341661199 +495000 ekin = 24.3755841384379 | erot = 23.9444067518822 | epot = -215.609878516645 | etot = -167.289887626325 +496000 ekin = 24.8598166549303 | erot = 21.4239924353219 | epot = -214.945231394708 | etot = -168.661422304456 +497000 ekin = 25.2448003736739 | erot = 20.8176798090042 | epot = -214.387561750013 | etot = -168.325081567335 +498000 ekin = 26.5693421635397 | erot = 20.5035803503483 | epot = -214.015978269251 | etot = -166.943055755363 +499000 ekin = 26.7852769961491 | erot = 19.5435940700116 | epot = -213.683959917476 | etot = -167.355088851315 +500000 ekin = 27.535057693355 | erot = 18.705068833847 | epot = -213.607739162636 | etot = -167.367612635434 +501000 ekin = 28.3213060130359 | erot = 17.8116944886089 | epot = -213.67740185523 | etot = -167.544401353585 +502000 ekin = 28.7521713272079 | erot = 18.0095076993248 | epot = -213.852896101639 | etot = -167.091217075106 +503000 ekin = 29.5029581283875 | erot = 18.909099125371 | epot = -214.062334972754 | etot = -165.650277718996 +504000 ekin = 30.3217459607846 | erot = 18.7844890901023 | epot = -214.319342764931 | etot = -165.213107714044 +505000 ekin = 30.1578277397036 | erot = 19.4319341441026 | epot = -214.415908521801 | etot = -164.826146637995 +506000 ekin = 29.209747070706 | erot = 19.026940448028 | epot = -214.633852668846 | etot = -166.397165150112 +507000 ekin = 29.642495894677 | erot = 19.5492883197655 | epot = -214.855190806251 | etot = -165.663406591808 +508000 ekin = 28.5340625040779 | erot = 21.9407235369196 | epot = -215.063369427087 | etot = -164.588583386089 +509000 ekin = 27.8112749390816 | erot = 22.7669227870046 | epot = -215.189489573915 | etot = -164.611291847828 +510000 ekin = 27.8718580299492 | erot = 22.1925267160587 | epot = -215.43076040814 | etot = -165.366375662132 +511000 ekin = 27.5420550600504 | erot = 21.1930166573984 | epot = -215.661435095053 | etot = -166.926363377604 +512000 ekin = 28.0922073127214 | erot = 21.705529509828 | epot = -215.786982318953 | etot = -165.989245496404 +513000 ekin = 28.4464077185633 | erot = 21.5872391817044 | epot = -216.013997388439 | etot = -165.980350488171 +514000 ekin = 28.6738400915053 | erot = 22.761394528105 | epot = -216.375218054325 | etot = -164.939983434714 +515000 ekin = 28.4988335118868 | erot = 21.0723384938813 | epot = -216.772216081264 | etot = -167.201044075496 +516000 ekin = 28.2431215529153 | erot = 22.5108174537502 | epot = -217.625419460918 | etot = -166.871480454252 +517000 ekin = 28.347655310566 | erot = 21.6185847645587 | epot = -218.584116365942 | etot = -168.617876290817 +518000 ekin = 28.7355143896094 | erot = 22.2912135675691 | epot = -219.537764202997 | etot = -168.511036245819 +519000 ekin = 28.0405456500047 | erot = 25.2172553666922 | epot = -220.297953309532 | etot = -167.040152292836 +520000 ekin = 26.9306517754668 | erot = 27.0838156807788 | epot = -220.731765046824 | etot = -166.717297590578 +521000 ekin = 26.1543611134017 | erot = 30.9762120900742 | epot = -221.023845549438 | etot = -163.893272345962 +522000 ekin = 25.2846258443128 | erot = 30.3488474956666 | epot = -221.113718831057 | etot = -165.480245491078 +523000 ekin = 25.3420381973596 | erot = 27.1843281367116 | epot = -221.140536198052 | etot = -168.614169863981 +524000 ekin = 25.7141573378958 | erot = 29.455779249349 | epot = -221.057372075661 | etot = -165.887435488417 +525000 ekin = 25.4838363010697 | erot = 26.3934330170679 | epot = -220.912701137522 | etot = -169.035431819385 +526000 ekin = 26.0079410350116 | erot = 30.2000198054899 | epot = -220.869509193105 | etot = -164.661548352604 +527000 ekin = 26.1588103027025 | erot = 29.7041166536357 | epot = -220.802295317341 | etot = -164.939368361003 +528000 ekin = 26.7938806212106 | erot = 29.1988530061502 | epot = -220.603226285027 | etot = -164.610492657666 +529000 ekin = 26.8945337264061 | erot = 30.8684009418751 | epot = -220.501633795914 | etot = -162.738699127633 +530000 ekin = 26.9078317338313 | erot = 29.6059799090131 | epot = -220.558751011573 | etot = -164.044939368729 +531000 ekin = 27.7935485005803 | erot = 29.2278507025209 | epot = -220.747606613035 | etot = -163.726207409933 +532000 ekin = 27.887349588649 | erot = 27.9662412084584 | epot = -221.046254717572 | etot = -165.192663920465 +533000 ekin = 28.6036302553006 | erot = 30.4080436081815 | epot = -221.390581182077 | etot = -162.378907318595 +534000 ekin = 29.1450459094427 | erot = 29.8984953927896 | epot = -221.618689857672 | etot = -162.57514855544 +535000 ekin = 29.469911033471 | erot = 29.755268847455 | epot = -221.750636117443 | etot = -162.525456236517 +536000 ekin = 29.50494662019 | erot = 30.5743840829575 | epot = -221.629307929619 | etot = -161.549977226472 +537000 ekin = 28.425893453274 | erot = 32.2633658998326 | epot = -221.149883136949 | etot = -160.460623783842 +538000 ekin = 28.0184749761055 | erot = 30.9372043254436 | epot = -220.230421084041 | etot = -161.274741782492 +539000 ekin = 26.9914955024263 | erot = 31.1470532462602 | epot = -218.907897489909 | etot = -160.769348741223 +540000 ekin = 25.8342672805741 | erot = 30.4659839502893 | epot = -217.4023318616 | etot = -161.102080630737 +541000 ekin = 25.026783494083 | erot = 28.6292948272569 | epot = -215.859642568803 | etot = -162.203564247463 +542000 ekin = 24.2196496447266 | erot = 27.1673316851706 | epot = -214.460130991487 | etot = -163.073149661589 +543000 ekin = 23.6870158078332 | erot = 27.3438759386704 | epot = -213.038313075576 | etot = -162.007421329072 +544000 ekin = 23.0676757322196 | erot = 26.7417435047259 | epot = -211.706572811687 | etot = -161.897153574741 +545000 ekin = 21.8293570586022 | erot = 25.2088678150874 | epot = -210.577232175622 | etot = -163.539007301932 +546000 ekin = 21.5224546734963 | erot = 25.7347520792893 | epot = -209.72960555737 | etot = -162.472398804585 +547000 ekin = 20.9968182936697 | erot = 25.5632514150022 | epot = -209.191378920644 | etot = -162.631309211972 +548000 ekin = 19.8988817654073 | erot = 23.2679071410407 | epot = -208.743073804017 | etot = -165.576284897569 +549000 ekin = 19.9727838598321 | erot = 22.3903038756502 | epot = -208.700752574222 | etot = -166.33766483874 +550000 ekin = 19.5901365826176 | erot = 23.3554322669728 | epot = -209.057328163197 | etot = -166.111759313607 +551000 ekin = 19.3625273691881 | erot = 22.3770654995204 | epot = -209.363208919373 | etot = -167.623616050665 +552000 ekin = 19.5151849616975 | erot = 21.2706999045886 | epot = -209.797169625893 | etot = -169.011284759607 +553000 ekin = 19.2265779452039 | erot = 20.4826132865114 | epot = -209.999313263519 | etot = -170.290122031804 +554000 ekin = 19.5496295764989 | erot = 20.8693447741625 | epot = -209.779481348856 | etot = -169.360506998194 +555000 ekin = 19.1735854190619 | erot = 19.9647334065035 | epot = -209.314112705489 | etot = -170.175793879924 +556000 ekin = 18.5478675513136 | erot = 24.137842092091 | epot = -208.401647045382 | etot = -165.715937401977 +557000 ekin = 17.4742761697172 | erot = 24.0319972301999 | epot = -207.527543381088 | etot = -166.021269981171 +558000 ekin = 17.0450293728529 | erot = 25.0431971863445 | epot = -206.756554568577 | etot = -164.66832800938 +559000 ekin = 16.5375595856902 | erot = 23.7766127103862 | epot = -205.999592721795 | etot = -165.685420425718 +560000 ekin = 16.3675553275375 | erot = 22.7274451429466 | epot = -205.532696411942 | etot = -166.437695941458 +561000 ekin = 16.4002686388511 | erot = 23.454222688713 | epot = -205.33653129407 | etot = -165.482039966506 +562000 ekin = 16.8601910320653 | erot = 24.6920222465119 | epot = -205.561599056927 | etot = -164.00938577835 +563000 ekin = 17.4904033581056 | erot = 27.3327302539918 | epot = -206.371449865494 | etot = -161.548316253397 +564000 ekin = 18.2959040777444 | erot = 25.8631538436394 | epot = -207.295829537485 | etot = -163.136771616101 +565000 ekin = 19.1876481491769 | erot = 26.3288155361578 | epot = -208.252583626631 | etot = -162.736119941296 +566000 ekin = 19.3470565924911 | erot = 25.8088677343261 | epot = -209.135375001814 | etot = -163.979450674997 +567000 ekin = 19.3284332398276 | erot = 26.1324360478945 | epot = -210.001092533551 | etot = -164.540223245829 +568000 ekin = 20.2145930912203 | erot = 27.7960775164549 | epot = -210.739375059829 | etot = -162.728704452154 +569000 ekin = 20.7786788494836 | erot = 29.1835546820981 | epot = -211.690043333607 | etot = -161.727809802026 +570000 ekin = 20.4712421095841 | erot = 30.0658782238937 | epot = -212.489990080473 | etot = -161.952869746995 +571000 ekin = 20.1740626295591 | erot = 34.2763104149801 | epot = -212.99657775615 | etot = -158.54620471161 +572000 ekin = 20.2865908439986 | erot = 32.9711037269835 | epot = -213.258049696028 | etot = -160.000355125046 +573000 ekin = 20.2785763047898 | erot = 32.164420996442 | epot = -213.224973233119 | etot = -160.781975931887 +574000 ekin = 20.73420675937 | erot = 33.4121841231608 | epot = -212.911121076823 | etot = -158.764730194292 +575000 ekin = 20.2170533951852 | erot = 31.3247437485476 | epot = -212.546252872734 | etot = -161.004455729001 +576000 ekin = 19.4298111281265 | erot = 32.3261160719177 | epot = -212.142648109265 | etot = -160.386720909221 +577000 ekin = 19.2647608601736 | erot = 34.7383488770083 | epot = -211.774480661784 | etot = -157.771370924603 +578000 ekin = 18.8591531744448 | erot = 34.9578310327361 | epot = -211.41608019627 | etot = -157.599095989089 +579000 ekin = 19.1764535805344 | erot = 34.5315583779688 | epot = -210.953075025527 | etot = -157.245063067024 +580000 ekin = 19.2853428286521 | erot = 34.6365289435264 | epot = -210.25522157758 | etot = -156.333349805402 +581000 ekin = 18.7906308240455 | erot = 33.6526265209018 | epot = -209.637569234705 | etot = -157.194311889758 +582000 ekin = 19.084905315022 | erot = 30.2130120641441 | epot = -209.11867694325 | etot = -159.820759564084 +583000 ekin = 19.7173995337446 | erot = 30.366640119437 | epot = -208.664312052077 | etot = -158.580272398895 +584000 ekin = 20.3909791819401 | erot = 28.9778999219973 | epot = -208.252182490968 | etot = -158.883303387031 +585000 ekin = 20.9470408507438 | erot = 28.5667963345671 | epot = -208.028127454439 | etot = -158.514290269128 +586000 ekin = 21.8171004518006 | erot = 27.8466229838588 | epot = -208.095369306471 | etot = -158.431645870812 +587000 ekin = 23.1615832403556 | erot = 24.9646595929125 | epot = -208.369983933223 | etot = -160.243741099955 +588000 ekin = 23.8959195121688 | erot = 25.24887078156 | epot = -209.101399059693 | etot = -159.956608765964 +589000 ekin = 24.7834285754863 | erot = 26.0497724346551 | epot = -209.871831515904 | etot = -159.038630505763 +590000 ekin = 25.3936432927543 | erot = 23.6572511459096 | epot = -210.480131773127 | etot = -161.429237334463 +591000 ekin = 25.9278610257486 | erot = 23.0115174388733 | epot = -210.978711850373 | etot = -162.039333385751 +592000 ekin = 27.1309273397085 | erot = 23.1610725306481 | epot = -211.238339753623 | etot = -160.946339883266 +593000 ekin = 26.4574056599296 | erot = 23.5297100340712 | epot = -211.398991430669 | etot = -161.411875736668 +594000 ekin = 26.2135133417378 | erot = 24.3682480979618 | epot = -211.629783890836 | etot = -161.048022451137 +595000 ekin = 26.7143131575838 | erot = 25.9581831810466 | epot = -211.492775841309 | etot = -158.820279502679 +596000 ekin = 25.9981237047512 | erot = 24.5874940201996 | epot = -210.994983795865 | etot = -160.409366070915 +597000 ekin = 25.3691803838513 | erot = 25.6177769896042 | epot = -210.235015094311 | etot = -159.248057720855 +598000 ekin = 23.6665857713897 | erot = 26.7002735359816 | epot = -209.31162840973 | etot = -158.944769102359 +599000 ekin = 22.4410822725131 | erot = 24.4123509303077 | epot = -208.296342188806 | etot = -161.442908985985 +600000 ekin = 22.1604509520165 | erot = 23.7403591164762 | epot = -207.435376754137 | etot = -161.534566685645 +601000 ekin = 22.1910498539915 | erot = 25.7876707770135 | epot = -206.80770864539 | etot = -158.828988014385 +602000 ekin = 21.3191775900909 | erot = 24.1816411383452 | epot = -206.419514787599 | etot = -160.918696059162 +603000 ekin = 21.1724174977999 | erot = 23.1636571932934 | epot = -206.285960522692 | etot = -161.949885831599 +604000 ekin = 20.9177152169245 | erot = 23.0600658965548 | epot = -206.401463523596 | etot = -162.423682410117 +605000 ekin = 20.5881838168339 | erot = 23.4945688308947 | epot = -206.783521776426 | etot = -162.700769128698 +606000 ekin = 20.5566050385019 | erot = 24.4436457663487 | epot = -207.302724003666 | etot = -162.302473198816 +607000 ekin = 20.5889650529151 | erot = 24.2601145277504 | epot = -207.849151297373 | etot = -163.000071716707 +608000 ekin = 20.798561595616 | erot = 24.0529914889943 | epot = -208.221016465144 | etot = -163.369463380534 +609000 ekin = 21.3334604629993 | erot = 21.2987977820021 | epot = -208.39362904366 | etot = -165.761370798658 +610000 ekin = 21.0077312853339 | erot = 24.5390976123487 | epot = -208.423455376914 | etot = -162.876626479231 +611000 ekin = 21.2062750244278 | erot = 25.6924763445408 | epot = -208.465273559828 | etot = -161.566522190859 +612000 ekin = 21.1092285061772 | erot = 23.1681846181344 | epot = -208.369973333871 | etot = -164.09256020956 +613000 ekin = 21.3505829699377 | erot = 23.3795515105117 | epot = -208.252217187376 | etot = -163.522082706926 +614000 ekin = 21.9887200992592 | erot = 22.9814942014575 | epot = -208.08425451512 | etot = -163.114040214403 +615000 ekin = 21.9879302481981 | erot = 23.9474635145876 | epot = -208.112157339249 | etot = -162.176763576463 +616000 ekin = 21.6535652813721 | erot = 25.7665709398204 | epot = -208.073996342823 | etot = -160.653860121631 +617000 ekin = 21.5327802980097 | erot = 25.9126271147335 | epot = -208.081562756535 | etot = -160.636155343791 +618000 ekin = 21.6331060335065 | erot = 25.3216229154819 | epot = -208.118612594362 | etot = -161.163883645373 +619000 ekin = 21.5377257980259 | erot = 24.0810842352126 | epot = -208.182453990811 | etot = -162.563643957572 +620000 ekin = 22.2944761843434 | erot = 26.8961911381653 | epot = -208.572090943205 | etot = -159.381423620697 +621000 ekin = 23.2275714627294 | erot = 28.5194568041071 | epot = -209.005121904323 | etot = -157.258093637486 +622000 ekin = 23.8057112362969 | erot = 28.1725382958721 | epot = -209.310919824284 | etot = -157.332670292115 +623000 ekin = 23.836200160347 | erot = 27.2782572535261 | epot = -209.480204064921 | etot = -158.365746651048 +624000 ekin = 23.5225747889065 | erot = 27.5958156421042 | epot = -209.446824879225 | etot = -158.328434448214 +625000 ekin = 23.3180565211004 | erot = 27.7299743553773 | epot = -209.243975503887 | etot = -158.195944627409 +626000 ekin = 23.6186803255339 | erot = 26.3585577647064 | epot = -208.833123041292 | etot = -158.855884951052 +627000 ekin = 23.7020468224909 | erot = 24.8473737782309 | epot = -208.363264541316 | etot = -159.813843940594 +628000 ekin = 23.234214910991 | erot = 23.6981867115843 | epot = -207.745309999887 | etot = -160.812908377311 +629000 ekin = 22.4918100586061 | erot = 24.881640940065 | epot = -207.051343604772 | etot = -159.677892606101 +630000 ekin = 22.1453629035581 | erot = 20.2998733728557 | epot = -206.39001968886 | etot = -163.944783412446 +631000 ekin = 22.7036826399466 | erot = 18.9834012990071 | epot = -205.753133262548 | etot = -164.066049323594 +632000 ekin = 23.0551963097502 | erot = 19.1201804696073 | epot = -205.05968682992 | etot = -162.884310050562 +633000 ekin = 22.747707004055 | erot = 20.2298517397387 | epot = -204.679628820142 | etot = -161.702070076348 +634000 ekin = 22.1372732618932 | erot = 20.0792269586333 | epot = -204.542150052713 | etot = -162.325649832186 +635000 ekin = 21.9900639375166 | erot = 23.0915091625923 | epot = -204.519806168891 | etot = -159.438233068782 +636000 ekin = 22.4343890150495 | erot = 22.7785270631131 | epot = -204.773050210983 | etot = -159.560134132821 +637000 ekin = 22.4930206180041 | erot = 21.8914552071171 | epot = -205.185291613209 | etot = -160.800815788088 +638000 ekin = 22.6067746447143 | erot = 22.2834374488441 | epot = -205.831736530974 | etot = -160.941524437416 +639000 ekin = 22.9634779459864 | erot = 21.0233006007606 | epot = -206.678000527936 | etot = -162.691221981189 +640000 ekin = 23.0006770449898 | erot = 20.1435647319737 | epot = -207.67418045306 | etot = -164.529938676097 +641000 ekin = 22.6796709156744 | erot = 20.1265770944198 | epot = -208.864068916451 | etot = -166.057820906357 +642000 ekin = 23.0426441097264 | erot = 20.3821125283994 | epot = -210.157224630151 | etot = -166.732467992025 +643000 ekin = 23.6886630072442 | erot = 20.9311429904711 | epot = -211.335279277866 | etot = -166.715473280151 +644000 ekin = 23.3501873913686 | erot = 20.2116989369836 | epot = -212.405134347394 | etot = -168.843248019042 +645000 ekin = 24.214183792306 | erot = 19.1997084892897 | epot = -213.275734343161 | etot = -169.861842061566 +646000 ekin = 24.0032353748067 | erot = 18.7366869191874 | epot = -214.020930167623 | etot = -171.281007873629 +647000 ekin = 24.8268141920476 | erot = 20.0966967362663 | epot = -214.740433438135 | etot = -169.816922509822 +648000 ekin = 24.8649186744143 | erot = 20.9050241858578 | epot = -215.442059068409 | etot = -169.672116208136 +649000 ekin = 24.8646057578191 | erot = 21.521791933497 | epot = -216.156866604821 | etot = -169.770468913505 +650000 ekin = 24.0713138258436 | erot = 22.6881112054577 | epot = -216.962642193737 | etot = -170.203217162436 +651000 ekin = 24.0648474956462 | erot = 21.9056553318526 | epot = -217.68682151817 | etot = -171.716318690672 +652000 ekin = 23.7298725103662 | erot = 21.0498830137315 | epot = -218.178357024535 | etot = -173.398601500437 +653000 ekin = 24.2612309905982 | erot = 20.9396425318005 | epot = -218.402996619013 | etot = -173.202123096615 +654000 ekin = 24.5742837739783 | erot = 21.5842057775824 | epot = -218.453825537757 | etot = -172.295335986196 +655000 ekin = 24.8172949648637 | erot = 21.5633790150742 | epot = -218.138128805473 | etot = -171.757454825535 +656000 ekin = 26.1016118595101 | erot = 20.2089399346234 | epot = -217.608120203544 | etot = -171.29756840941 +657000 ekin = 25.5468936086447 | erot = 20.5700758336473 | epot = -216.896383096438 | etot = -170.779413654146 +658000 ekin = 24.8009166899182 | erot = 20.3492391925765 | epot = -215.907642384675 | etot = -170.75748650218 +659000 ekin = 24.2700519127878 | erot = 19.3880786744432 | epot = -214.779591604614 | etot = -171.121461017383 +660000 ekin = 23.7386557662651 | erot = 17.3667145566108 | epot = -213.671617228208 | etot = -172.566246905332 +661000 ekin = 23.101615905894 | erot = 18.0746065237967 | epot = -212.813170220349 | etot = -171.636947790658 +662000 ekin = 23.5132942257758 | erot = 19.3913290878883 | epot = -212.178312398575 | etot = -169.27368908491 +663000 ekin = 22.8490848881554 | erot = 22.3558454667425 | epot = -211.708233502208 | etot = -166.50330314731 +664000 ekin = 22.5371891975751 | erot = 23.8324410238751 | epot = -211.630305812256 | etot = -165.260675590806 +665000 ekin = 22.4828402581824 | erot = 22.1418709319913 | epot = -211.932335178627 | etot = -167.307623988453 +666000 ekin = 21.658575574868 | erot = 23.2685049016563 | epot = -212.34419719029 | etot = -167.417116713765 +667000 ekin = 21.746716005369 | erot = 26.6231378444392 | epot = -212.869195610415 | etot = -164.499341760607 +668000 ekin = 21.8400234731699 | erot = 27.0215900877162 | epot = -213.230575394842 | etot = -164.368961833956 +669000 ekin = 21.5717180264524 | erot = 25.4843097358269 | epot = -213.402729296273 | etot = -166.346701533994 +670000 ekin = 21.2159612264746 | erot = 27.0486352599825 | epot = -213.623541173123 | etot = -165.358944686665 +671000 ekin = 21.0316750378212 | erot = 28.2790369826503 | epot = -213.670944628475 | etot = -164.360232608003 +672000 ekin = 21.0540110477226 | erot = 27.9477049264318 | epot = -213.821833683391 | etot = -164.820117709236 +673000 ekin = 20.622467197854 | erot = 31.8631428606973 | epot = -214.143301465583 | etot = -161.657691407032 +674000 ekin = 19.7399937911566 | erot = 31.3007461152899 | epot = -214.328096065417 | etot = -163.287356158971 +675000 ekin = 19.6812168375245 | erot = 28.9841135234018 | epot = -214.58757301913 | etot = -165.922242658204 +676000 ekin = 20.2683648931208 | erot = 29.0544957444103 | epot = -214.986567261058 | etot = -165.663706623527 +677000 ekin = 20.4847241494001 | erot = 27.1326629448698 | epot = -215.500686522809 | etot = -167.88329942854 +678000 ekin = 21.302019725926 | erot = 26.9440120099185 | epot = -215.97832097774 | etot = -167.732289241896 +679000 ekin = 20.7252183388119 | erot = 27.5800790128446 | epot = -216.242490346929 | etot = -167.937192995272 +680000 ekin = 21.1467020674332 | erot = 27.5476121215625 | epot = -216.37538065002 | etot = -167.681066461025 +681000 ekin = 20.7720273332215 | erot = 27.1624962363794 | epot = -216.426580638711 | etot = -168.49205706911 +682000 ekin = 20.4708699436742 | erot = 26.3358564577069 | epot = -216.448305176171 | etot = -169.64157877479 +683000 ekin = 19.8000088900235 | erot = 27.4272282812591 | epot = -216.207270658414 | etot = -168.980033487131 +684000 ekin = 20.1500542970064 | erot = 26.0761853873505 | epot = -215.864502199571 | etot = -169.638262515214 +685000 ekin = 19.8486865740984 | erot = 26.0238267262043 | epot = -215.500516760578 | etot = -169.628003460275 +686000 ekin = 19.7513338939334 | erot = 25.3757647595747 | epot = -215.210189827277 | etot = -170.083091173769 +687000 ekin = 20.7214918102431 | erot = 24.1072372944022 | epot = -214.967239797801 | etot = -170.138510693156 +688000 ekin = 21.0626981869003 | erot = 23.2762891547382 | epot = -214.979397567732 | etot = -170.640410226093 +689000 ekin = 21.5266424344628 | erot = 20.7174231605385 | epot = -215.094101507179 | etot = -172.850035912178 +690000 ekin = 22.5491523723621 | erot = 20.847571984209 | epot = -214.986970380787 | etot = -171.590246024216 +691000 ekin = 23.8583355308872 | erot = 22.0099769027697 | epot = -214.848454555845 | etot = -168.980142122188 +692000 ekin = 24.96520872453 | erot = 21.4857106199454 | epot = -214.494800129558 | etot = -168.043880785083 +693000 ekin = 26.0051918382276 | erot = 21.3733007404598 | epot = -214.001727781338 | etot = -166.623235202651 +694000 ekin = 26.4392720652869 | erot = 21.3317762759646 | epot = -213.263998412814 | etot = -165.492950071562 +695000 ekin = 27.3615193041949 | erot = 20.6921753134717 | epot = -212.356901954365 | etot = -164.303207336699 +696000 ekin = 27.3093057978157 | erot = 20.0965375265573 | epot = -211.297735908804 | etot = -163.891892584431 +697000 ekin = 26.7453316152447 | erot = 18.7856987042669 | epot = -210.110607673786 | etot = -164.579577354274 +698000 ekin = 25.5722707624857 | erot = 19.6853079921957 | epot = -209.125608153436 | etot = -163.868029398755 +699000 ekin = 24.9916657277841 | erot = 18.4661630806181 | epot = -208.42973768859 | etot = -164.971908880188 +700000 ekin = 24.521058485274 | erot = 16.84944737211 | epot = -207.9193858017 | etot = -166.548879944316 +701000 ekin = 23.7778912460905 | erot = 19.3168143286452 | epot = -207.673622403358 | etot = -164.578916828622 +702000 ekin = 23.4418540405128 | erot = 17.9399262410738 | epot = -207.631679946816 | etot = -166.24989966523 +703000 ekin = 22.5362735605758 | erot = 16.8799469700555 | epot = -207.655410737567 | etot = -168.239190206935 +704000 ekin = 21.6771800595091 | erot = 17.1833672937461 | epot = -207.854126531408 | etot = -168.993579178153 +705000 ekin = 21.4420921851221 | erot = 20.8433776157946 | epot = -208.2214030325 | etot = -165.935933231584 +706000 ekin = 21.2415323522356 | erot = 21.0841388634033 | epot = -208.785212184223 | etot = -166.459540968584 +707000 ekin = 21.1211180279557 | erot = 22.7053094579755 | epot = -209.418467814605 | etot = -165.592040328673 +708000 ekin = 21.4313901815259 | erot = 21.142901789246 | epot = -210.045555019851 | etot = -167.471263049079 +709000 ekin = 21.1002753292038 | erot = 22.8489798007674 | epot = -210.826178475879 | etot = -166.876923345908 +710000 ekin = 21.8422173465255 | erot = 20.0932738292303 | epot = -211.532469955408 | etot = -169.596978779652 +711000 ekin = 22.1026708164741 | erot = 22.4726045475365 | epot = -212.126194080497 | etot = -167.550918716487 +712000 ekin = 22.4258695027194 | erot = 21.442958222841 | epot = -212.558458286709 | etot = -168.689630561149 +713000 ekin = 22.5222749624208 | erot = 20.3898387031543 | epot = -212.978786634482 | etot = -170.066672968907 +714000 ekin = 22.1262254185207 | erot = 21.2706738146545 | epot = -213.406504414377 | etot = -170.009605181201 +715000 ekin = 21.6589564668707 | erot = 22.8713228305269 | epot = -214.103705031576 | etot = -169.573425734178 +716000 ekin = 22.8499377351371 | erot = 22.5811259198023 | epot = -214.886932195704 | etot = -169.455868540765 +717000 ekin = 23.1453273466383 | erot = 22.0823648529859 | epot = -215.752901424345 | etot = -170.52520922472 +718000 ekin = 23.4911204712306 | erot = 21.8266696386258 | epot = -216.797611238792 | etot = -171.479821128935 +719000 ekin = 23.5427559868846 | erot = 20.6352185380146 | epot = -217.868984095443 | etot = -173.691009570544 +720000 ekin = 24.6730711390776 | erot = 21.7437690143765 | epot = -218.925770671597 | etot = -172.508930518143 +721000 ekin = 25.2403931355773 | erot = 19.4577236844891 | epot = -219.945055136347 | etot = -175.246938316281 +722000 ekin = 25.7389977817124 | erot = 21.6950149985872 | epot = -220.731451014357 | etot = -173.297438234057 +723000 ekin = 24.59999507444 | erot = 24.4179337524363 | epot = -221.359631454453 | etot = -172.341702627577 +724000 ekin = 23.8141214256889 | erot = 25.3193356469838 | epot = -221.823580154673 | etot = -172.690123082 +725000 ekin = 23.3651337491413 | erot = 28.7091491551534 | epot = -222.090867886168 | etot = -170.016584981873 +726000 ekin = 23.1307089149661 | erot = 29.7953383527835 | epot = -222.003607909333 | etot = -169.077560641584 +727000 ekin = 22.6496655720656 | erot = 29.2473418500935 | epot = -221.635062275438 | etot = -169.738054853278 +728000 ekin = 21.811364434554 | erot = 31.7331322577198 | epot = -221.154414993919 | etot = -167.609918301645 +729000 ekin = 20.4746743669592 | erot = 32.546576149833 | epot = -220.690887684563 | etot = -167.669637167771 +730000 ekin = 19.8147243806315 | erot = 34.9007244000495 | epot = -220.114078177837 | etot = -165.398629397156 +731000 ekin = 18.6145766929913 | erot = 34.0320241969118 | epot = -219.536330230485 | etot = -166.889729340582 +732000 ekin = 17.8112285881693 | erot = 34.0479803252401 | epot = -218.968869737311 | etot = -167.109660823901 +733000 ekin = 17.6476056471454 | erot = 34.2057929926945 | epot = -218.3294527504 | etot = -166.47605411056 +734000 ekin = 17.7690619853332 | erot = 32.1417337283976 | epot = -217.520065128183 | etot = -167.609269414452 +735000 ekin = 17.0579199291445 | erot = 30.2470102548337 | epot = -216.550373483739 | etot = -169.245443299761 +736000 ekin = 17.5498866135578 | erot = 29.3166528563917 | epot = -215.643405297165 | etot = -168.776865827216 +737000 ekin = 17.6187796043555 | erot = 26.3475349686048 | epot = -214.809218139055 | etot = -170.842903566094 +738000 ekin = 18.2269608592319 | erot = 25.7040359881548 | epot = -214.115591404826 | etot = -170.18459455744 +739000 ekin = 18.7173977512819 | erot = 24.4619685419347 | epot = -213.441484725329 | etot = -170.262118432112 +740000 ekin = 19.0110962436152 | erot = 22.142772803043 | epot = -212.815607635912 | etot = -171.661738589254 +741000 ekin = 18.9267028320974 | erot = 21.3358168112262 | epot = -212.366636079153 | etot = -172.104116435829 +742000 ekin = 19.3549116475726 | erot = 19.5096408469649 | epot = -212.216543882057 | etot = -173.35199138752 +743000 ekin = 20.119013306821 | erot = 18.4104477349336 | epot = -212.288606698492 | etot = -173.759145656738 +744000 ekin = 20.3566526518901 | erot = 19.4246888199086 | epot = -212.75389749051 | etot = -172.972556018711 +745000 ekin = 21.1509415657888 | erot = 20.1659043839807 | epot = -213.418747745429 | etot = -172.10190179566 +746000 ekin = 21.3037423527627 | erot = 20.2172486917649 | epot = -214.157876553476 | etot = -172.636885508949 +747000 ekin = 22.3146611040097 | erot = 21.9871375259789 | epot = -214.88232405197 | etot = -170.580525421981 +748000 ekin = 22.2283253425591 | erot = 22.5065193409822 | epot = -215.506784482801 | etot = -170.77193979926 +749000 ekin = 21.7915806164301 | erot = 22.1396569978617 | epot = -215.707286574207 | etot = -171.776048959915 +750000 ekin = 22.4607758902159 | erot = 23.0482930283985 | epot = -215.651390580345 | etot = -170.142321661731 +751000 ekin = 21.6437369626355 | erot = 20.9291810842114 | epot = -215.338251046595 | etot = -172.765332999748 +752000 ekin = 21.0774801700924 | erot = 19.7791759941412 | epot = -214.933012142375 | etot = -174.076355978141 +753000 ekin = 20.2142777715798 | erot = 19.9156489858756 | epot = -214.515836213762 | etot = -174.385909456307 +754000 ekin = 20.550710880581 | erot = 21.7521689158874 | epot = -214.220858046315 | etot = -171.917978249847 +755000 ekin = 20.4661806652476 | erot = 22.5423956641592 | epot = -214.061716510521 | etot = -171.053140181114 +756000 ekin = 20.9954844614009 | erot = 22.4473939364008 | epot = -213.92503672056 | etot = -170.482158322758 +757000 ekin = 20.6283594838306 | erot = 21.4270437425632 | epot = -213.790125131555 | etot = -171.734721905161 +758000 ekin = 20.5508018897077 | erot = 20.9536901677692 | epot = -213.663158456533 | etot = -172.158666399056 +759000 ekin = 19.6263241751684 | erot = 23.4476640487024 | epot = -213.66383402851 | etot = -170.589845804639 +760000 ekin = 19.9340259748652 | erot = 22.6482020561595 | epot = -213.71724602475 | etot = -171.135017993725 +761000 ekin = 19.6910494084164 | erot = 22.0029116902266 | epot = -213.754878089614 | etot = -172.060916990971 +762000 ekin = 19.7910800016039 | erot = 22.5984804286307 | epot = -213.965250022108 | etot = -171.575689591873 +763000 ekin = 20.5238796096632 | erot = 22.2928877563363 | epot = -214.47551076934 | etot = -171.658743403341 +764000 ekin = 20.6650033448462 | erot = 24.6171910330824 | epot = -214.890202898626 | etot = -169.608008520698 +765000 ekin = 20.4618665382424 | erot = 25.8587140484164 | epot = -215.138274656898 | etot = -168.817694070239 +766000 ekin = 19.6548882123823 | erot = 25.0439293422707 | epot = -215.348875696047 | etot = -170.650058141394 +767000 ekin = 19.3270400363748 | erot = 25.2554744973183 | epot = -215.248876217743 | etot = -170.66636168405 +768000 ekin = 18.5163875301612 | erot = 26.9740801270243 | epot = -214.975549734016 | etot = -169.485082076831 +769000 ekin = 19.2689096458285 | erot = 26.7549801973199 | epot = -214.627183257247 | etot = -168.603293414099 +770000 ekin = 20.3065357099473 | erot = 24.5864981815754 | epot = -214.449155022355 | etot = -169.556121130832 +771000 ekin = 19.8160989352992 | erot = 24.3795653656177 | epot = -214.568609385595 | etot = -170.372945084678 +772000 ekin = 20.0808636272602 | erot = 25.3489458930141 | epot = -214.810149634203 | etot = -169.380340113928 +773000 ekin = 20.4572934790689 | erot = 23.9373155006916 | epot = -215.368798012186 | etot = -170.974189032425 +774000 ekin = 21.4581254177255 | erot = 24.8038079049394 | epot = -216.135566629648 | etot = -169.873633306983 +775000 ekin = 21.56609423293 | erot = 24.7269407163978 | epot = -217.095913678146 | etot = -170.802878728818 +776000 ekin = 21.7139623963331 | erot = 24.678564784346 | epot = -217.949762418936 | etot = -171.557235238257 +777000 ekin = 22.1382470902253 | erot = 26.3515368343078 | epot = -218.812121008321 | etot = -170.322337083788 +778000 ekin = 22.6753074399956 | erot = 26.7132834273965 | epot = -219.665211222619 | etot = -170.276620355226 +779000 ekin = 23.2722008637946 | erot = 25.1496800354838 | epot = -220.353105007404 | etot = -171.931224108126 +780000 ekin = 23.0129926689262 | erot = 23.0916850844916 | epot = -220.994134927724 | etot = -174.889457174306 +781000 ekin = 23.786429669784 | erot = 25.1844301582418 | epot = -221.387914121756 | etot = -172.41705429373 +782000 ekin = 23.5606686383571 | erot = 26.3634060367889 | epot = -221.434267464486 | etot = -171.51019278934 +783000 ekin = 24.0155758037646 | erot = 26.6670282787156 | epot = -221.227091913094 | etot = -170.544487830613 +784000 ekin = 24.0357990642713 | erot = 25.6617687084465 | epot = -220.907876114701 | etot = -171.210308341983 +785000 ekin = 24.5524506997925 | erot = 24.7676360875449 | epot = -220.413360888571 | etot = -171.093274101234 +786000 ekin = 24.4055025806397 | erot = 24.6030636477925 | epot = -219.720284916293 | etot = -170.711718687861 +787000 ekin = 25.0410360300686 | erot = 22.998359933619 | epot = -218.996593162027 | etot = -170.95719719834 +788000 ekin = 24.767877979881 | erot = 21.7923381425487 | epot = -218.352848534383 | etot = -171.792632411953 +789000 ekin = 24.8408040750631 | erot = 24.1208833257935 | epot = -217.830352648894 | etot = -168.868665248037 +790000 ekin = 24.4896562826161 | erot = 23.8855568181502 | epot = -217.476066337486 | etot = -169.10085323672 +791000 ekin = 24.295800420788 | erot = 22.2236025604802 | epot = -217.181373280855 | etot = -170.661970299587 +792000 ekin = 23.8380813001559 | erot = 20.6465905204417 | epot = -216.979132071427 | etot = -172.494460250829 +793000 ekin = 23.4376405312798 | erot = 22.3758695226247 | epot = -217.013967781529 | etot = -171.200457727625 +794000 ekin = 23.6651564360299 | erot = 24.5594365423356 | epot = -217.322425543396 | etot = -169.097832565031 +795000 ekin = 24.2246572084756 | erot = 24.523759714456 | epot = -217.532287869643 | etot = -168.783870946711 +796000 ekin = 24.0060240578042 | erot = 25.0471365078935 | epot = -217.591289135025 | etot = -168.538128569328 +797000 ekin = 24.6806226103091 | erot = 24.5153114750642 | epot = -217.396581247709 | etot = -168.200647162335 +798000 ekin = 23.743570188968 | erot = 26.0446750366824 | epot = -217.042257715778 | etot = -167.254012490128 +799000 ekin = 23.6918256055875 | erot = 25.3998427121517 | epot = -216.430832155802 | etot = -167.339163838063 +800000 ekin = 23.9795390809841 | erot = 26.2050804883332 | epot = -215.909334288757 | etot = -165.724714719439 +801000 ekin = 22.9818713498596 | erot = 26.0822510026421 | epot = -215.192675863883 | etot = -166.128553511382 +802000 ekin = 22.6987202252713 | erot = 24.4605697174941 | epot = -214.288341115587 | etot = -167.129051172822 +803000 ekin = 22.5973595447689 | erot = 25.0746177868642 | epot = -213.399668666611 | etot = -165.727691334978 +804000 ekin = 22.5679051171115 | erot = 23.8929873743116 | epot = -212.445166364649 | etot = -165.984273873226 +805000 ekin = 23.9825063136489 | erot = 23.4605910900564 | epot = -211.763911653385 | etot = -164.32081424968 +806000 ekin = 23.7122851358872 | erot = 24.3242427199374 | epot = -211.391629930493 | etot = -163.355102074668 +807000 ekin = 24.334807708307 | erot = 25.0191489745547 | epot = -211.002022647805 | etot = -161.648065964944 +808000 ekin = 23.5785338219753 | erot = 25.682978373141 | epot = -210.682430009381 | etot = -161.420917814264 +809000 ekin = 23.2672257998437 | erot = 23.7727702775216 | epot = -210.482421836394 | etot = -163.442425759029 +810000 ekin = 23.2973748071818 | erot = 24.561611045747 | epot = -210.255015349723 | etot = -162.396029496794 +811000 ekin = 24.0082703459793 | erot = 24.8986235898251 | epot = -210.100128510354 | etot = -161.19323457455 +812000 ekin = 23.5717850105925 | erot = 22.2118475566537 | epot = -210.079952231166 | etot = -164.29631966392 +813000 ekin = 23.8144414957769 | erot = 23.7648492562902 | epot = -210.006754772319 | etot = -162.427464020252 +814000 ekin = 23.3465977086067 | erot = 23.58039301019 | epot = -210.26830643344 | etot = -163.341315714643 +815000 ekin = 23.7706537845421 | erot = 23.6859516971766 | epot = -210.69986675248 | etot = -163.243261270761 +816000 ekin = 24.4396723738333 | erot = 20.7642731167639 | epot = -211.197880702624 | etot = -165.993935212026 +817000 ekin = 24.5050242640549 | erot = 20.1975149970127 | epot = -211.716456063282 | etot = -167.013916802214 +818000 ekin = 24.6467770699857 | erot = 21.529583415028 | epot = -212.178224182293 | etot = -166.001863697279 +819000 ekin = 23.9362784569689 | erot = 21.885485913296 | epot = -212.7074517228 | etot = -166.885687352535 +820000 ekin = 23.8925161494513 | erot = 21.7993180032808 | epot = -213.102576947411 | etot = -167.410742794679 +821000 ekin = 24.2038142478228 | erot = 22.9479343465945 | epot = -213.713003298829 | etot = -166.561254704412 +822000 ekin = 24.9372292708339 | erot = 23.3111003411094 | epot = -214.446490633768 | etot = -166.198161021825 +823000 ekin = 24.9810184744614 | erot = 19.3880692104392 | epot = -215.313873180455 | etot = -170.944785495554 +824000 ekin = 25.3757196310442 | erot = 19.1383506800577 | epot = -216.195322093276 | etot = -171.681251782174 +825000 ekin = 25.7714493929878 | erot = 20.7852688563227 | epot = -217.289068840725 | etot = -170.732350591415 +826000 ekin = 26.8493153910039 | erot = 21.6412827777179 | epot = -218.435288959846 | etot = -169.944690791124 +827000 ekin = 27.3839801920855 | erot = 21.4692964838888 | epot = -219.392426378877 | etot = -170.539149702903 +828000 ekin = 27.229680724747 | erot = 19.6329742054381 | epot = -220.273927299677 | etot = -173.411272369491 +829000 ekin = 28.1128884812802 | erot = 20.9502927197495 | epot = -221.21471082526 | etot = -172.15152962423 +830000 ekin = 28.8435364019276 | erot = 21.7826449636337 | epot = -222.278080486409 | etot = -171.651899120847 +831000 ekin = 28.382403945525 | erot = 21.9470916756457 | epot = -223.209359588942 | etot = -172.879863967771 +832000 ekin = 29.2687628401495 | erot = 20.5210693984925 | epot = -223.940697765464 | etot = -174.150865526822 +833000 ekin = 29.8001169918452 | erot = 19.1336112091991 | epot = -224.577996191363 | etot = -175.644267990319 +834000 ekin = 29.988952353328 | erot = 18.4370859277507 | epot = -225.027611469757 | etot = -176.601573188678 +835000 ekin = 31.1943711572552 | erot = 19.9395820078326 | epot = -225.505582228924 | etot = -174.371629063836 +836000 ekin = 31.4486064464243 | erot = 18.8230392617263 | epot = -225.897370125356 | etot = -175.625724417205 +837000 ekin = 30.897968105625 | erot = 17.525936203234 | epot = -226.014420243358 | etot = -177.590515934499 +838000 ekin = 30.3278609246781 | erot = 17.8376744101104 | epot = -225.874910017182 | etot = -177.709374682393 +839000 ekin = 28.5705963055734 | erot = 19.0197374605662 | epot = -225.567956855126 | etot = -177.977623088986 +840000 ekin = 27.8420547779393 | erot = 20.3181282989612 | epot = -225.084398799451 | etot = -176.924215722551 +841000 ekin = 26.578531878898 | erot = 18.291693309889 | epot = -224.600684647618 | etot = -179.730459458831 +842000 ekin = 25.021856816298 | erot = 17.0225406378546 | epot = -224.142254239588 | etot = -182.097856785436 +843000 ekin = 23.9095699919698 | erot = 15.4704933701473 | epot = -223.646706047482 | etot = -184.266642685364 +844000 ekin = 22.5803633860571 | erot = 15.9225454375333 | epot = -223.270602971588 | etot = -184.767694147998 +845000 ekin = 22.8380208177356 | erot = 16.9518494619353 | epot = -223.143196252822 | etot = -183.353325973152 +846000 ekin = 22.6092342503318 | erot = 19.1522264883275 | epot = -223.294605543864 | etot = -181.533144805205 +847000 ekin = 22.8438035235789 | erot = 20.5201034436593 | epot = -223.473679851918 | etot = -180.10977288468 +848000 ekin = 24.096705623773 | erot = 23.2844333976006 | epot = -223.639763222442 | etot = -176.258624201068 +849000 ekin = 23.4884021207942 | erot = 25.3929694182074 | epot = -223.896170953652 | etot = -175.01479941465 +850000 ekin = 22.6242009333951 | erot = 26.9404543040126 | epot = -224.252836199893 | etot = -174.688180962486 +851000 ekin = 22.462800324761 | erot = 26.1722746584294 | epot = -224.607456254157 | etot = -175.972381270966 +852000 ekin = 22.9338232909787 | erot = 26.8967348092924 | epot = -224.962026374242 | etot = -175.131468273971 +853000 ekin = 23.5089803042907 | erot = 26.2817254800077 | epot = -225.253808794644 | etot = -175.463103010346 +854000 ekin = 23.4667891668536 | erot = 26.9521294085684 | epot = -225.450940504292 | etot = -175.03202192887 +855000 ekin = 22.8308419775732 | erot = 26.0448263395011 | epot = -225.58818928127 | etot = -176.712520964196 +856000 ekin = 22.8838807708131 | erot = 28.3173269449285 | epot = -225.61075714919 | etot = -174.409549433448 +857000 ekin = 23.1624988447929 | erot = 28.1731020031475 | epot = -225.539880019331 | etot = -174.204279171391 +858000 ekin = 23.010544463387 | erot = 27.4142307819788 | epot = -225.412270604551 | etot = -174.987495359185 +859000 ekin = 22.7753414049503 | erot = 27.6211492713748 | epot = -225.124163927943 | etot = -174.727673251618 +860000 ekin = 23.2703861283527 | erot = 24.9426356523561 | epot = -224.786259608365 | etot = -176.573237827656 +861000 ekin = 23.7729389676944 | erot = 24.8447311566921 | epot = -224.563551923108 | etot = -175.945881798722 +862000 ekin = 23.5340740192712 | erot = 24.4915624205987 | epot = -224.357805969819 | etot = -176.332169529949 +863000 ekin = 23.7375308575266 | erot = 24.2323944373344 | epot = -224.144044493851 | etot = -176.17411919899 +864000 ekin = 23.3716941352973 | erot = 22.3641269665702 | epot = -223.879914649663 | etot = -178.144093547796 +865000 ekin = 23.1186430050472 | erot = 22.7161380633252 | epot = -223.612787576836 | etot = -177.778006508463 +866000 ekin = 22.0842043208688 | erot = 24.9778691380164 | epot = -223.307430080952 | etot = -176.245356622066 +867000 ekin = 21.1657335889336 | erot = 26.0383220824095 | epot = -223.101208746092 | etot = -175.897153074749 +868000 ekin = 20.7974073535693 | erot = 26.8327425921659 | epot = -222.794942007792 | etot = -175.164792062057 +869000 ekin = 20.4042118249737 | erot = 27.1429100482463 | epot = -222.436116261228 | etot = -174.888994388008 +870000 ekin = 20.1957141053955 | erot = 25.7366487329437 | epot = -221.955207275389 | etot = -176.02284443705 +871000 ekin = 20.2123557957261 | erot = 25.1939802920791 | epot = -221.256690821026 | etot = -175.850354733221 +872000 ekin = 20.4032419950175 | erot = 25.4624355027898 | epot = -220.516968111741 | etot = -174.651290613934 +873000 ekin = 19.7555498360178 | erot = 24.5861053407173 | epot = -219.769573418505 | etot = -175.42791824177 +874000 ekin = 18.6683455164676 | erot = 24.6077624002317 | epot = -219.119875205566 | etot = -175.843767288867 +875000 ekin = 18.1744504561662 | erot = 24.6987338548905 | epot = -218.47231102186 | etot = -175.599126710803 +876000 ekin = 18.4401297958598 | erot = 25.8115012454218 | epot = -217.9495809478 | etot = -173.697949906518 +877000 ekin = 17.664381190264 | erot = 26.0938124408268 | epot = -217.613305746208 | etot = -173.855112115117 +878000 ekin = 17.5155425895501 | erot = 26.1251978929977 | epot = -217.353846093228 | etot = -173.71310561068 +879000 ekin = 18.0158870329902 | erot = 22.9229967356032 | epot = -217.142818533763 | etot = -176.20393476517 +880000 ekin = 18.2898091775908 | erot = 21.9678230763756 | epot = -216.947884971478 | etot = -176.690252717512 +881000 ekin = 18.2557212304153 | erot = 20.7986777914948 | epot = -216.867472880906 | etot = -177.813073858995 +882000 ekin = 18.6882799858829 | erot = 22.2873864360058 | epot = -217.05073780239 | etot = -176.075071380501 +883000 ekin = 18.9334632698957 | erot = 21.3254259967097 | epot = -217.335733022766 | etot = -177.076843756161 +884000 ekin = 19.7058560972579 | erot = 20.8095031819962 | epot = -217.759932525085 | etot = -177.244573245831 +885000 ekin = 20.2112631550784 | erot = 19.5575411920434 | epot = -218.268786439491 | etot = -178.49998209237 +886000 ekin = 20.7002616226387 | erot = 19.310776902867 | epot = -218.766008187746 | etot = -178.75496966224 +887000 ekin = 21.556043787289 | erot = 18.6474685520941 | epot = -219.158663992651 | etot = -178.955151653268 +888000 ekin = 21.3334930006689 | erot = 20.4856021155481 | epot = -219.579651710559 | etot = -177.760556594342 +889000 ekin = 22.171697390566 | erot = 20.6166150577233 | epot = -220.153325957315 | etot = -177.365013509026 +890000 ekin = 22.2345451037052 | erot = 21.2895106408631 | epot = -220.540453919156 | etot = -177.016398174588 +891000 ekin = 22.2608122330327 | erot = 20.1682134340203 | epot = -220.830256027334 | etot = -178.401230360281 +892000 ekin = 22.2667041004928 | erot = 21.1835211310339 | epot = -220.974423299556 | etot = -177.52419806803 +893000 ekin = 22.8785998921146 | erot = 22.2656591807102 | epot = -220.854501706686 | etot = -175.710242633862 +894000 ekin = 22.7070083180718 | erot = 20.7443672875634 | epot = -220.57293320363 | etot = -177.121557597995 +895000 ekin = 22.4994314958752 | erot = 20.2750367527769 | epot = -220.21529694266 | etot = -177.440828694008 +896000 ekin = 22.6862504668757 | erot = 21.9474616043293 | epot = -219.676966141549 | etot = -175.043254070344 +897000 ekin = 22.4101657769622 | erot = 20.2849313539379 | epot = -218.954521501181 | etot = -176.259424370281 +898000 ekin = 22.6067604772945 | erot = 22.1361684291271 | epot = -218.088311088299 | etot = -173.345382181877 +899000 ekin = 22.6002362519927 | erot = 22.9443785260411 | epot = -217.224223257415 | etot = -171.679608479382 +900000 ekin = 22.2271969756017 | erot = 21.2795539705332 | epot = -216.378348455151 | etot = -172.871597509016 +901000 ekin = 22.049601241704 | erot = 19.6983125737511 | epot = -215.642075676261 | etot = -173.894161860806 +902000 ekin = 21.5373973946795 | erot = 20.0636413054755 | epot = -215.059151442717 | etot = -173.458112742562 +903000 ekin = 21.3273338630826 | erot = 20.6238147912146 | epot = -214.498710762212 | etot = -172.547562107915 +904000 ekin = 21.0822000097366 | erot = 21.2140090803987 | epot = -214.106117024932 | etot = -171.809907934796 +905000 ekin = 20.688573504515 | erot = 23.6425315011056 | epot = -213.989802974573 | etot = -169.658697968952 +906000 ekin = 20.8777040514165 | erot = 22.1389592583989 | epot = -213.961705252052 | etot = -170.945041942237 +907000 ekin = 21.5380348777401 | erot = 20.2343470856017 | epot = -214.064513257377 | etot = -172.292131294036 +908000 ekin = 20.9274847289174 | erot = 22.9159415344444 | epot = -214.205523604128 | etot = -170.362097340766 +909000 ekin = 20.7056821583171 | erot = 23.1534436178424 | epot = -214.128940350364 | etot = -170.269814574204 +910000 ekin = 20.6850690694788 | erot = 21.783469726861 | epot = -213.91187960968 | etot = -171.44334081334 +911000 ekin = 20.4049026492844 | erot = 24.4277842653814 | epot = -213.485163443353 | etot = -168.652476528687 +912000 ekin = 20.6124368604298 | erot = 25.2278717850118 | epot = -212.994133996415 | etot = -167.153825350974 +913000 ekin = 20.3761012114308 | erot = 24.7723910910313 | epot = -212.657154422535 | etot = -167.508662120073 +914000 ekin = 19.8968997426853 | erot = 25.4410819754834 | epot = -212.497368647685 | etot = -167.159386929516 +915000 ekin = 19.9950171951882 | erot = 25.9419095773569 | epot = -212.507529869006 | etot = -166.570603096461 +916000 ekin = 19.6549262075363 | erot = 24.538237997724 | epot = -212.481735916643 | etot = -168.288571711383 +917000 ekin = 19.1943251031612 | erot = 24.31332627058 | epot = -212.593107757692 | etot = -169.085456383951 +918000 ekin = 18.3242362402623 | erot = 22.0402118609707 | epot = -212.817817515526 | etot = -172.453369414293 +919000 ekin = 18.4622091649616 | erot = 22.0712625398805 | epot = -213.248725483561 | etot = -172.715253778719 +920000 ekin = 19.2487751773886 | erot = 25.3359478866229 | epot = -213.780255594758 | etot = -169.195532530746 +921000 ekin = 19.5018854862383 | erot = 23.5233553159472 | epot = -214.227012786969 | etot = -171.201771984784 +922000 ekin = 20.0460346272463 | erot = 23.3015862848816 | epot = -214.628134308544 | etot = -171.280513396416 +923000 ekin = 19.2900442060425 | erot = 21.7882354465828 | epot = -215.132996794542 | etot = -174.054717141917 +924000 ekin = 19.8084784518446 | erot = 20.6067657458497 | epot = -215.520425153804 | etot = -175.10518095611 +925000 ekin = 19.4297747207056 | erot = 19.7971794451035 | epot = -215.775169090021 | etot = -176.548214924211 +926000 ekin = 19.6579133002046 | erot = 19.0438552077666 | epot = -215.748052097731 | etot = -177.04628358976 +927000 ekin = 20.4195662533946 | erot = 18.9593050109652 | epot = -215.618862876762 | etot = -176.239991612402 +928000 ekin = 20.4817836282247 | erot = 18.9847825923888 | epot = -215.304393191577 | etot = -175.837826970963 +929000 ekin = 20.9504941576429 | erot = 19.7784806309953 | epot = -214.727990541094 | etot = -173.999015752456 +930000 ekin = 21.1315408433683 | erot = 20.6616164444539 | epot = -214.061785502445 | etot = -172.268628214623 +931000 ekin = 21.2634088922109 | erot = 21.9365830714564 | epot = -213.529347543443 | etot = -170.329355579775 +932000 ekin = 21.006213211584 | erot = 21.2825267850011 | epot = -212.999183574852 | etot = -170.710443578267 +933000 ekin = 21.2284411209639 | erot = 20.8232596682586 | epot = -212.371172372981 | etot = -170.319471583758 +934000 ekin = 20.5279385282457 | erot = 20.1701889387579 | epot = -211.858985221721 | etot = -171.160857754718 +935000 ekin = 20.1948548273404 | erot = 19.538371480896 | epot = -211.862647749463 | etot = -172.129421441226 +936000 ekin = 20.1806679134658 | erot = 21.4990281973767 | epot = -212.443949037452 | etot = -170.76425292661 +937000 ekin = 20.0545914091422 | erot = 20.9834617113798 | epot = -213.292670869919 | etot = -172.254617749397 +938000 ekin = 19.8082215701157 | erot = 20.8974589230379 | epot = -214.037804111151 | etot = -173.332123617997 +939000 ekin = 20.3649856793841 | erot = 23.9090631210053 | epot = -214.809663951944 | etot = -170.535615151554 +940000 ekin = 20.9455103352144 | erot = 24.9039051347133 | epot = -215.699887091858 | etot = -169.850471621931 +941000 ekin = 22.0008473383399 | erot = 23.3113935488402 | epot = -216.614986710114 | etot = -171.302745822934 +942000 ekin = 21.6408089485804 | erot = 26.4701413664084 | epot = -217.436072618249 | etot = -169.32512230326 +943000 ekin = 22.0375713327493 | erot = 23.8525644765125 | epot = -218.064504556064 | etot = -172.174368746803 +944000 ekin = 21.3825689791004 | erot = 22.0065856356145 | epot = -218.486120233654 | etot = -175.096965618939 +945000 ekin = 20.850173972681 | erot = 21.1332702356783 | epot = -218.794495873448 | etot = -176.811051665089 +946000 ekin = 20.4139375222148 | erot = 23.6679631776017 | epot = -219.021459743601 | etot = -174.939559043785 +947000 ekin = 20.1906398813672 | erot = 26.5654138598139 | epot = -218.929211499128 | etot = -172.173157757947 +948000 ekin = 20.1586787090284 | erot = 25.3617860657906 | epot = -218.683588417106 | etot = -173.163123642287 +949000 ekin = 20.6015087780768 | erot = 24.0216151369725 | epot = -218.644352518059 | etot = -174.02122860301 +950000 ekin = 20.7471893785302 | erot = 25.3619181001311 | epot = -218.710402012473 | etot = -172.601294533811 +951000 ekin = 20.2569076833938 | erot = 27.0210577095201 | epot = -218.988213515806 | etot = -171.710248122892 +952000 ekin = 20.5584159627657 | erot = 27.2103033079755 | epot = -219.159574869077 | etot = -171.390855598336 +953000 ekin = 21.7412270180337 | erot = 25.7395142553205 | epot = -219.276981606574 | etot = -171.79624033322 +954000 ekin = 22.5769744101438 | erot = 23.3851809606138 | epot = -219.432021398479 | etot = -173.469866027721 +955000 ekin = 22.7540917406293 | erot = 24.0485022563637 | epot = -219.45122924006 | etot = -172.648635243067 +956000 ekin = 23.6959292084454 | erot = 24.2542500120269 | epot = -219.324912206847 | etot = -171.374732986375 +957000 ekin = 24.5172263085672 | erot = 24.1459598029485 | epot = -219.163645858039 | etot = -170.500459746523 +958000 ekin = 25.8225599553336 | erot = 23.6654996104887 | epot = -219.159019217903 | etot = -169.670959652081 +959000 ekin = 26.8068645926446 | erot = 25.0211786091659 | epot = -219.23531458736 | etot = -167.40727138555 +960000 ekin = 26.5999695579089 | erot = 25.6266836486181 | epot = -219.112393893106 | etot = -166.885740686579 +961000 ekin = 27.0539782988757 | erot = 26.1135586378242 | epot = -218.901327623641 | etot = -165.733790686941 +962000 ekin = 27.3128371491059 | erot = 25.6398136135623 | epot = -218.716820658053 | etot = -165.764169895385 +963000 ekin = 27.5776608737564 | erot = 24.2328598021347 | epot = -218.565342926505 | etot = -166.754822250614 +964000 ekin = 28.434847779201 | erot = 23.0688699860552 | epot = -218.32159079768 | etot = -166.817873032424 +965000 ekin = 27.9989611524549 | erot = 21.1729542648574 | epot = -217.935512501719 | etot = -168.763597084407 +966000 ekin = 28.1906276758125 | erot = 19.7596499447264 | epot = -217.551246311047 | etot = -169.600968690508 +967000 ekin = 28.1299488148111 | erot = 19.7764414549918 | epot = -217.022765960343 | etot = -169.11637569054 +968000 ekin = 27.2553372938565 | erot = 18.6432061694697 | epot = -216.345481598031 | etot = -170.446938134704 +969000 ekin = 27.3975194660702 | erot = 16.7046773675797 | epot = -215.471813515321 | etot = -171.369616681671 +970000 ekin = 26.2092304427085 | erot = 16.6741476212952 | epot = -214.618004397777 | etot = -171.734626333774 +971000 ekin = 25.4753520862258 | erot = 16.4961256389214 | epot = -213.774217411075 | etot = -171.802739685927 +972000 ekin = 25.1338150886746 | erot = 17.5885931811208 | epot = -212.941007560394 | etot = -170.218599290598 +973000 ekin = 23.9980459819068 | erot = 19.2413290657419 | epot = -212.209972657659 | etot = -168.97059761001 +974000 ekin = 23.1991915243631 | erot = 20.5621498503079 | epot = -211.643302372093 | etot = -167.881960997422 +975000 ekin = 22.0936708905994 | erot = 23.8925799416044 | epot = -211.258183683576 | etot = -165.271932851372 +976000 ekin = 21.5284614810504 | erot = 24.4823848282085 | epot = -210.871321753255 | etot = -164.860475443996 +977000 ekin = 20.9102492410769 | erot = 21.693728956875 | epot = -210.421620122539 | etot = -167.817641924587 +978000 ekin = 20.5534455754244 | erot = 21.4137671023852 | epot = -210.104378292213 | etot = -168.137165614403 +979000 ekin = 20.4475545334837 | erot = 21.7023482062785 | epot = -209.997680361419 | etot = -167.847777621657 +980000 ekin = 20.0153051482561 | erot = 22.1641624026467 | epot = -209.89453747175 | etot = -167.715069920847 +981000 ekin = 19.2553377922842 | erot = 21.6998257958764 | epot = -209.890607062706 | etot = -168.935443474545 +982000 ekin = 19.3602504755725 | erot = 22.71183002751 | epot = -209.817363885782 | etot = -167.7452833827 +983000 ekin = 19.9918630693289 | erot = 23.202269542363 | epot = -209.824553681854 | etot = -166.630421070162 +984000 ekin = 20.2229931630647 | erot = 22.783376358611 | epot = -209.980959689712 | etot = -166.974590168037 +985000 ekin = 20.1271575518484 | erot = 25.8324951123609 | epot = -210.176274954526 | etot = -164.216622290317 +986000 ekin = 19.8065574143083 | erot = 25.7086232557777 | epot = -210.259482005916 | etot = -164.74430133583 +987000 ekin = 19.8241962308738 | erot = 27.3477557937439 | epot = -210.338061448385 | etot = -163.166109423767 +988000 ekin = 20.5802327460373 | erot = 26.5177798191887 | epot = -210.374636605805 | etot = -163.276624040579 +989000 ekin = 19.8243827036663 | erot = 25.0249543132842 | epot = -210.405555790817 | etot = -165.556218773867 +990000 ekin = 19.6784859521663 | erot = 25.0211614919117 | epot = -210.536148192301 | etot = -165.836500748223 +991000 ekin = 19.8800072497794 | erot = 23.9545983908763 | epot = -210.811356988255 | etot = -166.976751347599 +992000 ekin = 19.9500698690931 | erot = 23.5129947805019 | epot = -211.184932089162 | etot = -167.721867439567 +993000 ekin = 18.937341089784 | erot = 23.1942485295875 | epot = -211.832628892927 | etot = -169.701039273555 +994000 ekin = 19.0566139838972 | erot = 23.5902607657524 | epot = -212.751294519113 | etot = -170.104419769464 +995000 ekin = 19.600538964917 | erot = 24.2017471939332 | epot = -213.671202895863 | etot = -169.868916737012 +996000 ekin = 20.3648160827738 | erot = 24.5056692824139 | epot = -214.567571801734 | etot = -169.697086436546 +997000 ekin = 20.6784197154575 | erot = 22.6383548571427 | epot = -215.397393210187 | etot = -172.080618637587 +998000 ekin = 21.27338897749 | erot = 21.4812766210868 | epot = -216.126312680602 | etot = -173.371647082025 +999000 ekin = 22.1968344281123 | erot = 22.7999859685056 | epot = -216.784980184639 | etot = -171.788159788021 +1000000 ekin = 22.6406306102505 | erot = 22.5936369544571 | epot = -217.43832313152 | etot = -172.204055566812 + 1000000 303.8185 -221.63969 4.201369 -194.79769 -0.0039208577 39304000 +Loop time of 52.1772 on 4 procs for 1000000 steps with 26 atoms + +Performance: 28.250 ns/day, 0.850 hours/ns, 19165.450 timesteps/s, 498.302 katom-step/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 | 16.653 | 24.637 | 41.068 | 196.4 | 47.22 +Bond | 0.48356 | 0.63927 | 0.80015 | 17.6 | 1.23 +Neigh | 0.014011 | 0.014287 | 0.01458 | 0.2 | 0.03 +Comm | 6.7344 | 23.772 | 31.096 | 205.7 | 45.56 +Output | 0.12082 | 0.13899 | 0.14687 | 2.8 | 0.27 +Modify | 1.8628 | 2.4412 | 3.0041 | 33.6 | 4.68 +Other | | 0.5347 | | | 1.02 + +Nlocal: 6.5 ave 10 max 3 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 19.5 ave 23 max 16 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 75.25 ave 182 max 25 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 ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:52 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.1 new file mode 100644 index 0000000000..f812593d4d --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.1 @@ -0,0 +1,1276 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +variable number equal 8 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 8 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + 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 = 0.009 seconds + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # 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 * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 5+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 5 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 5 8 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 6+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 6 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 6 7 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, 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 48.03269686950012 (../comm.cpp:739) +0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 +Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 299.91159 -228.12763 5.3145589 -200.46358 0.037365999 39304000 +1000 ekin = 22.8379863364631 | erot = 20.8727077214658 | epot = -223.40247948455 | etot = -179.691785426621 +2000 ekin = 22.7811305214841 | erot = 22.642319354707 | epot = -224.256117760205 | etot = -178.832667884014 +3000 ekin = 23.3007102476489 | erot = 24.7866780853993 | epot = -225.012681837824 | etot = -176.925293504776 +4000 ekin = 22.7903421051578 | erot = 24.569247173836 | epot = -225.53962239349 | etot = -178.180033114497 +5000 ekin = 22.19925646023 | erot = 25.6289473462429 | epot = -225.721034396187 | etot = -177.892830589714 +6000 ekin = 22.3860723428343 | erot = 25.7078570981677 | epot = -225.520727206183 | etot = -177.426797765181 +7000 ekin = 22.6093903901514 | erot = 24.8279594754098 | epot = -225.139767140542 | etot = -177.702417274981 +8000 ekin = 22.3366506221221 | erot = 25.3490822995746 | epot = -224.659830672346 | etot = -176.97409775065 +9000 ekin = 22.1017491922176 | erot = 23.8561173282126 | epot = -224.102470196007 | etot = -178.144603675577 +10000 ekin = 21.3469487217786 | erot = 23.034985278251 | epot = -223.591750396367 | etot = -179.209816396337 +11000 ekin = 20.5717104541852 | erot = 24.8615565294047 | epot = -223.484019303241 | etot = -178.050752319652 +12000 ekin = 20.411935484151 | erot = 25.1271441409211 | epot = -223.751373801975 | etot = -178.212294176903 +13000 ekin = 20.2798810279148 | erot = 24.281806390477 | epot = -224.390777503839 | etot = -179.829090085447 +14000 ekin = 19.6242363441233 | erot = 26.8542751690783 | epot = -225.215820819941 | etot = -178.73730930674 +15000 ekin = 20.0818097074935 | erot = 29.2937195480841 | epot = -226.167773981604 | etot = -176.792244726026 +16000 ekin = 19.6823418822516 | erot = 30.3811175824271 | epot = -227.408076260742 | etot = -177.344616796063 +17000 ekin = 19.5450698280734 | erot = 32.5391774659612 | epot = -228.808347823448 | etot = -176.724100529413 +18000 ekin = 20.0756319264279 | erot = 33.5672084608192 | epot = -230.110512386278 | etot = -176.467671999031 +19000 ekin = 19.6603874622079 | erot = 32.528542938808 | epot = -231.207417420873 | etot = -179.018487019857 +20000 ekin = 19.5984395633796 | erot = 31.3606067961676 | epot = -232.171981685224 | etot = -181.212935325677 +21000 ekin = 19.8375798064082 | erot = 31.8939937172914 | epot = -232.880097232772 | etot = -181.148523709072 +22000 ekin = 19.9286085655832 | erot = 30.5391742384594 | epot = -233.322303895413 | etot = -182.85452109137 +23000 ekin = 20.1661434732298 | erot = 30.6973170954371 | epot = -233.687536932121 | etot = -182.824076363455 +24000 ekin = 20.5065436368894 | erot = 30.0297091428477 | epot = -233.956998583432 | etot = -183.420745803695 +25000 ekin = 20.529858609709 | erot = 27.1945410830961 | epot = -233.994416252181 | etot = -186.270016559376 +26000 ekin = 20.699035687076 | erot = 29.09174515188 | epot = -233.720969470337 | etot = -183.930188631381 +27000 ekin = 20.7350777764672 | erot = 28.5961324745054 | epot = -233.307821216305 | etot = -183.976610965332 +28000 ekin = 21.1532240716935 | erot = 27.7486079543453 | epot = -232.966688262262 | etot = -184.064856236223 +29000 ekin = 21.3118506902676 | erot = 25.736471201621 | epot = -232.759622611367 | etot = -185.711300719478 +30000 ekin = 20.9513131899827 | erot = 26.876741160358 | epot = -232.673474007172 | etot = -184.845419656831 +31000 ekin = 21.3216486612277 | erot = 26.2777465254033 | epot = -232.609223688159 | etot = -185.009828501528 +32000 ekin = 22.0969166841928 | erot = 24.7959897585166 | epot = -232.612526553891 | etot = -185.719620111181 +33000 ekin = 22.875370966078 | erot = 24.1467590540463 | epot = -232.688992091586 | etot = -185.666862071462 +34000 ekin = 23.5405053823873 | erot = 22.7415684492007 | epot = -232.615611352503 | etot = -186.333537520915 +35000 ekin = 23.7257555349787 | erot = 26.8191624133874 | epot = -232.23498680623 | etot = -181.690068857864 +36000 ekin = 23.2515945340346 | erot = 23.8280794869285 | epot = -231.753024246269 | etot = -184.673350225306 +37000 ekin = 23.8513426401361 | erot = 25.6368246142449 | epot = -231.060980894716 | etot = -181.572813640335 +38000 ekin = 23.8781935722645 | erot = 22.7747736894791 | epot = -230.152104757751 | etot = -183.499137496008 +39000 ekin = 23.3884393320053 | erot = 22.6925700673075 | epot = -229.140534316443 | etot = -183.05952491713 +40000 ekin = 22.7413687353909 | erot = 21.4736378452411 | epot = -228.265631373339 | etot = -184.050624792707 +41000 ekin = 23.2348935054145 | erot = 21.0108525021673 | epot = -227.75573531584 | etot = -183.509989308258 +42000 ekin = 23.3940171890425 | erot = 22.1904243568237 | epot = -227.643506146239 | etot = -182.059064600373 +43000 ekin = 23.2681022018539 | erot = 21.7837756583263 | epot = -227.855518729869 | etot = -182.803640869689 +44000 ekin = 23.5393535337972 | erot = 20.7730908198455 | epot = -228.246566278463 | etot = -183.93412192482 +45000 ekin = 24.1405649747358 | erot = 20.1728652780817 | epot = -228.807425059799 | etot = -184.493994806982 +46000 ekin = 24.585245817982 | erot = 21.0236670642408 | epot = -229.213686304167 | etot = -183.604773421944 +47000 ekin = 24.1560413910622 | erot = 19.6811193727542 | epot = -229.413234324251 | etot = -185.576073560435 +48000 ekin = 23.5246878727431 | erot = 19.721180663017 | epot = -229.434759182691 | etot = -186.188890646931 +49000 ekin = 23.1670415745661 | erot = 22.5501021659482 | epot = -229.177266193688 | etot = -183.460122453174 +50000 ekin = 22.8223612259816 | erot = 22.567605149626 | epot = -228.600859944765 | etot = -183.210893569157 +51000 ekin = 22.9120987888545 | erot = 21.0527888961203 | epot = -227.77037262561 | etot = -183.805484940635 +52000 ekin = 22.187626079843 | erot = 20.5194847365121 | epot = -226.835169897986 | etot = -184.128059081631 +53000 ekin = 21.3650052806676 | erot = 20.2770735131344 | epot = -225.807155710179 | etot = -184.165076916377 +54000 ekin = 20.4303417025859 | erot = 17.9973021512008 | epot = -224.896097666587 | etot = -186.468453812801 +55000 ekin = 19.714913763396 | erot = 18.5590407326034 | epot = -224.06259658443 | etot = -185.788642088431 +56000 ekin = 19.685159503242 | erot = 20.0732971833202 | epot = -223.279023832763 | etot = -183.520567146201 +57000 ekin = 19.060196259904 | erot = 18.256095629202 | epot = -222.84333391372 | etot = -185.527042024614 +58000 ekin = 18.5841091049986 | erot = 19.1515036320309 | epot = -222.696024269362 | etot = -184.960411532333 +59000 ekin = 18.0414625414599 | erot = 18.2275847003703 | epot = -222.821981249891 | etot = -186.55293400806 +60000 ekin = 18.2103913071538 | erot = 18.4755642418172 | epot = -223.234305836724 | etot = -186.548350287753 +61000 ekin = 17.9869947125514 | erot = 22.4458503852164 | epot = -223.797760245785 | etot = -183.364915148017 +62000 ekin = 18.1431070502485 | erot = 21.7652022985207 | epot = -224.318306232552 | etot = -184.409996883783 +63000 ekin = 17.973357520257 | erot = 21.6688824771829 | epot = -224.735623623494 | etot = -185.093383626054 +64000 ekin = 17.8102495654737 | erot = 21.8723940899094 | epot = -225.323991291355 | etot = -185.641347635972 +65000 ekin = 18.0338529130483 | erot = 22.1181740951059 | epot = -225.877150411024 | etot = -185.72512340287 +66000 ekin = 18.1822893834801 | erot = 21.7465005263719 | epot = -226.185684363613 | etot = -186.256894453761 +67000 ekin = 18.5240194292997 | erot = 23.3964917870366 | epot = -226.365163861592 | etot = -184.444652645256 +68000 ekin = 18.5155376828975 | erot = 20.9719183620335 | epot = -226.451473665725 | etot = -186.964017620794 +69000 ekin = 18.6323014683072 | erot = 20.588171070637 | epot = -226.648083130375 | etot = -187.427610591431 +70000 ekin = 19.5343933745558 | erot = 17.5472322005953 | epot = -226.977679956235 | etot = -189.896054381084 +71000 ekin = 20.2276605685904 | erot = 16.3663260398183 | epot = -227.393323574632 | etot = -190.799336966224 +72000 ekin = 20.3130284812279 | erot = 16.4497414610662 | epot = -228.013381961156 | etot = -191.250612018862 +73000 ekin = 21.0477998518383 | erot = 15.4406791831341 | epot = -228.675590564562 | etot = -192.187111529589 +74000 ekin = 21.7371512650598 | erot = 17.5352725761175 | epot = -229.494527276336 | etot = -190.222103435159 +75000 ekin = 22.6680122759915 | erot = 18.5419401178599 | epot = -230.463408123768 | etot = -189.253455729917 +76000 ekin = 23.0346115082234 | erot = 19.8636379382539 | epot = -231.254905942531 | etot = -188.356656496053 +77000 ekin = 23.2797429827865 | erot = 19.7434715156692 | epot = -231.721208677509 | etot = -188.697994179053 +78000 ekin = 23.4106393811464 | erot = 19.4211385461251 | epot = -231.892259154973 | etot = -189.060481227701 +79000 ekin = 23.4632537757978 | erot = 18.8653049537082 | epot = -231.690998177985 | etot = -189.362439448479 +80000 ekin = 23.3884971334889 | erot = 18.1174271773692 | epot = -231.118174876358 | etot = -189.6122505655 +81000 ekin = 23.5022754315906 | erot = 17.1755695884554 | epot = -230.398467043008 | etot = -189.720622022962 +82000 ekin = 23.0472842217945 | erot = 17.2373445724549 | epot = -229.638468243904 | etot = -189.353839449655 +83000 ekin = 21.5042588722365 | erot = 16.786367445308 | epot = -228.921540236372 | etot = -190.630913918827 +84000 ekin = 22.1329940094216 | erot = 16.2632055631471 | epot = -228.335250260719 | etot = -189.93905068815 +85000 ekin = 20.9154057430379 | erot = 16.6557644544218 | epot = -227.803085954943 | etot = -190.231915757484 +86000 ekin = 20.6981517687592 | erot = 18.6120855140407 | epot = -227.283699712715 | etot = -187.973462429915 +87000 ekin = 20.7059776963377 | erot = 18.1357410469598 | epot = -226.805480829165 | etot = -187.963762085867 +88000 ekin = 20.5112535017457 | erot = 17.8809983821762 | epot = -226.459696318129 | etot = -188.067444434207 +89000 ekin = 20.6525596514182 | erot = 20.4133880492623 | epot = -226.205468820861 | etot = -185.139521120181 +90000 ekin = 20.695293192409 | erot = 20.3370512782838 | epot = -225.953852764959 | etot = -184.921508294267 +91000 ekin = 19.7682690703159 | erot = 23.8787808356902 | epot = -225.655385288229 | etot = -182.008335382223 +92000 ekin = 19.6828792607911 | erot = 22.5766537107148 | epot = -225.535582585193 | etot = -183.276049613687 +93000 ekin = 19.3048520995758 | erot = 20.6317228268703 | epot = -225.547774602348 | etot = -185.611199675902 +94000 ekin = 19.028411935034 | erot = 20.0568093447086 | epot = -225.530355910562 | etot = -186.445134630819 +95000 ekin = 18.5452655948058 | erot = 22.9286015621929 | epot = -225.523849045322 | etot = -184.049981888323 +96000 ekin = 18.3728256439782 | erot = 25.039495486179 | epot = -225.537862748503 | etot = -182.125541618346 +97000 ekin = 17.9426894203414 | erot = 28.5848563795549 | epot = -225.638824537989 | etot = -179.111278738092 +98000 ekin = 17.5850264746273 | erot = 26.5739649306284 | epot = -225.648647927869 | etot = -181.489656522613 +99000 ekin = 17.3808762582936 | erot = 24.7289180187015 | epot = -225.594130307751 | etot = -183.484336030756 +100000 ekin = 17.3273680270292 | erot = 22.7273796979409 | epot = -225.299321148282 | etot = -185.244573423312 +101000 ekin = 17.0042319903592 | erot = 20.8052793029198 | epot = -225.102935121042 | etot = -187.293423827763 +102000 ekin = 17.05502613973 | erot = 21.316603586839 | epot = -224.890904735916 | etot = -186.519275009347 +103000 ekin = 17.2263904973081 | erot = 20.3710964353458 | epot = -224.753273552475 | etot = -187.155786619821 +104000 ekin = 16.7943747317823 | erot = 21.7185799033818 | epot = -224.555386740442 | etot = -186.042432105278 +105000 ekin = 16.6865175024786 | erot = 20.0200455556502 | epot = -224.47221260965 | etot = -187.765649551522 +106000 ekin = 16.5925867843767 | erot = 21.7048075291456 | epot = -224.380087441128 | etot = -186.082693127606 +107000 ekin = 17.2054452998434 | erot = 22.6546685111546 | epot = -224.481631442089 | etot = -184.621517631091 +108000 ekin = 16.9267033337673 | erot = 23.5631418034102 | epot = -224.898081411902 | etot = -184.408236274724 +109000 ekin = 17.3821452346864 | erot = 25.9049365088352 | epot = -225.621226955643 | etot = -182.334145212121 +110000 ekin = 17.5124448065073 | erot = 27.8801611895846 | epot = -226.410419972689 | etot = -181.017813976598 +111000 ekin = 18.5487245393564 | erot = 25.6736058140268 | epot = -227.167416210036 | etot = -182.945085856652 +112000 ekin = 19.8365999588111 | erot = 24.2751230291775 | epot = -227.944028021488 | etot = -183.832305033499 +113000 ekin = 20.1722859000849 | erot = 25.3603047130775 | epot = -228.958826647654 | etot = -183.426236034491 +114000 ekin = 20.2870180696113 | erot = 25.6800990417157 | epot = -230.17458939254 | etot = -184.207472281213 +115000 ekin = 21.3318566501428 | erot = 27.1697329853562 | epot = -231.444909631325 | etot = -182.943319995826 +116000 ekin = 22.4210844135644 | erot = 26.004420936002 | epot = -232.710476417833 | etot = -184.284971068267 +117000 ekin = 24.3405871824212 | erot = 25.2077444956265 | epot = -233.933190998453 | etot = -184.384859320406 +118000 ekin = 25.0884094969948 | erot = 26.5527557651617 | epot = -235.048390081924 | etot = -183.407224819767 +119000 ekin = 25.4315051787003 | erot = 26.1546643641889 | epot = -235.858317413788 | etot = -184.272147870899 +120000 ekin = 24.9629495355357 | erot = 25.2895225128999 | epot = -236.253529746916 | etot = -186.00105769848 +121000 ekin = 26.094755391151 | erot = 26.5212744850534 | epot = -236.079647472315 | etot = -183.46361759611 +122000 ekin = 26.1701918491875 | erot = 24.3510759857483 | epot = -235.493876868904 | etot = -184.972609033969 +123000 ekin = 26.4005875446556 | erot = 20.1865632708939 | epot = -234.709375372604 | etot = -188.122224557054 +124000 ekin = 26.3381579249386 | erot = 19.6639335950121 | epot = -233.989222703183 | etot = -187.987131183233 +125000 ekin = 25.4027453417305 | erot = 19.6503648681598 | epot = -233.10224654375 | etot = -188.04913633386 +126000 ekin = 25.3255704653777 | erot = 20.0698371771056 | epot = -232.162556032928 | etot = -186.767148390445 +127000 ekin = 25.0742564529078 | erot = 19.3577482138169 | epot = -231.22010681212 | etot = -186.788102145396 +128000 ekin = 24.1452145463861 | erot = 20.722592883018 | epot = -230.30707206278 | etot = -185.439264633376 +129000 ekin = 24.1836343798902 | erot = 21.1668068192837 | epot = -229.557734556381 | etot = -184.207293357207 +130000 ekin = 23.6272916857115 | erot = 21.0608635320181 | epot = -228.86842777514 | etot = -184.180272557411 +131000 ekin = 23.7733250641655 | erot = 21.7026182128681 | epot = -228.196470483987 | etot = -182.720527206954 +132000 ekin = 22.235523086447 | erot = 22.2423990709498 | epot = -227.377132642704 | etot = -182.899210485307 +133000 ekin = 21.7697258915644 | erot = 21.0688536119307 | epot = -226.678873870809 | etot = -183.840294367314 +134000 ekin = 22.0334013998118 | erot = 23.6876876537064 | epot = -226.110477401204 | etot = -180.389388347686 +135000 ekin = 21.2888725174031 | erot = 23.8731522967533 | epot = -225.586596896472 | etot = -180.424572082316 +136000 ekin = 21.1112833844234 | erot = 23.1441906006998 | epot = -225.02986093909 | etot = -180.774386953966 +137000 ekin = 20.3417544623754 | erot = 19.8373378818128 | epot = -224.306720617089 | etot = -184.127628272901 +138000 ekin = 20.6378655675457 | erot = 20.7041461431297 | epot = -223.935090515208 | etot = -182.593078804533 +139000 ekin = 20.6358768684418 | erot = 19.6349119675149 | epot = -223.695388728766 | etot = -183.42459989281 +140000 ekin = 21.2970180334091 | erot = 20.9859430093584 | epot = -223.44632370732 | etot = -181.163362664552 +141000 ekin = 20.7458666897953 | erot = 22.008168038219 | epot = -223.471675354103 | etot = -180.717640626089 +142000 ekin = 21.6581543402664 | erot = 22.1925330545729 | epot = -223.759999018087 | etot = -179.909311623248 +143000 ekin = 22.137676382598 | erot = 19.8438720355801 | epot = -223.992076444275 | etot = -182.010528026097 +144000 ekin = 21.4512214487569 | erot = 21.2911862274696 | epot = -224.211315350262 | etot = -181.468907674035 +145000 ekin = 21.1677590228455 | erot = 20.1765379829327 | epot = -224.433855912986 | etot = -183.089558907207 +146000 ekin = 21.2954143160548 | erot = 22.315786511802 | epot = -224.708745433142 | etot = -181.097544605285 +147000 ekin = 20.9304440285978 | erot = 24.2948847043021 | epot = -224.826442145057 | etot = -179.601113412157 +148000 ekin = 20.9920002123677 | erot = 25.1867007165295 | epot = -225.027893064869 | etot = -178.849192135972 +149000 ekin = 20.4937916688861 | erot = 25.3412194127539 | epot = -225.235228138764 | etot = -179.400217057124 +150000 ekin = 20.240788496008 | erot = 24.5936585831824 | epot = -225.22294490262 | etot = -180.38849782343 +151000 ekin = 20.1765587397768 | erot = 23.3198992588029 | epot = -224.965480891794 | etot = -181.469022893215 +152000 ekin = 19.9049224846628 | erot = 22.8007918896868 | epot = -224.714024114794 | etot = -182.008309740445 +153000 ekin = 20.2049676657018 | erot = 22.194787629535 | epot = -224.584122527196 | etot = -182.184367231959 +154000 ekin = 20.2787333086907 | erot = 23.5668471416538 | epot = -224.632505362968 | etot = -180.786924912624 +155000 ekin = 20.54327508537 | erot = 21.0208344632846 | epot = -225.11524693997 | etot = -183.551137391316 +156000 ekin = 21.1891534249123 | erot = 21.9641402966851 | epot = -225.922181500193 | etot = -182.768887778596 +157000 ekin = 21.9241933405022 | erot = 22.2820243127273 | epot = -226.791928428935 | etot = -182.585710775706 +158000 ekin = 22.1128564636274 | erot = 21.6071323400673 | epot = -227.681294121914 | etot = -183.961305318219 +159000 ekin = 21.9706527338173 | erot = 23.0889220586676 | epot = -228.293622590392 | etot = -183.234047797907 +160000 ekin = 22.1766068917265 | erot = 24.537009024834 | epot = -228.724261272436 | etot = -182.010645355876 +161000 ekin = 22.2585263955668 | erot = 26.3988206054411 | epot = -229.153198320277 | etot = -180.495851319269 +162000 ekin = 23.9956799056614 | erot = 29.0208643540612 | epot = -229.511788677983 | etot = -176.49524441826 +163000 ekin = 24.0427671853836 | erot = 28.5149092203014 | epot = -229.882700364651 | etot = -177.325023958966 +164000 ekin = 24.6404986309622 | erot = 29.8954353563838 | epot = -230.05653220386 | etot = -175.520598216514 +165000 ekin = 25.37837451169 | erot = 29.3458474374449 | epot = -230.021956695543 | etot = -175.297734746409 +166000 ekin = 24.5018301159861 | erot = 27.0572013521953 | epot = -229.807404132493 | etot = -178.248372664311 +167000 ekin = 24.3635902860623 | erot = 25.1004090825066 | epot = -229.418996399617 | etot = -179.954997031048 +168000 ekin = 24.0782799291434 | erot = 23.6106192667051 | epot = -228.790493183835 | etot = -181.101593987986 +169000 ekin = 23.5408370855421 | erot = 21.779214731184 | epot = -228.096753694582 | etot = -182.776701877856 +170000 ekin = 23.3042056991829 | erot = 22.5887621937051 | epot = -227.644704595797 | etot = -181.751736702909 +171000 ekin = 23.1139069856327 | erot = 25.56161061645 | epot = -227.386750672406 | etot = -178.711233070323 +172000 ekin = 22.4125455911307 | erot = 23.9879390948077 | epot = -227.478440821498 | etot = -181.07795613556 +173000 ekin = 21.1650772689554 | erot = 24.037053824746 | epot = -228.027795739756 | etot = -182.825664646054 +174000 ekin = 21.5377174768009 | erot = 25.6623168386594 | epot = -228.810113267544 | etot = -181.610078952084 +175000 ekin = 21.2673885173618 | erot = 25.3358091366212 | epot = -229.601669873776 | etot = -182.998472219792 +176000 ekin = 22.0549078764628 | erot = 25.1987886573552 | epot = -230.199173516198 | etot = -182.94547698238 +177000 ekin = 22.1952451140842 | erot = 26.2074019384157 | epot = -230.449490408395 | etot = -182.046843355895 +178000 ekin = 22.6474601747908 | erot = 23.8569097796671 | epot = -230.486903876126 | etot = -183.982533921668 +179000 ekin = 22.5332951614051 | erot = 24.1586648743825 | epot = -230.249582873377 | etot = -183.55762283759 +180000 ekin = 22.9130954884035 | erot = 22.1104613694639 | epot = -229.757677624187 | etot = -184.73412076632 +181000 ekin = 22.5830672584554 | erot = 20.450357914035 | epot = -229.205005015184 | etot = -186.171579842693 +182000 ekin = 21.7744390453032 | erot = 20.3565453634741 | epot = -228.578765211469 | etot = -186.447780802691 +183000 ekin = 21.3156414739578 | erot = 21.1055168403748 | epot = -227.936610643158 | etot = -185.515452328825 +184000 ekin = 21.4060237522632 | erot = 20.8540585363569 | epot = -227.278789217958 | etot = -185.018706929338 +185000 ekin = 21.4522029742182 | erot = 19.9268287024307 | epot = -226.747540479433 | etot = -185.368508802785 +186000 ekin = 21.1983246906017 | erot = 21.4683722301386 | epot = -226.354347511139 | etot = -183.687650590399 +187000 ekin = 19.690535005356 | erot = 21.6640179195446 | epot = -225.994223499083 | etot = -184.639670574183 +188000 ekin = 19.3802922890703 | erot = 20.3716521999867 | epot = -225.572007065283 | etot = -185.820062576226 +189000 ekin = 18.4695751736414 | erot = 20.9528614806743 | epot = -225.247637250638 | etot = -185.825200596322 +190000 ekin = 17.4681116945173 | erot = 22.2496740454142 | epot = -224.805249640785 | etot = -185.087463900853 +191000 ekin = 16.6191337946719 | erot = 21.4193312202814 | epot = -224.294610310801 | etot = -186.256145295848 +192000 ekin = 16.0143800470349 | erot = 23.3693680596585 | epot = -223.718710211147 | etot = -184.334962104454 +193000 ekin = 15.7997901257216 | erot = 22.8225508042988 | epot = -223.089938646114 | etot = -184.467597716093 +194000 ekin = 15.2217453118598 | erot = 22.7325306996813 | epot = -222.625275149846 | etot = -184.670999138305 +195000 ekin = 15.1719099531695 | erot = 22.4876618724485 | epot = -222.099560622719 | etot = -184.439988797101 +196000 ekin = 15.3343672188822 | erot = 20.7775889118734 | epot = -221.597631501452 | etot = -185.485675370697 +197000 ekin = 14.766048091889 | erot = 19.7842334059676 | epot = -221.252213948545 | etot = -186.701932450688 +198000 ekin = 14.7770693853773 | erot = 20.3688380244553 | epot = -220.957884756875 | etot = -185.811977347042 +199000 ekin = 14.6937058517326 | erot = 22.6205548299113 | epot = -220.829895321234 | etot = -183.51563463959 +200000 ekin = 15.8653653492245 | erot = 20.8741496651364 | epot = -220.921168840223 | etot = -184.181653825862 +201000 ekin = 16.8728289108128 | erot = 23.0954953178473 | epot = -221.24134564708 | etot = -181.27302141842 +202000 ekin = 17.1574797353138 | erot = 22.285557506037 | epot = -221.513124761678 | etot = -182.070087520327 +203000 ekin = 18.4748883214853 | erot = 21.1472224923989 | epot = -221.731230109427 | etot = -182.109119295543 +204000 ekin = 19.2325496005105 | erot = 20.9923779560698 | epot = -221.821935938326 | etot = -181.597008381746 +205000 ekin = 18.4255902998036 | erot = 21.6289651382083 | epot = -222.10565061528 | etot = -182.051095177268 +206000 ekin = 18.5468871013068 | erot = 22.2892911055978 | epot = -222.480026344849 | etot = -181.643848137944 +207000 ekin = 18.9799810220236 | erot = 25.3769178031176 | epot = -222.656627081049 | etot = -178.299728255907 +208000 ekin = 18.985044800951 | erot = 26.4647809474189 | epot = -222.71751731042 | etot = -177.26769156205 +209000 ekin = 19.7564462509297 | erot = 23.7060464556116 | epot = -222.835034583459 | etot = -179.372541876917 +210000 ekin = 18.930059047627 | erot = 21.9791265973624 | epot = -222.75013900049 | etot = -181.840953355501 +211000 ekin = 19.3637206258675 | erot = 20.2144155977342 | epot = -222.884011041863 | etot = -183.305874818262 +212000 ekin = 18.6127906086045 | erot = 18.7836957734051 | epot = -223.131977986675 | etot = -185.735491604666 +213000 ekin = 18.6207275953171 | erot = 18.079576040676 | epot = -223.568944156785 | etot = -186.868640520792 +214000 ekin = 18.0525593583566 | erot = 20.9785428305194 | epot = -224.281741393784 | etot = -185.250639204908 +215000 ekin = 18.4181697813342 | erot = 21.5844731751551 | epot = -225.36589716156 | etot = -185.363254205071 +216000 ekin = 18.1283838147148 | erot = 26.0258037718262 | epot = -226.609028691632 | etot = -182.454841105091 +217000 ekin = 18.5976564529797 | erot = 25.2672310084213 | epot = -227.604708371557 | etot = -183.739820910156 +218000 ekin = 18.6146376310641 | erot = 23.8235521999893 | epot = -228.575434081834 | etot = -186.13724425078 +219000 ekin = 19.3665245563789 | erot = 24.0423091654174 | epot = -229.487172233029 | etot = -186.078338511233 +220000 ekin = 19.0674806968353 | erot = 24.8437141420456 | epot = -230.380897501689 | etot = -186.469702662808 +221000 ekin = 18.7605746437215 | erot = 26.6882095060636 | epot = -231.213347501054 | etot = -185.764563351269 +222000 ekin = 18.2601086357985 | erot = 26.2872383665376 | epot = -231.899871459307 | etot = -187.352524456971 +223000 ekin = 18.450698620632 | erot = 26.0465542803085 | epot = -232.337267696155 | etot = -187.840014795214 +224000 ekin = 18.9891330599031 | erot = 27.8638375428931 | epot = -232.528415379388 | etot = -185.675444776592 +225000 ekin = 19.4927747283068 | erot = 25.801864264556 | epot = -232.780900379235 | etot = -187.486261386372 +226000 ekin = 19.1531460973279 | erot = 30.4806630263034 | epot = -233.077183634691 | etot = -183.44337451106 +227000 ekin = 18.60714463341 | erot = 30.1777908886287 | epot = -232.964109027209 | etot = -184.179173505171 +228000 ekin = 18.4858074214198 | erot = 31.561135296702 | epot = -232.632194016111 | etot = -182.585251297989 +229000 ekin = 18.121165512591 | erot = 31.2764316650807 | epot = -232.253052683513 | etot = -182.855455505842 +230000 ekin = 17.8908234673042 | erot = 27.5438052529654 | epot = -231.968720310839 | etot = -186.534091590569 +231000 ekin = 17.4046011153877 | erot = 24.8124690524392 | epot = -231.614857480412 | etot = -189.397787312585 +232000 ekin = 16.726949239043 | erot = 25.4479901290198 | epot = -231.298988676823 | etot = -189.12404930876 +233000 ekin = 17.4181301789806 | erot = 25.6698394160172 | epot = -231.284274641405 | etot = -188.196305046407 +234000 ekin = 17.2837229866899 | erot = 24.7490838826286 | epot = -231.292369116174 | etot = -189.259562246856 +235000 ekin = 17.8418429383167 | erot = 21.8691418097328 | epot = -231.251575822849 | etot = -191.5405910748 +236000 ekin = 18.2280444396042 | erot = 22.4776949586945 | epot = -231.507293467971 | etot = -190.801554069672 +237000 ekin = 17.5170325906195 | erot = 23.8831905837694 | epot = -232.09911142057 | etot = -190.698888246182 +238000 ekin = 17.5370495415089 | erot = 23.1397896153992 | epot = -232.813601469978 | etot = -192.13676231307 +239000 ekin = 18.5035461424359 | erot = 23.6314853899781 | epot = -233.424851371331 | etot = -191.289819838917 +240000 ekin = 18.2400558551285 | erot = 25.7782971635906 | epot = -233.735423678076 | etot = -189.717070659357 +241000 ekin = 18.3026727766783 | erot = 24.4472869908134 | epot = -233.913575321003 | etot = -191.163615553511 +242000 ekin = 17.7115212204843 | erot = 24.995729162613 | epot = -234.050352631169 | etot = -191.343102248072 +243000 ekin = 17.2078487224333 | erot = 23.9090981344856 | epot = -234.125136273026 | etot = -193.008189416107 +244000 ekin = 16.2099036691328 | erot = 23.5424124480185 | epot = -234.271072794161 | etot = -194.51875667701 +245000 ekin = 16.2853237680124 | erot = 25.6013260460874 | epot = -234.567326279749 | etot = -192.680676465649 +246000 ekin = 15.9877124738648 | erot = 26.4618528423917 | epot = -234.907254123649 | etot = -192.457688807393 +247000 ekin = 16.278912642661 | erot = 25.6305025080533 | epot = -235.38224025519 | etot = -193.472825104476 +248000 ekin = 16.1891212016019 | erot = 26.7270438066868 | epot = -235.85693800343 | etot = -192.940772995142 +249000 ekin = 16.2464500192795 | erot = 27.0261014884008 | epot = -236.177986894745 | etot = -192.905435387065 +250000 ekin = 15.9341143953265 | erot = 30.8738949363089 | epot = -236.535496633727 | etot = -189.727487302092 +251000 ekin = 15.8028184849003 | erot = 32.1505879831005 | epot = -236.688974719602 | etot = -188.735568251601 +252000 ekin = 16.7909168467857 | erot = 32.8335558099614 | epot = -236.645831434934 | etot = -187.021358778187 +253000 ekin = 16.9139273743643 | erot = 29.2781158099218 | epot = -236.579277646039 | etot = -190.387234461753 +254000 ekin = 16.6934725608083 | erot = 29.105191471631 | epot = -236.457570337498 | etot = -190.658906305059 +255000 ekin = 16.9530894051165 | erot = 28.561900354835 | epot = -236.494291914548 | etot = -190.979302154596 +256000 ekin = 16.8565757743705 | erot = 26.1542309529602 | epot = -236.815950729242 | etot = -193.805144001911 +257000 ekin = 16.585149543856 | erot = 27.2044624689905 | epot = -237.076180448211 | etot = -193.286568435365 +258000 ekin = 16.9649893297413 | erot = 29.5003144318717 | epot = -237.125813775239 | etot = -190.660510013626 +259000 ekin = 16.8759816443281 | erot = 28.8592698754747 | epot = -237.185288834274 | etot = -191.450037314471 +260000 ekin = 16.9796890464332 | erot = 27.618877966906 | epot = -237.312226590128 | etot = -192.713659576789 +261000 ekin = 17.1257291800673 | erot = 26.9320058611979 | epot = -237.262614695238 | etot = -193.204879653972 +262000 ekin = 17.6923394447622 | erot = 27.2700259360803 | epot = -237.143815143362 | etot = -192.18144976252 +263000 ekin = 17.8430352696419 | erot = 25.086676238323 | epot = -236.946345380794 | etot = -194.016633872829 +264000 ekin = 18.0391753861997 | erot = 26.3317958950567 | epot = -236.678672413504 | etot = -192.307701132247 +265000 ekin = 18.013924761071 | erot = 25.5680520302975 | epot = -236.424056901965 | etot = -192.842080110596 +266000 ekin = 17.6154269767062 | erot = 23.675123094962 | epot = -235.997667559883 | etot = -194.707117488214 +267000 ekin = 17.6622486381387 | erot = 26.2267112931792 | epot = -235.553502063923 | etot = -191.664542132605 +268000 ekin = 17.8125223357387 | erot = 27.363444164387 | epot = -235.09406638475 | etot = -189.918099884624 +269000 ekin = 17.4475328870398 | erot = 28.702098419643 | epot = -234.302641461941 | etot = -188.153010155258 +270000 ekin = 17.3046917858623 | erot = 29.7195013929747 | epot = -233.361041913271 | etot = -186.336848734434 +271000 ekin = 17.142474619254 | erot = 29.9663485879831 | epot = -232.456072910032 | etot = -185.347249702795 +272000 ekin = 17.1520876922752 | erot = 28.8349700847661 | epot = -231.55505567112 | etot = -185.567997894079 +273000 ekin = 16.529132536504 | erot = 28.0012512077314 | epot = -230.483093897511 | etot = -185.952710153276 +274000 ekin = 16.0104360170946 | erot = 26.9274909329307 | epot = -229.230529801711 | etot = -186.292602851686 +275000 ekin = 15.5159445897247 | erot = 25.0461733638716 | epot = -227.842923326835 | etot = -187.280805373238 +276000 ekin = 15.3290449735773 | erot = 22.6013849304136 | epot = -226.645721417409 | etot = -188.715291513418 +277000 ekin = 14.8998254086663 | erot = 21.4368139643109 | epot = -225.632942921213 | etot = -189.296303548235 +278000 ekin = 14.6883229783611 | erot = 21.764246814846 | epot = -224.505045285419 | etot = -188.052475492212 +279000 ekin = 14.8047270727149 | erot = 21.9101300703525 | epot = -223.591887497535 | etot = -186.877030354468 +280000 ekin = 15.1052613957242 | erot = 21.2019638470283 | epot = -222.930554266676 | etot = -186.623329023924 +281000 ekin = 15.9185405703085 | erot = 22.7554995785104 | epot = -222.496264131452 | etot = -183.822223982633 +282000 ekin = 15.7118745407237 | erot = 21.6184112020448 | epot = -222.111847398432 | etot = -184.781561655664 +283000 ekin = 15.6333488922702 | erot = 21.465780561396 | epot = -221.697448312628 | etot = -184.598318858962 +284000 ekin = 15.959853189633 | erot = 21.5564118521706 | epot = -221.456027263584 | etot = -183.93976222178 +285000 ekin = 16.1804948749226 | erot = 20.7957823598973 | epot = -221.442032618529 | etot = -184.465755383709 +286000 ekin = 16.2437780433302 | erot = 22.0029966684091 | epot = -221.48947785587 | etot = -183.242703144131 +287000 ekin = 16.5860527634174 | erot = 21.2347797551117 | epot = -221.681437402569 | etot = -183.86060488404 +288000 ekin = 17.4777982920666 | erot = 22.9676186033132 | epot = -222.210097097494 | etot = -181.764680202114 +289000 ekin = 19.2022256495172 | erot = 21.806988434862 | epot = -223.03555219086 | etot = -182.026338106481 +290000 ekin = 20.6029736081834 | erot = 21.6756942552161 | epot = -223.927958525587 | etot = -181.649290662188 +291000 ekin = 21.0325637238795 | erot = 25.0635435951381 | epot = -224.954298339301 | etot = -178.858191020283 +292000 ekin = 21.9992014565845 | erot = 24.5675448811519 | epot = -226.014147345555 | etot = -179.447401007819 +293000 ekin = 22.8449936736823 | erot = 26.0971097085354 | epot = -227.039865181468 | etot = -178.09776179925 +294000 ekin = 24.2424273090434 | erot = 22.3242335931344 | epot = -227.698192270626 | etot = -181.131531368448 +295000 ekin = 25.1430321033927 | erot = 22.81093656589 | epot = -228.272133548427 | etot = -180.318164879144 +296000 ekin = 25.4190616181137 | erot = 23.5935920052844 | epot = -228.827919142591 | etot = -179.815265519193 +297000 ekin = 24.1157580511247 | erot = 24.5278953829289 | epot = -229.421950081214 | etot = -180.77829664716 +298000 ekin = 24.1091297661069 | erot = 24.3527158051324 | epot = -229.912795380237 | etot = -181.450949808998 +299000 ekin = 24.1889413361173 | erot = 28.3512815530446 | epot = -230.356799401626 | etot = -177.816576512464 +300000 ekin = 24.2163939347386 | erot = 26.6122585649448 | epot = -230.754469972665 | etot = -179.925817472982 +301000 ekin = 23.9473801903426 | erot = 27.8600078683744 | epot = -231.048868063292 | etot = -179.241480004575 +302000 ekin = 23.6699655332583 | erot = 27.5610103980966 | epot = -231.2462622361 | etot = -180.015286304745 +303000 ekin = 23.8797875069283 | erot = 29.2034880593161 | epot = -231.3115724611 | etot = -178.228296894856 +304000 ekin = 22.73106672979 | erot = 27.7503022429659 | epot = -231.512470993041 | etot = -181.031102020285 +305000 ekin = 22.1016085656468 | erot = 27.0493993901605 | epot = -231.718355828267 | etot = -182.56734787246 +306000 ekin = 21.3693097984681 | erot = 26.2537086929049 | epot = -231.891297103593 | etot = -184.26827861222 +307000 ekin = 21.0324320589055 | erot = 24.6230768163623 | epot = -232.14138641287 | etot = -186.485877537602 +308000 ekin = 20.1154566391106 | erot = 21.7787557790717 | epot = -232.402656379528 | etot = -190.508443961346 +309000 ekin = 19.6646153697248 | erot = 24.2524356353678 | epot = -232.726752497782 | etot = -188.809701492689 +310000 ekin = 19.506055878272 | erot = 23.0558815582429 | epot = -232.894728269794 | etot = -190.332790833279 +311000 ekin = 19.4366809731017 | erot = 23.3044474838376 | epot = -232.852507372457 | etot = -190.111378915517 +312000 ekin = 18.9851206753984 | erot = 23.3056434770267 | epot = -232.658571091316 | etot = -190.367806938891 +313000 ekin = 18.456476357187 | erot = 22.3541198734799 | epot = -232.226835699179 | etot = -191.416239468512 +314000 ekin = 17.5964963597534 | erot = 24.280152514809 | epot = -231.840379924947 | etot = -189.963731050385 +315000 ekin = 17.4204244485737 | erot = 23.6514203760144 | epot = -231.530486492869 | etot = -190.45864166828 +316000 ekin = 16.1724163728655 | erot = 22.698801275189 | epot = -231.308288231255 | etot = -192.4370705832 +317000 ekin = 16.1754961975214 | erot = 24.7458837009842 | epot = -231.086735374031 | etot = -190.165355475525 +318000 ekin = 15.6276186513821 | erot = 25.4598581999699 | epot = -230.874800576949 | etot = -189.787323725597 +319000 ekin = 15.2218658312374 | erot = 26.310179302591 | epot = -230.890983487464 | etot = -189.358938353635 +320000 ekin = 14.5086838632118 | erot = 25.5779207778604 | epot = -230.835599614339 | etot = -190.748994973267 +321000 ekin = 14.3605129926004 | erot = 24.3299501149204 | epot = -230.738948206952 | etot = -192.048485099431 +322000 ekin = 14.3610877203126 | erot = 22.9310291497487 | epot = -230.65305378356 | etot = -193.360936913499 +323000 ekin = 14.7688305230875 | erot = 22.2970860063464 | epot = -230.465569924266 | etot = -193.399653394832 +324000 ekin = 14.9355157274789 | erot = 21.6250944927411 | epot = -230.284210305093 | etot = -193.723600084873 +325000 ekin = 14.671493713112 | erot = 19.7302049638664 | epot = -230.227419340871 | etot = -195.825720663893 +326000 ekin = 14.9234987156657 | erot = 18.5568938196644 | epot = -230.211337706826 | etot = -196.730945171496 +327000 ekin = 15.4129696630397 | erot = 18.0709384490326 | epot = -230.259317350117 | etot = -196.775409238045 +328000 ekin = 16.3932927560713 | erot = 18.0499060967779 | epot = -230.447119407116 | etot = -196.003920554267 +329000 ekin = 17.4064272548349 | erot = 17.712742044302 | epot = -230.608667384644 | etot = -195.489498085507 +330000 ekin = 17.9751565884689 | erot = 20.51547017577 | epot = -230.944813706002 | etot = -192.454186941763 +331000 ekin = 18.0313803560148 | erot = 22.5739918453344 | epot = -231.277621168628 | etot = -190.672248967279 +332000 ekin = 18.15147843611 | erot = 22.8208528087548 | epot = -231.623777285706 | etot = -190.651446040841 +333000 ekin = 18.0930465656663 | erot = 21.9771411609275 | epot = -231.923848859364 | etot = -191.85366113277 +334000 ekin = 17.7728125353381 | erot = 23.128955301666 | epot = -232.169505006005 | etot = -191.267737169001 +335000 ekin = 19.0031630375606 | erot = 23.3897776040612 | epot = -232.460034619601 | etot = -190.067093977979 +336000 ekin = 19.5591765342243 | erot = 25.3697311547745 | epot = -232.739268822111 | etot = -187.810361133113 +337000 ekin = 19.8563675404798 | erot = 27.3439820813804 | epot = -232.906112080656 | etot = -185.705762458796 +338000 ekin = 19.751099035653 | erot = 24.921360312315 | epot = -232.758554071368 | etot = -188.0860947234 +339000 ekin = 19.9050741791919 | erot = 25.5301605485524 | epot = -232.417171827705 | etot = -186.98193709996 +340000 ekin = 19.8794162185109 | erot = 25.9787598068518 | epot = -231.88072644563 | etot = -186.022550420267 +341000 ekin = 19.9454216521201 | erot = 24.1566390151013 | epot = -231.212127397362 | etot = -187.11006673014 +342000 ekin = 19.9237875292304 | erot = 26.4019287790718 | epot = -230.32153874995 | etot = -183.995822441648 +343000 ekin = 19.1115068720885 | erot = 22.5948467356212 | epot = -229.503208394896 | etot = -187.796854787186 +344000 ekin = 18.3079084943896 | erot = 23.107837537118 | epot = -228.898967466162 | etot = -187.483221434654 +345000 ekin = 18.4650460950013 | erot = 23.8173535141912 | epot = -228.453285301913 | etot = -186.17088569272 +346000 ekin = 18.0304251681423 | erot = 23.3440747631772 | epot = -228.183574545935 | etot = -186.809074614615 +347000 ekin = 17.5483582122927 | erot = 23.0282517992432 | epot = -227.908297752933 | etot = -187.331687741398 +348000 ekin = 17.622359603253 | erot = 22.2176773752137 | epot = -227.687080765617 | etot = -187.847043787151 +349000 ekin = 18.1160269661089 | erot = 23.5048787159375 | epot = -227.62230627499 | etot = -186.001400592943 +350000 ekin = 18.4237634534031 | erot = 23.3245531376522 | epot = -227.749080027053 | etot = -186.000763435998 +351000 ekin = 18.7086532226307 | erot = 23.8443722630501 | epot = -227.802083115351 | etot = -185.24905762967 +352000 ekin = 18.4929053608692 | erot = 23.3879966472946 | epot = -228.059952926951 | etot = -186.179050918787 +353000 ekin = 18.9161069388645 | erot = 23.2227449598892 | epot = -228.455593201501 | etot = -186.316741302748 +354000 ekin = 19.0977071534437 | erot = 26.1711894049523 | epot = -228.863332747988 | etot = -183.594436189592 +355000 ekin = 18.8408988656362 | erot = 25.4820466037911 | epot = -229.149897752163 | etot = -184.826952282736 +356000 ekin = 18.0073291494761 | erot = 26.6233733651629 | epot = -229.30066738625 | etot = -184.669964871611 +357000 ekin = 17.7607082496061 | erot = 25.2859928393404 | epot = -229.131821622954 | etot = -186.085120534008 +358000 ekin = 17.3110477472649 | erot = 23.858172364184 | epot = -228.730492207362 | etot = -187.561272095913 +359000 ekin = 17.2747418765998 | erot = 22.3862089851412 | epot = -228.089331840306 | etot = -188.428380978565 +360000 ekin = 17.2627985134611 | erot = 22.0449155343728 | epot = -227.380056681146 | etot = -188.072342633312 +361000 ekin = 16.7022908865183 | erot = 20.1648887982823 | epot = -226.685841413765 | etot = -189.818661728965 +362000 ekin = 16.5236886103148 | erot = 17.367003581832 | epot = -226.179176639549 | etot = -192.288484447402 +363000 ekin = 16.6039189858822 | erot = 16.0035347935122 | epot = -225.740790574137 | etot = -193.133336794742 +364000 ekin = 15.9788934900066 | erot = 16.6121483003756 | epot = -225.114863846841 | etot = -192.523822056459 +365000 ekin = 15.1431317526968 | erot = 16.9097471834361 | epot = -224.479846480109 | etot = -192.426967543976 +366000 ekin = 14.3990111988618 | erot = 17.0852361664414 | epot = -223.860574415737 | etot = -192.376327050434 +367000 ekin = 14.7093223353035 | erot = 19.9259917527912 | epot = -223.239871274407 | etot = -188.604557186313 +368000 ekin = 14.4767524017819 | erot = 19.8571324274854 | epot = -222.763305586433 | etot = -188.429420757165 +369000 ekin = 14.5295526109511 | erot = 19.4653517852366 | epot = -222.374285556898 | etot = -188.37938116071 +370000 ekin = 14.6624229936735 | erot = 18.4895700260451 | epot = -222.141224908878 | etot = -188.98923188916 +371000 ekin = 14.5457820238232 | erot = 17.1607101368225 | epot = -222.091600781158 | etot = -190.385108620512 +372000 ekin = 14.3765645142415 | erot = 18.3396365891572 | epot = -222.422609627797 | etot = -189.706408524398 +373000 ekin = 14.7873291899404 | erot = 18.9757135731518 | epot = -223.205572088605 | etot = -189.442529325513 +374000 ekin = 15.7125804964135 | erot = 21.4180777064736 | epot = -224.094929147205 | etot = -186.964270944318 +375000 ekin = 15.9971371168641 | erot = 19.8267795606279 | epot = -225.189250395173 | etot = -189.365333717681 +376000 ekin = 16.6671924038023 | erot = 19.2635449216383 | epot = -226.559332642176 | etot = -190.628595316735 +377000 ekin = 17.7603728345199 | erot = 18.779994279654 | epot = -227.963757986198 | etot = -191.423390872024 +378000 ekin = 18.1886050864902 | erot = 20.8441911699424 | epot = -229.547369091145 | etot = -190.514572834712 +379000 ekin = 19.033100220467 | erot = 20.072237741282 | epot = -231.143533498054 | etot = -192.038195536305 +380000 ekin = 19.3958875215032 | erot = 21.4029492342147 | epot = -232.694529537328 | etot = -191.89569278161 +381000 ekin = 19.9083965791013 | erot = 22.0262926736848 | epot = -234.32167171513 | etot = -192.386982462344 +382000 ekin = 20.8309151956209 | erot = 23.0680223560274 | epot = -235.663830319217 | etot = -191.764892767568 +383000 ekin = 21.2110564910967 | erot = 21.0693378226244 | epot = -236.854844845752 | etot = -194.574450532031 +384000 ekin = 22.0271729397392 | erot = 19.5738896898674 | epot = -237.761071028817 | etot = -196.16000839921 +385000 ekin = 21.9888232627756 | erot = 21.9438035828551 | epot = -238.480083243308 | etot = -194.547456397677 +386000 ekin = 22.1638739887246 | erot = 22.6209901962172 | epot = -238.997084576409 | etot = -194.212220391467 +387000 ekin = 22.4704802119025 | erot = 23.1635909564577 | epot = -239.498617670884 | etot = -193.864546502524 +388000 ekin = 22.8360688044956 | erot = 25.0873884717806 | epot = -239.669249619648 | etot = -191.745792343372 +389000 ekin = 23.0584509448569 | erot = 23.7837899729554 | epot = -239.601361166478 | etot = -192.759120248666 +390000 ekin = 23.6960202157352 | erot = 22.2855109641288 | epot = -239.380639976731 | etot = -193.399108796867 +391000 ekin = 23.7991151344636 | erot = 20.6201012177775 | epot = -239.03189252051 | etot = -194.612676168269 +392000 ekin = 23.9591701543348 | erot = 21.9552661146519 | epot = -238.459192052771 | etot = -192.544755783784 +393000 ekin = 23.9801600708864 | erot = 22.869736284692 | epot = -237.591953793527 | etot = -190.742057437948 +394000 ekin = 23.4806447315076 | erot = 23.7894518329385 | epot = -236.673823439361 | etot = -189.403726874915 +395000 ekin = 24.5044542002931 | erot = 22.3496968561238 | epot = -235.743236345989 | etot = -188.889085289572 +396000 ekin = 25.0523490436962 | erot = 21.8742064454878 | epot = -234.847289992152 | etot = -187.920734502968 +397000 ekin = 24.6499536596579 | erot = 21.7645397688862 | epot = -234.02267754065 | etot = -187.608184112106 +398000 ekin = 24.6654129500861 | erot = 22.1514966474267 | epot = -233.052972677734 | etot = -186.236063080221 +399000 ekin = 24.4527034646846 | erot = 22.1387556663723 | epot = -232.022437613541 | etot = -185.430978482484 +400000 ekin = 24.2410273375347 | erot = 20.3962614781508 | epot = -231.005809135405 | etot = -186.36852031972 +401000 ekin = 23.6761212056534 | erot = 22.7225603362526 | epot = -230.115763739954 | etot = -183.717082198048 +402000 ekin = 23.2783312945623 | erot = 21.072405109571 | epot = -229.330217542778 | etot = -184.979481138645 +403000 ekin = 23.3187858415702 | erot = 21.6853668727119 | epot = -228.46646899817 | etot = -183.462316283888 +404000 ekin = 22.6452628627526 | erot = 19.8334541701381 | epot = -227.74020593733 | etot = -185.261488904439 +405000 ekin = 22.8006471912822 | erot = 18.666718374297 | epot = -227.470604446323 | etot = -186.003238880744 +406000 ekin = 22.2794202436027 | erot = 18.3828666900747 | epot = -227.331354672565 | etot = -186.669067738888 +407000 ekin = 22.2172456768627 | erot = 18.4773392588829 | epot = -227.523003290546 | etot = -186.828418354801 +408000 ekin = 22.6521756504711 | erot = 19.4208076833358 | epot = -227.87233388974 | etot = -185.799350555933 +409000 ekin = 23.5573264374349 | erot = 20.5061505842945 | epot = -228.154858179183 | etot = -184.091381157454 +410000 ekin = 24.2750456328492 | erot = 22.8792635845596 | epot = -228.453698162395 | etot = -181.299388944986 +411000 ekin = 25.2420122816034 | erot = 23.7365200565699 | epot = -228.770700580075 | etot = -179.792168241901 +412000 ekin = 25.291356362185 | erot = 23.8310304102202 | epot = -229.010782171434 | etot = -179.888395399029 +413000 ekin = 25.2600396503997 | erot = 22.7169838925796 | epot = -229.062680900308 | etot = -181.085657357328 +414000 ekin = 25.4912045141821 | erot = 23.7306969786591 | epot = -228.998337849082 | etot = -179.77643635624 +415000 ekin = 26.1735887247197 | erot = 22.6674135061758 | epot = -228.693341533324 | etot = -179.852339302428 +416000 ekin = 26.5748108328611 | erot = 21.6439172230018 | epot = -228.361662386621 | etot = -180.142934330759 +417000 ekin = 26.7768070690628 | erot = 21.6230631516283 | epot = -228.087012878216 | etot = -179.687142657525 +418000 ekin = 26.5908575562701 | erot = 22.1239144254595 | epot = -227.62723288751 | etot = -178.912460905781 +419000 ekin = 26.1390688484464 | erot = 19.8809151124988 | epot = -226.977438068285 | etot = -180.95745410734 +420000 ekin = 25.5372021331576 | erot = 18.4693355705533 | epot = -226.169296116375 | etot = -182.162758412664 +421000 ekin = 24.7576070800854 | erot = 21.2379290063398 | epot = -225.177912035829 | etot = -179.182375949404 +422000 ekin = 23.5775097382875 | erot = 20.7150967321225 | epot = -224.071351753226 | etot = -179.778745282816 +423000 ekin = 23.3503211007386 | erot = 20.7766198719257 | epot = -222.934603836064 | etot = -178.807662863399 +424000 ekin = 22.9014106427363 | erot = 21.0323838208275 | epot = -221.865657024477 | etot = -177.931862560913 +425000 ekin = 22.167001043224 | erot = 19.8951057365931 | epot = -221.008759763888 | etot = -178.946652984071 +426000 ekin = 21.7191918731043 | erot = 20.0481315073592 | epot = -220.379164165788 | etot = -178.611840785324 +427000 ekin = 22.3863209159599 | erot = 20.1467365914768 | epot = -219.748771980514 | etot = -177.215714473077 +428000 ekin = 22.3113642728441 | erot = 18.9435836850322 | epot = -219.042454222864 | etot = -177.787506264988 +429000 ekin = 21.8292251452452 | erot = 16.620780664556 | epot = -218.481603976101 | etot = -180.0315981663 +430000 ekin = 21.5787512284699 | erot = 15.9396143193706 | epot = -217.957523577516 | etot = -180.439158029675 +431000 ekin = 21.5476976648958 | erot = 16.0853660094757 | epot = -217.637522182414 | etot = -180.004458508042 +432000 ekin = 20.8305046334209 | erot = 18.3962397210501 | epot = -217.510435589248 | etot = -178.283691234777 +433000 ekin = 21.3366166805747 | erot = 17.1761613375181 | epot = -217.730201210123 | etot = -179.21742319203 +434000 ekin = 21.4473991234971 | erot = 18.3914065237362 | epot = -218.31882890629 | etot = -178.480023259057 +435000 ekin = 21.8938565298032 | erot = 20.4321817028492 | epot = -219.08695235614 | etot = -176.760914123488 +436000 ekin = 22.7745161208294 | erot = 21.7909028890296 | epot = -220.039533912902 | etot = -175.474114903043 +437000 ekin = 23.0603914755853 | erot = 23.5766353307907 | epot = -221.014303297324 | etot = -174.377276490948 +438000 ekin = 24.5047158921013 | erot = 22.5082522761815 | epot = -221.830036253357 | etot = -174.817068085074 +439000 ekin = 24.6143280761287 | erot = 24.2611592034082 | epot = -222.681938930047 | etot = -173.80645165051 +440000 ekin = 24.3817582592681 | erot = 24.7408480502237 | epot = -223.513777238926 | etot = -174.391170929434 +441000 ekin = 24.7073799963697 | erot = 26.0715535157816 | epot = -224.270002709343 | etot = -173.491069197191 +442000 ekin = 24.5768549815013 | erot = 26.1754826601808 | epot = -224.850802162052 | etot = -174.09846452037 +443000 ekin = 25.2420932847023 | erot = 24.7427655137794 | epot = -225.167556551113 | etot = -175.182697752631 +444000 ekin = 25.9747330874369 | erot = 26.9622244259886 | epot = -225.24583879208 | etot = -172.308881278654 +445000 ekin = 26.1721310818258 | erot = 27.8161657482946 | epot = -225.021125061423 | etot = -171.032828231303 +446000 ekin = 26.2042305171885 | erot = 26.6449261740889 | epot = -224.735035228785 | etot = -171.885878537508 +447000 ekin = 25.9445128989677 | erot = 26.4816025199488 | epot = -224.245178179105 | etot = -171.819062760188 +448000 ekin = 25.5372900980307 | erot = 25.0281118333634 | epot = -223.618727357863 | etot = -173.053325426469 +449000 ekin = 25.7322219082413 | erot = 26.9973146922278 | epot = -223.018245220603 | etot = -170.288708620134 +450000 ekin = 25.8738458288472 | erot = 26.4843992391509 | epot = -222.408567465752 | etot = -170.050322397754 +451000 ekin = 25.6858259591492 | erot = 25.2647052575128 | epot = -221.452550893268 | etot = -170.502019676606 +452000 ekin = 25.7815007863341 | erot = 23.0466968711352 | epot = -220.49127053138 | etot = -171.66307287391 +453000 ekin = 25.7970445433776 | erot = 21.1141058412002 | epot = -219.594142395429 | etot = -172.682992010851 +454000 ekin = 25.688804966856 | erot = 22.6294586470315 | epot = -218.915377931307 | etot = -170.59711431742 +455000 ekin = 25.6037732271854 | erot = 22.9697679221883 | epot = -218.493679612878 | etot = -169.920138463504 +456000 ekin = 26.0514762135096 | erot = 23.8916333063363 | epot = -218.316686773003 | etot = -168.373577253157 +457000 ekin = 26.0167886371092 | erot = 22.9916268768507 | epot = -218.187169314675 | etot = -169.178753800715 +458000 ekin = 25.7882597661439 | erot = 20.8748032531609 | epot = -217.987058469246 | etot = -171.323995449942 +459000 ekin = 26.1697981408122 | erot = 21.3086466081266 | epot = -218.026696392449 | etot = -170.54825164351 +460000 ekin = 25.7192439412156 | erot = 24.4214622489547 | epot = -218.347831000891 | etot = -168.207124810721 +461000 ekin = 25.7495969095132 | erot = 26.1294994916656 | epot = -218.822266029574 | etot = -166.943169628395 +462000 ekin = 25.8591234001759 | erot = 26.9103950574254 | epot = -219.538074391763 | etot = -166.768555934162 +463000 ekin = 25.4934778644091 | erot = 28.9857339062074 | epot = -220.244381956634 | etot = -165.765170186017 +464000 ekin = 25.3807989297151 | erot = 28.2636863620641 | epot = -220.82311618793 | etot = -167.178630896151 +465000 ekin = 25.4889304853069 | erot = 26.8232193679972 | epot = -221.238335961676 | etot = -168.926186108372 +466000 ekin = 25.6703409883731 | erot = 25.2637813032743 | epot = -221.475634605288 | etot = -170.54151231364 +467000 ekin = 25.3302831697602 | erot = 24.6072222319647 | epot = -221.607373938226 | etot = -171.669868536501 +468000 ekin = 26.2089173332122 | erot = 22.9661948896766 | epot = -221.830072302435 | etot = -172.654960079546 +469000 ekin = 27.6643804489026 | erot = 22.7018029478283 | epot = -222.234721440326 | etot = -171.868538043595 +470000 ekin = 27.7860331432337 | erot = 23.37749342455 | epot = -222.896428711169 | etot = -171.732902143385 +471000 ekin = 28.3340963939428 | erot = 25.3278577360011 | epot = -223.570564232673 | etot = -169.908610102729 +472000 ekin = 28.5060434759036 | erot = 25.626902389105 | epot = -224.148650689462 | etot = -170.015704824453 +473000 ekin = 28.8298134833811 | erot = 26.1588503986598 | epot = -224.562065916091 | etot = -169.573402034051 +474000 ekin = 28.5479350336082 | erot = 25.8885076622197 | epot = -224.671302893341 | etot = -170.234860197513 +475000 ekin = 28.7950172155165 | erot = 25.1475376581866 | epot = -224.461514143169 | etot = -170.518959269466 +476000 ekin = 28.4606864434488 | erot = 25.2517480986696 | epot = -223.893621964986 | etot = -170.181187422868 +477000 ekin = 28.0142928872112 | erot = 23.5481845275566 | epot = -223.15087114256 | etot = -171.588393727793 +478000 ekin = 27.7552032877925 | erot = 21.0056990914093 | epot = -222.398351737606 | etot = -173.637449358404 +479000 ekin = 26.7537623197156 | erot = 22.040286739641 | epot = -221.556035536971 | etot = -172.761986477614 +480000 ekin = 26.3364213218961 | erot = 21.616270547523 | epot = -220.488389208344 | etot = -172.535697338924 +481000 ekin = 25.5733541062401 | erot = 20.6410322219284 | epot = -219.255993114652 | etot = -173.041606786483 +482000 ekin = 25.3038828266597 | erot = 21.7331282226314 | epot = -218.060917075251 | etot = -171.02390602596 +483000 ekin = 25.4847680481985 | erot = 21.8125494513952 | epot = -217.017386150345 | etot = -169.720068650751 +484000 ekin = 25.4921600059346 | erot = 22.7125552631874 | epot = -216.165477936407 | etot = -167.960762667285 +485000 ekin = 25.1014549873177 | erot = 22.9083083653785 | epot = -215.459368644848 | etot = -167.449605292152 +486000 ekin = 23.7381916279128 | erot = 22.0359551706864 | epot = -214.867401759866 | etot = -169.093254961267 +487000 ekin = 23.1022967247011 | erot = 20.9897368619166 | epot = -214.49309827136 | etot = -170.401064684743 +488000 ekin = 22.3280062343421 | erot = 22.6581977288416 | epot = -214.411928640685 | etot = -169.425724677501 +489000 ekin = 21.5200390992131 | erot = 24.4256444850011 | epot = -214.553046668213 | etot = -168.607363083998 +490000 ekin = 22.1745834778823 | erot = 23.202684442612 | epot = -214.682014948056 | etot = -169.304747027562 +491000 ekin = 22.2155647410761 | erot = 23.9559835315798 | epot = -214.794268468461 | etot = -168.622720195805 +492000 ekin = 21.9074062571785 | erot = 23.0107085417582 | epot = -214.876391213439 | etot = -169.958276414503 +493000 ekin = 21.7673907407181 | erot = 22.3862681939078 | epot = -215.110849414315 | etot = -170.957190479689 +494000 ekin = 20.7745584966346 | erot = 22.7452296264065 | epot = -215.46860879911 | etot = -171.948820676069 +495000 ekin = 19.7536125274935 | erot = 24.534405221311 | epot = -215.973479846197 | etot = -171.685462097392 +496000 ekin = 19.5440096583046 | erot = 23.1762967935367 | epot = -216.627509848901 | etot = -173.90720339706 +497000 ekin = 19.2601107947869 | erot = 27.0129650022824 | epot = -217.496309014045 | etot = -171.223233216976 +498000 ekin = 20.008240149509 | erot = 28.3938360735788 | epot = -218.510580772204 | etot = -170.108504549116 +499000 ekin = 20.2250869378451 | erot = 29.7495194421564 | epot = -219.413536230996 | etot = -169.438929850994 +500000 ekin = 20.5377041017314 | erot = 25.5981483203109 | epot = -220.10250670273 | etot = -173.966654280688 +501000 ekin = 20.7437007868733 | erot = 25.5722254074985 | epot = -220.706620920466 | etot = -174.390694726094 +502000 ekin = 21.3974117388996 | erot = 27.1477040916275 | epot = -221.203987796437 | etot = -172.65887196591 +503000 ekin = 21.9720670171586 | erot = 27.4594748055059 | epot = -221.564705185604 | etot = -172.13316336294 +504000 ekin = 22.0036398241597 | erot = 27.8844566679454 | epot = -221.822730635735 | etot = -171.934634143629 +505000 ekin = 23.1885968423919 | erot = 27.0080739021865 | epot = -222.35778688837 | etot = -172.161116143791 +506000 ekin = 22.722531651873 | erot = 26.6500914123035 | epot = -222.671998920708 | etot = -173.299375856532 +507000 ekin = 22.2628604257524 | erot = 25.1165297319669 | epot = -223.132828338462 | etot = -175.753438180742 +508000 ekin = 22.7028911519561 | erot = 23.4656498814886 | epot = -223.54407467575 | etot = -177.375533642305 +509000 ekin = 22.6654713026151 | erot = 22.3116431994452 | epot = -223.812280936561 | etot = -178.8351664345 +510000 ekin = 23.2444036217202 | erot = 23.7118265646526 | epot = -224.123509542875 | etot = -177.167279356502 +511000 ekin = 22.7352979426128 | erot = 23.8711299722302 | epot = -224.367646933689 | etot = -177.761219018846 +512000 ekin = 22.460433299215 | erot = 25.9025431935021 | epot = -224.625156824351 | etot = -176.262180331634 +513000 ekin = 22.0947651201679 | erot = 24.9904521975554 | epot = -224.816807649759 | etot = -177.731590332036 +514000 ekin = 21.783961391663 | erot = 27.6768125066713 | epot = -224.803176634329 | etot = -175.342402735995 +515000 ekin = 20.8838805084714 | erot = 26.7006493321653 | epot = -224.615071561818 | etot = -177.030541721182 +516000 ekin = 21.4036026624667 | erot = 29.9826472115484 | epot = -224.43203188109 | etot = -173.045782007075 +517000 ekin = 21.0725470625647 | erot = 29.5449947930599 | epot = -224.413593337603 | etot = -173.796051481978 +518000 ekin = 21.1692298808073 | erot = 27.273466345669 | epot = -224.467250578245 | etot = -176.024554351769 +519000 ekin = 21.5445051781035 | erot = 27.4144674038741 | epot = -224.856924566818 | etot = -175.89795198484 +520000 ekin = 21.8088279707338 | erot = 26.9958167714558 | epot = -225.458073506627 | etot = -176.653428764437 +521000 ekin = 21.3359848054427 | erot = 27.3496112855869 | epot = -226.263472854907 | etot = -177.577876763878 +522000 ekin = 21.383381595961 | erot = 28.5594995391198 | epot = -227.177929279517 | etot = -177.235048144436 +523000 ekin = 22.3312177264689 | erot = 28.7548602321851 | epot = -228.039253797182 | etot = -176.953175838528 +524000 ekin = 22.876818128058 | erot = 30.8759050315318 | epot = -228.592215099028 | etot = -174.839491939438 +525000 ekin = 23.6968405729144 | erot = 30.6366736796914 | epot = -229.121694343188 | etot = -174.788180090583 +526000 ekin = 24.0470079695023 | erot = 27.5141010669624 | epot = -229.424175891327 | etot = -177.863066854862 +527000 ekin = 24.7652559941686 | erot = 24.0459690561378 | epot = -229.423371401068 | etot = -180.612146350762 +528000 ekin = 25.8850187683723 | erot = 21.6623200862783 | epot = -229.307228706866 | etot = -181.759889852215 +529000 ekin = 27.0463610704001 | erot = 22.1786800201847 | epot = -229.038404872887 | etot = -179.813363782302 +530000 ekin = 27.7753267980006 | erot = 21.352696690415 | epot = -228.849367136447 | etot = -179.721343648031 +531000 ekin = 27.8126912344675 | erot = 20.3285370027924 | epot = -228.550501942543 | etot = -180.409273705283 +532000 ekin = 28.6172804460881 | erot = 18.3427969924976 | epot = -228.423163122221 | etot = -181.463085683636 +533000 ekin = 28.2068049753172 | erot = 18.2536479974195 | epot = -228.612314526597 | etot = -182.151861553861 +534000 ekin = 28.4495519996443 | erot = 18.0012277086546 | epot = -228.943853455769 | etot = -182.49307374747 +535000 ekin = 28.9497940969891 | erot = 16.8492155357581 | epot = -229.741275998853 | etot = -183.942266366106 +536000 ekin = 28.5652244837817 | erot = 17.3435379345182 | epot = -230.83687671424 | etot = -184.92811429594 +537000 ekin = 29.022362828562 | erot = 17.9527916225231 | epot = -231.95803351984 | etot = -184.982879068755 +538000 ekin = 29.8174105606222 | erot = 16.0379790395698 | epot = -232.791699361863 | etot = -186.936309761671 +539000 ekin = 29.6952792444876 | erot = 17.4273307073527 | epot = -233.496059263026 | etot = -186.373449311186 +540000 ekin = 29.750585937819 | erot = 20.0144365059585 | epot = -234.056270399686 | etot = -184.291247955909 +541000 ekin = 29.368313343467 | erot = 19.579576821786 | epot = -234.349077090936 | etot = -185.401186925683 +542000 ekin = 28.4447550384428 | erot = 19.7945093762075 | epot = -234.236435613877 | etot = -185.997171199227 +543000 ekin = 27.7587268728516 | erot = 21.2328503430547 | epot = -233.528121996461 | etot = -184.536544780555 +544000 ekin = 28.3225695671127 | erot = 17.802768152032 | epot = -232.50551567328 | etot = -186.380177954136 +545000 ekin = 28.0998287685114 | erot = 19.6585770476894 | epot = -231.387898079567 | etot = -183.629492263366 +546000 ekin = 27.3903651306005 | erot = 21.807934581675 | epot = -230.479365576106 | etot = -181.281065863831 +547000 ekin = 26.7970978237519 | erot = 20.9996558932496 | epot = -229.684797062509 | etot = -181.888043345508 +548000 ekin = 26.7983027373764 | erot = 20.8421351684446 | epot = -228.90155588475 | etot = -181.261117978929 +549000 ekin = 26.188169756037 | erot = 21.0585848868904 | epot = -228.206493092338 | etot = -180.95973844941 +550000 ekin = 26.0140312453881 | erot = 22.5801677208772 | epot = -227.777402823687 | etot = -179.183203857422 +551000 ekin = 25.7757664599119 | erot = 23.9110391567262 | epot = -227.517272594077 | etot = -177.830466977439 +552000 ekin = 25.8315344617212 | erot = 23.7338223198244 | epot = -227.474934810832 | etot = -177.909578029286 +553000 ekin = 25.6747033622136 | erot = 22.7253607563637 | epot = -227.635537487589 | etot = -179.235473369012 +554000 ekin = 25.6047324774861 | erot = 22.6670330249201 | epot = -227.987099764937 | etot = -179.715334262531 +555000 ekin = 26.5879549294076 | erot = 24.0685342421982 | epot = -228.529950924382 | etot = -177.873461752776 +556000 ekin = 27.6268706515679 | erot = 22.1109312637994 | epot = -229.425954027825 | etot = -179.688152112458 +557000 ekin = 28.069112907845 | erot = 26.8965683539211 | epot = -230.584971459936 | etot = -175.61929019817 +558000 ekin = 28.0678083112931 | erot = 25.6618030440032 | epot = -231.991530613965 | etot = -178.261919258669 +559000 ekin = 28.9742033607634 | erot = 26.5724591704157 | epot = -233.463994495035 | etot = -177.917331963856 +560000 ekin = 28.9011051536108 | erot = 25.5889025184335 | epot = -234.725653093072 | etot = -180.235645421027 +561000 ekin = 29.4002126238622 | erot = 26.2954345341183 | epot = -235.835285786746 | etot = -180.139638628766 +562000 ekin = 29.975757760105 | erot = 24.4408981516764 | epot = -236.463195408104 | etot = -182.046539496323 +563000 ekin = 29.7752306165208 | erot = 27.2106096805276 | epot = -236.685322677156 | etot = -179.699482380108 +564000 ekin = 29.8813809383381 | erot = 26.6216283857818 | epot = -236.661076407545 | etot = -180.158067083425 +565000 ekin = 29.6774879892468 | erot = 27.2290939876273 | epot = -236.311809225071 | etot = -179.405227248197 +566000 ekin = 28.6346936939147 | erot = 26.8023560052638 | epot = -235.668742898058 | etot = -180.23169319888 +567000 ekin = 27.3954299875009 | erot = 26.5201802334772 | epot = -234.779541480291 | etot = -180.863931259313 +568000 ekin = 27.4071194817491 | erot = 25.1324696708474 | epot = -233.501854955991 | etot = -180.962265803394 +569000 ekin = 26.6231867984125 | erot = 24.6541363875885 | epot = -232.187184366121 | etot = -180.90986118012 +570000 ekin = 27.6093553036065 | erot = 23.6900717393427 | epot = -230.809430752191 | etot = -179.510003709242 +571000 ekin = 26.9083310567801 | erot = 22.528408139646 | epot = -229.566553491015 | etot = -180.129814294588 +572000 ekin = 26.4716627800808 | erot = 22.2845965716381 | epot = -228.619137213519 | etot = -179.8628778618 +573000 ekin = 26.6971389887138 | erot = 21.8798558769198 | epot = -228.034982255581 | etot = -179.457987389947 +574000 ekin = 27.2478685862593 | erot = 21.7451315224891 | epot = -227.459773842304 | etot = -178.466773733556 +575000 ekin = 28.7134212605173 | erot = 21.3522952166471 | epot = -226.994685152085 | etot = -176.928968674921 +576000 ekin = 28.5222344692551 | erot = 18.8986377279701 | epot = -226.85884558054 | etot = -179.437973383315 +577000 ekin = 29.1715076179565 | erot = 20.1101522026671 | epot = -226.880557883166 | etot = -177.598898062543 +578000 ekin = 29.1958211105308 | erot = 20.240027120463 | epot = -226.916258035043 | etot = -177.480409804049 +579000 ekin = 28.7985703505952 | erot = 18.3977325249373 | epot = -226.88304615327 | etot = -179.686743277737 +580000 ekin = 28.4440078780217 | erot = 18.4595801944313 | epot = -226.943317478502 | etot = -180.039729406048 +581000 ekin = 29.6191385878667 | erot = 18.2815372928574 | epot = -227.074832318056 | etot = -179.174156437332 +582000 ekin = 28.8755366565893 | erot = 17.8411251075596 | epot = -227.166122160148 | etot = -180.449460395999 +583000 ekin = 28.6195101128279 | erot = 17.8287187393535 | epot = -227.132715220626 | etot = -180.684486368445 +584000 ekin = 28.2523600687915 | erot = 17.6307832024022 | epot = -227.251691559433 | etot = -181.368548288239 +585000 ekin = 27.5957630773252 | erot = 17.8252193046033 | epot = -227.442847627708 | etot = -182.021865245779 +586000 ekin = 27.7899511430164 | erot = 18.5604184072932 | epot = -227.520178862255 | etot = -181.169809311945 +587000 ekin = 27.3277470399822 | erot = 19.4404091802981 | epot = -227.404442611801 | etot = -180.636286391521 +588000 ekin = 27.3638216941813 | erot = 20.0988247739979 | epot = -227.0932868642 | etot = -179.630640396021 +589000 ekin = 26.9522108357383 | erot = 19.0940445155609 | epot = -226.797323932239 | etot = -180.751068580939 +590000 ekin = 27.0814604422477 | erot = 18.9210809272503 | epot = -226.462739616754 | etot = -180.460198247256 +591000 ekin = 26.6304741560081 | erot = 19.7073249259863 | epot = -226.366593304564 | etot = -180.02879422257 +592000 ekin = 26.6793460171722 | erot = 22.0507306271919 | epot = -226.36463028426 | etot = -177.634553639896 +593000 ekin = 26.4435671908487 | erot = 22.0663123802426 | epot = -226.444524918504 | etot = -177.934645347413 +594000 ekin = 26.051479512619 | erot = 21.4158049135016 | epot = -226.573432513486 | etot = -179.106148087365 +595000 ekin = 25.6800098048177 | erot = 21.489745642643 | epot = -226.861484159439 | etot = -179.691728711979 +596000 ekin = 25.4982303265013 | erot = 22.0961692232522 | epot = -227.19375202979 | etot = -179.599352480036 +597000 ekin = 24.4179219809124 | erot = 21.221622910841 | epot = -227.371569607757 | etot = -181.732024716003 +598000 ekin = 24.2598938247207 | erot = 23.7729295468385 | epot = -227.36641699774 | etot = -179.333593626181 +599000 ekin = 24.2026897211424 | erot = 23.7935607586132 | epot = -227.120360675563 | etot = -179.124110195808 +600000 ekin = 24.6901303608034 | erot = 22.0458619441968 | epot = -226.63280531999 | etot = -179.89681301499 +601000 ekin = 24.7093667383309 | erot = 23.9592983403602 | epot = -225.919718139048 | etot = -177.251053060357 +602000 ekin = 24.9977163593162 | erot = 21.6808979179701 | epot = -225.225550361662 | etot = -178.546936084376 +603000 ekin = 24.909080272873 | erot = 19.8567647026369 | epot = -224.510932501025 | etot = -179.745087525515 +604000 ekin = 25.7672016321128 | erot = 20.1058382913628 | epot = -223.859317715152 | etot = -177.986277791676 +605000 ekin = 26.2854405598537 | erot = 18.6086042172451 | epot = -223.341754324839 | etot = -178.44770954774 +606000 ekin = 26.8878269017605 | erot = 16.8626720456841 | epot = -223.037062471522 | etot = -179.286563524077 +607000 ekin = 27.708630558942 | erot = 16.2639676386698 | epot = -222.903954806076 | etot = -178.931356608464 +608000 ekin = 27.5722592645523 | erot = 16.050800679878 | epot = -222.655822923886 | etot = -179.032762979456 +609000 ekin = 27.3059305453791 | erot = 16.2526674395162 | epot = -222.499289767144 | etot = -178.940691782249 +610000 ekin = 26.0529834115964 | erot = 17.5407293679719 | epot = -222.559467243073 | etot = -178.965754463504 +611000 ekin = 25.6444622853818 | erot = 17.5578356444653 | epot = -222.540154641407 | etot = -179.33785671156 +612000 ekin = 26.1044768868262 | erot = 16.7678551448027 | epot = -222.589366667697 | etot = -179.717034636068 +613000 ekin = 26.778105103681 | erot = 17.5411817669898 | epot = -222.737319173291 | etot = -178.418032302621 +614000 ekin = 27.6064782364792 | erot = 16.8092616077952 | epot = -222.738962051088 | etot = -178.323222206813 +615000 ekin = 27.202348500151 | erot = 18.1300982120248 | epot = -222.580596496295 | etot = -177.248149784119 +616000 ekin = 26.7294242583747 | erot = 17.8023339715893 | epot = -222.270889821123 | etot = -177.739131591159 +617000 ekin = 25.9673127266019 | erot = 19.4938436622423 | epot = -221.855677631762 | etot = -176.394521242918 +618000 ekin = 24.6649274148857 | erot = 19.7556140429642 | epot = -221.395419093589 | etot = -176.974877635739 +619000 ekin = 23.8246156062723 | erot = 22.6932905362597 | epot = -220.85765285395 | etot = -174.339746711418 +620000 ekin = 22.3922506676526 | erot = 23.1856908985781 | epot = -220.581162841993 | etot = -175.003221275762 +621000 ekin = 21.4430140463455 | erot = 20.0877017400879 | epot = -220.316250852764 | etot = -178.785535066331 +622000 ekin = 21.0282015425459 | erot = 21.2952952107454 | epot = -220.469702077462 | etot = -178.146205324171 +623000 ekin = 20.5485493901374 | erot = 21.9686222594177 | epot = -220.884709147042 | etot = -178.367537497487 +624000 ekin = 20.4116762130833 | erot = 24.4448345310671 | epot = -221.506951111473 | etot = -176.650440367323 +625000 ekin = 20.7086024723278 | erot = 24.9980231142946 | epot = -222.442357834988 | etot = -176.735732248366 +626000 ekin = 21.41397100679 | erot = 25.3578069120284 | epot = -223.283385353664 | etot = -176.511607434846 +627000 ekin = 21.8080912412149 | erot = 22.9275444026493 | epot = -223.892792640231 | etot = -179.157156996367 +628000 ekin = 22.0606300305555 | erot = 21.9874550553957 | epot = -224.361440644786 | etot = -180.313355558834 +629000 ekin = 22.2686585302 | erot = 23.3956059048975 | epot = -224.755334667347 | etot = -179.091070232249 +630000 ekin = 22.7261581540143 | erot = 23.599198071745 | epot = -224.949694798805 | etot = -178.624338573046 +631000 ekin = 22.7545989614576 | erot = 18.6693303881336 | epot = -225.170398987567 | etot = -183.746469637976 +632000 ekin = 22.8582899163666 | erot = 18.8600074747406 | epot = -225.453249516017 | etot = -183.734952124909 +633000 ekin = 22.5940364544595 | erot = 19.5865726816331 | epot = -225.675890763231 | etot = -183.495281627138 +634000 ekin = 21.7360344990529 | erot = 21.1386827787326 | epot = -225.807787978514 | etot = -182.933070700728 +635000 ekin = 22.3638048171573 | erot = 20.8651345753279 | epot = -226.017654598281 | etot = -182.788715205795 +636000 ekin = 23.2564468915411 | erot = 20.9568292454768 | epot = -226.474810466865 | etot = -182.261534329847 +637000 ekin = 23.7446282139124 | erot = 20.9649035011187 | epot = -227.255190257715 | etot = -182.545658542684 +638000 ekin = 24.9768211335302 | erot = 20.7684051797868 | epot = -228.339137670731 | etot = -182.593911357414 +639000 ekin = 25.6081152991627 | erot = 20.5394040856467 | epot = -229.535959313578 | etot = -183.388439928768 +640000 ekin = 25.882879312268 | erot = 21.5458521538092 | epot = -230.501601623652 | etot = -183.072870157574 +641000 ekin = 26.7192719153612 | erot = 21.5077808734751 | epot = -231.311086176637 | etot = -183.084033387801 +642000 ekin = 26.7533018509874 | erot = 22.3868483570804 | epot = -231.697126060187 | etot = -182.556975852119 +643000 ekin = 27.227638812425 | erot = 22.7444906941992 | epot = -231.70041423596 | etot = -181.728284729336 +644000 ekin = 28.2340179730461 | erot = 21.2142453447777 | epot = -231.34574674841 | etot = -181.897483430587 +645000 ekin = 27.9813501134116 | erot = 19.5632665182491 | epot = -230.723712640252 | etot = -183.179096008591 +646000 ekin = 27.3510433641092 | erot = 20.3180919491713 | epot = -229.805725426514 | etot = -182.136590113233 +647000 ekin = 27.4763651215188 | erot = 20.1973565201653 | epot = -228.883194713424 | etot = -181.20947307174 +648000 ekin = 26.9203103910451 | erot = 19.3299558126679 | epot = -228.183094649897 | etot = -181.932828446184 +649000 ekin = 27.1584207863441 | erot = 19.7773817590138 | epot = -227.851865720852 | etot = -180.916063175494 +650000 ekin = 27.8558677817717 | erot = 21.5235280981856 | epot = -227.854497907235 | etot = -178.475102027277 +651000 ekin = 27.4752369028502 | erot = 22.4969948370604 | epot = -228.056030460106 | etot = -178.083798720195 +652000 ekin = 27.8926782089265 | erot = 20.2366908977832 | epot = -228.25658268699 | etot = -180.12721358028 +653000 ekin = 27.833217461393 | erot = 22.8857793598376 | epot = -228.476748982019 | etot = -177.757752160788 +654000 ekin = 28.0840949255035 | erot = 20.7706125191501 | epot = -228.683833272169 | etot = -179.829125827515 +655000 ekin = 27.403762673065 | erot = 22.3510763116526 | epot = -229.021084688067 | etot = -179.266245703349 +656000 ekin = 28.3726446615757 | erot = 22.7742600500831 | epot = -229.347089574997 | etot = -178.200184863339 +657000 ekin = 27.7030235167448 | erot = 21.8629223338815 | epot = -229.434356479491 | etot = -179.868410628864 +658000 ekin = 27.1759488980294 | erot = 23.4533512480567 | epot = -229.408283419532 | etot = -178.778983273446 +659000 ekin = 27.1576709282284 | erot = 21.6330760247461 | epot = -229.142943895062 | etot = -180.352196942087 +660000 ekin = 26.3221730814178 | erot = 21.7821345770448 | epot = -228.723364173055 | etot = -180.619056514592 +661000 ekin = 25.779491442224 | erot = 22.2970031395793 | epot = -228.256343213546 | etot = -180.179848631742 +662000 ekin = 25.2646841713566 | erot = 21.3867459046999 | epot = -227.695753928069 | etot = -181.044323852012 +663000 ekin = 25.788599860439 | erot = 22.1358077324136 | epot = -227.095496572601 | etot = -179.171088979748 +664000 ekin = 25.6902100255482 | erot = 21.1754933170497 | epot = -226.605702908437 | etot = -179.739999565839 +665000 ekin = 25.8071177593121 | erot = 20.2980512970803 | epot = -226.316135130784 | etot = -180.210966074392 +666000 ekin = 25.654039027879 | erot = 19.3527959955109 | epot = -226.278718912648 | etot = -181.271883889258 +667000 ekin = 25.259919176648 | erot = 21.3448305524703 | epot = -226.010298820921 | etot = -179.405549091803 +668000 ekin = 24.899938000725 | erot = 20.4509835382855 | epot = -225.592827118275 | etot = -180.241905579265 +669000 ekin = 24.445106638769 | erot = 20.2026559802712 | epot = -225.189465074759 | etot = -180.541702455719 +670000 ekin = 23.6375178330896 | erot = 21.4368740508129 | epot = -224.732122186456 | etot = -179.657730302553 +671000 ekin = 23.6282860496992 | erot = 21.7094329321311 | epot = -224.008580994932 | etot = -178.670862013101 +672000 ekin = 24.0984504997224 | erot = 21.9403750101964 | epot = -223.13895872841 | etot = -177.100133218492 +673000 ekin = 23.7973496489823 | erot = 20.9987265259934 | epot = -222.393285441872 | etot = -177.597209266896 +674000 ekin = 23.7065530280889 | erot = 22.376642799205 | epot = -221.700044416557 | etot = -175.616848589263 +675000 ekin = 23.001776123468 | erot = 23.6694964963629 | epot = -221.420479977735 | etot = -174.749207357904 +676000 ekin = 22.5164066205241 | erot = 22.6402910589994 | epot = -221.322788427074 | etot = -176.16609074755 +677000 ekin = 22.5497630953929 | erot = 23.1877936778892 | epot = -221.402074795503 | etot = -175.664518022221 +678000 ekin = 21.5585311333769 | erot = 22.8702436982297 | epot = -221.697973670764 | etot = -177.269198839157 +679000 ekin = 21.4618959055948 | erot = 23.3865040507615 | epot = -222.015748334195 | etot = -177.167348377838 +680000 ekin = 21.4622800320567 | erot = 21.4127199547269 | epot = -222.429797710664 | etot = -179.55479772388 +681000 ekin = 21.1737975880679 | erot = 21.5846131769088 | epot = -222.953468011023 | etot = -180.195057246046 +682000 ekin = 21.7254656898551 | erot = 21.6540443362751 | epot = -223.45869005669 | etot = -180.07918003056 +683000 ekin = 21.4183563237426 | erot = 23.8796952031651 | epot = -224.031962106781 | etot = -178.733910579873 +684000 ekin = 22.2181785671375 | erot = 26.4163907692242 | epot = -224.556597387323 | etot = -175.922028050961 +685000 ekin = 22.4057534349632 | erot = 26.3514235333686 | epot = -224.764117789834 | etot = -176.006940821502 +686000 ekin = 21.9879963383394 | erot = 25.5983588287999 | epot = -224.837162072601 | etot = -177.250806905461 +687000 ekin = 21.7554417881072 | erot = 27.0115877106503 | epot = -224.825418203926 | etot = -176.058388705169 +688000 ekin = 21.8197561062317 | erot = 25.0081437700991 | epot = -224.863055701397 | etot = -178.035155825067 +689000 ekin = 21.5892200304501 | erot = 29.2491439251534 | epot = -224.907328455093 | etot = -174.068964499489 +690000 ekin = 21.8426769308178 | erot = 27.2293005592937 | epot = -224.943981990783 | etot = -175.872004500672 +691000 ekin = 22.1363752207295 | erot = 25.7931707752218 | epot = -224.746736914525 | etot = -176.817190918574 +692000 ekin = 22.5352297800636 | erot = 25.3446974399755 | epot = -224.434434618052 | etot = -176.554507398013 +693000 ekin = 22.8091228929751 | erot = 26.4872450844796 | epot = -224.047374463991 | etot = -174.751006486536 +694000 ekin = 22.4873583888692 | erot = 25.6513676536721 | epot = -223.737465620132 | etot = -175.598739577591 +695000 ekin = 23.1242633624005 | erot = 21.5570288691547 | epot = -223.550411341546 | etot = -178.869119109991 +696000 ekin = 24.0628961042017 | erot = 18.7702329767746 | epot = -223.663714460872 | etot = -180.830585379896 +697000 ekin = 24.4595165378671 | erot = 16.374437330644 | epot = -224.303732218758 | etot = -183.469778350247 +698000 ekin = 25.8305878390951 | erot = 15.1686612882172 | epot = -225.420465790738 | etot = -184.421216663426 +699000 ekin = 26.583760876588 | erot = 16.914220924162 | epot = -227.004086871952 | etot = -183.506105071201 +700000 ekin = 27.5797608451701 | erot = 19.1004834812402 | epot = -228.733304055557 | etot = -182.053059729146 +701000 ekin = 28.092598661006 | erot = 19.107193423995 | epot = -230.4398691701 | etot = -183.240077085099 +702000 ekin = 28.038659655595 | erot = 20.8470907300003 | epot = -231.921720460127 | etot = -183.035970074532 +703000 ekin = 28.1176122670283 | erot = 20.4831386988919 | epot = -233.089326607717 | etot = -184.488575641797 +704000 ekin = 28.6795532382639 | erot = 21.9842156401384 | epot = -233.886659285723 | etot = -183.222890407321 +705000 ekin = 28.4117756447571 | erot = 25.4648529190999 | epot = -234.312539385659 | etot = -180.435910821802 +706000 ekin = 27.4926471672545 | erot = 26.570396574273 | epot = -234.463545747886 | etot = -180.400502006358 +707000 ekin = 26.4290449605895 | erot = 29.8098318595607 | epot = -234.288422874891 | etot = -178.049546054741 +708000 ekin = 26.785682949808 | erot = 26.5168034780305 | epot = -233.599155373867 | etot = -180.296668946029 +709000 ekin = 26.1152543232575 | erot = 25.8699376167037 | epot = -232.62906889387 | etot = -180.643876953909 +710000 ekin = 25.640992098621 | erot = 24.9444607038658 | epot = -231.31659516414 | etot = -180.731142361653 +711000 ekin = 24.8084490562813 | erot = 22.41486490139 | epot = -230.188845489325 | etot = -182.965531531653 +712000 ekin = 24.0206122957558 | erot = 23.3639832553073 | epot = -229.544707677943 | etot = -182.16011212688 +713000 ekin = 23.3232426911543 | erot = 23.9964282538794 | epot = -229.263722517708 | etot = -181.944051572675 +714000 ekin = 23.3805726450359 | erot = 23.0699795298048 | epot = -229.169110187163 | etot = -182.718558012323 +715000 ekin = 22.6342143618995 | erot = 23.6996306944786 | epot = -229.323793869064 | etot = -182.989948812685 +716000 ekin = 22.7503175950267 | erot = 24.6103793866802 | epot = -229.738719755983 | etot = -182.378022774277 +717000 ekin = 22.7487828419965 | erot = 23.3120643428286 | epot = -230.199311355603 | etot = -184.138464170778 +718000 ekin = 23.7440282855966 | erot = 21.6662565298252 | epot = -230.594844861738 | etot = -185.184560046316 +719000 ekin = 23.0053134398269 | erot = 21.1345728705727 | epot = -230.919025277455 | etot = -186.779138967055 +720000 ekin = 22.7927824705925 | erot = 18.6486137418451 | epot = -231.312571080127 | etot = -189.871174867689 +721000 ekin = 22.9406443866908 | erot = 19.8512244181128 | epot = -231.525388298161 | etot = -188.733519493358 +722000 ekin = 22.6168297832631 | erot = 19.1089757310031 | epot = -231.486078548655 | etot = -189.760273034388 +723000 ekin = 23.2145903286558 | erot = 18.4327411531208 | epot = -231.073654493071 | etot = -189.426323011295 +724000 ekin = 23.1941486606142 | erot = 20.1152704224142 | epot = -230.393344877734 | etot = -187.083925794705 +725000 ekin = 23.2117542270878 | erot = 20.0416524857156 | epot = -229.681975652754 | etot = -186.428568939951 +726000 ekin = 22.4943249505552 | erot = 17.6255689470432 | epot = -229.018602806407 | etot = -188.898708908808 +727000 ekin = 23.0134120388946 | erot = 16.0733087173804 | epot = -228.449610641761 | etot = -189.362889885486 +728000 ekin = 23.6002606897018 | erot = 17.3538640496192 | epot = -227.894896906635 | etot = -186.940772167314 +729000 ekin = 23.2666739347333 | erot = 15.9737775925554 | epot = -227.639499131122 | etot = -188.399047603833 +730000 ekin = 23.6369012496368 | erot = 15.0574600338378 | epot = -227.615876852929 | etot = -188.921515569454 +731000 ekin = 24.2843158588705 | erot = 14.7532999805969 | epot = -227.863610813074 | etot = -188.825994973606 +732000 ekin = 24.5920563697733 | erot = 15.441921529354 | epot = -228.208536089551 | etot = -188.174558190424 +733000 ekin = 24.9542143587772 | erot = 16.2528554884185 | epot = -228.886245906842 | etot = -187.679176059646 +734000 ekin = 25.1975745295967 | erot = 17.5309997011736 | epot = -229.874798122519 | etot = -187.146223891749 +735000 ekin = 26.3384002839214 | erot = 20.2147377764707 | epot = -231.034141807835 | etot = -184.481003747443 +736000 ekin = 26.9977201223223 | erot = 21.4312348250696 | epot = -232.517347753316 | etot = -184.088392805924 +737000 ekin = 27.106843703555 | erot = 21.9213211360194 | epot = -233.962863053087 | etot = -184.934698213512 +738000 ekin = 27.0817280355982 | erot = 23.1086627439609 | epot = -235.308416470173 | etot = -185.118025690614 +739000 ekin = 27.7017346367214 | erot = 23.0670600140734 | epot = -236.434348689915 | etot = -185.66555403912 +740000 ekin = 27.414483533319 | erot = 22.8495946003411 | epot = -237.159045352128 | etot = -186.894967218468 +741000 ekin = 27.1254940524986 | erot = 25.2136677791409 | epot = -237.27567454816 | etot = -184.936512716521 +742000 ekin = 26.1007467617893 | erot = 24.3083714669445 | epot = -237.110037846066 | etot = -186.700919617333 +743000 ekin = 25.9661191503059 | erot = 24.9966890539635 | epot = -236.568563108752 | etot = -185.605754904482 +744000 ekin = 25.9610162148347 | erot = 24.0267364726876 | epot = -235.718093082982 | etot = -185.73034039546 +745000 ekin = 25.1903410925453 | erot = 20.0322158938195 | epot = -234.647323333736 | etot = -189.424766347371 +746000 ekin = 24.5549018272587 | erot = 19.5333934287955 | epot = -233.457073304408 | etot = -189.368778048353 +747000 ekin = 24.6969973760579 | erot = 19.684765269497 | epot = -232.388047096093 | etot = -188.006284450538 +748000 ekin = 23.8661147826955 | erot = 18.7566250549712 | epot = -231.325158225068 | etot = -188.702418387402 +749000 ekin = 22.8905662925953 | erot = 17.616297562066 | epot = -230.516546812681 | etot = -190.009682958019 +750000 ekin = 21.7762308247725 | erot = 18.808565539541 | epot = -229.678177029533 | etot = -189.09338066522 +751000 ekin = 21.470435101573 | erot = 19.3561756327847 | epot = -229.009265480618 | etot = -188.18265474626 +752000 ekin = 21.9146908855108 | erot = 21.6932584373869 | epot = -228.339869446873 | etot = -184.731920123975 +753000 ekin = 21.3126722507014 | erot = 19.4830994613168 | epot = -227.826644686117 | etot = -187.030872974099 +754000 ekin = 21.9973420006405 | erot = 18.3087877257647 | epot = -227.734582363023 | etot = -187.428452636618 +755000 ekin = 22.0630883354931 | erot = 17.7232559029141 | epot = -227.901903373361 | etot = -188.115559134954 +756000 ekin = 22.7885108553802 | erot = 18.9466234012732 | epot = -228.388591706589 | etot = -186.653457449935 +757000 ekin = 23.4273630235623 | erot = 19.3375649643952 | epot = -229.062755020945 | etot = -186.297827032987 +758000 ekin = 23.957213137725 | erot = 17.6511752357222 | epot = -229.883345819876 | etot = -188.274957446429 +759000 ekin = 24.8000463898566 | erot = 19.7556788733861 | epot = -230.860841170257 | etot = -186.305115907015 +760000 ekin = 24.3481865433343 | erot = 19.5845017015682 | epot = -231.819085479179 | etot = -187.886397234276 +761000 ekin = 24.7383964493482 | erot = 19.7052128432058 | epot = -232.446954772443 | etot = -188.003345479889 +762000 ekin = 24.7648359199342 | erot = 19.1678127120839 | epot = -232.719408348113 | etot = -188.786759716095 +763000 ekin = 24.6386313272633 | erot = 20.2072282597132 | epot = -232.892027596087 | etot = -188.046168009111 +764000 ekin = 24.535646123958 | erot = 22.5770425253206 | epot = -232.923754633562 | etot = -185.811065984283 +765000 ekin = 23.5513975921745 | erot = 23.8339377954301 | epot = -232.76312879921 | etot = -185.377793411606 +766000 ekin = 23.3033290453631 | erot = 23.9531600538532 | epot = -232.376570600668 | etot = -185.120081501452 +767000 ekin = 23.3690671647366 | erot = 21.8572954539486 | epot = -231.660452995211 | etot = -186.434090376525 +768000 ekin = 23.2846487005283 | erot = 21.3431585578876 | epot = -230.788764884581 | etot = -186.160957626165 +769000 ekin = 22.639077883555 | erot = 22.2121122667711 | epot = -230.121718934275 | etot = -185.270528783949 +770000 ekin = 22.9570384866444 | erot = 20.3561307423381 | epot = -229.677968740405 | etot = -186.364799511423 +771000 ekin = 23.4805185151499 | erot = 19.2296467559715 | epot = -229.218370670653 | etot = -186.508205399532 +772000 ekin = 23.6763149012215 | erot = 18.7804644565625 | epot = -229.197189562088 | etot = -186.740410204304 +773000 ekin = 23.2744828335044 | erot = 18.3799138508661 | epot = -229.294843443837 | etot = -187.640446759466 +774000 ekin = 24.1615203598158 | erot = 18.900317215458 | epot = -229.618073899692 | etot = -186.556236324418 +775000 ekin = 24.5357529676979 | erot = 22.7624377798731 | epot = -230.089626217906 | etot = -182.791435470335 +776000 ekin = 24.5386633146364 | erot = 21.1855266154048 | epot = -230.582204299442 | etot = -184.8580143694 +777000 ekin = 25.2498386289825 | erot = 21.3517051740902 | epot = -231.095135150134 | etot = -184.493591347061 +778000 ekin = 25.1773810922395 | erot = 21.7257078056424 | epot = -231.571689532577 | etot = -184.668600634695 +779000 ekin = 25.0706221380908 | erot = 23.206106433149 | epot = -231.920098805104 | etot = -183.643370233864 +780000 ekin = 25.0073948183737 | erot = 23.7843076919343 | epot = -231.940828129371 | etot = -183.149125619063 +781000 ekin = 25.862328682591 | erot = 20.6147635245773 | epot = -231.660475043653 | etot = -185.183382836484 +782000 ekin = 26.0106396574312 | erot = 18.4785712250649 | epot = -231.228955508185 | etot = -186.739744625689 +783000 ekin = 26.3548094027823 | erot = 20.3847656672935 | epot = -230.847881341015 | etot = -184.108306270939 +784000 ekin = 26.9941621418946 | erot = 20.6658207449783 | epot = -230.342301897166 | etot = -182.682319010294 +785000 ekin = 27.1272259996373 | erot = 20.0337747206907 | epot = -229.609935110564 | etot = -182.448934390236 +786000 ekin = 26.2875323551626 | erot = 21.2032948699837 | epot = -228.871206104526 | etot = -181.380378879379 +787000 ekin = 27.102289880841 | erot = 22.7511634245655 | epot = -228.229695505568 | etot = -178.376242200162 +788000 ekin = 26.9004033303382 | erot = 23.284460905515 | epot = -227.746200253144 | etot = -177.561336017291 +789000 ekin = 26.296015640084 | erot = 23.9396195703878 | epot = -227.4595974325 | etot = -177.223962222028 +790000 ekin = 26.0014289202783 | erot = 26.1183503632237 | epot = -227.52011756713 | etot = -175.400338283628 +791000 ekin = 26.0417552278906 | erot = 24.4511943151671 | epot = -227.865832903974 | etot = -177.372883360917 +792000 ekin = 24.7829875539951 | erot = 25.7161813251446 | epot = -228.337129921754 | etot = -177.837961042614 +793000 ekin = 24.1365737213691 | erot = 26.6815526928053 | epot = -229.030608073319 | etot = -178.212481659145 +794000 ekin = 24.2497409488624 | erot = 27.0890119453063 | epot = -229.824908003136 | etot = -178.486155108968 +795000 ekin = 24.6407890606403 | erot = 27.889646525042 | epot = -230.805274185753 | etot = -178.27483860007 +796000 ekin = 25.3265228383185 | erot = 27.1393608545888 | epot = -231.693076803536 | etot = -179.227193110629 +797000 ekin = 26.6978206545278 | erot = 26.0659091687928 | epot = -232.555084872404 | etot = -179.791355049083 +798000 ekin = 26.3339851949647 | erot = 24.0430202875505 | epot = -233.536000193098 | etot = -183.158994710583 +799000 ekin = 26.9068087522464 | erot = 22.6750790932831 | epot = -234.458642892057 | etot = -184.876755046527 +800000 ekin = 27.1539987641759 | erot = 23.0521331292966 | epot = -235.226285042255 | etot = -185.020153148783 +801000 ekin = 28.1094335983316 | erot = 25.0050175559563 | epot = -235.765403988368 | etot = -182.65095283408 +802000 ekin = 28.2095765951819 | erot = 27.782893768378 | epot = -236.074276063345 | etot = -180.081805699785 +803000 ekin = 27.5705368050616 | erot = 28.8940855937134 | epot = -236.110252388434 | etot = -179.645629989659 +804000 ekin = 28.2157687187553 | erot = 27.74636434354 | epot = -236.079369382529 | etot = -180.117236320234 +805000 ekin = 28.320866013253 | erot = 29.9910811282246 | epot = -235.90913845068 | etot = -177.597191309203 +806000 ekin = 28.1050825504931 | erot = 26.9917671949644 | epot = -235.67969557003 | etot = -180.582845824572 +807000 ekin = 28.9805100536259 | erot = 27.4290452324766 | epot = -235.492989203125 | etot = -179.083433917023 +808000 ekin = 28.6297117732318 | erot = 26.5808708304162 | epot = -235.318064848412 | etot = -180.107482244764 +809000 ekin = 27.6485930588141 | erot = 26.8549775475233 | epot = -234.976046493401 | etot = -180.472475887064 +810000 ekin = 27.3535576125066 | erot = 27.4159280488332 | epot = -234.674224241899 | etot = -179.90473858056 +811000 ekin = 26.8179323011295 | erot = 23.7813000955385 | epot = -234.075151851674 | etot = -183.475919455006 +812000 ekin = 25.4460426056691 | erot = 22.5673797708771 | epot = -233.183000295958 | etot = -185.169577919411 +813000 ekin = 24.6447760709675 | erot = 21.8823489885933 | epot = -232.313502763387 | etot = -185.786377703826 +814000 ekin = 23.5292099931413 | erot = 23.5195364453851 | epot = -231.540928013004 | etot = -184.492181574478 +815000 ekin = 23.2925196788094 | erot = 24.0874833263439 | epot = -231.037162145188 | etot = -183.657159140034 +816000 ekin = 22.5686853714983 | erot = 23.2614654221577 | epot = -230.69420971902 | etot = -184.864058925364 +817000 ekin = 21.8281820071653 | erot = 23.5211267469624 | epot = -230.271049994022 | etot = -184.921741239894 +818000 ekin = 21.2884404725207 | erot = 24.902381419566 | epot = -229.858747495004 | etot = -183.667925602917 +819000 ekin = 21.0872506325458 | erot = 24.5311269568262 | epot = -229.338784368977 | etot = -183.720406779605 +820000 ekin = 20.8955721018969 | erot = 25.3653144031468 | epot = -228.629666907205 | etot = -182.368780402161 +821000 ekin = 21.0405754334193 | erot = 21.6474705949844 | epot = -227.730299016778 | etot = -185.042252988374 +822000 ekin = 20.9721716781629 | erot = 21.5305117214123 | epot = -226.866605601223 | etot = -184.363922201648 +823000 ekin = 21.3134444479004 | erot = 18.9497629221593 | epot = -225.861340505134 | etot = -185.598133135074 +824000 ekin = 20.9747397211228 | erot = 18.6168738131577 | epot = -225.064270159964 | etot = -185.472656625683 +825000 ekin = 21.3904407523305 | erot = 18.7811321199529 | epot = -224.367454518582 | etot = -184.195881646298 +826000 ekin = 21.8928774215356 | erot = 18.0229901458568 | epot = -223.971578653884 | etot = -184.055711086492 +827000 ekin = 22.7137879274166 | erot = 17.003583367025 | epot = -223.925754778761 | etot = -184.208383484319 +828000 ekin = 23.27710684341 | erot = 16.767643058574 | epot = -223.977166786808 | etot = -183.932416884824 +829000 ekin = 22.9248196274624 | erot = 16.7826748876662 | epot = -224.203173005046 | etot = -184.495678489918 +830000 ekin = 23.4067478420881 | erot = 18.7934665997725 | epot = -224.482791288573 | etot = -182.282576846713 +831000 ekin = 23.4821697156405 | erot = 18.2729392007921 | epot = -224.915819953911 | etot = -183.160711037479 +832000 ekin = 23.6777143333438 | erot = 18.2278960830696 | epot = -225.489645423005 | etot = -183.584035006592 +833000 ekin = 23.472191617002 | erot = 18.0493053174397 | epot = -226.176378068975 | etot = -184.654881134533 +834000 ekin = 23.7368728904259 | erot = 18.0164626266613 | epot = -226.92716915948 | etot = -185.173833642392 +835000 ekin = 24.1489739233553 | erot = 18.9188017440221 | epot = -227.647120026384 | etot = -184.579344359006 +836000 ekin = 24.9827825556416 | erot = 19.495588151043 | epot = -228.34763399319 | etot = -183.869263286505 +837000 ekin = 25.256659406949 | erot = 18.944776639966 | epot = -228.876405841141 | etot = -184.674969794226 +838000 ekin = 25.6241774229268 | erot = 18.8091020128683 | epot = -229.371952192415 | etot = -184.938672756619 +839000 ekin = 24.937654890099 | erot = 19.8676941565057 | epot = -229.858542408147 | etot = -185.053193361542 +840000 ekin = 24.4858927113979 | erot = 20.165387717701 | epot = -230.274829908799 | etot = -185.6235494797 +841000 ekin = 25.2649920297918 | erot = 24.2935866726487 | epot = -230.699551533791 | etot = -181.14097283135 +842000 ekin = 25.1332828225798 | erot = 25.2707888267597 | epot = -231.095538575756 | etot = -180.691466926417 +843000 ekin = 25.1733374952435 | erot = 25.9799311513388 | epot = -231.399217706907 | etot = -180.245949060324 +844000 ekin = 25.6427133855964 | erot = 26.078509916794 | epot = -231.550673355361 | etot = -179.82945005297 +845000 ekin = 25.1297698352677 | erot = 24.7021906095904 | epot = -231.460774324866 | etot = -181.628813880008 +846000 ekin = 23.9774924150437 | erot = 26.9234963124405 | epot = -231.260980839143 | etot = -180.359992111659 +847000 ekin = 23.9502284491091 | erot = 25.3996788275484 | epot = -230.920723601702 | etot = -181.570816325044 +848000 ekin = 23.6157182559703 | erot = 24.5551104055363 | epot = -230.306195126828 | etot = -182.135366465322 +849000 ekin = 22.6955823420992 | erot = 25.5456755652408 | epot = -229.458091789959 | etot = -181.216833882618 +850000 ekin = 22.0235173219512 | erot = 26.2022873474972 | epot = -228.638684453437 | etot = -180.412879783989 +851000 ekin = 20.3765133939015 | erot = 25.395296129778 | epot = -227.4038640863 | etot = -181.632054562621 +852000 ekin = 19.712651245867 | erot = 22.1621130679229 | epot = -226.183276861571 | etot = -184.308512547781 +853000 ekin = 19.9928897638392 | erot = 20.0874368006941 | epot = -225.284467563439 | etot = -185.204140998906 +854000 ekin = 19.488290778963 | erot = 19.9220642414495 | epot = -224.827954241878 | etot = -185.417599221465 +855000 ekin = 19.0625095702531 | erot = 23.1790778413437 | epot = -224.708495395363 | etot = -182.466907983767 +856000 ekin = 18.2834869557216 | erot = 23.7444220411258 | epot = -224.914568249835 | etot = -182.886659252988 +857000 ekin = 18.0511175672903 | erot = 23.2575694040762 | epot = -225.28875879225 | etot = -183.980071820884 +858000 ekin = 17.987864866636 | erot = 22.7427618173349 | epot = -225.735338610943 | etot = -185.004711926972 +859000 ekin = 18.1389416018411 | erot = 21.3928666667423 | epot = -226.037392251567 | etot = -186.505583982984 +860000 ekin = 18.6141725361191 | erot = 20.6939972933922 | epot = -226.430306906883 | etot = -187.122137077371 +861000 ekin = 18.401448708528 | erot = 19.0196700230753 | epot = -226.81711834723 | etot = -189.395999615627 +862000 ekin = 19.1545854076427 | erot = 19.6617033547467 | epot = -227.136988769577 | etot = -188.320700007187 +863000 ekin = 19.7210305410548 | erot = 19.0006017481044 | epot = -227.58643743169 | etot = -188.864805142531 +864000 ekin = 20.4150266073574 | erot = 17.4275270266597 | epot = -227.954722358838 | etot = -190.112168724821 +865000 ekin = 19.9419797685448 | erot = 18.4620038343303 | epot = -228.340343063655 | etot = -189.93635946078 +866000 ekin = 20.0439020993958 | erot = 19.7882082077027 | epot = -228.670054548891 | etot = -188.837944241793 +867000 ekin = 20.4021140966254 | erot = 16.6652764682189 | epot = -228.856375548282 | etot = -191.788984983438 +868000 ekin = 20.0497264126648 | erot = 15.1372589940697 | epot = -228.9464789622 | etot = -193.759493555466 +869000 ekin = 20.3294773849231 | erot = 15.3005394579943 | epot = -228.69433960582 | etot = -193.064322762902 +870000 ekin = 21.0889922536593 | erot = 16.6120429683399 | epot = -228.508354500254 | etot = -190.807319278254 +871000 ekin = 21.4383179744103 | erot = 15.7484322870451 | epot = -228.210620038394 | etot = -191.023869776939 +872000 ekin = 20.9086609371529 | erot = 15.1111364530204 | epot = -227.78534180259 | etot = -191.765544412416 +873000 ekin = 20.8153441906834 | erot = 16.5761474970315 | epot = -227.299271762687 | etot = -189.907780074972 +874000 ekin = 20.9430061532593 | erot = 16.1679775988649 | epot = -226.763117412711 | etot = -189.652133660586 +875000 ekin = 20.8032036636137 | erot = 17.5698273129444 | epot = -226.415697698183 | etot = -188.042666721625 +876000 ekin = 21.2280022982517 | erot = 17.9072946891329 | epot = -226.028708918809 | etot = -186.893411931424 +877000 ekin = 20.7314119673013 | erot = 18.8567759065314 | epot = -225.75544933082 | etot = -186.167261456988 +878000 ekin = 19.6914373366095 | erot = 18.0844279043814 | epot = -225.736073224764 | etot = -187.960207983773 +879000 ekin = 19.3380672635332 | erot = 20.3104617632777 | epot = -225.910509841808 | etot = -186.261980814997 +880000 ekin = 20.1253722733107 | erot = 19.6280011404237 | epot = -226.214189456348 | etot = -186.460816042614 +881000 ekin = 20.260952001898 | erot = 21.2130237420557 | epot = -226.552056767178 | etot = -185.078081023224 +882000 ekin = 21.3999865884411 | erot = 20.028991688965 | epot = -226.705011052036 | etot = -185.27603277463 +883000 ekin = 20.9234278576856 | erot = 17.6868960387749 | epot = -226.60324790835 | etot = -187.992924011889 +884000 ekin = 20.2953614821548 | erot = 19.6437828087785 | epot = -226.531387224454 | etot = -186.59224293352 +885000 ekin = 20.0270746296784 | erot = 18.5836278581865 | epot = -226.609255319515 | etot = -187.99855283165 +886000 ekin = 20.5051703060542 | erot = 18.0664735117856 | epot = -226.96051309001 | etot = -188.38886927217 +887000 ekin = 20.6026175595096 | erot = 18.6797072756244 | epot = -227.547206365853 | etot = -188.264881530719 +888000 ekin = 21.2323390050554 | erot = 20.9767236317906 | epot = -228.222699335688 | etot = -186.013636698842 +889000 ekin = 21.8381850979202 | erot = 25.4926747228943 | epot = -229.035049210771 | etot = -181.704189389957 +890000 ekin = 21.4079820277754 | erot = 27.1125219125164 | epot = -229.846306308658 | etot = -181.325802368367 +891000 ekin = 20.7821773337589 | erot = 28.3638087372895 | epot = -230.472553686443 | etot = -181.326567615394 +892000 ekin = 20.9530226613445 | erot = 29.3670280639872 | epot = -230.939235576405 | etot = -180.619184851073 +893000 ekin = 20.7215793854111 | erot = 31.0978810463376 | epot = -231.283574476306 | etot = -179.464114044558 +894000 ekin = 19.8695855128928 | erot = 31.7444008344117 | epot = -231.206530399661 | etot = -179.592544052357 +895000 ekin = 20.4710472102287 | erot = 32.2571471114376 | epot = -230.935329589533 | etot = -178.207135267867 +896000 ekin = 20.0060219077691 | erot = 31.457482996745 | epot = -230.39059212909 | etot = -178.927087224576 +897000 ekin = 19.5877677637713 | erot = 30.8725368660366 | epot = -229.679299884647 | etot = -179.218995254839 +898000 ekin = 19.5649042545347 | erot = 30.6384498007997 | epot = -228.784507947033 | etot = -178.581153891699 +899000 ekin = 19.552835254318 | erot = 29.951844791116 | epot = -227.835835338061 | etot = -178.331155292627 +900000 ekin = 19.2943713466608 | erot = 28.266076937142 | epot = -226.951949904772 | etot = -179.391501620969 +901000 ekin = 18.7114972173853 | erot = 25.779754104773 | epot = -226.031983135348 | etot = -181.54073181319 +902000 ekin = 18.7187531634708 | erot = 21.6824516537499 | epot = -225.333624072524 | etot = -184.932419255303 +903000 ekin = 18.5839455909793 | erot = 21.3627578096897 | epot = -224.798501909831 | etot = -184.851798509162 +904000 ekin = 18.3200785166187 | erot = 21.0384699999409 | epot = -224.517265654088 | etot = -185.158717137528 +905000 ekin = 18.2865838363112 | erot = 22.5880133859383 | epot = -224.539131448644 | etot = -183.664534226394 +906000 ekin = 18.8425722270119 | erot = 21.9502833403246 | epot = -224.826601919796 | etot = -184.03374635246 +907000 ekin = 18.236662353643 | erot = 21.6508700749443 | epot = -225.411854073913 | etot = -185.524321645325 +908000 ekin = 19.0863284801222 | erot = 21.7256265222381 | epot = -225.925114677336 | etot = -185.113159674975 +909000 ekin = 18.6818812816023 | erot = 20.5599381624967 | epot = -226.282894133629 | etot = -187.04107468953 +910000 ekin = 19.0812656136231 | erot = 20.4145332853015 | epot = -226.698405476378 | etot = -187.202606577453 +911000 ekin = 18.9756818734077 | erot = 19.7026952453737 | epot = -227.201366089943 | etot = -188.522988971161 +912000 ekin = 19.4517334786722 | erot = 19.3460897587287 | epot = -227.803131570748 | etot = -189.005308333347 +913000 ekin = 19.487052846439 | erot = 19.4558063021173 | epot = -228.833499323783 | etot = -189.890640175227 +914000 ekin = 20.0013452620764 | erot = 19.8883578065421 | epot = -230.188717691798 | etot = -190.299014623179 +915000 ekin = 20.9190174527208 | erot = 21.5162066495227 | epot = -231.33235656658 | etot = -188.897132464337 +916000 ekin = 21.0408041290695 | erot = 20.6706622893139 | epot = -232.345019966097 | etot = -190.633553547713 +917000 ekin = 21.4182021320957 | erot = 20.3350739399058 | epot = -233.071031631301 | etot = -191.317755559299 +918000 ekin = 22.0971055055586 | erot = 18.9655185938109 | epot = -233.580798555561 | etot = -192.518174456191 +919000 ekin = 22.5486106562676 | erot = 18.3948377546432 | epot = -234.050312577178 | etot = -193.106864166267 +920000 ekin = 23.3254614038352 | erot = 19.5922944610403 | epot = -234.48534712321 | etot = -191.567591258335 +921000 ekin = 23.5452459126828 | erot = 20.5850080381015 | epot = -234.86333152558 | etot = -190.733077574796 +922000 ekin = 23.548927893765 | erot = 21.8847693351997 | epot = -235.159655748814 | etot = -189.72595851985 +923000 ekin = 23.6264800883718 | erot = 24.823701669703 | epot = -235.319615013714 | etot = -186.869433255639 +924000 ekin = 23.4484029162379 | erot = 25.2387940247724 | epot = -235.348442838844 | etot = -186.661245897834 +925000 ekin = 23.7581201931874 | erot = 26.0564388640377 | epot = -235.235791589113 | etot = -185.421232531888 +926000 ekin = 23.2671712311938 | erot = 27.0589269562523 | epot = -234.804321198793 | etot = -184.478223011347 +927000 ekin = 23.0270381962365 | erot = 29.4095030756175 | epot = -234.307939870163 | etot = -181.871398598309 +928000 ekin = 23.140501344179 | erot = 27.0790502179807 | epot = -233.844847745639 | etot = -183.62529618348 +929000 ekin = 22.2734898741118 | erot = 27.0674755071555 | epot = -233.049914186603 | etot = -183.708948805335 +930000 ekin = 21.6339427121745 | erot = 25.2225644782622 | epot = -232.095625490262 | etot = -185.239118299825 +931000 ekin = 20.9327398893734 | erot = 22.3817305427933 | epot = -231.012404519165 | etot = -187.697934086999 +932000 ekin = 20.4822193525442 | erot = 22.9972350477763 | epot = -230.147455250577 | etot = -186.668000850256 +933000 ekin = 19.9660353920888 | erot = 24.4740543358249 | epot = -229.586577553208 | etot = -185.146487825294 +934000 ekin = 19.3969944972964 | erot = 23.9687951023098 | epot = -229.129558438895 | etot = -185.763768839289 +935000 ekin = 18.8183272744565 | erot = 23.494590376579 | epot = -228.829650383225 | etot = -186.516732732189 +936000 ekin = 17.9161255220784 | erot = 26.3097805675523 | epot = -228.725255966952 | etot = -184.499349877321 +937000 ekin = 17.4090072925044 | erot = 28.2846119714553 | epot = -228.595685952083 | etot = -182.902066688124 +938000 ekin = 17.7095687249429 | erot = 28.4339381503916 | epot = -228.52964518166 | etot = -182.386138306326 +939000 ekin = 17.5520408874173 | erot = 27.0941576154426 | epot = -228.469555611768 | etot = -183.823357108909 +940000 ekin = 17.1798814813059 | erot = 25.8182574439337 | epot = -228.458369765694 | etot = -185.460230840454 +941000 ekin = 18.3127771365279 | erot = 26.1340829522924 | epot = -228.605257427977 | etot = -184.158397339157 +942000 ekin = 18.4394261942677 | erot = 25.2374530821303 | epot = -228.698077294464 | etot = -185.021198018066 +943000 ekin = 18.2926042504087 | erot = 25.6259778525084 | epot = -228.714835650707 | etot = -184.796253547789 +944000 ekin = 18.1985428862211 | erot = 27.2944037574074 | epot = -228.856509809853 | etot = -183.363563166225 +945000 ekin = 18.5074415121775 | erot = 27.6142744599881 | epot = -229.209548154119 | etot = -183.087832181953 +946000 ekin = 19.2233115923275 | erot = 29.6826055408939 | epot = -229.700854946272 | etot = -180.79493781305 +947000 ekin = 19.2209049259883 | erot = 28.9510045058796 | epot = -230.298982034344 | etot = -182.127072602476 +948000 ekin = 19.7441291687864 | erot = 26.2906426684946 | epot = -230.779259933587 | etot = -184.744488096306 +949000 ekin = 19.4506543919674 | erot = 26.8808216821455 | epot = -231.059979079511 | etot = -184.728503005398 +950000 ekin = 20.1645638300332 | erot = 25.6765899295848 | epot = -231.255749555474 | etot = -185.414595795856 +951000 ekin = 20.6156032604793 | erot = 23.3780963018669 | epot = -231.363279926649 | etot = -187.369580364303 +952000 ekin = 20.397762898021 | erot = 21.9317814265749 | epot = -231.413145962119 | etot = -189.083601637523 +953000 ekin = 21.0736084801864 | erot = 21.1438497831439 | epot = -231.535497877041 | etot = -189.318039613711 +954000 ekin = 22.2970457335312 | erot = 21.8052778907762 | epot = -231.61117831621 | etot = -187.508854691902 +955000 ekin = 22.119368227684 | erot = 23.2345496019292 | epot = -231.828383029989 | etot = -186.474465200376 +956000 ekin = 21.4925632863079 | erot = 21.4930515028271 | epot = -232.064300377829 | etot = -189.078685588694 +957000 ekin = 20.8333682688634 | erot = 22.8032486196631 | epot = -232.190793202397 | etot = -188.554176313871 +958000 ekin = 19.8501740638794 | erot = 24.4089530073582 | epot = -232.249982663747 | etot = -187.990855592509 +959000 ekin = 19.2680019449165 | erot = 25.5054723395896 | epot = -232.152549289162 | etot = -187.379075004656 +960000 ekin = 19.7794915155661 | erot = 24.9916198272161 | epot = -231.918033034319 | etot = -187.146921691537 +961000 ekin = 19.2751025937535 | erot = 25.8738975860354 | epot = -231.741716385163 | etot = -186.592716205374 +962000 ekin = 19.5337863893408 | erot = 24.9356255276758 | epot = -231.55739577143 | etot = -187.087983854414 +963000 ekin = 18.9999723551409 | erot = 25.6087844134591 | epot = -231.447506108069 | etot = -186.838749339469 +964000 ekin = 18.8752847703513 | erot = 24.9133910089691 | epot = -231.338447218817 | etot = -187.549771439496 +965000 ekin = 19.291184662028 | erot = 26.9200173912746 | epot = -231.200004911496 | etot = -184.988802858193 +966000 ekin = 19.9923055028309 | erot = 23.6358047261547 | epot = -231.075767261895 | etot = -187.44765703291 +967000 ekin = 20.7057273743393 | erot = 22.5792578588179 | epot = -230.879832297065 | etot = -187.594847063908 +968000 ekin = 20.9571086143562 | erot = 20.068819571795 | epot = -230.940571243941 | etot = -189.914643057789 +969000 ekin = 21.1817427297271 | erot = 21.825570412089 | epot = -231.039838752312 | etot = -188.032525610496 +970000 ekin = 21.6764110888425 | erot = 18.6641228269477 | epot = -231.330833358017 | etot = -190.990299442226 +971000 ekin = 21.6293984081523 | erot = 20.4985343496002 | epot = -231.743853106541 | etot = -189.615920348789 +972000 ekin = 21.8321017334667 | erot = 24.1203627051505 | epot = -232.392520631785 | etot = -186.440056193167 +973000 ekin = 22.2085815332021 | erot = 23.693087815175 | epot = -232.912739470324 | etot = -187.011070121947 +974000 ekin = 23.847360088775 | erot = 24.6762793762862 | epot = -233.368044095902 | etot = -184.844404630841 +975000 ekin = 23.8772760481354 | erot = 23.8186315371493 | epot = -233.675813480515 | etot = -185.979905895231 +976000 ekin = 24.8508847684197 | erot = 25.4916104671426 | epot = -233.730386974331 | etot = -183.387891738769 +977000 ekin = 25.503947524416 | erot = 25.977795351237 | epot = -233.493574624629 | etot = -182.011831748976 +978000 ekin = 25.1301492488327 | erot = 23.6629990089568 | epot = -232.903591402815 | etot = -184.110443145025 +979000 ekin = 24.5159482950054 | erot = 23.0268756855837 | epot = -231.985954800605 | etot = -184.443130820016 +980000 ekin = 24.3566813412311 | erot = 22.1670075667718 | epot = -230.990647999228 | etot = -184.466959091225 +981000 ekin = 23.9671984077651 | erot = 21.1028376661039 | epot = -230.100691904619 | etot = -185.03065583075 +982000 ekin = 24.2014904181518 | erot = 21.766454128543 | epot = -229.357805757613 | etot = -183.389861210918 +983000 ekin = 24.7761393638494 | erot = 21.5867990158502 | epot = -228.528183005968 | etot = -182.165244626269 +984000 ekin = 24.762354593527 | erot = 20.3394309281687 | epot = -227.693626881489 | etot = -182.591841359793 +985000 ekin = 23.1046341904546 | erot = 20.4859555093025 | epot = -226.832364952595 | etot = -183.241775252838 +986000 ekin = 22.9917171657182 | erot = 19.6850542240413 | epot = -225.931729672514 | etot = -183.254958282755 +987000 ekin = 23.0807717247555 | erot = 18.7933780253197 | epot = -225.294914737568 | etot = -183.420764987493 +988000 ekin = 23.4666498858033 | erot = 18.3944401818207 | epot = -224.462201121502 | etot = -182.601111053878 +989000 ekin = 22.8294990773184 | erot = 18.3438283695259 | epot = -223.609265715967 | etot = -182.435938269123 +990000 ekin = 22.7066871299428 | erot = 18.5469186746782 | epot = -222.854303271458 | etot = -181.600697466837 +991000 ekin = 22.1383192479068 | erot = 18.4323256035066 | epot = -222.260388874341 | etot = -181.689744022928 +992000 ekin = 21.6825567231224 | erot = 17.8750037490483 | epot = -221.638206330132 | etot = -182.080645857962 +993000 ekin = 21.6468556176261 | erot = 19.5312645063955 | epot = -221.115778704445 | etot = -179.937658580423 +994000 ekin = 21.4467710605119 | erot = 22.8410951796741 | epot = -220.729552539755 | etot = -176.441686299569 +995000 ekin = 22.4071907674418 | erot = 20.5892070380571 | epot = -220.394740391854 | etot = -177.398342586355 +996000 ekin = 22.1528083326795 | erot = 20.104343598086 | epot = -220.236106067073 | etot = -177.978954136307 +997000 ekin = 21.4854485286746 | erot = 19.7617644517094 | epot = -220.302222594169 | etot = -179.055009613785 +998000 ekin = 22.1449863079611 | erot = 20.4384133517957 | epot = -220.780253661163 | etot = -178.196854001406 +999000 ekin = 22.5781778653751 | erot = 21.7041052467461 | epot = -221.511725171924 | etot = -177.229442059803 +1000000 ekin = 22.8867994582225 | erot = 20.7015166614267 | epot = -222.040127669769 | etot = -178.45181155012 + 1000000 307.12188 -227.88356 5.8434328 -199.15333 0.033370746 39304000 +Loop time of 85.8602 on 1 procs for 1000000 steps with 26 atoms + +Performance: 17.167 ns/day, 1.398 hours/ns, 11646.839 timesteps/s, 302.818 katom-step/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 | 75.033 | 75.033 | 75.033 | 0.0 | 87.39 +Bond | 1.7719 | 1.7719 | 1.7719 | 0.0 | 2.06 +Neigh | 0.023059 | 0.023059 | 0.023059 | 0.0 | 0.03 +Comm | 0.51625 | 0.51625 | 0.51625 | 0.0 | 0.60 +Output | 0.31488 | 0.31488 | 0.31488 | 0.0 | 0.37 +Modify | 7.8149 | 7.8149 | 7.8149 | 0.0 | 9.10 +Other | | 0.3861 | | | 0.45 + +Nlocal: 26 ave 26 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 301 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 ... +Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:01:25 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.4 new file mode 100644 index 0000000000..184462d373 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.4 @@ -0,0 +1,1276 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +variable number equal 8 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 8 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + 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 = 0.011 seconds + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # 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 * 11.92337812042065 2.1295 6.4430152 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 5+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 5 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 5 8 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 6+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 6 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 6 7 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 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} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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 4.80673207785863 3.4072 5.1108 1.87396 4.94044 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 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, 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 48.03269686950012 (../comm.cpp:739) +0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 +Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 299.91159 -228.12763 5.3145589 -200.46358 0.037365999 39304000 +1000 ekin = 23.3890953137706 | erot = 19.6410994523669 | epot = -223.453852955672 | etot = -180.423658189535 +2000 ekin = 23.1636407259802 | erot = 21.3625588607293 | epot = -224.083184468805 | etot = -179.556984882096 +3000 ekin = 23.2806646382535 | erot = 22.5430917602388 | epot = -224.768803309422 | etot = -178.945046910929 +4000 ekin = 23.9982606831172 | erot = 23.3468002016785 | epot = -225.369139455231 | etot = -178.024078570435 +5000 ekin = 24.165831446691 | erot = 24.309309123119 | epot = -225.647777921139 | etot = -177.172637351329 +6000 ekin = 24.6463592700502 | erot = 24.0743926173796 | epot = -225.506791813463 | etot = -176.786039926033 +7000 ekin = 24.3535569942788 | erot = 23.7545459891526 | epot = -225.024405145301 | etot = -176.91630216187 +8000 ekin = 24.1086868814849 | erot = 22.0830265599649 | epot = -224.271997801092 | etot = -178.080284359642 +9000 ekin = 23.6657562363458 | erot = 23.1988592381777 | epot = -223.434572814547 | etot = -176.569957340023 +10000 ekin = 24.3232494642814 | erot = 24.4646190421148 | epot = -222.599352113837 | etot = -173.811483607441 +11000 ekin = 23.5151408185546 | erot = 24.7247948775442 | epot = -221.829445800186 | etot = -173.589510104087 +12000 ekin = 23.1685925031279 | erot = 24.5168702274895 | epot = -221.283446631497 | etot = -173.597983900879 +13000 ekin = 22.5542770265459 | erot = 23.5479562044803 | epot = -220.966648997482 | etot = -174.864415766456 +14000 ekin = 22.1812934517937 | erot = 22.8843950945786 | epot = -220.909390045146 | etot = -175.843701498774 +15000 ekin = 21.6910740763736 | erot = 20.1250177447006 | epot = -221.050686326242 | etot = -179.234594505167 +16000 ekin = 22.4093549284696 | erot = 20.736944453168 | epot = -221.640495388654 | etot = -178.494196007016 +17000 ekin = 22.679935542291 | erot = 20.1401904659941 | epot = -222.539917467256 | etot = -179.71979145897 +18000 ekin = 22.7533504972992 | erot = 22.7880003534203 | epot = -223.497938845177 | etot = -177.956587994457 +19000 ekin = 22.6910824257598 | erot = 22.6775801630857 | epot = -224.397974314829 | etot = -179.029311725984 +20000 ekin = 22.4764122530343 | erot = 23.7180217709408 | epot = -225.277618576532 | etot = -179.083184552557 +21000 ekin = 22.3910995469036 | erot = 23.2739103814922 | epot = -226.054371546779 | etot = -180.389361618383 +22000 ekin = 22.7568179157572 | erot = 22.0747817368078 | epot = -226.677846442693 | etot = -181.846246790128 +23000 ekin = 23.0388332875658 | erot = 21.0371096765612 | epot = -226.873115293642 | etot = -182.797172329515 +24000 ekin = 22.9280961752663 | erot = 20.7369981826367 | epot = -226.863624686001 | etot = -183.198530328098 +25000 ekin = 23.1552675069494 | erot = 22.7089539602996 | epot = -226.603802406831 | etot = -180.739580939582 +26000 ekin = 23.1603034696877 | erot = 24.1226336440568 | epot = -226.15389780062 | etot = -178.870960686875 +27000 ekin = 22.8639956982148 | erot = 24.9308927260679 | epot = -225.734799028865 | etot = -177.939910604582 +28000 ekin = 22.8686406093792 | erot = 24.6702817199638 | epot = -225.404399605183 | etot = -177.865477275841 +29000 ekin = 22.7329708724114 | erot = 24.8206803603672 | epot = -225.288544762221 | etot = -177.734893529442 +30000 ekin = 23.2224697595134 | erot = 24.1186993911772 | epot = -225.281641810783 | etot = -177.940472660093 +31000 ekin = 23.2116217901824 | erot = 21.2110758669747 | epot = -225.379848736762 | etot = -180.957151079605 +32000 ekin = 22.6705345674289 | erot = 21.1222567836579 | epot = -225.626990597972 | etot = -181.834199246885 +33000 ekin = 22.5742554775595 | erot = 23.8115179286177 | epot = -226.196557922731 | etot = -179.810784516554 +34000 ekin = 22.4811628913946 | erot = 23.1703307206031 | epot = -227.132725939902 | etot = -181.481232327904 +35000 ekin = 22.1305128996843 | erot = 21.7768358380573 | epot = -228.241546350004 | etot = -184.334197612262 +36000 ekin = 22.3064371288266 | erot = 23.6090073902907 | epot = -229.291792709837 | etot = -183.37634819072 +37000 ekin = 22.7954030625747 | erot = 26.5244949994173 | epot = -230.44896109423 | etot = -181.129063032238 +38000 ekin = 22.021936313581 | erot = 28.7809192800672 | epot = -231.527472091849 | etot = -180.724616498201 +39000 ekin = 21.4311061995551 | erot = 30.0076463982257 | epot = -232.292567603581 | etot = -180.8538150058 +40000 ekin = 22.1961102532617 | erot = 28.4384036307401 | epot = -232.768624821777 | etot = -182.134110937775 +41000 ekin = 22.1632663233095 | erot = 27.8241627319402 | epot = -232.914504546317 | etot = -182.927075491067 +42000 ekin = 21.1410868775786 | erot = 26.870218141795 | epot = -232.876921131849 | etot = -184.865616112475 +43000 ekin = 21.3077823999456 | erot = 29.4997981842649 | epot = -232.609490543326 | etot = -181.801909959116 +44000 ekin = 21.0347661835417 | erot = 30.6694367820553 | epot = -232.102541009681 | etot = -180.398338044084 +45000 ekin = 20.0324931780768 | erot = 31.6373084224142 | epot = -231.359075571458 | etot = -179.689273970967 +46000 ekin = 19.8601076626959 | erot = 27.6516450222689 | epot = -230.481472443215 | etot = -182.96971975825 +47000 ekin = 19.9409510348244 | erot = 24.2746077209965 | epot = -229.669745177728 | etot = -185.454186421907 +48000 ekin = 20.2692406564663 | erot = 24.1549347770059 | epot = -228.892944669037 | etot = -184.468769235565 +49000 ekin = 19.7308285932956 | erot = 25.0778897556889 | epot = -228.04425642055 | etot = -183.235538071566 +50000 ekin = 19.5156647106263 | erot = 22.9395420283448 | epot = -227.011157830413 | etot = -184.555951091442 +51000 ekin = 19.6024948282074 | erot = 24.0313890926859 | epot = -226.023373255268 | etot = -182.389489334375 +52000 ekin = 19.8286591378852 | erot = 22.0208354730768 | epot = -225.032119343055 | etot = -183.182624732093 +53000 ekin = 19.3575981919063 | erot = 22.7897166177213 | epot = -224.158699287711 | etot = -182.011384478083 +54000 ekin = 19.597311059818 | erot = 23.0278186836853 | epot = -223.146432587169 | etot = -180.521302843666 +55000 ekin = 19.3207453743081 | erot = 22.0468752508626 | epot = -222.056416747158 | etot = -180.688796121987 +56000 ekin = 18.9770983953914 | erot = 20.6896918925267 | epot = -221.097322814135 | etot = -181.430532526217 +57000 ekin = 19.2291543150894 | erot = 18.2138179116051 | epot = -220.326696880738 | etot = -182.883724654043 +58000 ekin = 19.7989002082911 | erot = 17.8570481045562 | epot = -219.66066516308 | etot = -182.004716850233 +59000 ekin = 20.1354893580566 | erot = 18.0275449356124 | epot = -219.109861890285 | etot = -180.946827596616 +60000 ekin = 20.1400165937336 | erot = 16.7164726976129 | epot = -218.497904222289 | etot = -181.641414930942 +61000 ekin = 20.4228706753348 | erot = 15.3375065644544 | epot = -217.960810097484 | etot = -182.200432857695 +62000 ekin = 20.1686520767929 | erot = 14.8244535971852 | epot = -217.555103496147 | etot = -182.561997822169 +63000 ekin = 19.311066891783 | erot = 16.0064319386931 | epot = -217.355843552053 | etot = -182.038344721576 +64000 ekin = 18.6500742611855 | erot = 16.7733280191606 | epot = -217.424263371911 | etot = -182.000861091564 +65000 ekin = 18.4635153424261 | erot = 17.7526461844363 | epot = -217.607200736113 | etot = -181.391039209251 +66000 ekin = 18.0355770665484 | erot = 17.7854478795887 | epot = -217.893635735966 | etot = -182.072610789828 +67000 ekin = 18.7683164596081 | erot = 19.080252052141 | epot = -218.398035038712 | etot = -180.549466526963 +68000 ekin = 19.5633237463074 | erot = 19.5360521825708 | epot = -219.279673886377 | etot = -180.180297957499 +69000 ekin = 20.2188862219853 | erot = 20.833043152936 | epot = -220.282200151711 | etot = -179.23027077679 +70000 ekin = 20.9970230548361 | erot = 19.0573782912758 | epot = -221.465010968187 | etot = -181.410609622075 +71000 ekin = 22.2151160410886 | erot = 18.5722600954372 | epot = -222.617922299482 | etot = -181.830546162956 +72000 ekin = 23.0812082679138 | erot = 20.9554395379592 | epot = -224.077548221027 | etot = -180.040900415154 +73000 ekin = 24.1112874481562 | erot = 21.3307333887604 | epot = -225.657040151954 | etot = -180.215019315038 +74000 ekin = 25.1420377195353 | erot = 21.9350931527228 | epot = -226.775976258114 | etot = -179.698845385856 +75000 ekin = 25.4905080277013 | erot = 20.8716474966583 | epot = -227.44994158467 | etot = -181.087786060311 +76000 ekin = 26.1889777417351 | erot = 18.9373050893096 | epot = -227.905073960386 | etot = -182.778791129342 +77000 ekin = 26.6309013716286 | erot = 19.5714794491311 | epot = -228.081005377953 | etot = -181.878624557193 +78000 ekin = 27.3057147200393 | erot = 19.5248231586005 | epot = -228.040153322525 | etot = -181.209615443886 +79000 ekin = 28.2640662888057 | erot = 20.2680283946488 | epot = -227.894218120703 | etot = -179.362123437249 +80000 ekin = 28.8799414765843 | erot = 21.2755780503219 | epot = -227.426549194774 | etot = -177.271029667868 +81000 ekin = 28.0858484625652 | erot = 21.7656751298647 | epot = -226.837288216447 | etot = -176.985764624017 +82000 ekin = 27.5576739603813 | erot = 21.5235335244366 | epot = -226.257098694314 | etot = -177.175891209496 +83000 ekin = 27.0556891289388 | erot = 22.6329456874458 | epot = -225.705589513145 | etot = -176.01695469676 +84000 ekin = 26.940061932639 | erot = 22.4076039984471 | epot = -225.381193301861 | etot = -176.033527370774 +85000 ekin = 26.525652465447 | erot = 24.4523763465308 | epot = -225.328349372335 | etot = -174.350320560357 +86000 ekin = 26.2488146649899 | erot = 24.9404486230819 | epot = -225.600551034373 | etot = -174.411287746301 +87000 ekin = 25.8921444638997 | erot = 23.8549898140682 | epot = -225.944879311363 | etot = -176.197745033396 +88000 ekin = 26.2103045690956 | erot = 23.1783147432123 | epot = -226.027774274625 | etot = -176.639154962317 +89000 ekin = 25.9835312219869 | erot = 24.2571523005165 | epot = -225.843728416076 | etot = -175.603044893573 +90000 ekin = 25.0784166533943 | erot = 23.6606895366222 | epot = -225.518913230511 | etot = -176.779807040494 +91000 ekin = 25.1550989963772 | erot = 24.611658714882 | epot = -225.044629759836 | etot = -175.277872048577 +92000 ekin = 24.6322805735348 | erot = 23.0482358024938 | epot = -224.419349930751 | etot = -176.738833554722 +93000 ekin = 24.180459234874 | erot = 20.7592927466895 | epot = -223.586212452689 | etot = -178.646460471126 +94000 ekin = 22.9793960468067 | erot = 20.9605947384726 | epot = -222.799813856714 | etot = -178.859823071435 +95000 ekin = 22.0929244299446 | erot = 22.3265647171473 | epot = -222.029129765178 | etot = -177.609640618086 +96000 ekin = 21.7264489643602 | erot = 21.1719809671405 | epot = -221.221631774717 | etot = -178.323201843216 +97000 ekin = 21.4220036658247 | erot = 21.3543994979149 | epot = -220.52548534737 | etot = -177.74908218363 +98000 ekin = 20.0618032599352 | erot = 22.5876428184093 | epot = -219.923872605452 | etot = -177.274426527108 +99000 ekin = 19.3288174724157 | erot = 23.7511671518151 | epot = -219.367088850842 | etot = -176.287104226611 +100000 ekin = 18.4832594748416 | erot = 23.1505163286733 | epot = -218.93835041027 | etot = -177.304574606755 +101000 ekin = 18.2036045057376 | erot = 23.4110434093513 | epot = -218.810174271335 | etot = -177.195526356247 +102000 ekin = 19.1822681980068 | erot = 24.5380584864956 | epot = -219.20692211123 | etot = -175.486595426727 +103000 ekin = 19.6432797836894 | erot = 24.6590917201035 | epot = -219.897839906815 | etot = -175.595468403022 +104000 ekin = 20.1705942940374 | erot = 24.5511248426482 | epot = -220.691524456858 | etot = -175.969805320173 +105000 ekin = 20.4521236023122 | erot = 24.9947804545851 | epot = -221.484673188626 | etot = -176.037769131728 +106000 ekin = 20.2290985098953 | erot = 27.3725689281464 | epot = -222.355241194015 | etot = -174.753573755973 +107000 ekin = 20.8434847834034 | erot = 26.3604100874063 | epot = -223.150037642897 | etot = -175.946142772087 +108000 ekin = 21.412418363854 | erot = 28.2162878060305 | epot = -223.460424862129 | etot = -173.831718692244 +109000 ekin = 21.4548274110363 | erot = 30.3230159735583 | epot = -223.240254565236 | etot = -171.462411180641 +110000 ekin = 21.0213729404218 | erot = 29.3710550207835 | epot = -222.579286542226 | etot = -172.186858581021 +111000 ekin = 20.9967841720846 | erot = 26.7618200853704 | epot = -221.876250793147 | etot = -174.117646535692 +112000 ekin = 21.7067956747879 | erot = 24.9536304481639 | epot = -221.394505355036 | etot = -174.734079232084 +113000 ekin = 21.4580535818318 | erot = 22.7691051824902 | epot = -221.519820597203 | etot = -177.292661832881 +114000 ekin = 22.2538283177252 | erot = 22.1731381215523 | epot = -221.687750534437 | etot = -177.260784095159 +115000 ekin = 22.7396594344901 | erot = 20.8608644375928 | epot = -222.152243091207 | etot = -178.551719219124 +116000 ekin = 24.1978150545115 | erot = 21.3688456685818 | epot = -222.980866690549 | etot = -177.414205967455 +117000 ekin = 25.4933258533643 | erot = 22.6030027739669 | epot = -224.127289238825 | etot = -176.030960611493 +118000 ekin = 26.5632696276086 | erot = 22.5348729995318 | epot = -225.275605356332 | etot = -176.177462729191 +119000 ekin = 27.3565904118111 | erot = 23.0690511978526 | epot = -226.447636503629 | etot = -176.021994893965 +120000 ekin = 29.3515149477993 | erot = 22.9538643517138 | epot = -227.384133540075 | etot = -175.078754240562 +121000 ekin = 30.5981861627602 | erot = 24.0718786854702 | epot = -228.0863722092 | etot = -173.416307360969 +122000 ekin = 30.8337076451186 | erot = 21.5728983486705 | epot = -228.574513811433 | etot = -176.167907817644 +123000 ekin = 31.5034781314849 | erot = 24.7369743163131 | epot = -228.825132694326 | etot = -172.584680246528 +124000 ekin = 32.5012268554423 | erot = 22.3540490361114 | epot = -229.031726697549 | etot = -174.176450805995 +125000 ekin = 32.7837623568763 | erot = 21.6390695988794 | epot = -229.355357070393 | etot = -174.932525114638 +126000 ekin = 34.6524233539235 | erot = 20.8886638576163 | epot = -229.754016136603 | etot = -174.212928925063 +127000 ekin = 34.0859583483566 | erot = 20.87571356796 | epot = -230.186745529299 | etot = -175.225073612982 +128000 ekin = 33.3654002002854 | erot = 17.8696662885262 | epot = -230.452008826877 | etot = -179.216942338065 +129000 ekin = 32.879700171019 | erot = 20.1227819588362 | epot = -230.66738519366 | etot = -177.664903063805 +130000 ekin = 32.5779755655807 | erot = 22.5079760785794 | epot = -230.755161253226 | etot = -175.669209609066 +131000 ekin = 32.0009253066221 | erot = 23.4002695617563 | epot = -230.587415910688 | etot = -175.186221042309 +132000 ekin = 30.6104507658518 | erot = 23.2152891369288 | epot = -230.187009153994 | etot = -176.361269251214 +133000 ekin = 30.0801055500021 | erot = 24.89872490236 | epot = -229.502463574013 | etot = -174.523633121651 +134000 ekin = 29.5703478432003 | erot = 25.5419443422135 | epot = -228.376328698803 | etot = -173.264036513389 +135000 ekin = 27.8494638285662 | erot = 22.1463271581356 | epot = -226.796614760718 | etot = -176.800823774016 +136000 ekin = 26.7413064146633 | erot = 24.9789465866713 | epot = -225.063840059921 | etot = -173.343587058586 +137000 ekin = 25.6957193105053 | erot = 20.7412156523377 | epot = -223.397630735845 | etot = -176.960695773002 +138000 ekin = 23.6295036307194 | erot = 22.156062146465 | epot = -221.790362287186 | etot = -176.004796510002 +139000 ekin = 21.3906159765428 | erot = 21.7146099871639 | epot = -220.250844850201 | etot = -177.145618886495 +140000 ekin = 20.4985795938428 | erot = 20.8528672558468 | epot = -218.909318457139 | etot = -177.557871607449 +141000 ekin = 20.0359949166403 | erot = 21.2802479225099 | epot = -217.577251694951 | etot = -176.261008855801 +142000 ekin = 18.9631892259955 | erot = 19.8482921778254 | epot = -216.554661187853 | etot = -177.743179784032 +143000 ekin = 18.9783976628076 | erot = 21.2354711831475 | epot = -215.943444643249 | etot = -175.729575797294 +144000 ekin = 18.3622731665631 | erot = 20.8806330220523 | epot = -215.526530561429 | etot = -176.283624372814 +145000 ekin = 18.3633778590725 | erot = 20.9808337178454 | epot = -215.141180064732 | etot = -175.796968487814 +146000 ekin = 18.0030641174453 | erot = 20.1144458830263 | epot = -215.132079230415 | etot = -177.014569229944 +147000 ekin = 18.1301824506837 | erot = 20.0682713533626 | epot = -215.558128457865 | etot = -177.359674653818 +148000 ekin = 18.7692583084233 | erot = 18.7526905862527 | epot = -216.118789082644 | etot = -178.596840187968 +149000 ekin = 18.9701199796348 | erot = 21.3459169858944 | epot = -216.705869035682 | etot = -176.389832070152 +150000 ekin = 19.1460230366766 | erot = 22.9728862104556 | epot = -217.097167008501 | etot = -174.978257761369 +151000 ekin = 19.9232401081762 | erot = 20.8260224389232 | epot = -217.485240320698 | etot = -176.735977773599 +152000 ekin = 20.1824516077178 | erot = 20.0237977742153 | epot = -217.959645068293 | etot = -177.75339568636 +153000 ekin = 21.0207460333017 | erot = 21.268492565156 | epot = -218.612718008189 | etot = -176.323479409731 +154000 ekin = 22.534961994461 | erot = 20.9919099903807 | epot = -219.177409254363 | etot = -175.650537269521 +155000 ekin = 22.8618213684381 | erot = 19.5692643142745 | epot = -219.570021303563 | etot = -177.138935620851 +156000 ekin = 23.1051643701801 | erot = 16.4296764652247 | epot = -219.703156446911 | etot = -180.168315611506 +157000 ekin = 23.2429556198953 | erot = 18.0924487652884 | epot = -219.692327251345 | etot = -178.356922866161 +158000 ekin = 23.0355467188289 | erot = 18.2828932149397 | epot = -219.48465834254 | etot = -178.166218408772 +159000 ekin = 23.1050695121227 | erot = 16.2275027241546 | epot = -219.231547257504 | etot = -179.898975021227 +160000 ekin = 22.7521851912413 | erot = 16.6417481664669 | epot = -219.073812974093 | etot = -179.679879616385 +161000 ekin = 23.2701284387811 | erot = 17.0428745048628 | epot = -218.662884465419 | etot = -178.349881521775 +162000 ekin = 23.4520460412958 | erot = 19.2723698795182 | epot = -218.246057424873 | etot = -175.521641504059 +163000 ekin = 23.689441669341 | erot = 16.1416805717479 | epot = -218.038571722494 | etot = -178.207449481405 +164000 ekin = 23.3619421025109 | erot = 18.22708784978 | epot = -218.093772102733 | etot = -176.504742150442 +165000 ekin = 23.8064702087761 | erot = 19.6627695131554 | epot = -218.432017549968 | etot = -174.962777828037 +166000 ekin = 24.0139008081603 | erot = 20.0731418226024 | epot = -219.005861365541 | etot = -174.918818734778 +167000 ekin = 24.0624950654638 | erot = 20.9748981844942 | epot = -219.683607499488 | etot = -174.64621424953 +168000 ekin = 23.9376600547935 | erot = 20.1285243447132 | epot = -220.420457921599 | etot = -176.354273522093 +169000 ekin = 23.5298927322548 | erot = 20.2068282573737 | epot = -221.313567545343 | etot = -177.576846555714 +170000 ekin = 23.7768907445282 | erot = 21.2771123646888 | epot = -222.337207228985 | etot = -177.283204119768 +171000 ekin = 24.1370595671943 | erot = 23.097407978718 | epot = -223.5506470736 | etot = -176.316179527688 +172000 ekin = 24.4668786543479 | erot = 25.3209673144829 | epot = -224.697775116656 | etot = -174.909929147825 +173000 ekin = 24.6123421907483 | erot = 25.55710330111 | epot = -225.927114756503 | etot = -175.757669264645 +174000 ekin = 24.1184603587473 | erot = 26.344734075088 | epot = -227.192870039681 | etot = -176.729675605846 +175000 ekin = 24.6198790665726 | erot = 26.2179225737243 | epot = -228.430613666214 | etot = -177.592812025917 +176000 ekin = 24.6885745323025 | erot = 25.3760086033795 | epot = -229.590489142521 | etot = -179.525906006839 +177000 ekin = 25.8487289680921 | erot = 27.3473459150405 | epot = -230.512099208118 | etot = -177.316024324985 +178000 ekin = 25.7936599135358 | erot = 26.8557059905942 | epot = -231.146460411413 | etot = -178.497094507283 +179000 ekin = 26.1888961667669 | erot = 29.1002089068839 | epot = -231.411675557269 | etot = -176.122570483618 +180000 ekin = 26.0135600090731 | erot = 27.5817576880658 | epot = -231.273797896987 | etot = -177.678480199848 +181000 ekin = 26.2264624864677 | erot = 25.4290614265803 | epot = -230.913442560937 | etot = -179.257918647889 +182000 ekin = 26.1398552438982 | erot = 24.0809599689769 | epot = -230.511696027826 | etot = -180.290880814951 +183000 ekin = 26.1556145401761 | erot = 24.0766924985731 | epot = -229.818266971064 | etot = -179.585959932315 +184000 ekin = 27.3086871074633 | erot = 24.4288359228746 | epot = -228.839517782805 | etot = -177.101994752467 +185000 ekin = 27.4898787585441 | erot = 24.7938482452323 | epot = -227.666559851805 | etot = -175.382832848029 +186000 ekin = 27.3328782862148 | erot = 22.6658429472471 | epot = -226.350890551421 | etot = -176.352169317959 +187000 ekin = 26.7948174814632 | erot = 22.6470038181953 | epot = -225.081289232844 | etot = -175.639467933186 +188000 ekin = 27.8723845439341 | erot = 23.5234220005291 | epot = -223.908358510605 | etot = -172.512551966142 +189000 ekin = 28.1601880311353 | erot = 23.7261081823951 | epot = -222.800556775815 | etot = -170.914260562285 +190000 ekin = 28.0281791381836 | erot = 22.4495336007974 | epot = -221.746357664621 | etot = -171.26864492564 +191000 ekin = 28.3968994364094 | erot = 24.5513031073085 | epot = -220.887175628872 | etot = -167.938973085154 +192000 ekin = 27.7855852746761 | erot = 25.7678221031458 | epot = -220.147377425492 | etot = -166.59397004767 +193000 ekin = 27.0653969351198 | erot = 26.0797976416142 | epot = -219.448938305435 | etot = -166.303743728701 +194000 ekin = 26.591886956892 | erot = 27.2559987926336 | epot = -218.866818380032 | etot = -165.018932630506 +195000 ekin = 25.3875760139297 | erot = 30.4658402325932 | epot = -218.624921486327 | etot = -162.771505239804 +196000 ekin = 25.2698426080245 | erot = 29.5251795522301 | epot = -218.561614102179 | etot = -163.766591941925 +197000 ekin = 24.2903229144824 | erot = 31.8288244412473 | epot = -218.729796870422 | etot = -162.610649514693 +198000 ekin = 23.7276722827683 | erot = 32.0454149389688 | epot = -218.941804941586 | etot = -163.168717719849 +199000 ekin = 23.8463467560116 | erot = 31.965616978649 | epot = -219.185182684789 | etot = -163.373218950129 +200000 ekin = 23.3466100334222 | erot = 29.1399528434376 | epot = -219.23796368071 | etot = -166.75140080385 +201000 ekin = 22.7487917233094 | erot = 25.7244975420237 | epot = -219.090866114478 | etot = -170.617576849145 +202000 ekin = 22.1721332597989 | erot = 26.1511956277664 | epot = -218.778552074906 | etot = -170.455223187341 +203000 ekin = 21.7181344250325 | erot = 26.0871722320545 | epot = -218.390435495582 | etot = -170.585128838495 +204000 ekin = 21.0376564690026 | erot = 25.6226947809704 | epot = -218.05720217283 | etot = -171.396850922857 +205000 ekin = 20.7302702694838 | erot = 24.1599304176471 | epot = -217.801704730261 | etot = -172.91150404313 +206000 ekin = 21.3382716889647 | erot = 25.5578466968796 | epot = -217.705513220694 | etot = -170.80939483485 +207000 ekin = 21.929943769803 | erot = 24.3043622352602 | epot = -217.500606803152 | etot = -171.266300798088 +208000 ekin = 22.3703602648222 | erot = 23.8138985281345 | epot = -217.448247660947 | etot = -171.263988867991 +209000 ekin = 22.8322135815925 | erot = 24.3154754235774 | epot = -217.780621512497 | etot = -170.632932507327 +210000 ekin = 23.531458296701 | erot = 24.1781224892903 | epot = -218.426497805566 | etot = -170.716917019575 +211000 ekin = 24.3108042780204 | erot = 23.8117896585318 | epot = -219.237721464183 | etot = -171.115127527631 +212000 ekin = 25.5498843003363 | erot = 26.3148102829016 | epot = -220.148368449074 | etot = -168.283673865837 +213000 ekin = 26.7904826379273 | erot = 27.2908991135753 | epot = -221.046804647224 | etot = -166.965422895721 +214000 ekin = 27.9221149858574 | erot = 28.825031948947 | epot = -222.018023522183 | etot = -165.270876587378 +215000 ekin = 29.7060783522062 | erot = 26.6259095075768 | epot = -223.029189042779 | etot = -166.697201182996 +216000 ekin = 30.8166996672947 | erot = 27.4426017797676 | epot = -223.860903452266 | etot = -165.601602005203 +217000 ekin = 32.1062758748256 | erot = 28.480190382591 | epot = -224.420307416779 | etot = -163.833841159362 +218000 ekin = 34.0231354353329 | erot = 28.0396432492363 | epot = -224.762754873132 | etot = -162.699976188563 +219000 ekin = 35.0935147430151 | erot = 27.3420247123898 | epot = -224.844267242182 | etot = -162.408727786777 +220000 ekin = 36.6903483012276 | erot = 26.4046555014058 | epot = -224.674345925857 | etot = -161.579342123224 +221000 ekin = 37.0162358447748 | erot = 27.0644284813825 | epot = -224.294474180674 | etot = -160.213809854517 +222000 ekin = 37.2286352786866 | erot = 29.6452455867393 | epot = -223.646643282534 | etot = -156.772762417109 +223000 ekin = 37.1371706719775 | erot = 29.0338627066246 | epot = -223.02426705627 | etot = -156.853233677668 +224000 ekin = 37.7973687387399 | erot = 29.5349839686757 | epot = -222.452854546985 | etot = -155.120501839569 +225000 ekin = 37.8069973966967 | erot = 29.6422173132561 | epot = -221.948475640134 | etot = -154.499260930181 +226000 ekin = 37.3773991674874 | erot = 28.09605253081 | epot = -221.560990142565 | etot = -156.087538444267 +227000 ekin = 37.527755930331 | erot = 27.6808541221468 | epot = -221.483330512065 | etot = -156.274720459587 +228000 ekin = 38.4470067960778 | erot = 27.8146638288223 | epot = -221.276464510559 | etot = -155.014793885659 +229000 ekin = 39.1836147193506 | erot = 25.70095638706 | epot = -220.76463229751 | etot = -155.880061191099 +230000 ekin = 38.098964797451 | erot = 24.8377609072553 | epot = -219.990046626182 | etot = -157.053320921476 +231000 ekin = 36.1669798709402 | erot = 24.8108260069157 | epot = -219.186001203482 | etot = -158.208195325626 +232000 ekin = 36.2198119684192 | erot = 23.4065079338759 | epot = -218.360141683673 | etot = -158.733821781378 +233000 ekin = 34.9532458569289 | erot = 23.2139515607483 | epot = -217.384236817587 | etot = -159.21703939991 +234000 ekin = 33.7585177506638 | erot = 23.2139271576215 | epot = -216.590184561824 | etot = -159.617739653539 +235000 ekin = 32.5335134532386 | erot = 20.9776329357582 | epot = -215.733671699105 | etot = -162.222525310108 +236000 ekin = 31.2185234875872 | erot = 19.9753628972515 | epot = -214.975828378577 | etot = -163.781941993739 +237000 ekin = 30.4570685291383 | erot = 20.3543664256712 | epot = -214.499912868784 | etot = -163.688477913975 +238000 ekin = 30.2614586325617 | erot = 21.1886832898794 | epot = -214.361693708507 | etot = -162.911551786066 +239000 ekin = 30.4636237840023 | erot = 21.5186095678481 | epot = -214.441235319161 | etot = -162.459001967311 +240000 ekin = 30.1210218817714 | erot = 22.9784100820642 | epot = -214.858237469049 | etot = -161.758805505214 +241000 ekin = 30.3658666076425 | erot = 21.7261951348677 | epot = -215.434563747826 | etot = -163.342502005316 +242000 ekin = 31.3867694338899 | erot = 23.9153977300584 | epot = -216.072635834797 | etot = -160.770468670849 +243000 ekin = 31.1900708118743 | erot = 26.6273701728334 | epot = -216.694600313578 | etot = -158.877159328871 +244000 ekin = 31.1564882281032 | erot = 25.7058049551927 | epot = -217.265423330916 | etot = -160.40313014762 +245000 ekin = 32.4795705887834 | erot = 24.8995064535899 | epot = -217.720460688445 | etot = -160.341383646071 +246000 ekin = 32.872022647284 | erot = 22.333159106545 | epot = -218.061658138483 | etot = -162.856476384654 +247000 ekin = 33.4284260628809 | erot = 24.7591927551794 | epot = -218.263367004162 | etot = -160.075748186102 +248000 ekin = 32.4614988934282 | erot = 23.8539156460749 | epot = -218.302805394426 | etot = -161.987390854923 +249000 ekin = 32.1756176499451 | erot = 23.8767681339002 | epot = -218.304065910381 | etot = -162.251680126536 +250000 ekin = 32.2198888158387 | erot = 22.8375122406138 | epot = -218.144356419904 | etot = -163.086955363451 +251000 ekin = 32.3333741154669 | erot = 22.2973676925259 | epot = -217.820854022814 | etot = -163.190112214821 +252000 ekin = 32.6075392448557 | erot = 23.4769293692233 | epot = -217.429569515478 | etot = -161.345100901399 +253000 ekin = 32.4971688738337 | erot = 24.3030528043931 | epot = -216.984279947662 | etot = -160.184058269435 +254000 ekin = 31.8923138747249 | erot = 24.1415429248736 | epot = -216.529032269096 | etot = -160.495175469498 +255000 ekin = 31.4024206135883 | erot = 23.8129962675095 | epot = -216.108885088425 | etot = -160.893468207327 +256000 ekin = 31.4668964539727 | erot = 25.1555403914743 | epot = -215.777158729505 | etot = -159.154721884058 +257000 ekin = 30.1578271181182 | erot = 25.2224232604804 | epot = -215.398717214095 | etot = -160.018466835496 +258000 ekin = 30.052285311838 | erot = 25.7673281945382 | epot = -215.003795923615 | etot = -159.184182417239 +259000 ekin = 28.790005223663 | erot = 25.9071617879885 | epot = -214.672294871174 | etot = -159.975127859522 +260000 ekin = 28.824260164679 | erot = 25.3762394651934 | epot = -214.438705752551 | etot = -160.238206122679 +261000 ekin = 28.4516249893281 | erot = 24.3935835063456 | epot = -214.056107967132 | etot = -161.210899471458 +262000 ekin = 27.8087703289653 | erot = 22.2360995417882 | epot = -213.52238610892 | etot = -163.477516238166 +263000 ekin = 27.2988805169285 | erot = 22.3316425638774 | epot = -213.209725671803 | etot = -163.579202590997 +264000 ekin = 27.7705600653735 | erot = 23.2743633836993 | epot = -213.047162146333 | etot = -162.00223869726 +265000 ekin = 27.8709800491321 | erot = 23.5211350737156 | epot = -212.86511367636 | etot = -161.472998553512 +266000 ekin = 27.9918135619683 | erot = 23.7232253135648 | epot = -212.641590093523 | etot = -160.92655121799 +267000 ekin = 28.5234357395516 | erot = 24.0561346062967 | epot = -212.474716645669 | etot = -159.895146299821 +268000 ekin = 28.870687215238 | erot = 23.8306167734046 | epot = -212.508203135534 | etot = -159.806899146891 +269000 ekin = 29.2607991052743 | erot = 24.1133194421955 | epot = -212.537028623626 | etot = -159.162910076156 +270000 ekin = 28.5296269979822 | erot = 25.8732554655093 | epot = -212.31029476064 | etot = -157.907412297149 +271000 ekin = 28.9212541346642 | erot = 22.4473820635914 | epot = -212.324230216607 | etot = -160.955594018351 +272000 ekin = 29.6765055230995 | erot = 25.0261431612911 | epot = -212.625998104986 | etot = -157.923349420595 +273000 ekin = 29.7746844908601 | erot = 24.8432699221532 | epot = -212.915298586345 | etot = -158.297344173332 +274000 ekin = 29.9742743190805 | erot = 24.1999136810544 | epot = -213.041688653029 | etot = -158.867500652894 +275000 ekin = 29.5940338177725 | erot = 25.4819616152138 | epot = -213.067492330014 | etot = -157.991496897028 +276000 ekin = 30.2832320515794 | erot = 24.0723230457662 | epot = -213.253118366949 | etot = -158.897563269603 +277000 ekin = 30.4700966177081 | erot = 23.2212292830064 | epot = -213.621019589182 | etot = -159.929693688468 +278000 ekin = 30.67056507496 | erot = 24.4631770981652 | epot = -214.132222700305 | etot = -158.99848052718 +279000 ekin = 30.6357169264609 | erot = 19.8864866789268 | epot = -214.377025145056 | etot = -163.854821539669 +280000 ekin = 30.6259905609972 | erot = 18.665780487499 | epot = -214.4335387873 | etot = -165.141767738804 +281000 ekin = 30.5241190789795 | erot = 17.9408431561163 | epot = -214.446974019773 | etot = -165.982011784677 +282000 ekin = 30.2531856243418 | erot = 16.5789274482122 | epot = -214.432453220479 | etot = -167.600340147925 +283000 ekin = 29.4314819022737 | erot = 14.9978652258759 | epot = -214.684414044695 | etot = -170.255066916545 +284000 ekin = 30.4463102919895 | erot = 13.9713280303416 | epot = -215.084928089016 | etot = -170.667289766685 +285000 ekin = 31.0787017394374 | erot = 14.4465786715638 | epot = -215.631231905545 | etot = -170.105951494544 +286000 ekin = 31.1520316133396 | erot = 14.4930799914547 | epot = -216.300770408183 | etot = -170.655658803388 +287000 ekin = 32.351781766203 | erot = 16.6989745946407 | epot = -216.963878558876 | etot = -167.913122198032 +288000 ekin = 33.005541771032 | erot = 18.134215920469 | epot = -217.673454635531 | etot = -166.53369694403 +289000 ekin = 31.8618589209554 | erot = 18.4772719583004 | epot = -218.379723064086 | etot = -168.04059218483 +290000 ekin = 31.8344575426835 | erot = 19.7422352431296 | epot = -219.065973771903 | etot = -167.48928098609 +291000 ekin = 31.9518185930539 | erot = 20.621627266815 | epot = -219.570480405878 | etot = -166.997034546009 +292000 ekin = 32.6439243188648 | erot = 22.5302835108441 | epot = -219.892967757819 | etot = -164.71875992811 +293000 ekin = 31.4829450686937 | erot = 21.3316743728505 | epot = -219.958047969435 | etot = -167.143428527891 +294000 ekin = 31.6375180782201 | erot = 21.238624328018 | epot = -219.885582904306 | etot = -167.009440498068 +295000 ekin = 31.0253762184145 | erot = 22.4882784169501 | epot = -219.814823672917 | etot = -166.301169037553 +296000 ekin = 30.8124492018732 | erot = 21.713403837488 | epot = -219.710246306785 | etot = -167.184393267424 +297000 ekin = 30.6962957393053 | erot = 21.2387002912486 | epot = -219.446213938046 | etot = -167.511217907492 +298000 ekin = 30.2751045254072 | erot = 21.2588516620972 | epot = -219.069662492538 | etot = -167.535706305033 +299000 ekin = 30.2654549878554 | erot = 19.9050587659481 | epot = -218.83938043646 | etot = -168.668866682656 +300000 ekin = 30.0162960943798 | erot = 22.3467328364631 | epot = -218.595337871123 | etot = -166.232308940281 +301000 ekin = 29.6491535845194 | erot = 19.8418961043971 | epot = -218.642810229095 | etot = -169.151760540178 +302000 ekin = 29.8744151298851 | erot = 18.1734214421702 | epot = -218.872367696606 | etot = -170.824531124551 +303000 ekin = 30.5896376432356 | erot = 18.3628979719825 | epot = -219.385303830194 | etot = -170.432768214976 +304000 ekin = 30.8134874190764 | erot = 19.9151431938305 | epot = -220.085697355968 | etot = -169.357066743061 +305000 ekin = 31.2099214170774 | erot = 20.6624279502763 | epot = -220.87374787482 | etot = -169.001398507466 +306000 ekin = 31.5379241870259 | erot = 21.2324529548628 | epot = -221.686063335012 | etot = -168.915686193123 +307000 ekin = 32.2075616004244 | erot = 23.1042657052719 | epot = -222.42594670972 | etot = -167.114119404023 +308000 ekin = 32.5982898681942 | erot = 23.3642432119933 | epot = -222.922692953037 | etot = -166.96015987285 +309000 ekin = 32.4315134575481 | erot = 23.8633076366207 | epot = -223.184000926484 | etot = -166.889179832315 +310000 ekin = 32.1158150633277 | erot = 23.3576385972236 | epot = -223.437543256612 | etot = -167.964089596061 +311000 ekin = 33.0748530306084 | erot = 23.7247742792265 | epot = -223.800381213498 | etot = -167.000753903663 +312000 ekin = 34.0642489795215 | erot = 24.4005553104056 | epot = -224.015053783926 | etot = -165.550249493999 +313000 ekin = 33.3941820316022 | erot = 22.8657808322912 | epot = -224.224694496321 | etot = -167.964731632427 +314000 ekin = 32.8831430452506 | erot = 22.3521386618945 | epot = -224.328814014534 | etot = -169.093532307389 +315000 ekin = 32.6439304562237 | erot = 24.3395053721963 | epot = -224.403018580942 | etot = -167.419582752522 +316000 ekin = 32.5730201874399 | erot = 25.8715269487792 | epot = -224.429728916574 | etot = -165.985181780355 +317000 ekin = 31.691345936356 | erot = 27.6427411551856 | epot = -224.240735797652 | etot = -164.90664870611 +318000 ekin = 31.1651843502561 | erot = 26.792649242559 | epot = -223.979858021812 | etot = -166.022024428997 +319000 ekin = 31.7256674778549 | erot = 23.8408589889958 | epot = -223.590556061656 | etot = -168.024029594805 +320000 ekin = 31.7060827776545 | erot = 26.4684067579431 | epot = -223.249262306441 | etot = -165.074772770843 +321000 ekin = 31.6031237667453 | erot = 27.4509881705089 | epot = -223.147476089125 | etot = -164.093364151871 +322000 ekin = 30.3481482285902 | erot = 27.7216584811217 | epot = -222.937601855219 | etot = -164.867795145507 +323000 ekin = 29.3228062491828 | erot = 29.7362160481481 | epot = -222.700827695669 | etot = -163.641805398338 +324000 ekin = 30.0900580978278 | erot = 28.3009812560174 | epot = -222.702754485984 | etot = -164.311715132138 +325000 ekin = 28.9724465195176 | erot = 31.4194498954201 | epot = -222.678079364986 | etot = -162.286182950048 +326000 ekin = 29.6807119193739 | erot = 29.8368278955146 | epot = -222.408655317023 | etot = -162.891115502134 +327000 ekin = 30.1649693984999 | erot = 27.5646417986177 | epot = -222.067063198242 | etot = -164.337452001125 +328000 ekin = 30.3408094046572 | erot = 26.5580828070968 | epot = -221.711839024904 | etot = -164.81294681315 +329000 ekin = 29.8995896328213 | erot = 24.6642798907952 | epot = -221.317020601826 | etot = -166.753151078209 +330000 ekin = 29.1001168093683 | erot = 27.3082067727852 | epot = -221.023371065897 | etot = -164.615047483743 +331000 ekin = 29.3349918490581 | erot = 27.5476077161585 | epot = -220.672722242025 | etot = -163.790122676808 +332000 ekin = 29.5801979725688 | erot = 27.2721545786742 | epot = -220.153700211885 | etot = -163.301347660642 +333000 ekin = 28.8256885894683 | erot = 28.4593129139449 | epot = -219.338463478995 | etot = -162.053461975582 +334000 ekin = 29.6068579849397 | erot = 28.2610782505578 | epot = -218.379292922818 | etot = -160.511356687321 +335000 ekin = 29.1933888055502 | erot = 24.4887025724561 | epot = -217.4599543906 | etot = -163.777863012594 +336000 ekin = 30.3071264565402 | erot = 24.6669652156945 | epot = -216.60775546459 | etot = -161.633663792355 +337000 ekin = 30.1138123587914 | erot = 23.8810939282739 | epot = -215.898081222498 | etot = -161.903174935432 +338000 ekin = 30.3467366262656 | erot = 22.5089541109543 | epot = -215.413223769271 | etot = -162.557533032051 +339000 ekin = 29.2241742025094 | erot = 22.9493211875938 | epot = -215.161328851956 | etot = -162.987833461853 +340000 ekin = 30.5171940243424 | erot = 22.1230395830795 | epot = -215.211023569382 | etot = -162.57078996196 +341000 ekin = 30.2990451747942 | erot = 22.0969746780876 | epot = -215.550935218903 | etot = -163.154915366021 +342000 ekin = 30.4576471953255 | erot = 22.8638016940834 | epot = -216.001360002558 | etot = -162.679911113149 +343000 ekin = 30.5621281016439 | erot = 24.4583122950448 | epot = -215.621289056559 | etot = -160.60084865987 +344000 ekin = 32.4519608541283 | erot = 28.5755206655114 | epot = -217.653133425583 | etot = -156.625651905943 +345000 ekin = 31.64186545717 | erot = 32.3842692970166 | epot = -218.708632568144 | etot = -154.682497813957 +346000 ekin = 31.9511111644616 | erot = 30.5483257685665 | epot = -219.014511159579 | etot = -156.515074226551 +347000 ekin = 30.7638178773701 | erot = 27.010357983763 | epot = -218.824845563665 | etot = -161.050669702532 +348000 ekin = 29.6838704731132 | erot = 24.9056867476275 | epot = -218.325871696026 | etot = -163.736314475285 +349000 ekin = 28.9550895574073 | erot = 28.1956349832957 | epot = -217.605556361012 | etot = -160.454831820309 +350000 ekin = 27.8908728899355 | erot = 27.4303776928326 | epot = -216.700972313945 | etot = -161.379721731177 +351000 ekin = 27.2743250159904 | erot = 29.1647807029794 | epot = -215.665223366206 | etot = -159.226117647236 +352000 ekin = 26.9616211386809 | erot = 30.6797251227193 | epot = -214.694539908538 | etot = -157.053193647138 +353000 ekin = 27.348832713772 | erot = 29.6015507795374 | epot = -213.896099461977 | etot = -156.945715968668 +354000 ekin = 26.1507956829831 | erot = 30.7563048879842 | epot = -213.372078199846 | etot = -156.464977628878 +355000 ekin = 25.6190603614018 | erot = 32.5689348009866 | epot = -213.269655859313 | etot = -155.081660696925 +356000 ekin = 25.3669997880113 | erot = 31.0472983763093 | epot = -213.450675449262 | etot = -157.036377284941 +357000 ekin = 25.312758671354 | erot = 31.8479342344932 | epot = -213.695546912804 | etot = -156.534854006956 +358000 ekin = 26.0187679198773 | erot = 31.9758685586405 | epot = -214.009662837489 | etot = -156.015026358971 +359000 ekin = 26.5607225985322 | erot = 29.9396653432688 | epot = -214.192283973959 | etot = -157.691896032158 +360000 ekin = 26.5902994062844 | erot = 25.9943052658055 | epot = -214.124414590833 | etot = -161.539809918743 +361000 ekin = 26.4813018415084 | erot = 24.2616769392684 | epot = -213.85398393885 | etot = -163.111005158073 +362000 ekin = 26.5033314195901 | erot = 26.0990581372781 | epot = -213.545462747037 | etot = -160.943073190169 +363000 ekin = 27.1571133077625 | erot = 25.5067564699878 | epot = -213.334127657296 | etot = -160.670257879545 +364000 ekin = 27.887930595824 | erot = 23.9887993938849 | epot = -212.852508852937 | etot = -160.975778863229 +365000 ekin = 27.967758403039 | erot = 20.854424772872 | epot = -212.290084332197 | etot = -163.467901156286 +366000 ekin = 27.0060927016748 | erot = 20.9170666829011 | epot = -211.843808452849 | etot = -163.920649068273 +367000 ekin = 26.6039768958553 | erot = 23.5699590216425 | epot = -211.557557482102 | etot = -161.383621564604 +368000 ekin = 26.1143377810244 | erot = 24.5362401721805 | epot = -211.384448343648 | etot = -160.733870390443 +369000 ekin = 25.8118104643539 | erot = 22.5391701033533 | epot = -211.406298065096 | etot = -163.055317497389 +370000 ekin = 25.8673504840375 | erot = 22.7731029418705 | epot = -211.64775421813 | etot = -163.007300792222 +371000 ekin = 26.4562588492746 | erot = 23.9905423895665 | epot = -211.815727194594 | etot = -161.368925955753 +372000 ekin = 26.3200791949476 | erot = 22.7189248210943 | epot = -212.040306718402 | etot = -163.00130270236 +373000 ekin = 25.3755530875695 | erot = 25.0380776190232 | epot = -212.072031912698 | etot = -161.658401206106 +374000 ekin = 24.1185712423776 | erot = 25.2038789684849 | epot = -211.935098223519 | etot = -162.612648012656 +375000 ekin = 24.0684595712565 | erot = 23.8499797175989 | epot = -211.793395733322 | etot = -163.874956444466 +376000 ekin = 22.5016871580896 | erot = 25.6118197832101 | epot = -211.409769064352 | etot = -163.296262123053 +377000 ekin = 22.0986939181275 | erot = 24.7100299168742 | epot = -211.045176539028 | etot = -164.236452704026 +378000 ekin = 21.1684841682011 | erot = 25.5492888669468 | epot = -210.660306734319 | etot = -163.942533699171 +379000 ekin = 20.010673971417 | erot = 29.7040277439788 | epot = -210.244603948909 | etot = -160.529902233513 +380000 ekin = 18.6364568547605 | erot = 33.3248766383446 | epot = -210.07312332186 | etot = -158.111789828755 +381000 ekin = 19.1123943604215 | erot = 29.9128186030511 | epot = -210.121981236354 | etot = -161.096768272881 +382000 ekin = 18.488667416097 | erot = 30.6195763742908 | epot = -210.287398668517 | etot = -161.179154878129 +383000 ekin = 17.9867949709769 | erot = 30.4649216268247 | epot = -210.644012249165 | etot = -162.192295651363 +384000 ekin = 18.086653701317 | erot = 30.1682137046886 | epot = -211.454411912153 | etot = -163.199544506147 +385000 ekin = 17.9753010304936 | erot = 30.6444125095994 | epot = -212.324100690826 | etot = -163.704387150733 +386000 ekin = 17.7413668486357 | erot = 30.1012874369922 | epot = -213.259558577419 | etot = -165.416904291791 +387000 ekin = 18.2186784291797 | erot = 28.3029350222839 | epot = -214.13010996286 | etot = -167.608496511396 +388000 ekin = 19.292870919104 | erot = 29.2720917147751 | epot = -214.909679402132 | etot = -166.344716768253 +389000 ekin = 20.4945794932603 | erot = 28.0408016793114 | epot = -215.715111099094 | etot = -167.179729926522 +390000 ekin = 21.4293155611672 | erot = 27.6051655638294 | epot = -216.558290196654 | etot = -167.523809071658 +391000 ekin = 22.3503257992232 | erot = 27.4540127593509 | epot = -217.20378427697 | etot = -167.399445718396 +392000 ekin = 23.5932179843426 | erot = 27.1057144401021 | epot = -217.566275239839 | etot = -166.867342815394 +393000 ekin = 23.7557009876267 | erot = 26.6637680566362 | epot = -217.563756363461 | etot = -167.144287319198 +394000 ekin = 24.4865989987554 | erot = 23.220719991203 | epot = -217.316082883998 | etot = -169.608763894039 +395000 ekin = 24.7595946480364 | erot = 21.8918507069135 | epot = -216.949712698095 | etot = -170.298267343146 +396000 ekin = 24.982464352614 | erot = 22.3354930515494 | epot = -216.416874060901 | etot = -169.098916656738 +397000 ekin = 25.3000376061139 | erot = 18.3060350402966 | epot = -216.050469640324 | etot = -172.444396993914 +398000 ekin = 25.2861319964392 | erot = 20.4058007069709 | epot = -215.762453015488 | etot = -170.070520312078 +399000 ekin = 25.6910756014433 | erot = 17.2458372762693 | epot = -215.449363397805 | etot = -172.512450520093 +400000 ekin = 26.4568923302747 | erot = 20.1388849072962 | epot = -215.187132762528 | etot = -168.591355524957 +401000 ekin = 26.473671301154 | erot = 21.2374664754577 | epot = -215.079189181665 | etot = -167.368051405054 +402000 ekin = 26.9661026532044 | erot = 22.1166726988484 | epot = -215.024717195915 | etot = -165.941941843862 +403000 ekin = 27.3226322136654 | erot = 22.8394489464986 | epot = -214.937632585437 | etot = -164.775551425273 +404000 ekin = 27.8935295461376 | erot = 22.8817369521021 | epot = -214.928408259317 | etot = -164.153141761077 +405000 ekin = 27.9407970657418 | erot = 23.0166667876302 | epot = -215.070859098588 | etot = -164.113395245216 +406000 ekin = 27.8467131583262 | erot = 24.0920158980814 | epot = -215.21564472779 | etot = -163.276915671383 +407000 ekin = 28.1735323456276 | erot = 24.4127070079513 | epot = -215.337654426137 | etot = -162.751415072558 +408000 ekin = 28.0581746931196 | erot = 25.4097057702624 | epot = -215.286666631528 | etot = -161.818786168146 +409000 ekin = 28.4575477087421 | erot = 27.0137932992507 | epot = -215.176589089366 | etot = -159.705248081373 +410000 ekin = 29.085031171955 | erot = 22.9273639101281 | epot = -215.097105269705 | etot = -163.084710187621 +411000 ekin = 28.9671748142217 | erot = 21.8822014832413 | epot = -214.921613402608 | etot = -164.072237105145 +412000 ekin = 29.4064096216751 | erot = 22.5408195016054 | epot = -214.627366977766 | etot = -162.680137854486 +413000 ekin = 29.1673383998257 | erot = 22.321938064771 | epot = -214.45055434655 | etot = -162.961277881953 +414000 ekin = 29.0111563106279 | erot = 18.7948327919326 | epot = -214.508701808542 | etot = -166.702712705981 +415000 ekin = 29.2163525836019 | erot = 18.3535912788607 | epot = -214.674303958464 | etot = -167.104360096002 +416000 ekin = 29.3094098198563 | erot = 17.6709040312385 | epot = -214.87605897502 | etot = -167.895745123926 +417000 ekin = 29.3855401131447 | erot = 16.4805818891855 | epot = -215.210819648773 | etot = -169.344697646443 +418000 ekin = 30.2763385538192 | erot = 20.6340456010144 | epot = -215.816567102338 | etot = -164.906182947505 +419000 ekin = 31.2702871079484 | erot = 21.0558998076069 | epot = -216.353762857211 | etot = -164.027575941656 +420000 ekin = 31.1928990244873 | erot = 23.8599837907919 | epot = -216.890403955335 | etot = -161.837521140056 +421000 ekin = 31.5456444237668 | erot = 23.2548532394917 | epot = -217.344973044312 | etot = -162.544475381054 +422000 ekin = 31.595330248126 | erot = 24.1129799902568 | epot = -217.646733756815 | etot = -161.938423518432 +423000 ekin = 30.3263575817443 | erot = 24.7757808957598 | epot = -217.691567202219 | etot = -162.589428724715 +424000 ekin = 29.6227184353682 | erot = 26.8551354763864 | epot = -217.49353393768 | etot = -161.015680025925 +425000 ekin = 29.5897090928897 | erot = 26.5787069615055 | epot = -217.189735948055 | etot = -161.02131989366 +426000 ekin = 28.3811287852246 | erot = 26.0477945184346 | epot = -216.709754303037 | etot = -162.280830999377 +427000 ekin = 27.7967079006065 | erot = 25.8148017215667 | epot = -215.916318594378 | etot = -162.304808972205 +428000 ekin = 27.0564125148368 | erot = 24.2254396851756 | epot = -214.786030457606 | etot = -163.504178257594 +429000 ekin = 26.4009850387513 | erot = 25.2739282576038 | epot = -213.377238447454 | etot = -161.702325151099 +430000 ekin = 25.8966083026098 | erot = 25.0007234317203 | epot = -211.870124789713 | etot = -160.972793055383 +431000 ekin = 24.7984133581247 | erot = 23.6811925425768 | epot = -210.204391421479 | etot = -161.724785520777 +432000 ekin = 24.5987744680211 | erot = 21.4763884246366 | epot = -208.534970052743 | etot = -162.459807160085 +433000 ekin = 22.9801023558261 | erot = 20.5753920602906 | epot = -207.012668945877 | etot = -163.457174529761 +434000 ekin = 21.7283926559211 | erot = 20.7827792983396 | epot = -205.743779917972 | etot = -163.232607963712 +435000 ekin = 20.6245427682379 | erot = 23.3682934466507 | epot = -204.585339785363 | etot = -160.592503570474 +436000 ekin = 19.7010843166892 | erot = 22.7947216751232 | epot = -203.673192464633 | etot = -161.17738647282 +437000 ekin = 18.8171368139259 | erot = 25.8230091867142 | epot = -202.902988849489 | etot = -158.262842848849 +438000 ekin = 18.5857719223376 | erot = 23.8018783969198 | epot = -202.347858231407 | etot = -159.96020791215 +439000 ekin = 18.4671140963778 | erot = 20.8474712254561 | epot = -202.040176117765 | etot = -162.725590795931 +440000 ekin = 18.7081908968736 | erot = 21.8456146936514 | epot = -202.119006954422 | etot = -161.565201363897 +441000 ekin = 19.1502196807364 | erot = 22.8429897393171 | epot = -202.649140947654 | etot = -160.655931527601 +442000 ekin = 19.6976623491702 | erot = 23.833532038064 | epot = -203.432766723882 | etot = -159.901572336648 +443000 ekin = 20.2692385782964 | erot = 23.174529180215 | epot = -204.244337936897 | etot = -160.800570178386 +444000 ekin = 19.6594548157619 | erot = 25.8570487147508 | epot = -204.964941783042 | etot = -159.448438252529 +445000 ekin = 20.0159531993039 | erot = 25.4583870830884 | epot = -205.887229192997 | etot = -160.412888910605 +446000 ekin = 20.9430057952113 | erot = 27.6789597381082 | epot = -206.884522007063 | etot = -158.262556473743 +447000 ekin = 21.5434157008284 | erot = 26.3367064953282 | epot = -207.875777090658 | etot = -159.995654894502 +448000 ekin = 21.3493130668634 | erot = 28.7124847307391 | epot = -208.826609271652 | etot = -158.76481147405 +449000 ekin = 21.4147217526733 | erot = 30.2712153847118 | epot = -209.889081936843 | etot = -158.203144799458 +450000 ekin = 22.9537180151663 | erot = 30.7913406967762 | epot = -211.045040894093 | etot = -157.29998218215 +451000 ekin = 24.0701784584903 | erot = 33.2662973441661 | epot = -212.037901576699 | etot = -154.701425774043 +452000 ekin = 24.9326594408497 | erot = 33.1807983552873 | epot = -213.020928110261 | etot = -154.907470314124 +453000 ekin = 25.9026870743818 | erot = 29.9694393741095 | epot = -213.918112791264 | etot = -158.045986342772 +454000 ekin = 25.6267674636379 | erot = 30.3094040078412 | epot = -214.751677160517 | etot = -158.815505689038 +455000 ekin = 25.8835420243565 | erot = 31.0348607020646 | epot = -215.515256607227 | etot = -158.596853880806 +456000 ekin = 26.5079598183216 | erot = 31.1273555306477 | epot = -216.246152804127 | etot = -158.610837455158 +457000 ekin = 27.4443036582482 | erot = 29.8343750435819 | epot = -216.811984874468 | etot = -159.533306172638 +458000 ekin = 26.9310118911977 | erot = 27.7201727649044 | epot = -216.756924658081 | etot = -162.105740001979 +459000 ekin = 27.9109641832173 | erot = 25.6787961230286 | epot = -217.297816399931 | etot = -163.708056093685 +460000 ekin = 27.9601360034299 | erot = 25.3252752047677 | epot = -217.967018926065 | etot = -164.681607717868 +461000 ekin = 27.0745859502303 | erot = 25.5847145566425 | epot = -217.810130302685 | etot = -165.150829795813 +462000 ekin = 26.7487951031419 | erot = 24.980711595531 | epot = -217.697766754625 | etot = -165.968260055952 +463000 ekin = 26.0732441338559 | erot = 28.153686894781 | epot = -217.358666684053 | etot = -163.131735655416 +464000 ekin = 26.0396949919171 | erot = 25.8416381117693 | epot = -216.944940451188 | etot = -165.063607347501 +465000 ekin = 25.3226575272321 | erot = 24.0325554854213 | epot = -216.354701601293 | etot = -166.99948858864 +466000 ekin = 24.1231672777327 | erot = 24.4307976004896 | epot = -215.565164328178 | etot = -167.011199449956 +467000 ekin = 23.8540709231575 | erot = 22.124846509072 | epot = -214.920239098285 | etot = -168.941321666055 +468000 ekin = 22.565597367876 | erot = 22.7691054272285 | epot = -214.530469865182 | etot = -169.195767070077 +469000 ekin = 22.2713028791399 | erot = 22.2113409900692 | epot = -214.270807992981 | etot = -169.788164123772 +470000 ekin = 22.4851427578562 | erot = 21.4377178321587 | epot = -214.468076008404 | etot = -170.545215418389 +471000 ekin = 22.1823272554268 | erot = 20.278257170788 | epot = -214.941978893437 | etot = -172.481394467223 +472000 ekin = 21.8731320005381 | erot = 19.0138763043457 | epot = -215.549112362977 | etot = -174.662104058093 +473000 ekin = 20.8777093211568 | erot = 22.4202421701947 | epot = -216.333540945248 | etot = -173.035589453897 +474000 ekin = 21.4845461241046 | erot = 21.5552254985163 | epot = -217.149747427618 | etot = -174.109975804997 +475000 ekin = 21.8424250616637 | erot = 22.343637585153 | epot = -218.003692733599 | etot = -173.817630086783 +476000 ekin = 23.3926359095999 | erot = 23.4769825817391 | epot = -218.918478361235 | etot = -172.048859869896 +477000 ekin = 23.53084242551 | erot = 22.2301883973586 | epot = -219.644035844548 | etot = -173.88300502168 +478000 ekin = 23.6068262804286 | erot = 20.4526014426457 | epot = -220.193888919509 | etot = -176.134461196435 +479000 ekin = 23.4875352763514 | erot = 19.3184155065279 | epot = -220.738674570528 | etot = -177.932723787649 +480000 ekin = 23.0717855202954 | erot = 21.8892004951702 | epot = -221.304242068401 | etot = -176.343256052935 +481000 ekin = 22.3550858352525 | erot = 23.0423486541001 | epot = -221.663877016894 | etot = -176.266442527541 +482000 ekin = 21.9864848364329 | erot = 22.7363916127196 | epot = -221.683762589876 | etot = -176.960886140723 +483000 ekin = 22.6106924731206 | erot = 24.0428223649866 | epot = -221.59708966704 | etot = -174.943574828933 +484000 ekin = 22.5076589696515 | erot = 23.4557074572132 | epot = -221.540386505083 | etot = -175.577020078218 +485000 ekin = 22.6452014843636 | erot = 21.762451203069 | epot = -221.380979387409 | etot = -176.973326699976 +486000 ekin = 22.8884924315959 | erot = 22.3107890975159 | epot = -221.108997132445 | etot = -175.909715603333 +487000 ekin = 22.9971918001234 | erot = 24.3833170218936 | epot = -220.71103827305 | etot = -173.330529451033 +488000 ekin = 22.1533984482818 | erot = 25.7281535841679 | epot = -220.122813937115 | etot = -172.241261904665 +489000 ekin = 22.4515755615887 | erot = 25.0522662107032 | epot = -219.719249535127 | etot = -172.215407762835 +490000 ekin = 22.9547894223432 | erot = 24.517779033553 | epot = -219.418606998125 | etot = -171.946038542229 +491000 ekin = 23.5816418799849 | erot = 22.753839355928 | epot = -218.924118670106 | etot = -172.588637434193 +492000 ekin = 23.8823445747864 | erot = 21.2184779917221 | epot = -218.227735715369 | etot = -173.126913148861 +493000 ekin = 24.3448959898337 | erot = 21.8115598709523 | epot = -217.334509642487 | etot = -171.178053781701 +494000 ekin = 24.4320819054026 | erot = 22.5752180720098 | epot = -216.473641638612 | etot = -169.466341661199 +495000 ekin = 24.3755841384379 | erot = 23.9444067518822 | epot = -215.609878516645 | etot = -167.289887626325 +496000 ekin = 24.8598166549303 | erot = 21.4239924353219 | epot = -214.945231394708 | etot = -168.661422304456 +497000 ekin = 25.2448003736739 | erot = 20.8176798090042 | epot = -214.387561750013 | etot = -168.325081567335 +498000 ekin = 26.5693421635397 | erot = 20.5035803503483 | epot = -214.015978269251 | etot = -166.943055755363 +499000 ekin = 26.7852769961491 | erot = 19.5435940700116 | epot = -213.683959917476 | etot = -167.355088851315 +500000 ekin = 27.535057693355 | erot = 18.705068833847 | epot = -213.607739162636 | etot = -167.367612635434 +501000 ekin = 28.3213060130359 | erot = 17.8116944886089 | epot = -213.67740185523 | etot = -167.544401353585 +502000 ekin = 28.7521713272079 | erot = 18.0095076993248 | epot = -213.852896101639 | etot = -167.091217075106 +503000 ekin = 29.5029581283875 | erot = 18.909099125371 | epot = -214.062334972754 | etot = -165.650277718996 +504000 ekin = 30.3217459607846 | erot = 18.7844890901023 | epot = -214.319342764931 | etot = -165.213107714044 +505000 ekin = 30.1578277397036 | erot = 19.4319341441026 | epot = -214.415908521801 | etot = -164.826146637995 +506000 ekin = 29.209747070706 | erot = 19.026940448028 | epot = -214.633852668846 | etot = -166.397165150112 +507000 ekin = 29.642495894677 | erot = 19.5492883197655 | epot = -214.855190806251 | etot = -165.663406591808 +508000 ekin = 28.5340625040779 | erot = 21.9407235369196 | epot = -215.063369427087 | etot = -164.588583386089 +509000 ekin = 27.8112749390816 | erot = 22.7669227870046 | epot = -215.189489573915 | etot = -164.611291847828 +510000 ekin = 27.8718580299492 | erot = 22.1925267160587 | epot = -215.43076040814 | etot = -165.366375662132 +511000 ekin = 27.5420550600504 | erot = 21.1930166573984 | epot = -215.661435095053 | etot = -166.926363377604 +512000 ekin = 28.0922073127214 | erot = 21.705529509828 | epot = -215.786982318953 | etot = -165.989245496404 +513000 ekin = 28.4464077185633 | erot = 21.5872391817044 | epot = -216.013997388439 | etot = -165.980350488171 +514000 ekin = 28.6738400915053 | erot = 22.761394528105 | epot = -216.375218054325 | etot = -164.939983434714 +515000 ekin = 28.4988335118868 | erot = 21.0723384938813 | epot = -216.772216081264 | etot = -167.201044075496 +516000 ekin = 28.2431215529153 | erot = 22.5108174537502 | epot = -217.625419460918 | etot = -166.871480454252 +517000 ekin = 28.347655310566 | erot = 21.6185847645587 | epot = -218.584116365942 | etot = -168.617876290817 +518000 ekin = 28.7355143896094 | erot = 22.2912135675691 | epot = -219.537764202997 | etot = -168.511036245819 +519000 ekin = 28.0405456500047 | erot = 25.2172553666922 | epot = -220.297953309532 | etot = -167.040152292836 +520000 ekin = 26.9306517754668 | erot = 27.0838156807788 | epot = -220.731765046824 | etot = -166.717297590578 +521000 ekin = 26.1543611134017 | erot = 30.9762120900742 | epot = -221.023845549438 | etot = -163.893272345962 +522000 ekin = 25.2846258443128 | erot = 30.3488474956666 | epot = -221.113718831057 | etot = -165.480245491078 +523000 ekin = 25.3420381973596 | erot = 27.1843281367116 | epot = -221.140536198052 | etot = -168.614169863981 +524000 ekin = 25.7141573378958 | erot = 29.455779249349 | epot = -221.057372075661 | etot = -165.887435488417 +525000 ekin = 25.4838363010697 | erot = 26.3934330170679 | epot = -220.912701137522 | etot = -169.035431819385 +526000 ekin = 26.0079410350116 | erot = 30.2000198054899 | epot = -220.869509193105 | etot = -164.661548352604 +527000 ekin = 26.1588103027025 | erot = 29.7041166536357 | epot = -220.802295317341 | etot = -164.939368361003 +528000 ekin = 26.7938806212106 | erot = 29.1988530061502 | epot = -220.603226285027 | etot = -164.610492657666 +529000 ekin = 26.8945337264061 | erot = 30.8684009418751 | epot = -220.501633795914 | etot = -162.738699127633 +530000 ekin = 26.9078317338313 | erot = 29.6059799090131 | epot = -220.558751011573 | etot = -164.044939368729 +531000 ekin = 27.7935485005803 | erot = 29.2278507025209 | epot = -220.747606613035 | etot = -163.726207409933 +532000 ekin = 27.887349588649 | erot = 27.9662412084584 | epot = -221.046254717572 | etot = -165.192663920465 +533000 ekin = 28.6036302553006 | erot = 30.4080436081815 | epot = -221.390581182077 | etot = -162.378907318595 +534000 ekin = 29.1450459094427 | erot = 29.8984953927896 | epot = -221.618689857672 | etot = -162.57514855544 +535000 ekin = 29.469911033471 | erot = 29.755268847455 | epot = -221.750636117443 | etot = -162.525456236517 +536000 ekin = 29.50494662019 | erot = 30.5743840829575 | epot = -221.629307929619 | etot = -161.549977226472 +537000 ekin = 28.425893453274 | erot = 32.2633658998326 | epot = -221.149883136949 | etot = -160.460623783842 +538000 ekin = 28.0184749761055 | erot = 30.9372043254436 | epot = -220.230421084041 | etot = -161.274741782492 +539000 ekin = 26.9914955024263 | erot = 31.1470532462602 | epot = -218.907897489909 | etot = -160.769348741223 +540000 ekin = 25.8342672805741 | erot = 30.4659839502893 | epot = -217.4023318616 | etot = -161.102080630737 +541000 ekin = 25.026783494083 | erot = 28.6292948272569 | epot = -215.859642568803 | etot = -162.203564247463 +542000 ekin = 24.2196496447266 | erot = 27.1673316851706 | epot = -214.460130991487 | etot = -163.073149661589 +543000 ekin = 23.6870158078332 | erot = 27.3438759386704 | epot = -213.038313075576 | etot = -162.007421329072 +544000 ekin = 23.0676757322196 | erot = 26.7417435047259 | epot = -211.706572811687 | etot = -161.897153574741 +545000 ekin = 21.8293570586022 | erot = 25.2088678150874 | epot = -210.577232175622 | etot = -163.539007301932 +546000 ekin = 21.5224546734963 | erot = 25.7347520792893 | epot = -209.72960555737 | etot = -162.472398804585 +547000 ekin = 20.9968182936697 | erot = 25.5632514150022 | epot = -209.191378920644 | etot = -162.631309211972 +548000 ekin = 19.8988817654073 | erot = 23.2679071410407 | epot = -208.743073804017 | etot = -165.576284897569 +549000 ekin = 19.9727838598321 | erot = 22.3903038756502 | epot = -208.700752574222 | etot = -166.33766483874 +550000 ekin = 19.5901365826176 | erot = 23.3554322669728 | epot = -209.057328163197 | etot = -166.111759313607 +551000 ekin = 19.3625273691881 | erot = 22.3770654995204 | epot = -209.363208919373 | etot = -167.623616050665 +552000 ekin = 19.5151849616975 | erot = 21.2706999045886 | epot = -209.797169625893 | etot = -169.011284759607 +553000 ekin = 19.2265779452039 | erot = 20.4826132865114 | epot = -209.999313263519 | etot = -170.290122031804 +554000 ekin = 19.5496295764989 | erot = 20.8693447741625 | epot = -209.779481348856 | etot = -169.360506998194 +555000 ekin = 19.1735854190619 | erot = 19.9647334065035 | epot = -209.314112705489 | etot = -170.175793879924 +556000 ekin = 18.5478675513136 | erot = 24.137842092091 | epot = -208.401647045382 | etot = -165.715937401977 +557000 ekin = 17.4742761697172 | erot = 24.0319972301999 | epot = -207.527543381088 | etot = -166.021269981171 +558000 ekin = 17.0450293728529 | erot = 25.0431971863445 | epot = -206.756554568577 | etot = -164.66832800938 +559000 ekin = 16.5375595856902 | erot = 23.7766127103862 | epot = -205.999592721795 | etot = -165.685420425718 +560000 ekin = 16.3675553275375 | erot = 22.7274451429466 | epot = -205.532696411942 | etot = -166.437695941458 +561000 ekin = 16.4002686388511 | erot = 23.454222688713 | epot = -205.33653129407 | etot = -165.482039966506 +562000 ekin = 16.8601910320653 | erot = 24.6920222465119 | epot = -205.561599056927 | etot = -164.00938577835 +563000 ekin = 17.4904033581056 | erot = 27.3327302539918 | epot = -206.371449865494 | etot = -161.548316253397 +564000 ekin = 18.2959040777444 | erot = 25.8631538436394 | epot = -207.295829537485 | etot = -163.136771616101 +565000 ekin = 19.1876481491769 | erot = 26.3288155361578 | epot = -208.252583626631 | etot = -162.736119941296 +566000 ekin = 19.3470565924911 | erot = 25.8088677343261 | epot = -209.135375001814 | etot = -163.979450674997 +567000 ekin = 19.3284332398276 | erot = 26.1324360478945 | epot = -210.001092533551 | etot = -164.540223245829 +568000 ekin = 20.2145930912203 | erot = 27.7960775164549 | epot = -210.739375059829 | etot = -162.728704452154 +569000 ekin = 20.7786788494836 | erot = 29.1835546820981 | epot = -211.690043333607 | etot = -161.727809802026 +570000 ekin = 20.4712421095841 | erot = 30.0658782238937 | epot = -212.489990080473 | etot = -161.952869746995 +571000 ekin = 20.1740626295591 | erot = 34.2763104149801 | epot = -212.99657775615 | etot = -158.54620471161 +572000 ekin = 20.2865908439986 | erot = 32.9711037269835 | epot = -213.258049696028 | etot = -160.000355125046 +573000 ekin = 20.2785763047898 | erot = 32.164420996442 | epot = -213.224973233119 | etot = -160.781975931887 +574000 ekin = 20.73420675937 | erot = 33.4121841231608 | epot = -212.911121076823 | etot = -158.764730194292 +575000 ekin = 20.2170533951852 | erot = 31.3247437485476 | epot = -212.546252872734 | etot = -161.004455729001 +576000 ekin = 19.4298111281265 | erot = 32.3261160719177 | epot = -212.142648109265 | etot = -160.386720909221 +577000 ekin = 19.2647608601736 | erot = 34.7383488770083 | epot = -211.774480661784 | etot = -157.771370924603 +578000 ekin = 18.8591531744448 | erot = 34.9578310327361 | epot = -211.41608019627 | etot = -157.599095989089 +579000 ekin = 19.1764535805344 | erot = 34.5315583779688 | epot = -210.953075025527 | etot = -157.245063067024 +580000 ekin = 19.2853428286521 | erot = 34.6365289435264 | epot = -210.25522157758 | etot = -156.333349805402 +581000 ekin = 18.7906308240455 | erot = 33.6526265209018 | epot = -209.637569234705 | etot = -157.194311889758 +582000 ekin = 19.084905315022 | erot = 30.2130120641441 | epot = -209.11867694325 | etot = -159.820759564084 +583000 ekin = 19.7173995337446 | erot = 30.366640119437 | epot = -208.664312052077 | etot = -158.580272398895 +584000 ekin = 20.3909791819401 | erot = 28.9778999219973 | epot = -208.252182490968 | etot = -158.883303387031 +585000 ekin = 20.9470408507438 | erot = 28.5667963345671 | epot = -208.028127454439 | etot = -158.514290269128 +586000 ekin = 21.8171004518006 | erot = 27.8466229838588 | epot = -208.095369306471 | etot = -158.431645870812 +587000 ekin = 23.1615832403556 | erot = 24.9646595929125 | epot = -208.369983933223 | etot = -160.243741099955 +588000 ekin = 23.8959195121688 | erot = 25.24887078156 | epot = -209.101399059693 | etot = -159.956608765964 +589000 ekin = 24.7834285754863 | erot = 26.0497724346551 | epot = -209.871831515904 | etot = -159.038630505763 +590000 ekin = 25.3936432927543 | erot = 23.6572511459096 | epot = -210.480131773127 | etot = -161.429237334463 +591000 ekin = 25.9278610257486 | erot = 23.0115174388733 | epot = -210.978711850373 | etot = -162.039333385751 +592000 ekin = 27.1309273397085 | erot = 23.1610725306481 | epot = -211.238339753623 | etot = -160.946339883266 +593000 ekin = 26.4574056599296 | erot = 23.5297100340712 | epot = -211.398991430669 | etot = -161.411875736668 +594000 ekin = 26.2135133417378 | erot = 24.3682480979618 | epot = -211.629783890836 | etot = -161.048022451137 +595000 ekin = 26.7143131575838 | erot = 25.9581831810466 | epot = -211.492775841309 | etot = -158.820279502679 +596000 ekin = 25.9981237047512 | erot = 24.5874940201996 | epot = -210.994983795865 | etot = -160.409366070915 +597000 ekin = 25.3691803838513 | erot = 25.6177769896042 | epot = -210.235015094311 | etot = -159.248057720855 +598000 ekin = 23.6665857713897 | erot = 26.7002735359816 | epot = -209.31162840973 | etot = -158.944769102359 +599000 ekin = 22.4410822725131 | erot = 24.4123509303077 | epot = -208.296342188806 | etot = -161.442908985985 +600000 ekin = 22.1604509520165 | erot = 23.7403591164762 | epot = -207.435376754137 | etot = -161.534566685645 +601000 ekin = 22.1910498539915 | erot = 25.7876707770135 | epot = -206.80770864539 | etot = -158.828988014385 +602000 ekin = 21.3191775900909 | erot = 24.1816411383452 | epot = -206.419514787599 | etot = -160.918696059162 +603000 ekin = 21.1724174977999 | erot = 23.1636571932934 | epot = -206.285960522692 | etot = -161.949885831599 +604000 ekin = 20.9177152169245 | erot = 23.0600658965548 | epot = -206.401463523596 | etot = -162.423682410117 +605000 ekin = 20.5881838168339 | erot = 23.4945688308947 | epot = -206.783521776426 | etot = -162.700769128698 +606000 ekin = 20.5566050385019 | erot = 24.4436457663487 | epot = -207.302724003666 | etot = -162.302473198816 +607000 ekin = 20.5889650529151 | erot = 24.2601145277504 | epot = -207.849151297373 | etot = -163.000071716707 +608000 ekin = 20.798561595616 | erot = 24.0529914889943 | epot = -208.221016465144 | etot = -163.369463380534 +609000 ekin = 21.3334604629993 | erot = 21.2987977820021 | epot = -208.39362904366 | etot = -165.761370798658 +610000 ekin = 21.0077312853339 | erot = 24.5390976123487 | epot = -208.423455376914 | etot = -162.876626479231 +611000 ekin = 21.2062750244278 | erot = 25.6924763445408 | epot = -208.465273559828 | etot = -161.566522190859 +612000 ekin = 21.1092285061772 | erot = 23.1681846181344 | epot = -208.369973333871 | etot = -164.09256020956 +613000 ekin = 21.3505829699377 | erot = 23.3795515105117 | epot = -208.252217187376 | etot = -163.522082706926 +614000 ekin = 21.9887200992592 | erot = 22.9814942014575 | epot = -208.08425451512 | etot = -163.114040214403 +615000 ekin = 21.9879302481981 | erot = 23.9474635145876 | epot = -208.112157339249 | etot = -162.176763576463 +616000 ekin = 21.6535652813721 | erot = 25.7665709398204 | epot = -208.073996342823 | etot = -160.653860121631 +617000 ekin = 21.5327802980097 | erot = 25.9126271147335 | epot = -208.081562756535 | etot = -160.636155343791 +618000 ekin = 21.6331060335065 | erot = 25.3216229154819 | epot = -208.118612594362 | etot = -161.163883645373 +619000 ekin = 21.5377257980259 | erot = 24.0810842352126 | epot = -208.182453990811 | etot = -162.563643957572 +620000 ekin = 22.2944761843434 | erot = 26.8961911381653 | epot = -208.572090943205 | etot = -159.381423620697 +621000 ekin = 23.2275714627294 | erot = 28.5194568041071 | epot = -209.005121904323 | etot = -157.258093637486 +622000 ekin = 23.8057112362969 | erot = 28.1725382958721 | epot = -209.310919824284 | etot = -157.332670292115 +623000 ekin = 23.836200160347 | erot = 27.2782572535261 | epot = -209.480204064921 | etot = -158.365746651048 +624000 ekin = 23.5225747889065 | erot = 27.5958156421042 | epot = -209.446824879225 | etot = -158.328434448214 +625000 ekin = 23.3180565211004 | erot = 27.7299743553773 | epot = -209.243975503887 | etot = -158.195944627409 +626000 ekin = 23.6186803255339 | erot = 26.3585577647064 | epot = -208.833123041292 | etot = -158.855884951052 +627000 ekin = 23.7020468224909 | erot = 24.8473737782309 | epot = -208.363264541316 | etot = -159.813843940594 +628000 ekin = 23.234214910991 | erot = 23.6981867115843 | epot = -207.745309999887 | etot = -160.812908377311 +629000 ekin = 22.4918100586061 | erot = 24.881640940065 | epot = -207.051343604772 | etot = -159.677892606101 +630000 ekin = 22.1453629035581 | erot = 20.2998733728557 | epot = -206.39001968886 | etot = -163.944783412446 +631000 ekin = 22.7036826399466 | erot = 18.9834012990071 | epot = -205.753133262548 | etot = -164.066049323594 +632000 ekin = 23.0551963097502 | erot = 19.1201804696073 | epot = -205.05968682992 | etot = -162.884310050562 +633000 ekin = 22.747707004055 | erot = 20.2298517397387 | epot = -204.679628820142 | etot = -161.702070076348 +634000 ekin = 22.1372732618932 | erot = 20.0792269586333 | epot = -204.542150052713 | etot = -162.325649832186 +635000 ekin = 21.9900639375166 | erot = 23.0915091625923 | epot = -204.519806168891 | etot = -159.438233068782 +636000 ekin = 22.4343890150495 | erot = 22.7785270631131 | epot = -204.773050210983 | etot = -159.560134132821 +637000 ekin = 22.4930206180041 | erot = 21.8914552071171 | epot = -205.185291613209 | etot = -160.800815788088 +638000 ekin = 22.6067746447143 | erot = 22.2834374488441 | epot = -205.831736530974 | etot = -160.941524437416 +639000 ekin = 22.9634779459864 | erot = 21.0233006007606 | epot = -206.678000527936 | etot = -162.691221981189 +640000 ekin = 23.0006770449898 | erot = 20.1435647319737 | epot = -207.67418045306 | etot = -164.529938676097 +641000 ekin = 22.6796709156744 | erot = 20.1265770944198 | epot = -208.864068916451 | etot = -166.057820906357 +642000 ekin = 23.0426441097264 | erot = 20.3821125283994 | epot = -210.157224630151 | etot = -166.732467992025 +643000 ekin = 23.6886630072442 | erot = 20.9311429904711 | epot = -211.335279277866 | etot = -166.715473280151 +644000 ekin = 23.3501873913686 | erot = 20.2116989369836 | epot = -212.405134347394 | etot = -168.843248019042 +645000 ekin = 24.214183792306 | erot = 19.1997084892897 | epot = -213.275734343161 | etot = -169.861842061566 +646000 ekin = 24.0032353748067 | erot = 18.7366869191874 | epot = -214.020930167623 | etot = -171.281007873629 +647000 ekin = 24.8268141920476 | erot = 20.0966967362663 | epot = -214.740433438135 | etot = -169.816922509822 +648000 ekin = 24.8649186744143 | erot = 20.9050241858578 | epot = -215.442059068409 | etot = -169.672116208136 +649000 ekin = 24.8646057578191 | erot = 21.521791933497 | epot = -216.156866604821 | etot = -169.770468913505 +650000 ekin = 24.0713138258436 | erot = 22.6881112054577 | epot = -216.962642193737 | etot = -170.203217162436 +651000 ekin = 24.0648474956462 | erot = 21.9056553318526 | epot = -217.68682151817 | etot = -171.716318690672 +652000 ekin = 23.7298725103662 | erot = 21.0498830137315 | epot = -218.178357024535 | etot = -173.398601500437 +653000 ekin = 24.2612309905982 | erot = 20.9396425318005 | epot = -218.402996619013 | etot = -173.202123096615 +654000 ekin = 24.5742837739783 | erot = 21.5842057775824 | epot = -218.453825537757 | etot = -172.295335986196 +655000 ekin = 24.8172949648637 | erot = 21.5633790150742 | epot = -218.138128805473 | etot = -171.757454825535 +656000 ekin = 26.1016118595101 | erot = 20.2089399346234 | epot = -217.608120203544 | etot = -171.29756840941 +657000 ekin = 25.5468936086447 | erot = 20.5700758336473 | epot = -216.896383096438 | etot = -170.779413654146 +658000 ekin = 24.8009166899182 | erot = 20.3492391925765 | epot = -215.907642384675 | etot = -170.75748650218 +659000 ekin = 24.2700519127878 | erot = 19.3880786744432 | epot = -214.779591604614 | etot = -171.121461017383 +660000 ekin = 23.7386557662651 | erot = 17.3667145566108 | epot = -213.671617228208 | etot = -172.566246905332 +661000 ekin = 23.101615905894 | erot = 18.0746065237967 | epot = -212.813170220349 | etot = -171.636947790658 +662000 ekin = 23.5132942257758 | erot = 19.3913290878883 | epot = -212.178312398575 | etot = -169.27368908491 +663000 ekin = 22.8490848881554 | erot = 22.3558454667425 | epot = -211.708233502208 | etot = -166.50330314731 +664000 ekin = 22.5371891975751 | erot = 23.8324410238751 | epot = -211.630305812256 | etot = -165.260675590806 +665000 ekin = 22.4828402581824 | erot = 22.1418709319913 | epot = -211.932335178627 | etot = -167.307623988453 +666000 ekin = 21.658575574868 | erot = 23.2685049016563 | epot = -212.34419719029 | etot = -167.417116713765 +667000 ekin = 21.746716005369 | erot = 26.6231378444392 | epot = -212.869195610415 | etot = -164.499341760607 +668000 ekin = 21.8400234731699 | erot = 27.0215900877162 | epot = -213.230575394842 | etot = -164.368961833956 +669000 ekin = 21.5717180264524 | erot = 25.4843097358269 | epot = -213.402729296273 | etot = -166.346701533994 +670000 ekin = 21.2159612264746 | erot = 27.0486352599825 | epot = -213.623541173123 | etot = -165.358944686665 +671000 ekin = 21.0316750378212 | erot = 28.2790369826503 | epot = -213.670944628475 | etot = -164.360232608003 +672000 ekin = 21.0540110477226 | erot = 27.9477049264318 | epot = -213.821833683391 | etot = -164.820117709236 +673000 ekin = 20.622467197854 | erot = 31.8631428606973 | epot = -214.143301465583 | etot = -161.657691407032 +674000 ekin = 19.7399937911566 | erot = 31.3007461152899 | epot = -214.328096065417 | etot = -163.287356158971 +675000 ekin = 19.6812168375245 | erot = 28.9841135234018 | epot = -214.58757301913 | etot = -165.922242658204 +676000 ekin = 20.2683648931208 | erot = 29.0544957444103 | epot = -214.986567261058 | etot = -165.663706623527 +677000 ekin = 20.4847241494001 | erot = 27.1326629448698 | epot = -215.500686522809 | etot = -167.88329942854 +678000 ekin = 21.302019725926 | erot = 26.9440120099185 | epot = -215.97832097774 | etot = -167.732289241896 +679000 ekin = 20.7252183388119 | erot = 27.5800790128446 | epot = -216.242490346929 | etot = -167.937192995272 +680000 ekin = 21.1467020674332 | erot = 27.5476121215625 | epot = -216.37538065002 | etot = -167.681066461025 +681000 ekin = 20.7720273332215 | erot = 27.1624962363794 | epot = -216.426580638711 | etot = -168.49205706911 +682000 ekin = 20.4708699436742 | erot = 26.3358564577069 | epot = -216.448305176171 | etot = -169.64157877479 +683000 ekin = 19.8000088900235 | erot = 27.4272282812591 | epot = -216.207270658414 | etot = -168.980033487131 +684000 ekin = 20.1500542970064 | erot = 26.0761853873505 | epot = -215.864502199571 | etot = -169.638262515214 +685000 ekin = 19.8486865740984 | erot = 26.0238267262043 | epot = -215.500516760578 | etot = -169.628003460275 +686000 ekin = 19.7513338939334 | erot = 25.3757647595747 | epot = -215.210189827277 | etot = -170.083091173769 +687000 ekin = 20.7214918102431 | erot = 24.1072372944022 | epot = -214.967239797801 | etot = -170.138510693156 +688000 ekin = 21.0626981869003 | erot = 23.2762891547382 | epot = -214.979397567732 | etot = -170.640410226093 +689000 ekin = 21.5266424344628 | erot = 20.7174231605385 | epot = -215.094101507179 | etot = -172.850035912178 +690000 ekin = 22.5491523723621 | erot = 20.847571984209 | epot = -214.986970380787 | etot = -171.590246024216 +691000 ekin = 23.8583355308872 | erot = 22.0099769027697 | epot = -214.848454555845 | etot = -168.980142122188 +692000 ekin = 24.96520872453 | erot = 21.4857106199454 | epot = -214.494800129558 | etot = -168.043880785083 +693000 ekin = 26.0051918382276 | erot = 21.3733007404598 | epot = -214.001727781338 | etot = -166.623235202651 +694000 ekin = 26.4392720652869 | erot = 21.3317762759646 | epot = -213.263998412814 | etot = -165.492950071562 +695000 ekin = 27.3615193041949 | erot = 20.6921753134717 | epot = -212.356901954365 | etot = -164.303207336699 +696000 ekin = 27.3093057978157 | erot = 20.0965375265573 | epot = -211.297735908804 | etot = -163.891892584431 +697000 ekin = 26.7453316152447 | erot = 18.7856987042669 | epot = -210.110607673786 | etot = -164.579577354274 +698000 ekin = 25.5722707624857 | erot = 19.6853079921957 | epot = -209.125608153436 | etot = -163.868029398755 +699000 ekin = 24.9916657277841 | erot = 18.4661630806181 | epot = -208.42973768859 | etot = -164.971908880188 +700000 ekin = 24.521058485274 | erot = 16.84944737211 | epot = -207.9193858017 | etot = -166.548879944316 +701000 ekin = 23.7778912460905 | erot = 19.3168143286452 | epot = -207.673622403358 | etot = -164.578916828622 +702000 ekin = 23.4418540405128 | erot = 17.9399262410738 | epot = -207.631679946816 | etot = -166.24989966523 +703000 ekin = 22.5362735605758 | erot = 16.8799469700555 | epot = -207.655410737567 | etot = -168.239190206935 +704000 ekin = 21.6771800595091 | erot = 17.1833672937461 | epot = -207.854126531408 | etot = -168.993579178153 +705000 ekin = 21.4420921851221 | erot = 20.8433776157946 | epot = -208.2214030325 | etot = -165.935933231584 +706000 ekin = 21.2415323522356 | erot = 21.0841388634033 | epot = -208.785212184223 | etot = -166.459540968584 +707000 ekin = 21.1211180279557 | erot = 22.7053094579755 | epot = -209.418467814605 | etot = -165.592040328673 +708000 ekin = 21.4313901815259 | erot = 21.142901789246 | epot = -210.045555019851 | etot = -167.471263049079 +709000 ekin = 21.1002753292038 | erot = 22.8489798007674 | epot = -210.826178475879 | etot = -166.876923345908 +710000 ekin = 21.8422173465255 | erot = 20.0932738292303 | epot = -211.532469955408 | etot = -169.596978779652 +711000 ekin = 22.1026708164741 | erot = 22.4726045475365 | epot = -212.126194080497 | etot = -167.550918716487 +712000 ekin = 22.4258695027194 | erot = 21.442958222841 | epot = -212.558458286709 | etot = -168.689630561149 +713000 ekin = 22.5222749624208 | erot = 20.3898387031543 | epot = -212.978786634482 | etot = -170.066672968907 +714000 ekin = 22.1262254185207 | erot = 21.2706738146545 | epot = -213.406504414377 | etot = -170.009605181201 +715000 ekin = 21.6589564668707 | erot = 22.8713228305269 | epot = -214.103705031576 | etot = -169.573425734178 +716000 ekin = 22.8499377351371 | erot = 22.5811259198023 | epot = -214.886932195704 | etot = -169.455868540765 +717000 ekin = 23.1453273466383 | erot = 22.0823648529859 | epot = -215.752901424345 | etot = -170.52520922472 +718000 ekin = 23.4911204712306 | erot = 21.8266696386258 | epot = -216.797611238792 | etot = -171.479821128935 +719000 ekin = 23.5427559868846 | erot = 20.6352185380146 | epot = -217.868984095443 | etot = -173.691009570544 +720000 ekin = 24.6730711390776 | erot = 21.7437690143765 | epot = -218.925770671597 | etot = -172.508930518143 +721000 ekin = 25.2403931355773 | erot = 19.4577236844891 | epot = -219.945055136347 | etot = -175.246938316281 +722000 ekin = 25.7389977817124 | erot = 21.6950149985872 | epot = -220.731451014357 | etot = -173.297438234057 +723000 ekin = 24.59999507444 | erot = 24.4179337524363 | epot = -221.359631454453 | etot = -172.341702627577 +724000 ekin = 23.8141214256889 | erot = 25.3193356469838 | epot = -221.823580154673 | etot = -172.690123082 +725000 ekin = 23.3651337491413 | erot = 28.7091491551534 | epot = -222.090867886168 | etot = -170.016584981873 +726000 ekin = 23.1307089149661 | erot = 29.7953383527835 | epot = -222.003607909333 | etot = -169.077560641584 +727000 ekin = 22.6496655720656 | erot = 29.2473418500935 | epot = -221.635062275438 | etot = -169.738054853278 +728000 ekin = 21.811364434554 | erot = 31.7331322577198 | epot = -221.154414993919 | etot = -167.609918301645 +729000 ekin = 20.4746743669592 | erot = 32.546576149833 | epot = -220.690887684563 | etot = -167.669637167771 +730000 ekin = 19.8147243806315 | erot = 34.9007244000495 | epot = -220.114078177837 | etot = -165.398629397156 +731000 ekin = 18.6145766929913 | erot = 34.0320241969118 | epot = -219.536330230485 | etot = -166.889729340582 +732000 ekin = 17.8112285881693 | erot = 34.0479803252401 | epot = -218.968869737311 | etot = -167.109660823901 +733000 ekin = 17.6476056471454 | erot = 34.2057929926945 | epot = -218.3294527504 | etot = -166.47605411056 +734000 ekin = 17.7690619853332 | erot = 32.1417337283976 | epot = -217.520065128183 | etot = -167.609269414452 +735000 ekin = 17.0579199291445 | erot = 30.2470102548337 | epot = -216.550373483739 | etot = -169.245443299761 +736000 ekin = 17.5498866135578 | erot = 29.3166528563917 | epot = -215.643405297165 | etot = -168.776865827216 +737000 ekin = 17.6187796043555 | erot = 26.3475349686048 | epot = -214.809218139055 | etot = -170.842903566094 +738000 ekin = 18.2269608592319 | erot = 25.7040359881548 | epot = -214.115591404826 | etot = -170.18459455744 +739000 ekin = 18.7173977512819 | erot = 24.4619685419347 | epot = -213.441484725329 | etot = -170.262118432112 +740000 ekin = 19.0110962436152 | erot = 22.142772803043 | epot = -212.815607635912 | etot = -171.661738589254 +741000 ekin = 18.9267028320974 | erot = 21.3358168112262 | epot = -212.366636079153 | etot = -172.104116435829 +742000 ekin = 19.3549116475726 | erot = 19.5096408469649 | epot = -212.216543882057 | etot = -173.35199138752 +743000 ekin = 20.119013306821 | erot = 18.4104477349336 | epot = -212.288606698492 | etot = -173.759145656738 +744000 ekin = 20.3566526518901 | erot = 19.4246888199086 | epot = -212.75389749051 | etot = -172.972556018711 +745000 ekin = 21.1509415657888 | erot = 20.1659043839807 | epot = -213.418747745429 | etot = -172.10190179566 +746000 ekin = 21.3037423527627 | erot = 20.2172486917649 | epot = -214.157876553476 | etot = -172.636885508949 +747000 ekin = 22.3146611040097 | erot = 21.9871375259789 | epot = -214.88232405197 | etot = -170.580525421981 +748000 ekin = 22.2283253425591 | erot = 22.5065193409822 | epot = -215.506784482801 | etot = -170.77193979926 +749000 ekin = 21.7915806164301 | erot = 22.1396569978617 | epot = -215.707286574207 | etot = -171.776048959915 +750000 ekin = 22.4607758902159 | erot = 23.0482930283985 | epot = -215.651390580345 | etot = -170.142321661731 +751000 ekin = 21.6437369626355 | erot = 20.9291810842114 | epot = -215.338251046595 | etot = -172.765332999748 +752000 ekin = 21.0774801700924 | erot = 19.7791759941412 | epot = -214.933012142375 | etot = -174.076355978141 +753000 ekin = 20.2142777715798 | erot = 19.9156489858756 | epot = -214.515836213762 | etot = -174.385909456307 +754000 ekin = 20.550710880581 | erot = 21.7521689158874 | epot = -214.220858046315 | etot = -171.917978249847 +755000 ekin = 20.4661806652476 | erot = 22.5423956641592 | epot = -214.061716510521 | etot = -171.053140181114 +756000 ekin = 20.9954844614009 | erot = 22.4473939364008 | epot = -213.92503672056 | etot = -170.482158322758 +757000 ekin = 20.6283594838306 | erot = 21.4270437425632 | epot = -213.790125131555 | etot = -171.734721905161 +758000 ekin = 20.5508018897077 | erot = 20.9536901677692 | epot = -213.663158456533 | etot = -172.158666399056 +759000 ekin = 19.6263241751684 | erot = 23.4476640487024 | epot = -213.66383402851 | etot = -170.589845804639 +760000 ekin = 19.9340259748652 | erot = 22.6482020561595 | epot = -213.71724602475 | etot = -171.135017993725 +761000 ekin = 19.6910494084164 | erot = 22.0029116902266 | epot = -213.754878089614 | etot = -172.060916990971 +762000 ekin = 19.7910800016039 | erot = 22.5984804286307 | epot = -213.965250022108 | etot = -171.575689591873 +763000 ekin = 20.5238796096632 | erot = 22.2928877563363 | epot = -214.47551076934 | etot = -171.658743403341 +764000 ekin = 20.6650033448462 | erot = 24.6171910330824 | epot = -214.890202898626 | etot = -169.608008520698 +765000 ekin = 20.4618665382424 | erot = 25.8587140484164 | epot = -215.138274656898 | etot = -168.817694070239 +766000 ekin = 19.6548882123823 | erot = 25.0439293422707 | epot = -215.348875696047 | etot = -170.650058141394 +767000 ekin = 19.3270400363748 | erot = 25.2554744973183 | epot = -215.248876217743 | etot = -170.66636168405 +768000 ekin = 18.5163875301612 | erot = 26.9740801270243 | epot = -214.975549734016 | etot = -169.485082076831 +769000 ekin = 19.2689096458285 | erot = 26.7549801973199 | epot = -214.627183257247 | etot = -168.603293414099 +770000 ekin = 20.3065357099473 | erot = 24.5864981815754 | epot = -214.449155022355 | etot = -169.556121130832 +771000 ekin = 19.8160989352992 | erot = 24.3795653656177 | epot = -214.568609385595 | etot = -170.372945084678 +772000 ekin = 20.0808636272602 | erot = 25.3489458930141 | epot = -214.810149634203 | etot = -169.380340113928 +773000 ekin = 20.4572934790689 | erot = 23.9373155006916 | epot = -215.368798012186 | etot = -170.974189032425 +774000 ekin = 21.4581254177255 | erot = 24.8038079049394 | epot = -216.135566629648 | etot = -169.873633306983 +775000 ekin = 21.56609423293 | erot = 24.7269407163978 | epot = -217.095913678146 | etot = -170.802878728818 +776000 ekin = 21.7139623963331 | erot = 24.678564784346 | epot = -217.949762418936 | etot = -171.557235238257 +777000 ekin = 22.1382470902253 | erot = 26.3515368343078 | epot = -218.812121008321 | etot = -170.322337083788 +778000 ekin = 22.6753074399956 | erot = 26.7132834273965 | epot = -219.665211222619 | etot = -170.276620355226 +779000 ekin = 23.2722008637946 | erot = 25.1496800354838 | epot = -220.353105007404 | etot = -171.931224108126 +780000 ekin = 23.0129926689262 | erot = 23.0916850844916 | epot = -220.994134927724 | etot = -174.889457174306 +781000 ekin = 23.786429669784 | erot = 25.1844301582418 | epot = -221.387914121756 | etot = -172.41705429373 +782000 ekin = 23.5606686383571 | erot = 26.3634060367889 | epot = -221.434267464486 | etot = -171.51019278934 +783000 ekin = 24.0155758037646 | erot = 26.6670282787156 | epot = -221.227091913094 | etot = -170.544487830613 +784000 ekin = 24.0357990642713 | erot = 25.6617687084465 | epot = -220.907876114701 | etot = -171.210308341983 +785000 ekin = 24.5524506997925 | erot = 24.7676360875449 | epot = -220.413360888571 | etot = -171.093274101234 +786000 ekin = 24.4055025806397 | erot = 24.6030636477925 | epot = -219.720284916293 | etot = -170.711718687861 +787000 ekin = 25.0410360300686 | erot = 22.998359933619 | epot = -218.996593162027 | etot = -170.95719719834 +788000 ekin = 24.767877979881 | erot = 21.7923381425487 | epot = -218.352848534383 | etot = -171.792632411953 +789000 ekin = 24.8408040750631 | erot = 24.1208833257935 | epot = -217.830352648894 | etot = -168.868665248037 +790000 ekin = 24.4896562826161 | erot = 23.8855568181502 | epot = -217.476066337486 | etot = -169.10085323672 +791000 ekin = 24.295800420788 | erot = 22.2236025604802 | epot = -217.181373280855 | etot = -170.661970299587 +792000 ekin = 23.8380813001559 | erot = 20.6465905204417 | epot = -216.979132071427 | etot = -172.494460250829 +793000 ekin = 23.4376405312798 | erot = 22.3758695226247 | epot = -217.013967781529 | etot = -171.200457727625 +794000 ekin = 23.6651564360299 | erot = 24.5594365423356 | epot = -217.322425543396 | etot = -169.097832565031 +795000 ekin = 24.2246572084756 | erot = 24.523759714456 | epot = -217.532287869643 | etot = -168.783870946711 +796000 ekin = 24.0060240578042 | erot = 25.0471365078935 | epot = -217.591289135025 | etot = -168.538128569328 +797000 ekin = 24.6806226103091 | erot = 24.5153114750642 | epot = -217.396581247709 | etot = -168.200647162335 +798000 ekin = 23.743570188968 | erot = 26.0446750366824 | epot = -217.042257715778 | etot = -167.254012490128 +799000 ekin = 23.6918256055875 | erot = 25.3998427121517 | epot = -216.430832155802 | etot = -167.339163838063 +800000 ekin = 23.9795390809841 | erot = 26.2050804883332 | epot = -215.909334288757 | etot = -165.724714719439 +801000 ekin = 22.9818713498596 | erot = 26.0822510026421 | epot = -215.192675863883 | etot = -166.128553511382 +802000 ekin = 22.6987202252713 | erot = 24.4605697174941 | epot = -214.288341115587 | etot = -167.129051172822 +803000 ekin = 22.5973595447689 | erot = 25.0746177868642 | epot = -213.399668666611 | etot = -165.727691334978 +804000 ekin = 22.5679051171115 | erot = 23.8929873743116 | epot = -212.445166364649 | etot = -165.984273873226 +805000 ekin = 23.9825063136489 | erot = 23.4605910900564 | epot = -211.763911653385 | etot = -164.32081424968 +806000 ekin = 23.7122851358872 | erot = 24.3242427199374 | epot = -211.391629930493 | etot = -163.355102074668 +807000 ekin = 24.334807708307 | erot = 25.0191489745547 | epot = -211.002022647805 | etot = -161.648065964944 +808000 ekin = 23.5785338219753 | erot = 25.682978373141 | epot = -210.682430009381 | etot = -161.420917814264 +809000 ekin = 23.2672257998437 | erot = 23.7727702775216 | epot = -210.482421836394 | etot = -163.442425759029 +810000 ekin = 23.2973748071818 | erot = 24.561611045747 | epot = -210.255015349723 | etot = -162.396029496794 +811000 ekin = 24.0082703459793 | erot = 24.8986235898251 | epot = -210.100128510354 | etot = -161.19323457455 +812000 ekin = 23.5717850105925 | erot = 22.2118475566537 | epot = -210.079952231166 | etot = -164.29631966392 +813000 ekin = 23.8144414957769 | erot = 23.7648492562902 | epot = -210.006754772319 | etot = -162.427464020252 +814000 ekin = 23.3465977086067 | erot = 23.58039301019 | epot = -210.26830643344 | etot = -163.341315714643 +815000 ekin = 23.7706537845421 | erot = 23.6859516971766 | epot = -210.69986675248 | etot = -163.243261270761 +816000 ekin = 24.4396723738333 | erot = 20.7642731167639 | epot = -211.197880702624 | etot = -165.993935212026 +817000 ekin = 24.5050242640549 | erot = 20.1975149970127 | epot = -211.716456063282 | etot = -167.013916802214 +818000 ekin = 24.6467770699857 | erot = 21.529583415028 | epot = -212.178224182293 | etot = -166.001863697279 +819000 ekin = 23.9362784569689 | erot = 21.885485913296 | epot = -212.7074517228 | etot = -166.885687352535 +820000 ekin = 23.8925161494513 | erot = 21.7993180032808 | epot = -213.102576947411 | etot = -167.410742794679 +821000 ekin = 24.2038142478228 | erot = 22.9479343465945 | epot = -213.713003298829 | etot = -166.561254704412 +822000 ekin = 24.9372292708339 | erot = 23.3111003411094 | epot = -214.446490633768 | etot = -166.198161021825 +823000 ekin = 24.9810184744614 | erot = 19.3880692104392 | epot = -215.313873180455 | etot = -170.944785495554 +824000 ekin = 25.3757196310442 | erot = 19.1383506800577 | epot = -216.195322093276 | etot = -171.681251782174 +825000 ekin = 25.7714493929878 | erot = 20.7852688563227 | epot = -217.289068840725 | etot = -170.732350591415 +826000 ekin = 26.8493153910039 | erot = 21.6412827777179 | epot = -218.435288959846 | etot = -169.944690791124 +827000 ekin = 27.3839801920855 | erot = 21.4692964838888 | epot = -219.392426378877 | etot = -170.539149702903 +828000 ekin = 27.229680724747 | erot = 19.6329742054381 | epot = -220.273927299677 | etot = -173.411272369491 +829000 ekin = 28.1128884812802 | erot = 20.9502927197495 | epot = -221.21471082526 | etot = -172.15152962423 +830000 ekin = 28.8435364019276 | erot = 21.7826449636337 | epot = -222.278080486409 | etot = -171.651899120847 +831000 ekin = 28.382403945525 | erot = 21.9470916756457 | epot = -223.209359588942 | etot = -172.879863967771 +832000 ekin = 29.2687628401495 | erot = 20.5210693984925 | epot = -223.940697765464 | etot = -174.150865526822 +833000 ekin = 29.8001169918452 | erot = 19.1336112091991 | epot = -224.577996191363 | etot = -175.644267990319 +834000 ekin = 29.988952353328 | erot = 18.4370859277507 | epot = -225.027611469757 | etot = -176.601573188678 +835000 ekin = 31.1943711572552 | erot = 19.9395820078326 | epot = -225.505582228924 | etot = -174.371629063836 +836000 ekin = 31.4486064464243 | erot = 18.8230392617263 | epot = -225.897370125356 | etot = -175.625724417205 +837000 ekin = 30.897968105625 | erot = 17.525936203234 | epot = -226.014420243358 | etot = -177.590515934499 +838000 ekin = 30.3278609246781 | erot = 17.8376744101104 | epot = -225.874910017182 | etot = -177.709374682393 +839000 ekin = 28.5705963055734 | erot = 19.0197374605662 | epot = -225.567956855126 | etot = -177.977623088986 +840000 ekin = 27.8420547779393 | erot = 20.3181282989612 | epot = -225.084398799451 | etot = -176.924215722551 +841000 ekin = 26.578531878898 | erot = 18.291693309889 | epot = -224.600684647618 | etot = -179.730459458831 +842000 ekin = 25.021856816298 | erot = 17.0225406378546 | epot = -224.142254239588 | etot = -182.097856785436 +843000 ekin = 23.9095699919698 | erot = 15.4704933701473 | epot = -223.646706047482 | etot = -184.266642685364 +844000 ekin = 22.5803633860571 | erot = 15.9225454375333 | epot = -223.270602971588 | etot = -184.767694147998 +845000 ekin = 22.8380208177356 | erot = 16.9518494619353 | epot = -223.143196252822 | etot = -183.353325973152 +846000 ekin = 22.6092342503318 | erot = 19.1522264883275 | epot = -223.294605543864 | etot = -181.533144805205 +847000 ekin = 22.8438035235789 | erot = 20.5201034436593 | epot = -223.473679851918 | etot = -180.10977288468 +848000 ekin = 24.096705623773 | erot = 23.2844333976006 | epot = -223.639763222442 | etot = -176.258624201068 +849000 ekin = 23.4884021207942 | erot = 25.3929694182074 | epot = -223.896170953652 | etot = -175.01479941465 +850000 ekin = 22.6242009333951 | erot = 26.9404543040126 | epot = -224.252836199893 | etot = -174.688180962486 +851000 ekin = 22.462800324761 | erot = 26.1722746584294 | epot = -224.607456254157 | etot = -175.972381270966 +852000 ekin = 22.9338232909787 | erot = 26.8967348092924 | epot = -224.962026374242 | etot = -175.131468273971 +853000 ekin = 23.5089803042907 | erot = 26.2817254800077 | epot = -225.253808794644 | etot = -175.463103010346 +854000 ekin = 23.4667891668536 | erot = 26.9521294085684 | epot = -225.450940504292 | etot = -175.03202192887 +855000 ekin = 22.8308419775732 | erot = 26.0448263395011 | epot = -225.58818928127 | etot = -176.712520964196 +856000 ekin = 22.8838807708131 | erot = 28.3173269449285 | epot = -225.61075714919 | etot = -174.409549433448 +857000 ekin = 23.1624988447929 | erot = 28.1731020031475 | epot = -225.539880019331 | etot = -174.204279171391 +858000 ekin = 23.010544463387 | erot = 27.4142307819788 | epot = -225.412270604551 | etot = -174.987495359185 +859000 ekin = 22.7753414049503 | erot = 27.6211492713748 | epot = -225.124163927943 | etot = -174.727673251618 +860000 ekin = 23.2703861283527 | erot = 24.9426356523561 | epot = -224.786259608365 | etot = -176.573237827656 +861000 ekin = 23.7729389676944 | erot = 24.8447311566921 | epot = -224.563551923108 | etot = -175.945881798722 +862000 ekin = 23.5340740192712 | erot = 24.4915624205987 | epot = -224.357805969819 | etot = -176.332169529949 +863000 ekin = 23.7375308575266 | erot = 24.2323944373344 | epot = -224.144044493851 | etot = -176.17411919899 +864000 ekin = 23.3716941352973 | erot = 22.3641269665702 | epot = -223.879914649663 | etot = -178.144093547796 +865000 ekin = 23.1186430050472 | erot = 22.7161380633252 | epot = -223.612787576836 | etot = -177.778006508463 +866000 ekin = 22.0842043208688 | erot = 24.9778691380164 | epot = -223.307430080952 | etot = -176.245356622066 +867000 ekin = 21.1657335889336 | erot = 26.0383220824095 | epot = -223.101208746092 | etot = -175.897153074749 +868000 ekin = 20.7974073535693 | erot = 26.8327425921659 | epot = -222.794942007792 | etot = -175.164792062057 +869000 ekin = 20.4042118249737 | erot = 27.1429100482463 | epot = -222.436116261228 | etot = -174.888994388008 +870000 ekin = 20.1957141053955 | erot = 25.7366487329437 | epot = -221.955207275389 | etot = -176.02284443705 +871000 ekin = 20.2123557957261 | erot = 25.1939802920791 | epot = -221.256690821026 | etot = -175.850354733221 +872000 ekin = 20.4032419950175 | erot = 25.4624355027898 | epot = -220.516968111741 | etot = -174.651290613934 +873000 ekin = 19.7555498360178 | erot = 24.5861053407173 | epot = -219.769573418505 | etot = -175.42791824177 +874000 ekin = 18.6683455164676 | erot = 24.6077624002317 | epot = -219.119875205566 | etot = -175.843767288867 +875000 ekin = 18.1744504561662 | erot = 24.6987338548905 | epot = -218.47231102186 | etot = -175.599126710803 +876000 ekin = 18.4401297958598 | erot = 25.8115012454218 | epot = -217.9495809478 | etot = -173.697949906518 +877000 ekin = 17.664381190264 | erot = 26.0938124408268 | epot = -217.613305746208 | etot = -173.855112115117 +878000 ekin = 17.5155425895501 | erot = 26.1251978929977 | epot = -217.353846093228 | etot = -173.71310561068 +879000 ekin = 18.0158870329902 | erot = 22.9229967356032 | epot = -217.142818533763 | etot = -176.20393476517 +880000 ekin = 18.2898091775908 | erot = 21.9678230763756 | epot = -216.947884971478 | etot = -176.690252717512 +881000 ekin = 18.2557212304153 | erot = 20.7986777914948 | epot = -216.867472880906 | etot = -177.813073858995 +882000 ekin = 18.6882799858829 | erot = 22.2873864360058 | epot = -217.05073780239 | etot = -176.075071380501 +883000 ekin = 18.9334632698957 | erot = 21.3254259967097 | epot = -217.335733022766 | etot = -177.076843756161 +884000 ekin = 19.7058560972579 | erot = 20.8095031819962 | epot = -217.759932525085 | etot = -177.244573245831 +885000 ekin = 20.2112631550784 | erot = 19.5575411920434 | epot = -218.268786439491 | etot = -178.49998209237 +886000 ekin = 20.7002616226387 | erot = 19.310776902867 | epot = -218.766008187746 | etot = -178.75496966224 +887000 ekin = 21.556043787289 | erot = 18.6474685520941 | epot = -219.158663992651 | etot = -178.955151653268 +888000 ekin = 21.3334930006689 | erot = 20.4856021155481 | epot = -219.579651710559 | etot = -177.760556594342 +889000 ekin = 22.171697390566 | erot = 20.6166150577233 | epot = -220.153325957315 | etot = -177.365013509026 +890000 ekin = 22.2345451037052 | erot = 21.2895106408631 | epot = -220.540453919156 | etot = -177.016398174588 +891000 ekin = 22.2608122330327 | erot = 20.1682134340203 | epot = -220.830256027334 | etot = -178.401230360281 +892000 ekin = 22.2667041004928 | erot = 21.1835211310339 | epot = -220.974423299556 | etot = -177.52419806803 +893000 ekin = 22.8785998921146 | erot = 22.2656591807102 | epot = -220.854501706686 | etot = -175.710242633862 +894000 ekin = 22.7070083180718 | erot = 20.7443672875634 | epot = -220.57293320363 | etot = -177.121557597995 +895000 ekin = 22.4994314958752 | erot = 20.2750367527769 | epot = -220.21529694266 | etot = -177.440828694008 +896000 ekin = 22.6862504668757 | erot = 21.9474616043293 | epot = -219.676966141549 | etot = -175.043254070344 +897000 ekin = 22.4101657769622 | erot = 20.2849313539379 | epot = -218.954521501181 | etot = -176.259424370281 +898000 ekin = 22.6067604772945 | erot = 22.1361684291271 | epot = -218.088311088299 | etot = -173.345382181877 +899000 ekin = 22.6002362519927 | erot = 22.9443785260411 | epot = -217.224223257415 | etot = -171.679608479382 +900000 ekin = 22.2271969756017 | erot = 21.2795539705332 | epot = -216.378348455151 | etot = -172.871597509016 +901000 ekin = 22.049601241704 | erot = 19.6983125737511 | epot = -215.642075676261 | etot = -173.894161860806 +902000 ekin = 21.5373973946795 | erot = 20.0636413054755 | epot = -215.059151442717 | etot = -173.458112742562 +903000 ekin = 21.3273338630826 | erot = 20.6238147912146 | epot = -214.498710762212 | etot = -172.547562107915 +904000 ekin = 21.0822000097366 | erot = 21.2140090803987 | epot = -214.106117024932 | etot = -171.809907934796 +905000 ekin = 20.688573504515 | erot = 23.6425315011056 | epot = -213.989802974573 | etot = -169.658697968952 +906000 ekin = 20.8777040514165 | erot = 22.1389592583989 | epot = -213.961705252052 | etot = -170.945041942237 +907000 ekin = 21.5380348777401 | erot = 20.2343470856017 | epot = -214.064513257377 | etot = -172.292131294036 +908000 ekin = 20.9274847289174 | erot = 22.9159415344444 | epot = -214.205523604128 | etot = -170.362097340766 +909000 ekin = 20.7056821583171 | erot = 23.1534436178424 | epot = -214.128940350364 | etot = -170.269814574204 +910000 ekin = 20.6850690694788 | erot = 21.783469726861 | epot = -213.91187960968 | etot = -171.44334081334 +911000 ekin = 20.4049026492844 | erot = 24.4277842653814 | epot = -213.485163443353 | etot = -168.652476528687 +912000 ekin = 20.6124368604298 | erot = 25.2278717850118 | epot = -212.994133996415 | etot = -167.153825350974 +913000 ekin = 20.3761012114308 | erot = 24.7723910910313 | epot = -212.657154422535 | etot = -167.508662120073 +914000 ekin = 19.8968997426853 | erot = 25.4410819754834 | epot = -212.497368647685 | etot = -167.159386929516 +915000 ekin = 19.9950171951882 | erot = 25.9419095773569 | epot = -212.507529869006 | etot = -166.570603096461 +916000 ekin = 19.6549262075363 | erot = 24.538237997724 | epot = -212.481735916643 | etot = -168.288571711383 +917000 ekin = 19.1943251031612 | erot = 24.31332627058 | epot = -212.593107757692 | etot = -169.085456383951 +918000 ekin = 18.3242362402623 | erot = 22.0402118609707 | epot = -212.817817515526 | etot = -172.453369414293 +919000 ekin = 18.4622091649616 | erot = 22.0712625398805 | epot = -213.248725483561 | etot = -172.715253778719 +920000 ekin = 19.2487751773886 | erot = 25.3359478866229 | epot = -213.780255594758 | etot = -169.195532530746 +921000 ekin = 19.5018854862383 | erot = 23.5233553159472 | epot = -214.227012786969 | etot = -171.201771984784 +922000 ekin = 20.0460346272463 | erot = 23.3015862848816 | epot = -214.628134308544 | etot = -171.280513396416 +923000 ekin = 19.2900442060425 | erot = 21.7882354465828 | epot = -215.132996794542 | etot = -174.054717141917 +924000 ekin = 19.8084784518446 | erot = 20.6067657458497 | epot = -215.520425153804 | etot = -175.10518095611 +925000 ekin = 19.4297747207056 | erot = 19.7971794451035 | epot = -215.775169090021 | etot = -176.548214924211 +926000 ekin = 19.6579133002046 | erot = 19.0438552077666 | epot = -215.748052097731 | etot = -177.04628358976 +927000 ekin = 20.4195662533946 | erot = 18.9593050109652 | epot = -215.618862876762 | etot = -176.239991612402 +928000 ekin = 20.4817836282247 | erot = 18.9847825923888 | epot = -215.304393191577 | etot = -175.837826970963 +929000 ekin = 20.9504941576429 | erot = 19.7784806309953 | epot = -214.727990541094 | etot = -173.999015752456 +930000 ekin = 21.1315408433683 | erot = 20.6616164444539 | epot = -214.061785502445 | etot = -172.268628214623 +931000 ekin = 21.2634088922109 | erot = 21.9365830714564 | epot = -213.529347543443 | etot = -170.329355579775 +932000 ekin = 21.006213211584 | erot = 21.2825267850011 | epot = -212.999183574852 | etot = -170.710443578267 +933000 ekin = 21.2284411209639 | erot = 20.8232596682586 | epot = -212.371172372981 | etot = -170.319471583758 +934000 ekin = 20.5279385282457 | erot = 20.1701889387579 | epot = -211.858985221721 | etot = -171.160857754718 +935000 ekin = 20.1948548273404 | erot = 19.538371480896 | epot = -211.862647749463 | etot = -172.129421441226 +936000 ekin = 20.1806679134658 | erot = 21.4990281973767 | epot = -212.443949037452 | etot = -170.76425292661 +937000 ekin = 20.0545914091422 | erot = 20.9834617113798 | epot = -213.292670869919 | etot = -172.254617749397 +938000 ekin = 19.8082215701157 | erot = 20.8974589230379 | epot = -214.037804111151 | etot = -173.332123617997 +939000 ekin = 20.3649856793841 | erot = 23.9090631210053 | epot = -214.809663951944 | etot = -170.535615151554 +940000 ekin = 20.9455103352144 | erot = 24.9039051347133 | epot = -215.699887091858 | etot = -169.850471621931 +941000 ekin = 22.0008473383399 | erot = 23.3113935488402 | epot = -216.614986710114 | etot = -171.302745822934 +942000 ekin = 21.6408089485804 | erot = 26.4701413664084 | epot = -217.436072618249 | etot = -169.32512230326 +943000 ekin = 22.0375713327493 | erot = 23.8525644765125 | epot = -218.064504556064 | etot = -172.174368746803 +944000 ekin = 21.3825689791004 | erot = 22.0065856356145 | epot = -218.486120233654 | etot = -175.096965618939 +945000 ekin = 20.850173972681 | erot = 21.1332702356783 | epot = -218.794495873448 | etot = -176.811051665089 +946000 ekin = 20.4139375222148 | erot = 23.6679631776017 | epot = -219.021459743601 | etot = -174.939559043785 +947000 ekin = 20.1906398813672 | erot = 26.5654138598139 | epot = -218.929211499128 | etot = -172.173157757947 +948000 ekin = 20.1586787090284 | erot = 25.3617860657906 | epot = -218.683588417106 | etot = -173.163123642287 +949000 ekin = 20.6015087780768 | erot = 24.0216151369725 | epot = -218.644352518059 | etot = -174.02122860301 +950000 ekin = 20.7471893785302 | erot = 25.3619181001311 | epot = -218.710402012473 | etot = -172.601294533811 +951000 ekin = 20.2569076833938 | erot = 27.0210577095201 | epot = -218.988213515806 | etot = -171.710248122892 +952000 ekin = 20.5584159627657 | erot = 27.2103033079755 | epot = -219.159574869077 | etot = -171.390855598336 +953000 ekin = 21.7412270180337 | erot = 25.7395142553205 | epot = -219.276981606574 | etot = -171.79624033322 +954000 ekin = 22.5769744101438 | erot = 23.3851809606138 | epot = -219.432021398479 | etot = -173.469866027721 +955000 ekin = 22.7540917406293 | erot = 24.0485022563637 | epot = -219.45122924006 | etot = -172.648635243067 +956000 ekin = 23.6959292084454 | erot = 24.2542500120269 | epot = -219.324912206847 | etot = -171.374732986375 +957000 ekin = 24.5172263085672 | erot = 24.1459598029485 | epot = -219.163645858039 | etot = -170.500459746523 +958000 ekin = 25.8225599553336 | erot = 23.6654996104887 | epot = -219.159019217903 | etot = -169.670959652081 +959000 ekin = 26.8068645926446 | erot = 25.0211786091659 | epot = -219.23531458736 | etot = -167.40727138555 +960000 ekin = 26.5999695579089 | erot = 25.6266836486181 | epot = -219.112393893106 | etot = -166.885740686579 +961000 ekin = 27.0539782988757 | erot = 26.1135586378242 | epot = -218.901327623641 | etot = -165.733790686941 +962000 ekin = 27.3128371491059 | erot = 25.6398136135623 | epot = -218.716820658053 | etot = -165.764169895385 +963000 ekin = 27.5776608737564 | erot = 24.2328598021347 | epot = -218.565342926505 | etot = -166.754822250614 +964000 ekin = 28.434847779201 | erot = 23.0688699860552 | epot = -218.32159079768 | etot = -166.817873032424 +965000 ekin = 27.9989611524549 | erot = 21.1729542648574 | epot = -217.935512501719 | etot = -168.763597084407 +966000 ekin = 28.1906276758125 | erot = 19.7596499447264 | epot = -217.551246311047 | etot = -169.600968690508 +967000 ekin = 28.1299488148111 | erot = 19.7764414549918 | epot = -217.022765960343 | etot = -169.11637569054 +968000 ekin = 27.2553372938565 | erot = 18.6432061694697 | epot = -216.345481598031 | etot = -170.446938134704 +969000 ekin = 27.3975194660702 | erot = 16.7046773675797 | epot = -215.471813515321 | etot = -171.369616681671 +970000 ekin = 26.2092304427085 | erot = 16.6741476212952 | epot = -214.618004397777 | etot = -171.734626333774 +971000 ekin = 25.4753520862258 | erot = 16.4961256389214 | epot = -213.774217411075 | etot = -171.802739685927 +972000 ekin = 25.1338150886746 | erot = 17.5885931811208 | epot = -212.941007560394 | etot = -170.218599290598 +973000 ekin = 23.9980459819068 | erot = 19.2413290657419 | epot = -212.209972657659 | etot = -168.97059761001 +974000 ekin = 23.1991915243631 | erot = 20.5621498503079 | epot = -211.643302372093 | etot = -167.881960997422 +975000 ekin = 22.0936708905994 | erot = 23.8925799416044 | epot = -211.258183683576 | etot = -165.271932851372 +976000 ekin = 21.5284614810504 | erot = 24.4823848282085 | epot = -210.871321753255 | etot = -164.860475443996 +977000 ekin = 20.9102492410769 | erot = 21.693728956875 | epot = -210.421620122539 | etot = -167.817641924587 +978000 ekin = 20.5534455754244 | erot = 21.4137671023852 | epot = -210.104378292213 | etot = -168.137165614403 +979000 ekin = 20.4475545334837 | erot = 21.7023482062785 | epot = -209.997680361419 | etot = -167.847777621657 +980000 ekin = 20.0153051482561 | erot = 22.1641624026467 | epot = -209.89453747175 | etot = -167.715069920847 +981000 ekin = 19.2553377922842 | erot = 21.6998257958764 | epot = -209.890607062706 | etot = -168.935443474545 +982000 ekin = 19.3602504755725 | erot = 22.71183002751 | epot = -209.817363885782 | etot = -167.7452833827 +983000 ekin = 19.9918630693289 | erot = 23.202269542363 | epot = -209.824553681854 | etot = -166.630421070162 +984000 ekin = 20.2229931630647 | erot = 22.783376358611 | epot = -209.980959689712 | etot = -166.974590168037 +985000 ekin = 20.1271575518484 | erot = 25.8324951123609 | epot = -210.176274954526 | etot = -164.216622290317 +986000 ekin = 19.8065574143083 | erot = 25.7086232557777 | epot = -210.259482005916 | etot = -164.74430133583 +987000 ekin = 19.8241962308738 | erot = 27.3477557937439 | epot = -210.338061448385 | etot = -163.166109423767 +988000 ekin = 20.5802327460373 | erot = 26.5177798191887 | epot = -210.374636605805 | etot = -163.276624040579 +989000 ekin = 19.8243827036663 | erot = 25.0249543132842 | epot = -210.405555790817 | etot = -165.556218773867 +990000 ekin = 19.6784859521663 | erot = 25.0211614919117 | epot = -210.536148192301 | etot = -165.836500748223 +991000 ekin = 19.8800072497794 | erot = 23.9545983908763 | epot = -210.811356988255 | etot = -166.976751347599 +992000 ekin = 19.9500698690931 | erot = 23.5129947805019 | epot = -211.184932089162 | etot = -167.721867439567 +993000 ekin = 18.937341089784 | erot = 23.1942485295875 | epot = -211.832628892927 | etot = -169.701039273555 +994000 ekin = 19.0566139838972 | erot = 23.5902607657524 | epot = -212.751294519113 | etot = -170.104419769464 +995000 ekin = 19.600538964917 | erot = 24.2017471939332 | epot = -213.671202895863 | etot = -169.868916737012 +996000 ekin = 20.3648160827738 | erot = 24.5056692824139 | epot = -214.567571801734 | etot = -169.697086436546 +997000 ekin = 20.6784197154575 | erot = 22.6383548571427 | epot = -215.397393210187 | etot = -172.080618637587 +998000 ekin = 21.27338897749 | erot = 21.4812766210868 | epot = -216.126312680602 | etot = -173.371647082025 +999000 ekin = 22.1968344281123 | erot = 22.7999859685056 | epot = -216.784980184639 | etot = -171.788159788021 +1000000 ekin = 22.6406306102505 | erot = 22.5936369544571 | epot = -217.43832313152 | etot = -172.204055566812 + 1000000 303.8185 -221.63969 4.201369 -194.79769 -0.0039208577 39304000 +Loop time of 53.157 on 4 procs for 1000000 steps with 26 atoms + +Performance: 27.729 ns/day, 0.866 hours/ns, 18812.191 timesteps/s, 489.117 katom-step/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 | 17.443 | 25.085 | 41.565 | 193.9 | 47.19 +Bond | 0.47799 | 0.65467 | 0.81319 | 18.1 | 1.23 +Neigh | 0.014771 | 0.014974 | 0.015145 | 0.1 | 0.03 +Comm | 7.0561 | 24.213 | 31.359 | 204.1 | 45.55 +Output | 0.12434 | 0.14455 | 0.15308 | 3.1 | 0.27 +Modify | 1.8662 | 2.4548 | 3.0502 | 36.3 | 4.62 +Other | | 0.5899 | | | 1.11 + +Nlocal: 6.5 ave 10 max 3 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 19.5 ave 23 max 16 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 75.25 ave 182 max 25 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 ... +Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:53 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/data.duplex2 new file mode 100644 index 0000000000..78a6fdd51a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.224492277936935 -5.6003990662830665 3.072035980595378 1 1 1.0016462505133576 0 0 0 +2 2 -3.855482258589815 -8.54410812515585 6.182955020430966 1 1 1.0016462505133576 0 0 0 +3 3 -0.8418698080395857 -10.56041032511679 9.10967975032824 1 1 1.0016462505133576 0 0 0 +4 4 2.502394065492512 -10.715431837829685 12.145744722571814 1 1 1.0016462505133576 0 0 0 +5 1 5.355178690564601 -8.674171903962998 15.067785212133312 1 1 1.0016462505133576 0 0 0 +6 2 6.7305169669220595 -5.763569949980494 18.347908888941284 1 1 1.0016462505133576 0 0 0 +7 3 6.061219006086631 -3.4238594469157198 21.88758604427721 1 1 1.0016462505133576 0 0 0 +8 4 4.001186577913306 -2.576839632838177 26.12300846270287 1 1 1.0016462505133576 0 0 0 +9 1 3.454997351061381 -12.298079702286948 26.05718083554597 2 1 1.0016462505133576 0 0 0 +10 2 -0.2728181587270111 -11.028698363238112 23.169872406755868 2 1 1.0016462505133576 0 0 0 +11 3 -2.692868178466912 -7.73787195036868 20.549852065183913 2 1 1.0016462505133576 0 0 0 +12 4 -3.316857346830113 -4.145374554885233 17.08862230448963 2 1 1.0016462505133576 0 0 0 +13 1 -0.5308965342198838 -0.6095451431748122 13.28229291571604 3 1 1.0016462505133576 0 0 0 +14 2 1.5233668194980015 -0.46991432454420656 8.699204689407908 3 1 1.0016462505133576 0 0 0 +15 3 3.844548159551531 -2.026909836907328 5.074452450044903 3 1 1.0016462505133576 0 0 0 +16 4 4.325141724684425 -4.740799489595668 1.4104749932020408 3 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.00026896558742537556 0.00011298695236274073 0.001242364337461123 0.7538466533118467 -1.2587520584415195 -1.1163576881067447 +2 -0.00019946914535880285 0.0013465785184092233 -0.0009479872206420321 -0.13024003640483983 -0.5006975787807386 0.17048535791572514 +3 -0.0010377647810347322 -0.0006804774738725614 -0.000302697462953215 -0.15638545864527348 -0.2683843524758034 -0.6295604792026762 +4 -0.0011968051721949484 -0.002808404437492725 0.00016214368951061121 -0.7029471277015998 1.2169631204234201 1.42700472482703 +5 -0.0008046113463391788 -0.001142874812754601 -0.0006767129075723855 0.304218367349499 -0.4005571162913614 0.5710347488390389 +6 -0.00023475461149269044 0.000959484075931813 0.0007283860029089665 0.3921776444343422 -2.399417440979843 0.3950910265578085 +7 0.0002545632912247854 -0.00019202725318668095 -0.0007112078778547229 1.4800522749729792 1.8058703404340948 -0.5778414965351256 +8 0.0018887377488028885 -0.0002473511615838234 0.0008120520191337178 0.18841278062652408 0.3347372075847072 -0.5408605905745774 +9 0.0002452564077667799 0.00020601300929708606 6.1033299095680186e-05 0.13966147753401867 -0.0005390290197378453 0.6635632318913824 +10 0.000968244047328249 0.0005529827424647325 -0.00020224034557198784 -0.7235582069719148 -1.9412262416735993 -1.289806869224333 +11 -0.0017543321990246556 -0.000939796984860897 0.0018048542648271923 -1.5775475529872025 -2.0891633737315023 0.40142307521789933 +12 -0.0005934853675296159 0.001116191652783757 4.626275649966328e-05 -1.200961814632207 0.4371811217355096 0.43287366246768927 +13 -0.0007222905985558083 -0.0005767904238661645 0.0006648020330562531 -1.084763819731394 1.1718860080947717 0.2470159472481526 +14 0.0002573730178578412 -0.00182797610679242 -0.00033107273492769625 -0.510496177490122 0.29118940603730814 0.9195837620128926 +15 -0.0010092903785878923 0.0011654195253227475 4.0609661125969864e-05 -0.723803934131871 0.07956576746268508 -1.1413793944128399 +16 -0.0009587558806876301 -0.0004046946607553641 -0.0002343452641922075 0.07373406158203998 -1.3986322243084912 0.4617216556119086 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 9.999999997766462 9.999999997766462 9.999999997766462 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 9.999999997766462 9.999999997766462 9.999999997766462 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 9.999999997766462 9.999999997766462 9.999999997766462 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 9.999999997766462 9.999999997766462 9.999999997766462 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 9.999999997766462 9.999999997766462 9.999999997766462 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 9.999999997766462 9.999999997766462 9.999999997766462 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 9.999999997766462 9.999999997766462 9.999999997766462 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 9.999999997766462 9.999999997766462 9.999999997766462 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/in.duplex2 new file mode 100644 index 0000000000..6029ae601d --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/in.duplex2 @@ -0,0 +1,74 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.5 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 11.92337812042065 2.1295 6.482800913 +special_bonds lj 0 1 1 + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxrna2/stk seqdep ${T} 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 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 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 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 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 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 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 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 6.57330882442206 4.259 5.1108 3.57756 4.94044 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 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.1 new file mode 100644 index 0000000000..1368ee307a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.1 @@ -0,0 +1,1187 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.5 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + 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 = 0.009 seconds + +set atom * mass 315.8376 +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 * 11.92337812042065 2.1295 6.482800913 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxrna2/stk seqdep ${T} 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 300 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 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 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 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 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 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 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 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 6.57330882442206 4.259 5.1108 3.57756 4.94044 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 300 ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 300 0.5 1.02455 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, 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 36.640032409886274 (../comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 +Per MPI rank memory allocation (min/avg/max) = 7.592 | 7.592 | 7.592 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -69.627742 3.2447172 -50.262701 0.034084814 39304000 +1000 ekin = 16.3558183649387 | erot = 16.6323090455317 | epot = -66.5525771041996 | etot = -33.5644496937292 +2000 ekin = 16.6191649168148 | erot = 16.5684372137643 | epot = -66.7520518221218 | etot = -33.5644496915427 +3000 ekin = 16.9230904408655 | erot = 16.5204480451833 | epot = -67.0079881759689 | etot = -33.5644496899201 +4000 ekin = 17.2772162612592 | erot = 16.4986792932201 | epot = -67.3403452437718 | etot = -33.5644496892925 +5000 ekin = 17.6866959075726 | erot = 16.5050138456573 | epot = -67.7561594428213 | etot = -33.5644496895913 +6000 ekin = 18.1531343302965 | erot = 16.5325161302816 | epot = -68.2501001506517 | etot = -33.5644496900737 +7000 ekin = 18.6806534933141 | erot = 16.5738535187237 | epot = -68.818956701435 | etot = -33.5644496893973 +8000 ekin = 19.2766528199697 | erot = 16.626151587963 | epot = -69.4672540969566 | etot = -33.5644496890239 +9000 ekin = 19.946149039732 | erot = 16.690847598574 | epot = -70.2014463262322 | etot = -33.5644496879261 +10000 ekin = 20.6973181248475 | erot = 16.777296043853 | epot = -71.039063854855 | etot = -33.5644496861545 +11000 ekin = 21.5395226247921 | erot = 16.901420997199 | epot = -72.0053933083061 | etot = -33.564449686315 +12000 ekin = 22.4717498465051 | erot = 17.0791755563663 | epot = -73.1153750880499 | etot = -33.5644496851785 +13000 ekin = 23.493621609947 | erot = 17.3228520870333 | epot = -74.3809233816827 | etot = -33.5644496847025 +14000 ekin = 24.6044210071245 | erot = 17.6425688028836 | epot = -75.8114394947882 | etot = -33.56444968478 +15000 ekin = 25.7999389267744 | erot = 18.0453525578632 | epot = -77.4097411694883 | etot = -33.5644496848507 +16000 ekin = 27.0739775537122 | erot = 18.536114233291 | epot = -79.1745414730759 | etot = -33.5644496860726 +17000 ekin = 28.4119581304117 | erot = 19.1137262760957 | epot = -81.0901340949627 | etot = -33.5644496884552 +18000 ekin = 29.7909545183301 | erot = 19.7704759932753 | epot = -83.1258802031779 | etot = -33.5644496915724 +19000 ekin = 31.1831510307731 | erot = 20.4915974540493 | epot = -85.2391981805602 | etot = -33.5644496957377 +20000 ekin = 32.5560965367941 | erot = 21.2528351748732 | epot = -87.373381412572 | etot = -33.5644497009046 +21000 ekin = 33.8683309875658 | erot = 22.0156446407475 | epot = -89.4484253379449 | etot = -33.5644497096315 +22000 ekin = 35.0747510230856 | erot = 22.7306302808711 | epot = -91.3698310187507 | etot = -33.5644497147941 +23000 ekin = 36.1427935644225 | erot = 23.3543658008635 | epot = -93.0616090845418 | etot = -33.5644497192558 +24000 ekin = 37.0484240543208 | erot = 23.8536351256839 | epot = -94.4665089004153 | etot = -33.5644497204106 +25000 ekin = 37.7873483857424 | erot = 24.2156130941778 | epot = -95.567411199049 | etot = -33.5644497191288 +26000 ekin = 38.3695951222895 | erot = 24.4472028227108 | epot = -96.381247661283 | etot = -33.5644497162827 +27000 ekin = 38.814245199114 | erot = 24.569649643868 | epot = -96.948344555808 | etot = -33.564449712826 +28000 ekin = 39.1436511594776 | erot = 24.6108705414912 | epot = -97.318971410458 | etot = -33.5644497094892 +29000 ekin = 39.3799077053085 | erot = 24.5987493007987 | epot = -97.5431067127119 | etot = -33.5644497066047 +30000 ekin = 39.543718776792 | erot = 24.5572061990989 | epot = -97.6653746802846 | etot = -33.5644497043937 +31000 ekin = 39.6556538792218 | erot = 24.5025482878259 | epot = -97.7226518696589 | etot = -33.5644497026113 +32000 ekin = 39.7376908979138 | erot = 24.4447365565301 | epot = -97.7468771552206 | etot = -33.5644497007767 +33000 ekin = 39.8178410436032 | erot = 24.3917276701347 | epot = -97.7740184125893 | etot = -33.5644496988513 +34000 ekin = 39.9276187144877 | erot = 24.3494773308424 | epot = -97.8415457422145 | etot = -33.5644496968845 +35000 ekin = 40.0972017271435 | erot = 24.3220925820239 | epot = -97.9837440042528 | etot = -33.5644496950853 +36000 ekin = 40.3554758289771 | erot = 24.3121132861365 | epot = -98.2320388089549 | etot = -33.5644496938413 +37000 ekin = 40.725317224184 | erot = 24.3194531164605 | epot = -98.609220034252 | etot = -33.5644496936075 +38000 ekin = 41.218461457732 | erot = 24.3399425111004 | epot = -99.1228536635587 | etot = -33.5644496947263 +39000 ekin = 41.8315835745714 | erot = 24.3642621379406 | epot = -99.7602954097942 | etot = -33.5644496972823 +40000 ekin = 42.5444333388251 | erot = 24.3777906096196 | epot = -100.486673649663 | etot = -33.5644497012185 +41000 ekin = 43.3221534386109 | erot = 24.3619359806986 | epot = -101.248539124816 | etot = -33.5644497055066 +42000 ekin = 44.1232219530967 | erot = 24.2968159627003 | epot = -101.984487625365 | etot = -33.5644497095679 +43000 ekin = 44.9043008441337 | erot = 24.1647850477424 | epot = -102.633535604781 | etot = -33.5644497129045 +44000 ekin = 45.6258073685752 | erot = 23.953775477634 | epot = -103.144032561026 | etot = -33.5644497148168 +45000 ekin = 46.2557013508714 | erot = 23.6596129163789 | epot = -103.47976398388 | etot = -33.5644497166297 +46000 ekin = 46.7711396854557 | erot = 23.2746461161514 | epot = -103.610235519167 | etot = -33.5644497175602 +47000 ekin = 47.1576706465411 | erot = 22.7983985986745 | epot = -103.520518961436 | etot = -33.5644497162202 +48000 ekin = 47.4067411848222 | erot = 22.24189270691 | epot = -103.213083606728 | etot = -33.5644497149961 +49000 ekin = 47.5134307536666 | erot = 21.6212608371929 | epot = -102.699141303773 | etot = -33.5644497129138 +50000 ekin = 47.4750496002024 | erot = 20.9637753825411 | epot = -102.003274691403 | etot = -33.5644497086593 +51000 ekin = 47.2893433305646 | erot = 20.3140174296332 | epot = -101.16781046916 | etot = -33.5644497089623 +52000 ekin = 46.9527474071891 | erot = 19.68086855223 | epot = -100.198065668178 | etot = -33.5644497087592 +53000 ekin = 46.4669221029442 | erot = 19.0628634962126 | epot = -99.0942353064246 | etot = -33.5644497072679 +54000 ekin = 45.8347987943733 | erot = 18.4752794596827 | epot = -97.8745279599043 | etot = -33.5644497058483 +55000 ekin = 45.059031662863 | erot = 17.9341671577873 | epot = -96.5576485255764 | etot = -33.5644497049261 +56000 ekin = 44.1409291390452 | erot = 17.4520797326571 | epot = -95.1574585762239 | etot = -33.5644497045216 +57000 ekin = 43.0792908324212 | erot = 17.037334269452 | epot = -93.6810748066111 | etot = -33.5644497047379 +58000 ekin = 41.8704923540597 | erot = 16.6939394056073 | epot = -92.1288814650802 | etot = -33.5644497054133 +59000 ekin = 40.5509408803223 | erot = 16.4316140927959 | epot = -90.5470046657477 | etot = -33.5644496926295 +60000 ekin = 39.1975830612663 | erot = 16.2583411314114 | epot = -89.0203738856257 | etot = -33.5644496929479 +61000 ekin = 35.7114984384222 | erot = 15.7928074869524 | epot = -85.0687559055441 | etot = -33.5644499801694 +62000 ekin = 34.7372517507007 | erot = 15.809440909604 | epot = -84.1111427028021 | etot = -33.5644500424973 +63000 ekin = 35.8178089566977 | erot = 16.1653492511931 | epot = -85.5476088513045 | etot = -33.5644506434137 +64000 ekin = 34.869236370394 | erot = 16.1670101597177 | epot = -84.6006971860832 | etot = -33.5644506559716 +65000 ekin = 33.846449455543 | erot = 16.1402632189656 | epot = -83.5511633293454 | etot = -33.5644506548368 +66000 ekin = 32.7636419796955 | erot = 16.0751240440813 | epot = -82.4032166770506 | etot = -33.5644506532738 +67000 ekin = 31.6420680628872 | erot = 15.9705642956741 | epot = -81.1770830093356 | etot = -33.5644506507743 +68000 ekin = 30.5061166759946 | erot = 15.8342590047122 | epot = -79.9048263284351 | etot = -33.5644506477283 +69000 ekin = 29.3793899831114 | erot = 15.678409289176 | epot = -78.6222499180454 | etot = -33.564450645758 +70000 ekin = 28.284277797061 | erot = 15.5192251789805 | epot = -77.367953618708 | etot = -33.5644506426665 +71000 ekin = 27.2428007223107 | erot = 15.3775924468402 | epot = -76.1848438089708 | etot = -33.5644506398198 +72000 ekin = 26.2738583640461 | erot = 15.2738682128153 | epot = -75.1121772142973 | etot = -33.5644506374359 +73000 ekin = 25.3929266243307 | erot = 15.225238925301 | epot = -74.1826161852592 | etot = -33.5644506356275 +74000 ekin = 24.6118800235875 | erot = 15.2440811522995 | epot = -73.4204118109363 | etot = -33.5644506350493 +75000 ekin = 23.9285421197333 | erot = 15.2937064902868 | epot = -72.7866996078847 | etot = -33.5644509978647 +76000 ekin = 23.6014258497327 | erot = 14.5530249139084 | epot = -71.7189013877706 | etot = -33.5644506241296 +77000 ekin = 24.0021186681933 | erot = 14.66725562535 | epot = -72.2338249119969 | etot = -33.5644506184536 +78000 ekin = 23.7667117018407 | erot = 14.8821032755388 | epot = -72.2132655967916 | etot = -33.5644506194121 +79000 ekin = 23.6362408803388 | erot = 15.1573231058555 | epot = -72.3580146069914 | etot = -33.5644506207971 +80000 ekin = 23.6008292998118 | erot = 15.4801164769236 | epot = -72.6453963992449 | etot = -33.5644506225096 +81000 ekin = 23.6479278988449 | erot = 15.8366782045229 | epot = -73.0490567276759 | etot = -33.5644506243081 +82000 ekin = 23.7631958527379 | erot = 16.2135577483199 | epot = -73.5412042271318 | etot = -33.564450626074 +83000 ekin = 23.9313380513044 | erot = 16.5989137528036 | epot = -74.0947024318235 | etot = -33.5644506277155 +84000 ekin = 24.1405337461447 | erot = 16.9832739889227 | epot = -74.6882583637861 | etot = -33.5644506287187 +85000 ekin = 24.3851366362422 | erot = 17.3594190811811 | epot = -75.3090063475336 | etot = -33.5644506301102 +86000 ekin = 24.6499622429148 | erot = 17.7229731863063 | epot = -75.9373860604631 | etot = -33.5644506312419 +87000 ekin = 24.9195866966142 | erot = 18.0734917202568 | epot = -76.5575290489246 | etot = -33.5644506320536 +88000 ekin = 25.1793742014108 | erot = 18.4146339772126 | epot = -77.158458811171 | etot = -33.5644506325475 +89000 ekin = 25.4156568494618 | erot = 18.7539686693896 | epot = -77.7340761514978 | etot = -33.5644506326463 +90000 ekin = 25.609684003566 | erot = 19.1040901404673 | epot = -78.2782247770974 | etot = -33.564450633064 +91000 ekin = 25.7348417969789 | erot = 19.4865010462251 | epot = -78.7857934757922 | etot = -33.5644506325881 +92000 ekin = 25.7824117490226 | erot = 19.9168308436453 | epot = -79.2636932257737 | etot = -33.5644506331059 +93000 ekin = 25.7436484203098 | erot = 20.4015276208925 | epot = -79.7096266744475 | etot = -33.5644506332451 +94000 ekin = 25.610748739912 | erot = 20.9498819611228 | epot = -80.1250813342097 | etot = -33.564450633175 +95000 ekin = 25.3788454256151 | erot = 21.5718811146967 | epot = -80.5151771730825 | etot = -33.5644506327707 +96000 ekin = 25.0476635684712 | erot = 22.2778886106733 | epot = -80.8900028110714 | etot = -33.5644506319269 +97000 ekin = 24.6228037012614 | erot = 23.0785820232949 | epot = -81.2658363557903 | etot = -33.5644506312341 +98000 ekin = 24.116365030335 | erot = 23.980262455698 | epot = -81.6610781157446 | etot = -33.5644506297116 +99000 ekin = 23.5467601995519 | erot = 24.9897227937723 | epot = -82.1009336213321 | etot = -33.5644506280079 +100000 ekin = 22.9377076830261 | erot = 26.1125444287915 | epot = -82.6147027382494 | etot = -33.5644506264317 +101000 ekin = 22.3162402354139 | erot = 27.3495277986758 | epot = -83.2302186594579 | etot = -33.5644506253682 +102000 ekin = 21.7099673799574 | erot = 28.6941289887295 | epot = -83.9685469938778 | etot = -33.5644506251909 +103000 ekin = 21.1440927333159 | erot = 30.130413105192 | epot = -84.8389564646036 | etot = -33.5644506260957 +104000 ekin = 20.6390360732686 | erot = 31.6318076720637 | epot = -85.8352943737421 | etot = -33.5644506284097 +105000 ekin = 20.2097356178038 | erot = 33.1559511277913 | epot = -86.9301373769589 | etot = -33.5644506313638 +106000 ekin = 19.8659962936248 | erot = 34.6591523175119 | epot = -88.0895992442174 | etot = -33.5644506330807 +107000 ekin = 19.6196926152683 | erot = 36.100338989929 | epot = -89.2844822415662 | etot = -33.5644506363689 +108000 ekin = 19.4737764770476 | erot = 37.4404659123052 | epot = -90.4786930287931 | etot = -33.5644506394402 +109000 ekin = 19.4257211238038 | erot = 38.6395727467607 | epot = -91.629744515762 | etot = -33.5644506451975 +110000 ekin = 19.4643317381238 | erot = 39.6495422786812 | epot = -92.6783246653831 | etot = -33.5644506485781 +111000 ekin = 19.5812097010519 | erot = 40.4340503208693 | epot = -93.5797106732657 | etot = -33.5644506513445 +112000 ekin = 19.7688752467972 | erot = 40.9641614008033 | epot = -94.2974873012517 | etot = -33.5644506536512 +113000 ekin = 20.0199352606492 | erot = 41.223561768641 | epot = -94.8079476827741 | etot = -33.5644506534839 +114000 ekin = 20.3316783135505 | erot = 41.2208106095099 | epot = -95.1169395739246 | etot = -33.5644506508641 +115000 ekin = 20.7092934859859 | erot = 40.9902193450394 | epot = -95.2639634786059 | etot = -33.5644506475807 +116000 ekin = 21.1584070130099 | erot = 40.5711692188944 | epot = -95.2940268781066 | etot = -33.5644506462023 +117000 ekin = 21.6717401642325 | erot = 40.0068194492249 | epot = -95.2430102574753 | etot = -33.5644506440179 +118000 ekin = 22.2304498749719 | erot = 39.3449170917023 | epot = -95.1398176087352 | etot = -33.5644506420609 +119000 ekin = 22.8040322747547 | erot = 38.6279078104798 | epot = -94.9963907285559 | etot = -33.5644506433214 +120000 ekin = 23.3636455910815 | erot = 37.8733163419356 | epot = -94.801412577584 | etot = -33.564450644567 +121000 ekin = 23.888334247959 | erot = 37.0853024873726 | epot = -94.5380873807864 | etot = -33.5644506454549 +122000 ekin = 24.3628295450746 | erot = 36.261752125414 | epot = -94.1890323184781 | etot = -33.5644506479895 +123000 ekin = 24.7728939422985 | erot = 35.3896441641771 | epot = -93.7269887541641 | etot = -33.5644506476884 +124000 ekin = 25.1206142173508 | erot = 34.4655545655651 | epot = -93.1506194284814 | etot = -33.5644506455655 +125000 ekin = 25.4216604350097 | erot = 33.5035163209335 | epot = -92.4896273979244 | etot = -33.5644506419812 +126000 ekin = 25.6927735129491 | erot = 32.5281184075519 | epot = -91.785342561111 | etot = -33.56445064061 +127000 ekin = 25.9460883081172 | erot = 31.5650113724827 | epot = -91.0755503181662 | etot = -33.5644506375663 +128000 ekin = 26.1993872383141 | erot = 30.6366650539223 | epot = -90.4005029275325 | etot = -33.5644506352961 +129000 ekin = 26.4652741313034 | erot = 29.7610339508673 | epot = -89.7907587151 | etot = -33.5644506329293 +130000 ekin = 26.7486727551205 | erot = 28.9506137583613 | epot = -89.2637371464484 | etot = -33.5644506329667 +131000 ekin = 27.0469092029044 | erot = 28.2034442942497 | epot = -88.8148041302872 | etot = -33.5644506331331 +132000 ekin = 27.3542874865317 | erot = 27.5160813886976 | epot = -88.4348195084739 | etot = -33.5644506332445 +133000 ekin = 27.6627378161423 | erot = 26.8888107912285 | epot = -88.115999240573 | etot = -33.5644506332022 +134000 ekin = 27.9672923181963 | erot = 26.3214524159622 | epot = -87.8531953671591 | etot = -33.5644506330005 +135000 ekin = 28.2641150379083 | erot = 25.8141340320102 | epot = -87.6426997025991 | etot = -33.5644506326806 +136000 ekin = 28.5509978141388 | erot = 25.3673179322113 | epot = -87.4827663786189 | etot = -33.5644506322688 +137000 ekin = 28.825915909221 | erot = 24.9801644637638 | epot = -87.3705310053152 | etot = -33.5644506323304 +138000 ekin = 29.0842610649339 | erot = 24.6492546073933 | epot = -87.2979663044158 | etot = -33.5644506320886 +139000 ekin = 29.3272222877258 | erot = 24.3700782380065 | epot = -87.2617511574337 | etot = -33.5644506317014 +140000 ekin = 29.5579798491516 | erot = 24.1376580585779 | epot = -87.2600885391681 | etot = -33.5644506314386 +141000 ekin = 29.7799846346249 | erot = 23.9462429930569 | epot = -87.2906782589382 | etot = -33.5644506312564 +142000 ekin = 29.9959841884915 | erot = 23.7899704636026 | epot = -87.3504052833039 | etot = -33.5644506312098 +143000 ekin = 30.2070349127784 | erot = 23.6632996950641 | epot = -87.4347852391688 | etot = -33.5644506313262 +144000 ekin = 30.4118840029093 | erot = 23.5613798569338 | epot = -87.5377144914396 | etot = -33.5644506315964 +145000 ekin = 30.6068456872279 | erot = 23.4803656669067 | epot = -87.6516619861204 | etot = -33.5644506319858 +146000 ekin = 30.7861230778205 | erot = 23.4176420010718 | epot = -87.7682157113363 | etot = -33.564450632444 +147000 ekin = 30.9424364770385 | erot = 23.3719366394227 | epot = -87.8788237493778 | etot = -33.5644506329166 +148000 ekin = 31.0677916134912 | erot = 23.3433216080134 | epot = -87.9755638548586 | etot = -33.564450633354 +149000 ekin = 31.1542520331539 | erot = 23.3331254537123 | epot = -88.0518281205811 | etot = -33.5644506337149 +150000 ekin = 31.1946418128177 | erot = 23.3437996409507 | epot = -88.1028920877325 | etot = -33.5644506339642 +151000 ekin = 31.1838063839322 | erot = 23.3785936220168 | epot = -88.1268506397958 | etot = -33.5644506338469 +152000 ekin = 31.1202290278299 | erot = 23.4412183836703 | epot = -88.125898045246 | etot = -33.5644506337458 +153000 ekin = 31.0032553217637 | erot = 23.5372189789008 | epot = -88.1049249338467 | etot = -33.5644506331823 +154000 ekin = 30.8354559406746 | erot = 23.6729952126947 | epot = -88.072901786295 | etot = -33.5644506329257 +155000 ekin = 30.6186135870526 | erot = 23.8551009557647 | epot = -88.0381651751689 | etot = -33.5644506323515 +156000 ekin = 30.3571457582588 | erot = 24.0914721103742 | epot = -88.0130685002276 | etot = -33.5644506315946 +157000 ekin = 30.0574108500346 | erot = 24.3907046676056 | epot = -88.0125661484805 | etot = -33.5644506308403 +158000 ekin = 29.725675692331 | erot = 24.7625567196346 | epot = -88.0526830421764 | etot = -33.5644506302108 +159000 ekin = 29.3667041507893 | erot = 25.2124449846207 | epot = -88.1435997656297 | etot = -33.5644506302196 +160000 ekin = 28.9829375848235 | erot = 25.7406189361246 | epot = -88.2880071520098 | etot = -33.5644506310616 +161000 ekin = 28.5708031098605 | erot = 26.3449808633556 | epot = -88.4802346049489 | etot = -33.5644506317328 +162000 ekin = 28.1278607476035 | erot = 27.0188065006218 | epot = -88.7111178809852 | etot = -33.5644506327599 +163000 ekin = 27.6515523776407 | erot = 27.7508923428456 | epot = -88.9668953542076 | etot = -33.5644506337213 +164000 ekin = 27.1398166575402 | erot = 28.5265897115496 | epot = -89.2308570046128 | etot = -33.5644506355231 +165000 ekin = 26.5901801294065 | erot = 29.3236809534458 | epot = -89.478311720126 | etot = -33.5644506372737 +166000 ekin = 26.0027550423919 | erot = 30.1148491025849 | epot = -89.6820547838262 | etot = -33.5644506388494 +167000 ekin = 25.3815734826352 | erot = 30.8714146428653 | epot = -89.8174387656332 | etot = -33.5644506401327 +168000 ekin = 24.7338280126162 | erot = 31.5656853660149 | epot = -89.8639640196475 | etot = -33.5644506410165 +169000 ekin = 24.0691061638267 | erot = 32.1733410341194 | epot = -89.8068978394102 | etot = -33.5644506414641 +170000 ekin = 23.3986380903836 | erot = 32.6761770397884 | epot = -89.6392657713668 | etot = -33.5644506411948 +171000 ekin = 22.7350947047584 | erot = 33.0649339609198 | epot = -89.3644793058835 | etot = -33.5644506402053 +172000 ekin = 22.0927595064379 | erot = 33.3397459263013 | epot = -88.9969560711893 | etot = -33.5644506384501 +173000 ekin = 21.4881436133187 | erot = 33.5098602953101 | epot = -88.5624545444277 | etot = -33.5644506357989 +174000 ekin = 20.9424106184102 | erot = 33.5950638981363 | epot = -88.1019251458272 | etot = -33.5644506292807 +175000 ekin = 20.4887725385275 | erot = 33.6332952588425 | epot = -87.6865184248803 | etot = -33.5644506275103 +176000 ekin = 20.1459992745671 | erot = 33.6413286939806 | epot = -87.3517785947221 | etot = -33.5644506261744 +177000 ekin = 19.9273952403454 | erot = 33.6264319072445 | epot = -87.1182777732156 | etot = -33.5644506256257 +178000 ekin = 19.84052681153 | erot = 33.5862782738547 | epot = -86.9912557125122 | etot = -33.5644506271275 +179000 ekin = 19.8828425829422 | erot = 33.5043404166422 | epot = -86.9516336276486 | etot = -33.5644506280643 +180000 ekin = 20.0524881206256 | erot = 33.3671042345402 | epot = -86.9840429849155 | etot = -33.5644506297498 +181000 ekin = 20.3414841297343 | erot = 33.1581782006442 | epot = -87.0641129622508 | etot = -33.5644506318723 +182000 ekin = 20.7352057198233 | erot = 32.8612622822509 | epot = -87.1609186361483 | etot = -33.5644506340741 +183000 ekin = 21.2137106223656 | erot = 32.4647477949401 | epot = -87.2429090532129 | etot = -33.5644506359073 +184000 ekin = 21.753758772068 | erot = 31.9655803613331 | epot = -87.2837897705988 | etot = -33.5644506371977 +185000 ekin = 22.3286746031905 | erot = 31.370802203917 | epot = -87.2639274448021 | etot = -33.5644506376946 +186000 ekin = 22.9115100132914 | erot = 30.6990331536457 | epot = -87.1749938042645 | etot = -33.5644506373275 +187000 ekin = 23.4775030152646 | erot = 29.9792070479746 | epot = -87.0211606994591 | etot = -33.5644506362199 +188000 ekin = 24.0059463479979 | erot = 29.2469949106376 | epot = -86.8173918933481 | etot = -33.5644506347127 +189000 ekin = 24.4809955944256 | erot = 28.5392131436686 | epot = -86.5846593713985 | etot = -33.5644506333043 +190000 ekin = 24.8911658073154 | erot = 27.8871249849478 | epot = -86.3427414248055 | etot = -33.5644506325423 +191000 ekin = 25.2275609419593 | erot = 27.3101259966561 | epot = -86.1021375715933 | etot = -33.5644506329779 +192000 ekin = 25.4831011426815 | erot = 26.8121375634353 | epot = -85.8596893403699 | etot = -33.564450634253 +193000 ekin = 25.2930335715005 | erot = 26.6410891958414 | epot = -85.4985734034485 | etot = -33.5644506361066 +194000 ekin = 25.0352601614032 | erot = 26.6525265483622 | epot = -85.2522373921937 | etot = -33.5644506824282 +195000 ekin = 25.0363508840855 | erot = 26.2378500699517 | epot = -84.8386516236489 | etot = -33.5644506696116 +196000 ekin = 24.9648942549692 | erot = 25.78683024187 | epot = -84.3161751669041 | etot = -33.5644506700649 +197000 ekin = 24.820085073243 | erot = 25.3002719383723 | epot = -83.684807680623 | etot = -33.5644506690076 +198000 ekin = 24.617288458851 | erot = 24.7762496503728 | epot = -82.9579887758224 | etot = -33.5644506665986 +199000 ekin = 24.377048383026 | erot = 24.2259949153754 | epot = -82.1674939619447 | etot = -33.5644506635433 +200000 ekin = 24.1224360020296 | erot = 23.6691820640811 | epot = -81.3560687261525 | etot = -33.5644506600419 +201000 ekin = 23.8775516468454 | erot = 23.1291743985682 | epot = -80.5711767022417 | etot = -33.5644506568281 +202000 ekin = 23.6646103059715 | erot = 22.6276096876224 | epot = -79.8566706478819 | etot = -33.5644506542881 +203000 ekin = 23.5017139925529 | erot = 22.1809863327317 | epot = -79.2471509779019 | etot = -33.5644506526173 +204000 ekin = 23.4012931943585 | erot = 21.7992926193315 | epot = -78.7650364652111 | etot = -33.5644506515211 +205000 ekin = 23.3698442687714 | erot = 21.4883950765849 | epot = -78.4226899967129 | etot = -33.5644506513567 +206000 ekin = 23.4080277663789 | erot = 21.2503388252137 | epot = -78.2228172433636 | etot = -33.5644506517709 +207000 ekin = 23.510672424487 | erot = 21.0828853352428 | epot = -78.1580084122739 | etot = -33.564450652544 +208000 ekin = 23.6683534180495 | erot = 20.982792192542 | epot = -78.2155962640683 | etot = -33.5644506534769 +209000 ekin = 23.8319531636201 | erot = 20.8686960092813 | epot = -78.2650998050279 | etot = -33.5644506321265 +210000 ekin = 24.1634900876329 | erot = 20.8246815259854 | epot = -78.5526222834702 | etot = -33.5644506698519 +211000 ekin = 24.4545474928994 | erot = 20.8320949387436 | epot = -78.851093093408 | etot = -33.564450661765 +212000 ekin = 24.7210588846791 | erot = 20.8889178093565 | epot = -79.1744273565292 | etot = -33.5644506624935 +213000 ekin = 24.9762555918523 | erot = 20.9956570670851 | epot = -79.5363633251146 | etot = -33.5644506661772 +214000 ekin = 25.205483004635 | erot = 21.1345527593194 | epot = -79.904486430984 | etot = -33.5644506670296 +215000 ekin = 25.4055444850383 | erot = 21.2948000239929 | epot = -80.2647951765804 | etot = -33.5644506675491 +216000 ekin = 25.5773395549964 | erot = 21.4659469017795 | epot = -80.6077371248515 | etot = -33.5644506680756 +217000 ekin = 25.7224226233962 | erot = 21.6383314527683 | epot = -80.925204744665 | etot = -33.5644506685004 +218000 ekin = 25.8456307141035 | erot = 21.7996006617643 | epot = -81.2096820449061 | etot = -33.5644506690382 +219000 ekin = 25.952452354154 | erot = 21.9358336225146 | epot = -81.4527366463123 | etot = -33.5644506696437 +220000 ekin = 26.0480501371105 | erot = 22.0331400323315 | epot = -81.6456408394103 | etot = -33.5644506699683 +221000 ekin = 26.1377559920962 | erot = 22.0801399062532 | epot = -81.7823465685503 | etot = -33.5644506702008 +222000 ekin = 26.2262421156876 | erot = 22.0692633440645 | epot = -81.8599561297652 | etot = -33.5644506700131 +223000 ekin = 26.3184403630104 | erot = 21.9982474658179 | epot = -81.8811384982303 | etot = -33.564450669402 +224000 ekin = 26.4171271373366 | erot = 21.8710288815827 | epot = -81.8526066880995 | etot = -33.5644506691801 +225000 ekin = 26.5225389104573 | erot = 21.6965423523224 | epot = -81.7835319309186 | etot = -33.5644506681389 +226000 ekin = 26.7157923548661 | erot = 21.3119214437974 | epot = -81.5921644821821 | etot = -33.5644506835186 +227000 ekin = 27.2484396437667 | erot = 20.6374955150002 | epot = -81.4503858460625 | etot = -33.5644506872956 +228000 ekin = 27.5078528971351 | erot = 20.2748179574298 | epot = -81.3471215226841 | etot = -33.5644506681192 +229000 ekin = 27.631283055081 | erot = 19.9858964954828 | epot = -81.1816302175522 | etot = -33.5644506669884 +230000 ekin = 27.7676058404106 | erot = 19.7189438600699 | epot = -81.0510003675314 | etot = -33.5644506670509 +231000 ekin = 27.917189899564 | erot = 19.4851196432342 | epot = -80.9667602108556 | etot = -33.5644506680573 +232000 ekin = 28.075807909483 | erot = 19.2892055600532 | epot = -80.9294641380291 | etot = -33.5644506684929 +233000 ekin = 28.2354888581566 | erot = 19.1284398309955 | epot = -80.9283793559269 | etot = -33.5644506667748 +234000 ekin = 28.3953039485291 | erot = 19.0132859353528 | epot = -80.973040551359 | etot = -33.564450667477 +235000 ekin = 28.5569493494324 | erot = 18.9585387746561 | epot = -81.0799387921139 | etot = -33.5644506680254 +236000 ekin = 28.7166448189416 | erot = 18.9671002034007 | epot = -81.2481956904871 | etot = -33.5644506681447 +237000 ekin = 28.872502381955 | erot = 19.0433381874402 | epot = -81.4802912373653 | etot = -33.5644506679701 +238000 ekin = 29.0257746255756 | erot = 19.1916941122086 | epot = -81.7819194053224 | etot = -33.5644506675381 +239000 ekin = 29.1795842186668 | erot = 19.4168064167523 | epot = -82.1608413028715 | etot = -33.5644506674523 +240000 ekin = 29.3337146101792 | erot = 19.7090725309346 | epot = -82.6072378097604 | etot = -33.5644506686467 +241000 ekin = 29.4868078966917 | erot = 20.0596352267871 | epot = -83.1108937927889 | etot = -33.5644506693101 +242000 ekin = 29.6351003169272 | erot = 20.4605457842645 | epot = -83.6600967716849 | etot = -33.5644506704932 +243000 ekin = 29.8921802425096 | erot = 20.6958964400126 | epot = -84.1525273495103 | etot = -33.564450666988 +244000 ekin = 30.2594419587612 | erot = 20.9649617308285 | epot = -84.788854393917 | etot = -33.5644507043273 +245000 ekin = 30.3074620328552 | erot = 21.3089995007004 | epot = -85.1809122847552 | etot = -33.5644507511996 +246000 ekin = 30.6998172933386 | erot = 21.0861202554748 | epot = -85.3503880690327 | etot = -33.5644505202193 +247000 ekin = 31.265212405902 | erot = 21.7433599271637 | epot = -86.5730230769931 | etot = -33.5644507439274 +248000 ekin = 31.2039013197071 | erot = 22.3578318777868 | epot = -87.1261839419724 | etot = -33.5644507444785 +249000 ekin = 31.0628965882674 | erot = 22.9361503364564 | epot = -87.563497668308 | etot = -33.5644507435842 +250000 ekin = 30.8544219835531 | erot = 23.4738999845616 | epot = -87.8927727106375 | etot = -33.5644507425228 +251000 ekin = 30.5979929542296 | erot = 23.9732495372637 | epot = -88.1356932312788 | etot = -33.5644507397854 +252000 ekin = 30.3186084933056 | erot = 24.4470234326924 | epot = -88.3300826628224 | etot = -33.5644507368245 +253000 ekin = 30.041632868323 | erot = 24.9117142614227 | epot = -88.5177978639943 | etot = -33.5644507342486 +254000 ekin = 29.6651322242815 | erot = 25.3352238224839 | epot = -88.5648072260565 | etot = -33.5644511792912 +255000 ekin = 27.9972596305184 | erot = 25.343644566417 | epot = -86.9053550134241 | etot = -33.5644508164887 +256000 ekin = 27.4480536506913 | erot = 26.2038023386853 | epot = -87.216306790649 | etot = -33.5644508012725 +257000 ekin = 28.5107044680624 | erot = 27.5793602337782 | epot = -89.6545158780358 | etot = -33.5644511761952 +258000 ekin = 28.9485040029259 | erot = 27.9141399630899 | epot = -90.4270947739431 | etot = -33.5644508079274 +259000 ekin = 29.1923898091059 | erot = 28.2760336628035 | epot = -91.0328742825817 | etot = -33.5644508106723 +260000 ekin = 29.442065950707 | erot = 28.6795119902558 | epot = -91.6860287570451 | etot = -33.5644508160824 +261000 ekin = 29.6845039883856 | erot = 29.1068404636931 | epot = -92.3557952701953 | etot = -33.5644508181166 +262000 ekin = 29.8834680797666 | erot = 29.5461970802723 | epot = -92.9941159814128 | etot = -33.5644508213739 +263000 ekin = 30.015935190767 | erot = 29.964909738063 | epot = -93.545295753821 | etot = -33.5644508249909 +264000 ekin = 30.0524877647281 | erot = 30.3384906869061 | epot = -93.9554292801698 | etot = -33.5644508285355 +265000 ekin = 29.9659450397407 | erot = 30.6431999052832 | epot = -94.1735957766809 | etot = -33.564450831657 +266000 ekin = 29.7355380957518 | erot = 30.8554934502802 | epot = -94.1554823800682 | etot = -33.5644508340362 +267000 ekin = 29.350217253177 | erot = 30.9531552650149 | epot = -93.8678233536528 | etot = -33.564450835461 +268000 ekin = 28.8109215600445 | erot = 30.9159121160384 | epot = -93.2912845119314 | etot = -33.5644508358484 +269000 ekin = 28.131229902636 | erot = 30.7258800106364 | epot = -92.4215607498827 | etot = -33.5644508366102 +270000 ekin = 27.3365120331628 | erot = 30.3685462542785 | epot = -91.26950914197 | etot = -33.5644508545286 +271000 ekin = 26.4621552466787 | erot = 29.8348321072734 | epot = -89.8614382055512 | etot = -33.5644508515991 +272000 ekin = 25.5514537841055 | erot = 29.123871510934 | epot = -88.2397761425329 | etot = -33.5644508474934 +273000 ekin = 24.6528090193024 | erot = 28.2453291639207 | epot = -86.4625890256565 | etot = -33.5644508424334 +274000 ekin = 23.8212346502742 | erot = 27.2200000603037 | epot = -84.6056855414942 | etot = -33.5644508309163 +275000 ekin = 22.9729777889705 | erot = 26.0804823635512 | epot = -82.6179111121121 | etot = -33.5644509595905 +276000 ekin = 22.0549791971374 | erot = 24.8883860441513 | epot = -80.5078160553758 | etot = -33.5644508140871 +277000 ekin = 22.291845448694 | erot = 23.6844629884807 | epot = -79.540759443928 | etot = -33.5644510067533 +278000 ekin = 22.2933944834771 | erot = 22.3796695906392 | epot = -78.2375149019929 | etot = -33.5644508278766 +279000 ekin = 22.3659748250016 | erot = 21.1183819743967 | epot = -77.0488076287097 | etot = -33.5644508293114 +280000 ekin = 22.5183002078625 | erot = 19.9334324614308 | epot = -76.0161834966431 | etot = -33.5644508273498 +281000 ekin = 22.7529481191411 | erot = 18.8478601493348 | epot = -75.1652590940351 | etot = -33.5644508255591 +282000 ekin = 23.0795879184867 | erot = 17.8776966475211 | epot = -74.5217353872447 | etot = -33.564450821237 +283000 ekin = 23.5210121271307 | erot = 17.0345324476566 | epot = -74.1199953957228 | etot = -33.5644508209355 +284000 ekin = 24.07992475589 | erot = 16.3233784658841 | epot = -73.9677540517476 | etot = -33.5644508299736 +285000 ekin = 24.7785446246423 | erot = 15.7478244913642 | epot = -74.0908199422233 | etot = -33.5644508262167 +286000 ekin = 25.636838734536 | erot = 15.3047487827835 | epot = -74.5060383422483 | etot = -33.5644508249288 +287000 ekin = 26.6214548224706 | erot = 14.9922504829288 | epot = -75.1781561308958 | etot = -33.5644508254964 +288000 ekin = 27.7267158888572 | erot = 14.8012865017013 | epot = -76.0924532218297 | etot = -33.5644508312711 +289000 ekin = 28.8920167227279 | erot = 14.7169892845691 | epot = -77.1734568439386 | etot = -33.5644508366416 +290000 ekin = 30.0553666648387 | erot = 14.7251675417572 | epot = -78.3449850482589 | etot = -33.5644508416631 +291000 ekin = 31.1595769632387 | erot = 14.811929120259 | epot = -79.5359569290839 | etot = -33.5644508455862 +292000 ekin = 32.1608216689813 | erot = 14.9640713088845 | epot = -80.6893438261509 | etot = -33.564450848285 +293000 ekin = 33.0319319380177 | erot = 15.168173905447 | epot = -81.7645566935966 | etot = -33.5644508501319 +294000 ekin = 33.7599421346976 | erot = 15.4088106779812 | epot = -82.7332036642767 | etot = -33.5644508515979 +295000 ekin = 34.3413485939712 | erot = 15.667394334235 | epot = -83.5731937811218 | etot = -33.5644508529156 +296000 ekin = 34.7782829446776 | erot = 15.9229210434175 | epot = -84.26565484209 | etot = -33.5644508539949 +297000 ekin = 35.0767101392392 | erot = 16.1546669536439 | epot = -84.7958279474754 | etot = -33.5644508545923 +298000 ekin = 35.2457989813493 | erot = 16.3457320030339 | epot = -85.1559818389166 | etot = -33.5644508545334 +299000 ekin = 35.2970066855207 | erot = 16.4859983979522 | epot = -85.347455937312 | etot = -33.564450853839 +300000 ekin = 35.2422237261662 | erot = 16.5735941681655 | epot = -85.3802687470049 | etot = -33.5644508526733 +301000 ekin = 35.0916597610801 | erot = 16.6147820199824 | epot = -85.2708926322694 | etot = -33.5644508512069 +302000 ekin = 34.8528128910573 | erot = 16.6227287108408 | epot = -85.0399924514116 | etot = -33.5644508495135 +303000 ekin = 34.5312597670619 | erot = 16.6156181966414 | epot = -84.7113288113064 | etot = -33.5644508476031 +304000 ekin = 34.1313674341479 | erot = 16.6227567332271 | epot = -84.3185750111593 | etot = -33.5644508437843 +305000 ekin = 33.6571822643538 | erot = 16.6720234605616 | epot = -83.8936565670797 | etot = -33.5644508421643 +306000 ekin = 33.1151986332185 | erot = 16.7769746117161 | epot = -83.4566240858681 | etot = -33.5644508409335 +307000 ekin = 32.5134330702932 | erot = 16.9437629167783 | epot = -83.02164682739 | etot = -33.5644508403184 +308000 ekin = 31.8601474906921 | erot = 17.1694637372502 | epot = -82.5940620683754 | etot = -33.564450840433 +309000 ekin = 31.1628016434689 | erot = 17.4420089824522 | epot = -82.169261466886 | etot = -33.564450840965 +310000 ekin = 30.4284939703374 | erot = 17.7430091431839 | epot = -81.7359539560138 | etot = -33.5644508424925 +311000 ekin = 29.6636970637345 | erot = 18.0450727084457 | epot = -81.2732206157263 | etot = -33.5644508435461 +312000 ekin = 28.8763119838581 | erot = 18.3211026916569 | epot = -80.7618655199121 | etot = -33.5644508443971 +313000 ekin = 28.0757317032389 | erot = 18.5482322978723 | epot = -80.18841484566 | etot = -33.5644508445488 +314000 ekin = 27.2754576015478 | erot = 18.7102692133214 | epot = -79.5501776586848 | etot = -33.5644508438156 +315000 ekin = 26.492751287582 | erot = 18.8002978243514 | epot = -78.8574999542526 | etot = -33.5644508423192 +316000 ekin = 25.7476825207451 | erot = 18.8201859998617 | epot = -78.1323193609057 | etot = -33.5644508402989 +317000 ekin = 25.061490505917 | erot = 18.7788964667389 | epot = -77.4048378106934 | etot = -33.5644508380374 +318000 ekin = 24.4546904069621 | erot = 18.6903703700711 | epot = -76.70951161281 | etot = -33.5644508357768 +319000 ekin = 23.9454326767099 | erot = 18.5716676910327 | epot = -76.0815512014053 | etot = -33.5644508336627 +320000 ekin = 23.5484361619436 | erot = 18.4417359442066 | epot = -75.5546229378898 | etot = -33.5644508317396 +321000 ekin = 23.2745454667293 | erot = 18.3209670206422 | epot = -75.1599633173638 | etot = -33.5644508299923 +322000 ekin = 23.1307065451601 | erot = 18.2311244117378 | epot = -74.9262817853413 | etot = -33.5644508284434 +323000 ekin = 23.1199305196705 | erot = 18.1948729379475 | epot = -74.8792542848651 | etot = -33.5644508272471 +324000 ekin = 23.2402241372721 | erot = 18.2346442881315 | epot = -75.0393192521543 | etot = -33.5644508267507 +325000 ekin = 23.4710021373605 | erot = 18.3668956955574 | epot = -75.4023486642627 | etot = -33.5644508313448 +326000 ekin = 23.7795455091373 | erot = 18.5932769387736 | epot = -75.9372732824513 | etot = -33.5644508345405 +327000 ekin = 24.1343713309104 | erot = 18.9009306660405 | epot = -76.5997528364855 | etot = -33.5644508395347 +328000 ekin = 24.4953646019651 | erot = 19.2611055951325 | epot = -77.3209210429526 | etot = -33.564450845855 +329000 ekin = 24.8184483225885 | erot = 19.6309716495633 | epot = -78.0138708245784 | etot = -33.5644508524265 +330000 ekin = 25.064815357625 | erot = 19.9600875040515 | epot = -78.5893537191764 | etot = -33.5644508574999 +331000 ekin = 25.210138372085 | erot = 20.2008919381964 | epot = -78.9754811706065 | etot = -33.5644508603252 +332000 ekin = 25.2457706637465 | erot = 20.3248269292201 | epot = -79.1350484525863 | etot = -33.5644508596197 +333000 ekin = 25.1861890028038 | erot = 20.3296166390246 | epot = -79.0802564973891 | etot = -33.5644508555607 +334000 ekin = 25.0662190978875 | erot = 20.2399843242263 | epot = -78.8706542713047 | etot = -33.5644508491909 +335000 ekin = 24.9333683334916 | erot = 20.10098162188 | epot = -78.5988007973609 | etot = -33.5644508419894 +336000 ekin = 24.838111457398 | erot = 19.9670256543986 | epot = -78.3695879471494 | etot = -33.5644508353528 +337000 ekin = 24.8247545149941 | erot = 19.8908557634947 | epot = -78.2800611092981 | etot = -33.5644508308092 +338000 ekin = 24.9246805340852 | erot = 19.9088859975653 | epot = -78.3980173596517 | etot = -33.5644508280012 +339000 ekin = 25.1522743468773 | erot = 20.043365846553 | epot = -78.7600910207995 | etot = -33.5644508273693 +340000 ekin = 25.5040328013693 | erot = 20.306324357249 | epot = -79.3748079873049 | etot = -33.5644508286866 +341000 ekin = 25.9593882031618 | erot = 20.6972938179444 | epot = -80.2211328525995 | etot = -33.5644508314932 +342000 ekin = 26.4842114254738 | erot = 21.2060406180888 | epot = -81.2547028788679 | etot = -33.5644508353053 +343000 ekin = 27.0356929912357 | erot = 21.815327972342 | epot = -82.4154718031651 | etot = -33.5644508395875 +344000 ekin = 27.5676973344761 | erot = 22.5033872894512 | epot = -83.6355354677601 | etot = -33.5644508438328 +345000 ekin = 28.0359749646807 | erot = 23.2463366467675 | epot = -84.8467624590903 | etot = -33.5644508476421 +346000 ekin = 28.4026013552871 | erot = 24.0201112992161 | epot = -85.9871635052192 | etot = -33.564450850716 +347000 ekin = 28.6398915194528 | erot = 24.8020103746231 | epot = -87.0063527467572 | etot = -33.5644508526813 +348000 ekin = 28.7326075377482 | erot = 25.5714490942921 | epot = -87.8685074860267 | etot = -33.5644508539863 +349000 ekin = 28.6752584344036 | erot = 26.3100180841384 | epot = -88.549727373061 | etot = -33.564450854519 +350000 ekin = 28.4730637357079 | erot = 27.0009502159031 | epot = -89.038464806185 | etot = -33.564450854574 +351000 ekin = 28.1395378484453 | erot = 27.6270646736909 | epot = -89.3310533767997 | etot = -33.5644508546635 +352000 ekin = 27.692958073856 | erot = 28.1676652362281 | epot = -89.4250741653402 | etot = -33.5644508552561 +353000 ekin = 27.1526950366525 | erot = 28.5958100264823 | epot = -89.3129559196985 | etot = -33.5644508565636 +354000 ekin = 26.5365141387121 | erot = 28.8781341171817 | epot = -88.9790991141991 | etot = -33.5644508583052 +355000 ekin = 25.8598799836129 | erot = 28.9793031096872 | epot = -88.4036339528938 | etot = -33.5644508595937 +356000 ekin = 25.1375717946229 | erot = 28.8722956885124 | epot = -87.5743183424417 | etot = -33.5644508593064 +357000 ekin = 24.3868741548633 | erot = 28.5495289601074 | epot = -86.5008539716514 | etot = -33.5644508566807 +358000 ekin = 23.6300778926751 | erot = 28.0297879776407 | epot = -85.2243167221727 | etot = -33.5644508518569 +359000 ekin = 22.8939201469052 | erot = 27.355677035979 | epot = -83.8140480288444 | etot = -33.5644508459602 +360000 ekin = 22.206578007299 | erot = 26.5834479666855 | epot = -82.3544768140201 | etot = -33.5644508400356 +361000 ekin = 21.5986345635157 | erot = 25.7744654426823 | epot = -80.9375508370781 | etot = -33.5644508308802 +362000 ekin = 21.1083260621075 | erot = 24.989507840829 | epot = -79.6622847317925 | etot = -33.564450828856 +363000 ekin = 20.7375100619836 | erot = 24.2576398932737 | epot = -78.5596007834521 | etot = -33.5644508281948 +364000 ekin = 20.476003367975 | erot = 23.5946470163905 | epot = -77.635101212758 | etot = -33.5644508283926 +365000 ekin = 20.3079089893725 | erot = 23.009513896542 | epot = -76.8818737148766 | etot = -33.5644508289621 +366000 ekin = 20.2147979335995 | erot = 22.508371935773 | epot = -76.2876206988782 | etot = -33.5644508295058 +367000 ekin = 20.1786185360397 | erot = 22.0973297018217 | epot = -75.8403990676851 | etot = -33.5644508298237 +368000 ekin = 20.1837486799222 | erot = 21.7835270635243 | epot = -75.5317265733032 | etot = -33.5644508298567 +369000 ekin = 20.2182310118282 | erot = 21.574738818764 | epot = -75.3574206602716 | etot = -33.5644508296795 +370000 ekin = 20.2742556079065 | erot = 21.4781104693876 | epot = -75.3168169068296 | etot = -33.5644508295354 +371000 ekin = 20.3477066126427 | erot = 21.4982876398118 | epot = -75.4104450815928 | etot = -33.5644508291383 +372000 ekin = 20.4391769085492 | erot = 21.6370751258624 | epot = -75.6407028633193 | etot = -33.5644508289077 +373000 ekin = 20.5523906693865 | erot = 21.8921389377599 | epot = -76.0089804360328 | etot = -33.5644508288864 +374000 ekin = 20.6947607298497 | erot = 22.2561865203504 | epot = -76.5153980788613 | etot = -33.5644508286612 +375000 ekin = 20.8734352289465 | erot = 22.7176361068345 | epot = -77.1555221652783 | etot = -33.5644508294973 +376000 ekin = 21.089493504449 | erot = 23.2620769848747 | epot = -77.9160213199094 | etot = -33.5644508305857 +377000 ekin = 21.3446674636834 | erot = 23.8720082855239 | epot = -78.7811265807323 | etot = -33.5644508315251 +378000 ekin = 21.64248542288 | erot = 24.5275644040167 | epot = -79.7345006597438 | etot = -33.5644508328471 +379000 ekin = 21.9906215820674 | erot = 25.2058289791334 | epot = -80.760901395464 | etot = -33.5644508342632 +380000 ekin = 22.3975872844685 | erot = 25.8799316875408 | epot = -81.8419698098752 | etot = -33.5644508378659 +381000 ekin = 22.8474625363943 | erot = 26.5196756829191 | epot = -82.9315890607488 | etot = -33.5644508414354 +382000 ekin = 23.3214968284424 | erot = 27.0935868814443 | epot = -83.9795345552253 | etot = -33.5644508453386 +383000 ekin = 23.7989486472446 | erot = 27.5682880226977 | epot = -84.9316875190629 | etot = -33.5644508491206 +384000 ekin = 24.2602946690265 | erot = 27.9101784190738 | epot = -85.7349239404018 | etot = -33.5644508523015 +385000 ekin = 24.6909701694311 | erot = 28.0892515731128 | epot = -86.3446725966466 | etot = -33.5644508541027 +386000 ekin = 25.0758089633983 | erot = 28.0812872789257 | epot = -86.7215471012156 | etot = -33.5644508588916 +387000 ekin = 25.3886917944075 | erot = 27.8683599140167 | epot = -86.8215025662873 | etot = -33.5644508578631 +388000 ekin = 25.6321888108903 | erot = 27.4567876604955 | epot = -86.6534273266304 | etot = -33.5644508552446 +389000 ekin = 25.8173007945516 | erot = 26.8690369422729 | epot = -86.2507885889323 | etot = -33.5644508521078 +390000 ekin = 25.9562629244357 | erot = 26.1386991559259 | epot = -85.6594129285287 | etot = -33.5644508481671 +391000 ekin = 26.0625510048269 | erot = 25.3050096521924 | epot = -84.9320115015289 | etot = -33.5644508445096 +392000 ekin = 26.1477279258622 | erot = 24.4077754077168 | epot = -84.1199541750021 | etot = -33.5644508414231 +393000 ekin = 26.2207009126332 | erot = 23.4862823971765 | epot = -83.2714341487272 | etot = -33.5644508389175 +394000 ekin = 26.2880235523287 | erot = 22.5776047859249 | epot = -82.4300791763575 | etot = -33.5644508381039 +395000 ekin = 26.3461327830984 | erot = 21.6992206106144 | epot = -81.6098042311068 | etot = -33.564450837394 +396000 ekin = 26.3925769143903 | erot = 20.8648963380663 | epot = -80.8219240890407 | etot = -33.5644508365841 +397000 ekin = 26.428035758933 | erot = 20.0875980485209 | epot = -80.0800846430096 | etot = -33.5644508355556 +398000 ekin = 26.456826416021 | erot = 19.3805747697538 | epot = -79.4018520200386 | etot = -33.5644508342638 +399000 ekin = 26.486391084066 | erot = 18.7576183807505 | epot = -78.8084602983018 | etot = -33.5644508334853 +400000 ekin = 26.5240355653678 | erot = 18.2309165845048 | epot = -78.3194029820227 | etot = -33.5644508321501 +401000 ekin = 26.5785515874793 | erot = 17.8133011772033 | epot = -77.9563035960443 | etot = -33.5644508313617 +402000 ekin = 26.6553316875252 | erot = 17.514632436928 | epot = -77.734414956193 | etot = -33.5644508317398 +403000 ekin = 26.7508441445099 | erot = 17.3369800813554 | epot = -77.652275059838 | etot = -33.5644508339727 +404000 ekin = 26.847889984788 | erot = 17.2703664407998 | epot = -77.6827072638883 | etot = -33.5644508383005 +405000 ekin = 26.913648151536 | erot = 17.2906409832311 | epot = -77.7687399796104 | etot = -33.5644508448433 +406000 ekin = 26.902674398225 | erot = 17.3519919760325 | epot = -77.8191172252429 | etot = -33.5644508509854 +407000 ekin = 26.7697793194821 | erot = 17.4151352557073 | epot = -77.7493654299019 | etot = -33.5644508547125 +408000 ekin = 26.4852107134516 | erot = 17.4599310842078 | epot = -77.5095926523416 | etot = -33.5644508546822 +409000 ekin = 26.0447937750069 | erot = 17.489715636437 | epot = -77.0989602629569 | etot = -33.5644508515129 +410000 ekin = 25.4686689668068 | erot = 17.525308599665 | epot = -76.5584284134685 | etot = -33.5644508469967 +411000 ekin = 24.7901856107123 | erot = 17.5925678630378 | epot = -75.9472043167211 | etot = -33.5644508429709 +412000 ekin = 24.0429450725907 | erot = 17.7112262982761 | epot = -75.3186222112118 | etot = -33.5644508403449 +413000 ekin = 23.2530709445256 | erot = 17.8904894596477 | epot = -74.7080112432066 | etot = -33.5644508390334 +414000 ekin = 22.4380957573478 | erot = 18.1309089877695 | epot = -74.1334555836572 | etot = -33.5644508385398 +415000 ekin = 21.6095002976116 | erot = 18.4284521142751 | epot = -73.602403250255 | etot = -33.5644508383683 +416000 ekin = 20.7759703157875 | erot = 18.7780315269414 | epot = -73.1184526809263 | etot = -33.5644508381974 +417000 ekin = 19.9459219947443 | erot = 19.1754390641456 | epot = -72.6858118967654 | etot = -33.5644508378755 +418000 ekin = 19.1290603146812 | erot = 19.6178812354861 | epot = -72.3113923875162 | etot = -33.5644508373488 +419000 ekin = 18.337241174772 | erot = 20.1037315119174 | epot = -72.0054235233031 | etot = -33.5644508366137 +420000 ekin = 17.5848708568132 | erot = 20.6319495840779 | epot = -71.7812712766011 | etot = -33.56445083571 +421000 ekin = 16.8888669767983 | erot = 21.2012508779721 | epot = -71.654568689522 | etot = -33.5644508347516 +422000 ekin = 16.2680311854784 | erot = 21.8088345390476 | epot = -71.6413165584825 | etot = -33.5644508339565 +423000 ekin = 15.7416423467535 | erot = 22.4484657014465 | epot = -71.7545588818543 | etot = -33.5644508336543 +424000 ekin = 15.3271568811325 | erot = 23.1079611162026 | epot = -71.9995688315969 | etot = -33.5644508342617 +425000 ekin = 15.0370245443348 | erot = 23.7664993128454 | epot = -72.3679746933972 | etot = -33.564450836217 +426000 ekin = 14.8748792453187 | erot = 24.3924933231442 | epot = -72.8318234082976 | etot = -33.5644508398346 +427000 ekin = 14.832039809902 | erot = 24.9432466995696 | epot = -73.3397373544821 | etot = -33.5644508450105 +428000 ekin = 14.8863924965724 | erot = 25.3682827941945 | epot = -73.8191261416202 | etot = -33.5644508508533 +429000 ekin = 15.0062259695096 | erot = 25.6182665544711 | epot = -74.1889433796231 | etot = -33.5644508556425 +430000 ekin = 15.1595389321706 | erot = 25.6590201133014 | epot = -74.3830099029893 | etot = -33.5644508575173 +431000 ekin = 15.3249133699301 | erot = 25.4851984008896 | epot = -74.3745626264541 | etot = -33.5644508556344 +432000 ekin = 15.4974987577291 | erot = 25.1253113466907 | epot = -74.1872609551818 | etot = -33.564450850762 +433000 ekin = 15.6867402477113 | erot = 24.6339851579825 | epot = -73.8851762504141 | etot = -33.5644508447203 +434000 ekin = 15.9084789524794 | erot = 24.0759117528502 | epot = -73.5488415445721 | etot = -33.5644508392426 +435000 ekin = 16.1769022059295 | erot = 23.5103596607615 | epot = -73.2517127019844 | etot = -33.5644508352934 +436000 ekin = 16.4997173059121 | erot = 22.982276516596 | epot = -73.0464446556282 | etot = -33.5644508331201 +437000 ekin = 16.8769806267692 | erot = 22.5199344326914 | epot = -72.9613658918858 | etot = -33.5644508324252 +438000 ekin = 17.3021259571189 | erot = 22.1372453982692 | epot = -73.0038221882045 | etot = -33.5644508328165 +439000 ekin = 17.7637229038904 | erot = 21.8373393625555 | epot = -73.1655131003915 | etot = -33.5644508339456 +440000 ekin = 18.2471223979642 | erot = 21.6157595595105 | epot = -73.4273327930288 | etot = -33.5644508355542 +441000 ekin = 18.7357201395202 | erot = 21.4628710845264 | epot = -73.7630420615274 | etot = -33.5644508374808 +442000 ekin = 19.2118878212758 | erot = 21.3654515420967 | epot = -74.1417902029639 | etot = -33.5644508395913 +443000 ekin = 19.6577318124847 | erot = 21.3079015376766 | epot = -74.53008419193 | etot = -33.5644508417687 +444000 ekin = 20.0558238633514 | erot = 21.2733344148632 | epot = -74.8936091221088 | etot = -33.5644508438943 +445000 ekin = 20.3899893912765 | erot = 21.2445884062657 | epot = -75.1990286433742 | etot = -33.564450845832 +446000 ekin = 20.6461236044623 | erot = 21.2052857367731 | epot = -75.4158601887455 | etot = -33.5644508475101 +447000 ekin = 20.8131102288242 | erot = 21.1405154512163 | epot = -75.5180765281394 | etot = -33.5644508480989 +448000 ekin = 20.8836321566285 | erot = 21.0415726580739 | epot = -75.4896556637134 | etot = -33.564450849011 +449000 ekin = 20.8549766397521 | erot = 20.9006105485552 | epot = -75.3200380377527 | etot = -33.5644508494454 +450000 ekin = 20.7289995990038 | erot = 20.7094982244637 | epot = -75.0029486728388 | etot = -33.5644508493713 +451000 ekin = 20.5121237021944 | erot = 20.4634057687326 | epot = -74.5399803196977 | etot = -33.5644508487708 +452000 ekin = 20.2152499009175 | erot = 20.1611428754593 | epot = -73.9408436240171 | etot = -33.5644508476403 +453000 ekin = 19.8534700766569 | erot = 19.8054562088314 | epot = -73.2233771314871 | etot = -33.5644508459988 +454000 ekin = 19.4456214293028 | erot = 19.4031472753521 | epot = -72.4132195485558 | etot = -33.5644508439009 +455000 ekin = 19.013720522958 | erot = 18.9648723131976 | epot = -71.5430436775731 | etot = -33.5644508414174 +456000 ekin = 18.5823093301098 | erot = 18.5046119868785 | epot = -70.6513721556565 | etot = -33.5644508386682 +457000 ekin = 18.1775784950835 | erot = 18.0385547552667 | epot = -69.78058408621 | etot = -33.5644508358598 +458000 ekin = 17.8262193053526 | erot = 17.5834820270548 | epot = -68.9741521653779 | etot = -33.5644508329705 +459000 ekin = 17.5544328315452 | erot = 17.1574115033618 | epot = -68.2762951652654 | etot = -33.5644508303584 +460000 ekin = 17.3857834994296 | erot = 16.7769882364438 | epot = -67.7272225641225 | etot = -33.5644508282491 +461000 ekin = 17.3389537757626 | erot = 16.455973724737 | epot = -67.3593783273661 | etot = -33.5644508268665 +462000 ekin = 17.4254421541841 | erot = 16.2041333991817 | epot = -67.1940263797602 | etot = -33.5644508263943 +463000 ekin = 17.6475549838229 | erot = 16.0264214063364 | epot = -67.2384272171003 | etot = -33.564450826941 +464000 ekin = 17.9971528391881 | erot = 15.9226257283447 | epot = -67.4842293960243 | etot = -33.5644508284914 +465000 ekin = 18.4555654856042 | erot = 15.8876205732821 | epot = -67.9076368897882 | etot = -33.5644508309019 +466000 ekin = 18.994833816268 | erot = 15.9122553308001 | epot = -68.4715399809881 | etot = -33.56445083392 +467000 ekin = 19.5800987880665 | erot = 15.9847161184822 | epot = -69.1292657437925 | etot = -33.5644508372437 +468000 ekin = 20.1726645576357 | erot = 16.092033474867 | epot = -69.8291488730892 | etot = -33.5644508405865 +469000 ekin = 20.7331520539173 | erot = 16.2213910260308 | epot = -70.5189939236682 | etot = -33.5644508437201 +470000 ekin = 21.2242791251891 | erot = 16.3610502015494 | epot = -71.1497801732201 | etot = -33.5644508464816 +471000 ekin = 21.6130740295016 | erot = 16.5009517692281 | epot = -71.6784766474807 | etot = -33.5644508487511 +472000 ekin = 21.8725913830426 | erot = 16.6332178546314 | epot = -72.0702600880887 | etot = -33.5644508504148 +473000 ekin = 21.9833185471591 | erot = 16.7527436323979 | epot = -72.3005130309141 | etot = -33.5644508513571 +474000 ekin = 21.9344099206197 | erot = 16.8578720765084 | epot = -72.3567328486035 | etot = -33.5644508514753 +475000 ekin = 21.7247480854268 | erot = 16.9509439426178 | epot = -72.2401428787492 | etot = -33.5644508507046 +476000 ekin = 21.3637036554458 | erot = 17.0384540155613 | epot = -71.9666085200589 | etot = -33.5644508490518 +477000 ekin = 20.8713853163245 | erot = 17.1305938642667 | epot = -71.5664300271903 | etot = -33.5644508465991 +478000 ekin = 20.278105615873 | erot = 17.2401904856046 | epot = -71.0827469450555 | etot = -33.5644508435779 +479000 ekin = 19.6228148922665 | erot = 17.3807417056378 | epot = -70.568007438203 | etot = -33.5644508402987 +480000 ekin = 18.9501924820064 | erot = 17.5641098022629 | epot = -70.0787531214702 | etot = -33.5644508372009 +481000 ekin = 18.3063999207717 | erot = 17.7978626898958 | epot = -69.6687134454551 | etot = -33.5644508347876 +482000 ekin = 17.7338800308325 | erot = 18.0826185785594 | epot = -69.3809494429303 | etot = -33.5644508335384 +483000 ekin = 17.2661333869276 | erot = 18.4098565339483 | epot = -69.240440754661 | etot = -33.5644508337851 +484000 ekin = 16.9123469725788 | erot = 18.5839236849874 | epot = -69.0607216152016 | etot = -33.5644509576354 +485000 ekin = 17.2473052114824 | erot = 17.4463141951386 | epot = -68.2580700313457 | etot = -33.5644506247246 +486000 ekin = 18.3155143091698 | erot = 17.1832730976792 | epot = -69.0632384225994 | etot = -33.5644510157505 +487000 ekin = 18.1324826614411 | erot = 17.2801627137661 | epot = -68.97709615336 | etot = -33.5644507781527 +488000 ekin = 18.065066671032 | erot = 17.4264266856946 | epot = -69.0559441347504 | etot = -33.5644507780238 +489000 ekin = 18.1230207571896 | erot = 17.62013699274 | epot = -69.3076085290087 | etot = -33.5644507790791 +490000 ekin = 18.2959502060246 | erot = 17.8551924365762 | epot = -69.7155934233775 | etot = -33.5644507807768 +491000 ekin = 18.5602651979885 | erot = 18.1239992625185 | epot = -70.2487152439638 | etot = -33.5644507834568 +492000 ekin = 18.8855238698909 | erot = 18.4159985147992 | epot = -70.8659731703599 | etot = -33.5644507856698 +493000 ekin = 19.2395352565568 | erot = 18.728264479198 | epot = -71.5322505227183 | etot = -33.5644507869634 +494000 ekin = 19.5921246700955 | erot = 19.0689157919617 | epot = -72.2254912499723 | etot = -33.564450787915 +495000 ekin = 19.0728202093635 | erot = 18.9158482409358 | epot = -71.553118977483 | etot = -33.5644505271837 +496000 ekin = 19.8797920565295 | erot = 18.7380967908333 | epot = -72.1823393794609 | etot = -33.5644505320982 +497000 ekin = 21.3129327566087 | erot = 19.2208596910155 | epot = -74.0982428018017 | etot = -33.5644503541775 +498000 ekin = 21.3264694811286 | erot = 19.7980335585692 | epot = -74.6889533936585 | etot = -33.5644503539607 +499000 ekin = 21.2778907742156 | erot = 20.4793064458065 | epot = -75.3216475743002 | etot = -33.5644503542781 +500000 ekin = 21.1661916282903 | erot = 21.2581781223902 | epot = -75.988820105787 | etot = -33.5644503551065 +501000 ekin = 20.9926825375652 | erot = 22.1178388255783 | epot = -76.6749717195959 | etot = -33.5644503564525 +502000 ekin = 20.7610606941479 | erot = 23.0317414653473 | epot = -77.3572525175607 | etot = -33.5644503580655 +503000 ekin = 20.4798770188399 | erot = 23.9650377707536 | epot = -78.0093651497042 | etot = -33.5644503601106 +504000 ekin = 20.1546807719764 | erot = 24.8789199645846 | epot = -78.5980510989298 | etot = -33.5644503623688 +505000 ekin = 19.7897861052766 | erot = 25.7326258924132 | epot = -79.0868623624994 | etot = -33.5644503648096 +506000 ekin = 19.3875459003549 | erot = 26.4882337371013 | epot = -79.4402300038003 | etot = -33.564450366344 +507000 ekin = 18.9527707503713 | erot = 27.1161379584882 | epot = -79.6333590756734 | etot = -33.5644503668138 +508000 ekin = 18.4930541127617 | erot = 27.6003825990922 | epot = -79.6578870777478 | etot = -33.5644503658939 +509000 ekin = 18.0182547166152 | erot = 27.9414911095304 | epot = -79.5241961902308 | etot = -33.5644503640852 +510000 ekin = 17.5239659446583 | erot = 28.1499521523349 | epot = -79.2383684583427 | etot = -33.5644503613495 +511000 ekin = 17.0202767588224 | erot = 28.2490270330593 | epot = -78.8337541499512 | etot = -33.5644503580695 +512000 ekin = 16.5245718006517 | erot = 28.2698315419544 | epot = -78.3588536974674 | etot = -33.5644503548613 +513000 ekin = 16.0539184296555 | erot = 28.2435719405511 | epot = -77.8619407224233 | etot = -33.5644503522167 +514000 ekin = 15.6229539751463 | erot = 28.1963871950865 | epot = -77.3837915206358 | etot = -33.564450350403 +515000 ekin = 15.2424792420144 | erot = 28.1464443105655 | epot = -76.9533739021307 | etot = -33.5644503495508 +516000 ekin = 14.9188926056263 | erot = 28.102754035252 | epot = -76.5860969902898 | etot = -33.5644503494115 +517000 ekin = 14.6543809151572 | erot = 28.0678237290645 | epot = -76.286654994032 | etot = -33.5644503498102 +518000 ekin = 14.4476572455448 | erot = 28.0395642675265 | epot = -76.0516718635495 | etot = -33.5644503504781 +519000 ekin = 14.2950490439313 | erot = 28.0138489409074 | epot = -75.8733483359815 | etot = -33.5644503511427 +520000 ekin = 14.1917488336712 | erot = 27.9870813583917 | epot = -75.7432805436438 | etot = -33.564450351581 +521000 ekin = 14.1329830510129 | erot = 27.9581295478616 | epot = -75.6555629505529 | etot = -33.5644503516784 +522000 ekin = 14.1002586402904 | erot = 27.7732671764717 | epot = -75.4379761963452 | etot = -33.5644503795831 +523000 ekin = 14.1969588160089 | erot = 27.1027118580652 | epot = -74.8641209749246 | etot = -33.5644503008506 +524000 ekin = 14.7378402614501 | erot = 26.616408914504 | epot = -74.9186994724366 | etot = -33.5644502964825 +525000 ekin = 15.506867285083 | erot = 26.5883544533635 | epot = -75.6596721107952 | etot = -33.5644503723486 +526000 ekin = 15.8574449977295 | erot = 26.6724957238465 | epot = -76.0943910941999 | etot = -33.5644503726239 +527000 ekin = 16.0112069682755 | erot = 26.735509894999 | epot = -76.3111672365705 | etot = -33.5644503732961 +528000 ekin = 16.1641744091399 | erot = 26.794797881151 | epot = -76.5234226642097 | etot = -33.5644503739187 +529000 ekin = 16.3159009762014 | erot = 26.8380825380496 | epot = -76.7184338885631 | etot = -33.564450374312 +530000 ekin = 16.4667477211871 | erot = 26.8553312025443 | epot = -76.8865292981414 | etot = -33.5644503744099 +531000 ekin = 16.6177352356877 | erot = 26.8400251085783 | epot = -77.0222107185202 | etot = -33.5644503742542 +532000 ekin = 16.770215067808 | erot = 26.7891084873303 | epot = -77.1237739290464 | etot = -33.5644503739081 +533000 ekin = 16.9253640369286 | erot = 26.7024973873184 | epot = -77.1923117977069 | etot = -33.5644503734599 +534000 ekin = 17.083644786901 | erot = 26.5822176528864 | epot = -77.2303128128235 | etot = -33.5644503730361 +535000 ekin = 17.2444487917795 | erot = 26.4310079588738 | epot = -77.2399071233944 | etot = -33.5644503727411 +536000 ekin = 17.4060591056372 | erot = 26.2510049056998 | epot = -77.2215143839431 | etot = -33.5644503726061 +537000 ekin = 17.565899198427 | erot = 26.0431264908893 | epot = -77.1734760618753 | etot = -33.5644503725589 +538000 ekin = 17.7209415439151 | erot = 25.807444121848 | epot = -77.0928360383798 | etot = -33.5644503726168 +539000 ekin = 17.8681497081321 | erot = 25.5433035299374 | epot = -76.9759036107203 | etot = -33.5644503726507 +540000 ekin = 18.0048631565718 | erot = 25.2502517038857 | epot = -76.8195652330541 | etot = -33.5644503725966 +541000 ekin = 18.129064827171 | erot = 24.9288645877469 | epot = -76.6223797873357 | etot = -33.5644503724178 +542000 ekin = 18.2395164939016 | erot = 24.5811691615965 | epot = -76.3851360275838 | etot = -33.5644503720856 +543000 ekin = 18.3357700080052 | erot = 24.210846834268 | epot = -76.1110672139389 | etot = -33.5644503716657 +544000 ekin = 18.4180615073977 | erot = 23.8229131244208 | epot = -75.8054250029922 | etot = -33.5644503711738 +545000 ekin = 18.48709013 | erot = 23.4236993423704 | epot = -75.475239842524 | etot = -33.5644503701536 +546000 ekin = 18.5436104708162 | erot = 23.023272620427 | epot = -75.1313334610026 | etot = -33.5644503697594 +547000 ekin = 18.5881260728255 | erot = 22.6282216102247 | epot = -74.780798052539 | etot = -33.5644503694888 +548000 ekin = 18.6206521539779 | erot = 22.2431161969749 | epot = -74.4282187199115 | etot = -33.5644503689587 +549000 ekin = 18.6395328552822 | erot = 21.8731131587291 | epot = -74.0770963833356 | etot = -33.5644503693243 +550000 ekin = 18.6420012526372 | erot = 21.5194517195331 | epot = -73.7259033420982 | etot = -33.5644503699279 +551000 ekin = 18.6249210292856 | erot = 21.1784779028361 | epot = -73.3678493028498 | etot = -33.5644503707282 +552000 ekin = 18.5841928768992 | erot = 20.8452278495212 | epot = -72.9938710980166 | etot = -33.5644503715962 +553000 ekin = 18.515212705724 | erot = 20.5148731368217 | epot = -72.5945362148738 | etot = -33.5644503723281 +554000 ekin = 18.4136816909966 | erot = 20.1848933331084 | epot = -72.1630253967881 | etot = -33.5644503726831 +555000 ekin = 18.2766906401233 | erot = 19.857476932628 | epot = -71.6986179451961 | etot = -33.5644503724447 +556000 ekin = 18.1040115049041 | erot = 19.5406874735951 | epot = -71.20914935019 | etot = -33.5644503716908 +557000 ekin = 17.8992309647499 | erot = 19.2497226287959 | epot = -70.7134039634794 | etot = -33.5644503699335 +558000 ekin = 17.6705778374572 | erot = 19.0080857253366 | epot = -70.2431139302706 | etot = -33.5644503674768 +559000 ekin = 17.4315653927809 | erot = 18.8444628123191 | epot = -69.8404785695829 | etot = -33.5644503644829 +560000 ekin = 17.2006230348878 | erot = 18.7901643782654 | epot = -69.5552377744807 | etot = -33.5644503613275 +561000 ekin = 16.9995569160732 | erot = 18.8749610237664 | epot = -69.438968298262 | etot = -33.5644503584223 +562000 ekin = 16.8505251060201 | erot = 19.1232120100743 | epot = -69.538187472407 | etot = -33.5644503563126 +563000 ekin = 16.7718160200182 | erot = 19.5498137335684 | epot = -69.8860801091477 | etot = -33.5644503555612 +564000 ekin = 16.7730284254869 | erot = 20.1561760612857 | epot = -70.4936548437135 | etot = -33.564450356941 +565000 ekin = 16.8503463818591 | erot = 20.9261148982968 | epot = -71.3409116403028 | etot = -33.5644503601468 +566000 ekin = 16.9881817954648 | erot = 21.8252877510101 | epot = -72.3779199117371 | etot = -33.5644503652621 +567000 ekin = 17.1597730194767 | erot = 22.8021750341433 | epot = -73.5263984254872 | etot = -33.5644503718672 +568000 ekin = 17.3309908966704 | erot = 23.7909429898642 | epot = -74.6863842658269 | etot = -33.5644503792923 +569000 ekin = 17.4658946017947 | erot = 24.7167318453097 | epot = -75.7470768337898 | etot = -33.5644503866854 +570000 ekin = 17.5327796656957 | erot = 25.5030724456584 | epot = -76.6003025044407 | etot = -33.5644503930867 +571000 ekin = 17.5098280200956 | erot = 26.0808668137263 | epot = -77.1551452313793 | etot = -33.5644503975575 +572000 ekin = 17.3896134298641 | erot = 26.3976580231972 | epot = -77.3517218524132 | etot = -33.5644503993519 +573000 ekin = 17.1817696520727 | erot = 26.4252545062395 | epot = -77.1714745564325 | etot = -33.5644503981203 +574000 ekin = 16.9132012155478 | erot = 26.1636856780794 | epot = -76.6413372876784 | etot = -33.5644503940512 +575000 ekin = 16.6253831480204 | erot = 25.6401831359933 | epot = -75.8300166719201 | etot = -33.5644503879064 +576000 ekin = 16.380585448721 | erot = 24.9437607561783 | epot = -74.8887965737009 | etot = -33.5644503688016 +577000 ekin = 16.2309295888517 | erot = 24.1552332190076 | epot = -73.9506131738505 | etot = -33.5644503659912 +578000 ekin = 16.2003426792014 | erot = 23.2996785341935 | epot = -73.0644715774378 | etot = -33.5644503640429 +579000 ekin = 16.2983938260692 | erot = 22.403268564264 | epot = -72.2661127535552 | etot = -33.564450363222 +580000 ekin = 16.5164282817949 | erot = 21.4889399504527 | epot = -71.5698185979652 | etot = -33.5644503657176 +581000 ekin = 16.8294131729517 | erot = 20.5770732253488 | epot = -70.9709367638666 | etot = -33.5644503655661 +582000 ekin = 17.2014342865815 | erot = 19.7085617423075 | epot = -70.4744463947337 | etot = -33.5644503658447 +583000 ekin = 17.5894541379175 | erot = 18.9251667746001 | epot = -70.0790712786264 | etot = -33.5644503661089 +584000 ekin = 17.9521233670864 | erot = 18.2657373645481 | epot = -69.7823110977226 | etot = -33.5644503660881 +585000 ekin = 18.2577014583726 | erot = 17.7627566558239 | epot = -69.5849084798981 | etot = -33.5644503657016 +586000 ekin = 18.4890373219802 | erot = 17.4391816025382 | epot = -69.4926692894764 | etot = -33.564450364958 +587000 ekin = 18.6451700996557 | erot = 17.3070654479175 | epot = -69.5166859114532 | etot = -33.56445036388 +588000 ekin = 18.7400423388426 | erot = 17.3682960794591 | epot = -69.6727887808625 | etot = -33.5644503625608 +589000 ekin = 18.7988289995881 | erot = 17.6163757903826 | epot = -69.9796551512482 | etot = -33.5644503612775 +590000 ekin = 18.8521852512136 | erot = 18.0377077417099 | epot = -70.4543433534176 | etot = -33.5644503604942 +591000 ekin = 18.9335216734591 | erot = 18.6145318738827 | epot = -71.1125039068147 | etot = -33.5644503594728 +592000 ekin = 19.0736372367424 | erot = 19.3273958987853 | epot = -71.9654834959436 | etot = -33.5644503604159 +593000 ekin = 19.2836835998251 | erot = 20.1464047126482 | epot = -72.9945386752994 | etot = -33.5644503628261 +594000 ekin = 19.5596584182911 | erot = 21.034123237702 | epot = -74.1582320224138 | etot = -33.5644503664207 +595000 ekin = 19.8847224289421 | erot = 21.9477887878841 | epot = -75.3969615874945 | etot = -33.5644503706683 +596000 ekin = 20.2229995980596 | erot = 22.8321032481879 | epot = -76.6195532314308 | etot = -33.5644503851833 +597000 ekin = 20.5134057747578 | erot = 23.6125551263639 | epot = -77.690411290674 | etot = -33.5644503895523 +598000 ekin = 20.7238255187825 | erot = 24.2466753991533 | epot = -78.5349513101318 | etot = -33.564450392196 +599000 ekin = 20.8326105241634 | erot = 24.7094660562249 | epot = -79.1065269733091 | etot = -33.5644503929208 +600000 ekin = 20.8281928837872 | erot = 24.9942677730575 | epot = -79.3869110487785 | etot = -33.5644503919338 +601000 ekin = 20.7081769101586 | erot = 25.1108515584272 | epot = -79.3834788582876 | etot = -33.5644503897018 +602000 ekin = 20.4770754644872 | erot = 25.0812117067637 | epot = -79.1227375580319 | etot = -33.564450386781 +603000 ekin = 20.1436196145649 | erot = 24.9343592774281 | epot = -78.642429275663 | etot = -33.5644503836701 +604000 ekin = 19.718418586643 | erot = 24.7015463496202 | epot = -77.9844153169741 | etot = -33.5644503807109 +605000 ekin = 19.2123955084805 | erot = 24.4128183909086 | epot = -77.1896642774627 | etot = -33.5644503780737 +606000 ekin = 18.6360571568103 | erot = 24.0951290270779 | epot = -76.2956365596783 | etot = -33.5644503757901 +607000 ekin = 17.9994317315232 | erot = 23.7717793966555 | epot = -75.3356615019793 | etot = -33.5644503738006 +608000 ekin = 17.3124228754835 | erot = 23.4627525856982 | epot = -74.3396258331827 | etot = -33.5644503720009 +609000 ekin = 16.5853412867126 | erot = 23.1855122482213 | epot = -73.3353039052169 | etot = -33.5644503702829 +610000 ekin = 15.8294285552829 | erot = 22.9559130662675 | epot = -72.349791990107 | etot = -33.5644503685566 +611000 ekin = 15.0572484570073 | erot = 22.7889597209054 | epot = -71.4106585446845 | etot = -33.5644503667718 +612000 ekin = 14.2829782525896 | erot = 22.6991649599953 | epot = -70.5465935774999 | etot = -33.564450364915 +613000 ekin = 13.5233158608979 | erot = 22.7018063034666 | epot = -69.789572526273 | etot = -33.5644503619085 +614000 ekin = 12.7974443554635 | erot = 22.8128628324568 | epot = -69.1747575482518 | etot = -33.5644503603315 +615000 ekin = 12.1222485230176 | erot = 23.0409824260638 | epot = -68.727681308147 | etot = -33.5644503590656 +616000 ekin = 11.5143476716423 | erot = 23.3894333510186 | epot = -68.468231381177 | etot = -33.5644503585161 +617000 ekin = 10.9895105320919 | erot = 23.8529820645469 | epot = -68.4069429553071 | etot = -33.5644503586684 +618000 ekin = 10.562142737904 | erot = 24.4166592385434 | epot = -68.5432523362142 | etot = -33.5644503597668 +619000 ekin = 10.2447233169864 | erot = 25.053936124725 | epot = -68.8631098035728 | etot = -33.5644503618614 +620000 ekin = 10.0473729684105 | erot = 25.7263958146269 | epot = -69.3382191478437 | etot = -33.5644503648063 +621000 ekin = 9.97770919372447 | erot = 26.386029455057 | epot = -69.9281890170002 | etot = -33.5644503682187 +622000 ekin = 10.0410058298604 | erot = 26.9805251344677 | epot = -70.5859813358563 | etot = -33.5644503715282 +623000 ekin = 10.2405907653606 | erot = 27.4608678076243 | epot = -71.265908947125 | etot = -33.5644503741401 +624000 ekin = 10.5781077618222 | erot = 27.789174960281 | epot = -71.9317330977985 | etot = -33.5644503756953 +625000 ekin = 11.0534790507876 | erot = 27.9443540029372 | epot = -72.5622834297716 | etot = -33.5644503760469 +626000 ekin = 11.665023962676 | erot = 27.9236660630966 | epot = -73.153140401212 | etot = -33.5644503754394 +627000 ekin = 12.4090657095855 | erot = 27.7401487506199 | epot = -73.7136648344174 | etot = -33.564450374212 +628000 ekin = 13.2797303352362 | erot = 27.4180442687031 | epot = -74.2622249766746 | etot = -33.5644503727353 +629000 ekin = 14.2227247828091 | erot = 26.9288523650796 | epot = -74.716027794269 | etot = -33.5644506463803 +630000 ekin = 14.6371369670079 | erot = 25.6849986219067 | epot = -73.8865860644015 | etot = -33.5644504754868 +631000 ekin = 15.1932748253831 | erot = 24.8015291116418 | epot = -73.5592542941192 | etot = -33.5644503570943 +632000 ekin = 16.584223183011 | erot = 25.1927867331162 | epot = -75.341460399694 | etot = -33.5644504835668 +633000 ekin = 18.1129981078216 | erot = 25.8399990857076 | epot = -77.5174478439555 | etot = -33.5644506504263 +634000 ekin = 19.1483265856614 | erot = 25.7387528535892 | epot = -78.4515299890265 | etot = -33.564450549776 +635000 ekin = 20.1638306106813 | erot = 25.6154971447985 | epot = -79.3437783094146 | etot = -33.5644505539348 +636000 ekin = 21.1529452215294 | erot = 25.4927802223992 | epot = -80.2101760029174 | etot = -33.5644505589887 +637000 ekin = 22.076840414127 | erot = 25.3376757551748 | epot = -80.9789667330327 | etot = -33.5644505637309 +638000 ekin = 22.8998086513204 | erot = 25.1175243534268 | epot = -81.5817835716912 | etot = -33.564450566944 +639000 ekin = 23.5958452423371 | erot = 24.810324027069 | epot = -81.970619837404 | etot = -33.5644505679979 +640000 ekin = 24.1448393959509 | erot = 24.4104070773779 | epot = -82.1196970414061 | etot = -33.5644505680774 +641000 ekin = 24.5337741528747 | erot = 23.9290519069577 | epot = -82.0272766245586 | etot = -33.5644505647262 +642000 ekin = 24.7698696452211 | erot = 23.3958020412245 | epot = -81.7301222481214 | etot = -33.5644505616758 +643000 ekin = 24.8669267986387 | erot = 22.8392829406438 | epot = -81.270660298016 | etot = -33.5644505587335 +644000 ekin = 24.8431155056926 | erot = 22.2830723080152 | epot = -80.6906383699449 | etot = -33.5644505562371 +645000 ekin = 24.7193046979039 | erot = 21.7428697624476 | epot = -80.0266250145381 | etot = -33.5644505541866 +646000 ekin = 24.5180931827109 | erot = 21.2270132547761 | epot = -79.3095569899392 | etot = -33.5644505524521 +647000 ekin = 24.2628521130092 | erot = 20.7388201342314 | epot = -78.5661227982078 | etot = -33.5644505509672 +648000 ekin = 23.9761808135735 | erot = 20.2787945271196 | epot = -77.8194258904783 | etot = -33.5644505497851 +649000 ekin = 23.67787365498 | erot = 19.8458221792402 | epot = -77.0881463832164 | etot = -33.5644505489962 +650000 ekin = 23.3831896135476 | erot = 19.4375683304372 | epot = -76.3852084925965 | etot = -33.5644505486117 +651000 ekin = 23.1045251387838 | erot = 19.0455994386645 | epot = -75.714575126721 | etot = -33.5644505492727 +652000 ekin = 22.852554089729 | erot = 18.660058243978 | epot = -75.0770628826327 | etot = -33.5644505489257 +653000 ekin = 22.6343633028422 | erot = 18.2797742486811 | epot = -74.4785880997844 | etot = -33.5644505482611 +654000 ekin = 22.457706160496 | erot = 17.9066943677479 | epot = -73.9288510753647 | etot = -33.5644505471209 +655000 ekin = 22.3323244895908 | erot = 17.5466477598824 | epot = -73.4434227950449 | etot = -33.5644505455717 +656000 ekin = 22.2694639392795 | erot = 17.2090068009683 | epot = -73.0429212841433 | etot = -33.5644505438955 +657000 ekin = 22.2796962944035 | erot = 16.9050137475 | epot = -72.7491605844585 | etot = -33.564450542555 +658000 ekin = 22.3696390695847 | erot = 16.644764495761 | epot = -72.578854107433 | etot = -33.5644505420873 +659000 ekin = 22.538589477759 | erot = 16.4332539543396 | epot = -72.5362939750541 | etot = -33.5644505429556 +660000 ekin = 22.7761662587416 | erot = 16.2664693862647 | epot = -72.6070861903694 | etot = -33.5644505453631 +661000 ekin = 23.06230224551 | erot = 16.1290340508052 | epot = -72.7557868430349 | etot = -33.5644505467196 +662000 ekin = 23.3837240385233 | erot = 15.9907831586697 | epot = -72.9389579078995 | etot = -33.5644507107065 +663000 ekin = 23.0541480011267 | erot = 16.1177804885964 | epot = -72.7363790496029 | etot = -33.5644505598799 +664000 ekin = 22.9781515363897 | erot = 16.5698259347579 | epot = -73.1124281192206 | etot = -33.5644506480731 +665000 ekin = 23.374978691534 | erot = 16.4117827405633 | epot = -73.3512120004714 | etot = -33.5644505683742 +666000 ekin = 23.7239501856893 | erot = 16.0357448198421 | epot = -73.3241455722274 | etot = -33.5644505666959 +667000 ekin = 24.0215049450261 | erot = 15.6311856369932 | epot = -73.2171411449521 | etot = -33.5644505629329 +668000 ekin = 24.2720292277934 | erot = 15.2431977237525 | epot = -73.0796775108255 | etot = -33.5644505592796 +669000 ekin = 24.4823401844299 | erot = 14.9164487057863 | epot = -72.9632394465769 | etot = -33.5644505563607 +670000 ekin = 24.6591929169718 | erot = 14.6865199574777 | epot = -72.9101634287588 | etot = -33.5644505543093 +671000 ekin = 24.7891522546301 | erot = 14.5781166473157 | epot = -72.9317194579636 | etot = -33.5644505560177 +672000 ekin = 24.8512867496603 | erot = 14.6015183439962 | epot = -73.0172556489739 | etot = -33.5644505553173 +673000 ekin = 24.8569569355798 | erot = 14.7562217137542 | epot = -73.1776292039339 | etot = -33.5644505545999 +674000 ekin = 24.8222537580567 | erot = 15.0373554087232 | epot = -73.4240597206098 | etot = -33.5644505538298 +675000 ekin = 24.7663204260849 | erot = 15.437295119434 | epot = -73.7680660987755 | etot = -33.5644505532566 +676000 ekin = 24.707973141147 | erot = 15.9453732713287 | epot = -74.2177969658379 | etot = -33.5644505533623 +677000 ekin = 24.660603838739 | erot = 16.5455776357113 | epot = -74.7706320292609 | etot = -33.5644505548106 +678000 ekin = 24.6267378747401 | erot = 17.2129758015017 | epot = -75.4041642342705 | etot = -33.5644505580287 +679000 ekin = 24.5940505550725 | erot = 17.9117017662871 | epot = -76.07020288433 | etot = -33.5644505629703 +680000 ekin = 24.5356055096688 | erot = 18.5957689108381 | epot = -76.6958249893355 | etot = -33.5644505688286 +681000 ekin = 24.4156570895309 | erot = 19.2149559854727 | epot = -77.1950636491504 | etot = -33.5644505741468 +682000 ekin = 24.1989519849675 | erot = 19.7242966838354 | epot = -77.4876992464688 | etot = -33.564450577666 +683000 ekin = 23.8604728477913 | erot = 20.0938581667108 | epot = -77.5187815925336 | etot = -33.5644505780315 +684000 ekin = 23.3975557786275 | erot = 20.3180971806807 | epot = -77.2801035347717 | etot = -33.5644505754635 +685000 ekin = 22.8290459836148 | erot = 20.4129669387004 | epot = -76.80646349322 | etot = -33.5644505709048 +686000 ekin = 22.1833688822011 | erot = 20.3969948279682 | epot = -76.1448143063362 | etot = -33.5644505961669 +687000 ekin = 21.4529188815913 | erot = 20.156733845752 | epot = -75.1741032924797 | etot = -33.5644505651364 +688000 ekin = 20.8420414151281 | erot = 19.8330340922101 | epot = -74.2395260487824 | etot = -33.5644505414442 +689000 ekin = 20.4850454817099 | erot = 19.6177759053663 | epot = -73.6672719440564 | etot = -33.5644505569803 +690000 ekin = 20.2236705266713 | erot = 19.4736760202794 | epot = -73.2617971242667 | etot = -33.564450577316 +691000 ekin = 19.9277329712649 | erot = 19.3525548964651 | epot = -72.8447384060534 | etot = -33.5644505383235 +692000 ekin = 19.7615779525566 | erot = 19.3271485933787 | epot = -72.6531770837385 | etot = -33.5644505378033 +693000 ekin = 19.7317397129722 | erot = 19.4147876345959 | epot = -72.7109778863946 | etot = -33.5644505388264 +694000 ekin = 19.8186070325243 | erot = 19.6208277624943 | epot = -73.0038853362896 | etot = -33.564450541271 +695000 ekin = 19.9894250231729 | erot = 19.9418771486032 | epot = -73.4957527165321 | etot = -33.564450544756 +696000 ekin = 20.2029739946799 | erot = 20.3669312876596 | epot = -74.1343558309875 | etot = -33.564450548648 +697000 ekin = 20.4154400731731 | erot = 20.8809193025054 | epot = -74.8608099281222 | etot = -33.5644505524438 +698000 ekin = 20.586206730696 | erot = 21.4669039267717 | epot = -75.6175612131891 | etot = -33.5644505557214 +699000 ekin = 20.6825995319384 | erot = 22.1076466775274 | epot = -76.3546967677076 | etot = -33.5644505582417 +700000 ekin = 20.6830084845855 | erot = 22.7863311628684 | epot = -77.0337902073835 | etot = -33.5644505599297 +701000 ekin = 20.5781931485901 | erot = 23.4865818275485 | epot = -77.6292255369506 | etot = -33.564450560812 +702000 ekin = 20.371075430213 | erot = 24.1923776502136 | epot = -78.1279036413659 | etot = -33.5644505609394 +703000 ekin = 20.0753347573217 | erot = 24.8884672573789 | epot = -78.5282525750727 | etot = -33.5644505603721 +704000 ekin = 19.7130379606064 | erot = 25.5614200071491 | epot = -78.8389085269638 | etot = -33.5644505592083 +705000 ekin = 19.3114467594506 | erot = 26.2008176331446 | epot = -79.0767149502457 | etot = -33.5644505576504 +706000 ekin = 18.8991937909467 | erot = 26.7996687741907 | epot = -79.2633131211814 | etot = -33.564450556044 +707000 ekin = 18.5022273003166 | erot = 27.3532672615511 | epot = -79.4199451167072 | etot = -33.5644505548395 +708000 ekin = 18.1401729285463 | erot = 27.8564307011234 | epot = -79.5610541841487 | etot = -33.5644505544791 +709000 ekin = 17.8234464183816 | erot = 28.2999901850205 | epot = -79.6878871586751 | etot = -33.564450555273 +710000 ekin = 17.5523632004475 | erot = 28.6678464680811 | epot = -79.7846602257444 | etot = -33.5644505572158 +711000 ekin = 17.3194109792864 | erot = 28.9359249914519 | epot = -79.8197865307446 | etot = -33.5644505600063 +712000 ekin = 17.111217474036 | erot = 29.0741670969728 | epot = -79.7498351340657 | etot = -33.5644505630569 +713000 ekin = 16.9121266187594 | erot = 29.0513180276171 | epot = -79.5278952119951 | etot = -33.5644505656186 +714000 ekin = 16.7079630651497 | erot = 28.8416092702073 | epot = -79.1140229023543 | etot = -33.5644505669974 +715000 ekin = 16.4890214395501 | erot = 28.4313561614791 | epot = -78.4848281678324 | etot = -33.5644505668032 +716000 ekin = 16.2513970064722 | erot = 27.8230898676209 | epot = -77.6389374391847 | etot = -33.5644505650916 +717000 ekin = 15.9963403713229 | erot = 27.0356716306523 | epot = -76.596462564269 | etot = -33.5644505622939 +718000 ekin = 15.736130323464 | erot = 26.1105494903108 | epot = -75.4111303700896 | etot = -33.5644505563148 +719000 ekin = 15.4991442318496 | erot = 25.1078869419086 | epot = -74.1714817285169 | etot = -33.5644505547587 +720000 ekin = 15.2869109972121 | erot = 24.0511182750597 | epot = -72.9024798253532 | etot = -33.5644505530814 +721000 ekin = 15.0983958358413 | erot = 22.9636187898412 | epot = -71.626465177062 | etot = -33.5644505513795 +722000 ekin = 14.9325120649955 | erot = 21.8688846290998 | epot = -70.3658472463797 | etot = -33.5644505522845 +723000 ekin = 14.7807572554272 | erot = 20.7831774063264 | epot = -69.1283852119052 | etot = -33.5644505501515 +724000 ekin = 14.6422909693862 | erot = 19.7295658945069 | epot = -67.9363074121321 | etot = -33.5644505482389 +725000 ekin = 14.5216204989736 | erot = 18.7315290196227 | epot = -66.8176000651018 | etot = -33.5644505465054 +726000 ekin = 14.4243651447115 | erot = 17.809249661836 | epot = -65.7980653514567 | etot = -33.5644505449092 +727000 ekin = 14.3569475468078 | erot = 16.9804196358499 | epot = -64.9018177260886 | etot = -33.5644505434309 +728000 ekin = 14.2536930560822 | erot = 16.2469828256636 | epot = -64.0651265321117 | etot = -33.5644506503659 +729000 ekin = 13.8457257245456 | erot = 15.9222518563763 | epot = -63.3324280816472 | etot = -33.5644505007253 +730000 ekin = 14.0260810346084 | erot = 15.9641149760264 | epot = -63.5546467080333 | etot = -33.5644506973986 +731000 ekin = 14.2598526192304 | erot = 15.8407237762752 | epot = -63.6650270930514 | etot = -33.5644506975458 +732000 ekin = 14.5606957103586 | erot = 15.8547631013359 | epot = -63.9799095104338 | etot = -33.5644506987393 +733000 ekin = 14.9193813445856 | erot = 16.0002143189837 | epot = -64.4840463647582 | etot = -33.5644507011889 +734000 ekin = 15.3191392245689 | erot = 16.2611439993741 | epot = -65.1447339288827 | etot = -33.5644507049397 +735000 ekin = 15.7356019022088 | erot = 16.6113471095831 | epot = -65.911399721546 | etot = -33.5644507097541 +736000 ekin = 16.1415246409903 | erot = 17.0234641329184 | epot = -66.7294394826049 | etot = -33.5644507086962 +737000 ekin = 16.518605610539 | erot = 17.489586803014 | epot = -67.5726431258992 | etot = -33.5644507123462 +738000 ekin = 16.8458492119022 | erot = 17.9860152352149 | epot = -68.396315162061 | etot = -33.5644507149439 +739000 ekin = 17.110149866212 | erot = 18.4929848438385 | epot = -69.1675854260346 | etot = -33.5644507159841 +740000 ekin = 17.3014321683493 | erot = 18.9830167808933 | epot = -69.8488996814749 | etot = -33.5644507322323 +741000 ekin = 17.3865900134394 | erot = 19.3806296464369 | epot = -70.3316703915551 | etot = -33.5644507316788 +742000 ekin = 17.3696644724057 | erot = 19.6766235522529 | epot = -70.6107387544097 | etot = -33.564450729751 +743000 ekin = 17.2668900438488 | erot = 19.8790967510142 | epot = -70.7104375221209 | etot = -33.564450727258 +744000 ekin = 17.0976280300632 | erot = 20.0010316334553 | epot = -70.6631103882319 | etot = -33.5644507247133 +745000 ekin = 16.8806625311108 | erot = 20.0570550573562 | epot = -70.5021683107691 | etot = -33.5644507223021 +746000 ekin = 16.6327129020178 | erot = 20.0624105084052 | epot = -70.2595741304376 | etot = -33.5644507200146 +747000 ekin = 16.3685004966554 | erot = 20.0330168533934 | epot = -69.9659680678506 | etot = -33.5644507178018 +748000 ekin = 16.1014104014477 | erot = 19.9854814624586 | epot = -69.6513425795718 | etot = -33.5644507156654 +749000 ekin = 15.844098014715 | erot = 19.9365592282997 | epot = -69.3451079566726 | etot = -33.5644507136579 +750000 ekin = 15.6090531926207 | erot = 19.9038963443694 | epot = -69.0774002481408 | etot = -33.5644507111507 +751000 ekin = 15.4083916161874 | erot = 19.9047162304915 | epot = -68.8775585564482 | etot = -33.5644507097693 +752000 ekin = 15.2531866593796 | erot = 19.9485427659139 | epot = -68.7661801340112 | etot = -33.5644507087177 +753000 ekin = 15.1543901567613 | erot = 20.0407526950507 | epot = -68.7595935598495 | etot = -33.5644507080375 +754000 ekin = 15.1228286573332 | erot = 20.1821712297509 | epot = -68.8694505948499 | etot = -33.5644507077658 +755000 ekin = 15.1688994243523 | erot = 20.3687544713836 | epot = -69.1021046037276 | etot = -33.5644507079917 +756000 ekin = 15.301499551776 | erot = 20.5913112854955 | epot = -69.4572615461957 | etot = -33.5644507089241 +757000 ekin = 15.5255754913897 | erot = 20.834949244045 | epot = -69.9249754463701 | etot = -33.5644507109354 +758000 ekin = 15.8381446961138 | erot = 21.0780442684797 | epot = -70.4806396790109 | etot = -33.5644507144174 +759000 ekin = 16.2241238953416 | erot = 21.2913511033439 | epot = -71.0799257180851 | etot = -33.5644507193996 +760000 ekin = 16.6551901645912 | erot = 21.4392176773412 | epot = -71.6588585670209 | etot = -33.5644507250884 +761000 ekin = 17.0950183931786 | erot = 21.4853061088372 | epot = -72.1447752318667 | etot = -33.5644507298509 +762000 ekin = 17.5106763998012 | erot = 21.4029539232004 | epot = -72.4780810549596 | etot = -33.564450731958 +763000 ekin = 17.8846255672732 | erot = 21.1859145459706 | epot = -72.6349908439064 | etot = -33.5644507306625 +764000 ekin = 18.2201199376956 | erot = 20.8529192934954 | epot = -72.6374899578081 | etot = -33.5644507266171 +765000 ekin = 18.5372583937382 | erot = 20.4430950169541 | epot = -72.5448041320924 | etot = -33.5644507214001 +766000 ekin = 18.8630996339146 | erot = 20.0050052439806 | epot = -72.4325555942986 | etot = -33.5644507164034 +767000 ekin = 19.2212066800029 | erot = 19.5864803390503 | epot = -72.3721377317783 | etot = -33.5644507127251 +768000 ekin = 19.624511669093 | erot = 19.2265552411511 | epot = -72.4155176211004 | etot = -33.5644507108563 +769000 ekin = 20.0721792333795 | erot = 18.9509745480761 | epot = -72.5876044923609 | etot = -33.5644507109054 +770000 ekin = 20.5498086023516 | erot = 18.7702787047077 | epot = -72.8845380197874 | etot = -33.5644507127281 +771000 ekin = 21.0321028878714 | erot = 18.6794354396568 | epot = -73.2759890434179 | etot = -33.5644507158897 +772000 ekin = 21.4851799442024 | erot = 18.6615620368978 | epot = -73.7111927013751 | etot = -33.564450720275 +773000 ekin = 21.8752230488093 | erot = 18.6848228554718 | epot = -74.1244966289812 | etot = -33.5644507247 +774000 ekin = 22.1763496480937 | erot = 18.7081814115977 | epot = -74.4489817879453 | etot = -33.5644507282539 +775000 ekin = 22.374571784792 | erot = 18.6931201256992 | epot = -74.6321426404729 | etot = -33.5644507299816 +776000 ekin = 22.4709552283027 | erot = 18.6135457380045 | epot = -74.6489516957821 | etot = -33.564450729475 +777000 ekin = 22.4798367644303 | erot = 18.4639882142466 | epot = -74.5082757050196 | etot = -33.5644507263427 +778000 ekin = 22.4355420397867 | erot = 18.2585534576689 | epot = -74.2585462185365 | etot = -33.5644507210809 +779000 ekin = 22.384352941304 | erot = 18.0309205348412 | epot = -73.9797241910754 | etot = -33.5644507149302 +780000 ekin = 22.3744386500498 | erot = 17.8258066858555 | epot = -73.7646960454756 | etot = -33.5644507095703 +781000 ekin = 22.1317599687537 | erot = 17.6891439264797 | epot = -73.385354726192 | etot = -33.5644508309586 +782000 ekin = 21.1592753698204 | erot = 17.9407979475159 | epot = -72.6645240371034 | etot = -33.5644507197671 +783000 ekin = 20.4598020696467 | erot = 19.0285770890208 | epot = -73.0528298813537 | etot = -33.5644507226862 +784000 ekin = 20.520561149809 | erot = 20.4251817114889 | epot = -74.510193700403 | etot = -33.5644508391051 +785000 ekin = 20.9642653603784 | erot = 20.9633174839005 | epot = -75.4920336718239 | etot = -33.564450827545 +786000 ekin = 21.4400765994876 | erot = 21.0615830961954 | epot = -76.0661105274379 | etot = -33.5644508317549 +787000 ekin = 21.883066887488 | erot = 21.057450682238 | epot = -76.5049684031488 | etot = -33.5644508334227 +788000 ekin = 22.267324375569 | erot = 20.946432607028 | epot = -76.7782078151899 | etot = -33.5644508325928 +789000 ekin = 22.5826671479872 | erot = 20.7432248288687 | epot = -76.8903428068424 | etot = -33.5644508299865 +790000 ekin = 22.8323066878114 | erot = 20.4741989858865 | epot = -76.8709565003754 | etot = -33.5644508266776 +791000 ekin = 23.0272356230926 | erot = 20.1684030022638 | epot = -76.7600894489801 | etot = -33.5644508236236 +792000 ekin = 23.1800436946629 | erot = 19.8507212207542 | epot = -76.5952157367535 | etot = -33.5644508213364 +793000 ekin = 23.300603133177 | erot = 19.5391467370145 | epot = -76.4042006900797 | etot = -33.5644508198882 +794000 ekin = 23.3943971219697 | erot = 19.2453890945191 | epot = -76.2042370356008 | etot = -33.564450819112 +795000 ekin = 23.4629811569471 | erot = 18.9772359529009 | epot = -76.0046679285239 | etot = -33.564450818676 +796000 ekin = 23.5050545268219 | erot = 18.7401074069536 | epot = -75.8096127523991 | etot = -33.5644508186236 +797000 ekin = 23.5179235638906 | erot = 18.5376020867796 | epot = -75.6199764693832 | etot = -33.564450818713 +798000 ekin = 23.499309548325 | erot = 18.3721088685451 | epot = -75.4358692357089 | etot = -33.5644508188388 +799000 ekin = 23.448939556091 | erot = 18.2446734452746 | epot = -75.2580638202457 | etot = -33.5644508188801 +800000 ekin = 23.3700597274441 | erot = 18.1549836136211 | epot = -75.0894941597633 | etot = -33.5644508186981 +801000 ekin = 23.2706429278156 | erot = 18.1018392108953 | epot = -74.9369329568679 | etot = -33.564450818157 +802000 ekin = 23.1638659210079 | erot = 18.0841621459371 | epot = -74.8124788841352 | etot = -33.5644508171902 +803000 ekin = 23.0673439612512 | erot = 18.1021655968283 | epot = -74.7339603739616 | etot = -33.564450815882 +804000 ekin = 23.0007989366371 | erot = 18.1579717461939 | epot = -74.7232214973418 | etot = -33.5644508145108 +805000 ekin = 22.9823371343768 | erot = 18.2549251687085 | epot = -74.8017131166306 | etot = -33.5644508135453 +806000 ekin = 23.0241641600763 | erot = 18.3954330803544 | epot = -74.984048053792 | etot = -33.5644508133613 +807000 ekin = 23.128964625391 | erot = 18.5785443285981 | epot = -75.2719597683222 | etot = -33.5644508143331 +808000 ekin = 23.2881607694889 | erot = 18.7969609338812 | epot = -75.649572519887 | etot = -33.5644508165169 +809000 ekin = 23.4826910129567 | erot = 19.0356597598736 | epot = -76.0828015925039 | etot = -33.5644508196735 +810000 ekin = 23.6859311924953 | erot = 19.2727961953261 | epot = -76.5231782111275 | etot = -33.5644508233061 +811000 ekin = 23.8683330202879 | erot = 19.4824424692605 | epot = -76.915226316337 | etot = -33.5644508267886 +812000 ekin = 24.0021280346815 | erot = 19.6390320774525 | epot = -77.2056109410892 | etot = -33.5644508289552 +813000 ekin = 24.0705831557699 | erot = 19.722021914086 | epot = -77.3570559012067 | etot = -33.5644508313508 +814000 ekin = 24.055601152459 | erot = 19.7197957986886 | epot = -77.3398477832757 | etot = -33.5644508321281 +815000 ekin = 23.9426529226646 | erot = 19.6314238617512 | epot = -77.1385276156708 | etot = -33.564450831255 +816000 ekin = 23.7311336934088 | erot = 19.466072034162 | epot = -76.7616565565296 | etot = -33.5644508289587 +817000 ekin = 23.433668535019 | erot = 19.2405112285024 | epot = -76.2386305891648 | etot = -33.5644508256434 +818000 ekin = 23.0739945644854 | erot = 18.9755381767493 | epot = -75.6139835630208 | etot = -33.5644508217861 +819000 ekin = 22.6837324023522 | erot = 18.6923648013821 | epot = -74.940548021756 | etot = -33.5644508180217 +820000 ekin = 22.2835291274414 | erot = 18.4096381970061 | epot = -74.2576181403381 | etot = -33.5644508158905 +821000 ekin = 21.8822278930458 | erot = 18.1412914989096 | epot = -73.5879702064574 | etot = -33.564450814502 +822000 ekin = 21.4884880522555 | erot = 17.8956786284863 | epot = -72.9486174945866 | etot = -33.5644508138448 +823000 ekin = 21.1064787913954 | erot = 17.6755757489858 | epot = -72.3465053541674 | etot = -33.5644508137862 +824000 ekin = 20.7370980684377 | erot = 17.4789023739902 | epot = -71.7804512565368 | etot = -33.5644508141088 +825000 ekin = 20.3797998907961 | erot = 17.3000855971742 | epot = -71.2443363025092 | etot = -33.5644508145388 +826000 ekin = 20.0346218830748 | erot = 17.1319532561702 | epot = -70.7310259540458 | etot = -33.5644508148008 +827000 ekin = 19.7039740634311 | erot = 16.9679189203112 | epot = -70.2363437984045 | etot = -33.5644508146622 +828000 ekin = 19.3938011067031 | erot = 16.8040573698201 | epot = -69.7623092905205 | etot = -33.5644508139974 +829000 ekin = 19.11384865599 | erot = 16.6405709794189 | epot = -69.3188704482339 | etot = -33.564450812825 +830000 ekin = 18.8769326775077 | erot = 16.4822216024693 | epot = -68.9236050912778 | etot = -33.5644508113007 +831000 ekin = 18.6973117703808 | erot = 16.3375582428127 | epot = -68.5993208228909 | etot = -33.5644508096974 +832000 ekin = 18.5884699003301 | erot = 16.2171194687507 | epot = -68.3700401774137 | etot = -33.564450808333 +833000 ekin = 18.560779595016 | erot = 16.1310793366086 | epot = -68.2563097391195 | etot = -33.5644508074948 +834000 ekin = 18.61956558581 | erot = 16.0869173735029 | epot = -68.2709337666952 | etot = -33.5644508073822 +835000 ekin = 18.7639745649932 | erot = 16.0875916865537 | epot = -68.4160170596156 | etot = -33.5644508080686 +836000 ekin = 18.9868442865092 | erot = 16.1305192433203 | epot = -68.6818143393361 | etot = -33.5644508095065 +837000 ekin = 19.2754657671378 | erot = 16.2074384784975 | epot = -69.0473550571903 | etot = -33.564450811555 +838000 ekin = 19.6129197626542 | erot = 16.305100324473 | epot = -69.4824709011417 | etot = -33.5644508140144 +839000 ekin = 19.9795904905589 | erot = 16.4066730035615 | epot = -69.9507143107794 | etot = -33.564450816659 +840000 ekin = 20.3545159446157 | erot = 16.4936833394318 | epot = -70.4126501033158 | etot = -33.5644508192683 +841000 ekin = 20.7164052638984 | erot = 16.548246931381 | epot = -70.8291030169287 | etot = -33.5644508216493 +842000 ekin = 21.0443277172268 | erot = 16.5552492676569 | epot = -71.1640278085398 | etot = -33.5644508236561 +843000 ekin = 21.3182343499603 | erot = 16.5040987153204 | epot = -71.3867838904675 | etot = -33.5644508251868 +844000 ekin = 21.5195641367703 | erot = 16.3898128596529 | epot = -71.4738278225867 | etot = -33.5644508261635 +845000 ekin = 21.6321888565554 | erot = 16.2134452981662 | epot = -71.410084981231 | etot = -33.5644508265094 +846000 ekin = 21.6437998325842 | erot = 15.9820204390976 | epot = -71.1902710978237 | etot = -33.5644508261419 +847000 ekin = 21.5475782493693 | erot = 15.7081282849394 | epot = -70.8201573593162 | etot = -33.5644508250075 +848000 ekin = 21.3436927775388 | erot = 15.4091281501661 | epot = -70.3172717508461 | etot = -33.5644508231412 +849000 ekin = 21.0400180651421 | erot = 15.1057456316713 | epot = -69.7102145175199 | etot = -33.5644508207064 +850000 ekin = 20.651624144221 | erot = 14.819982121726 | epot = -69.0360570839323 | etot = -33.5644508179853 +851000 ekin = 20.1989966727791 | erot = 14.5725796374539 | epot = -68.3360271255451 | etot = -33.5644508153122 +852000 ekin = 19.705405223643 | erot = 14.3805531626584 | epot = -67.650409199298 | etot = -33.5644508129966 +853000 ekin = 19.1940724610505 | erot = 14.25530818557 | epot = -67.0138314578818 | etot = -33.5644508112614 +854000 ekin = 18.6857524015881 | erot = 14.2015962971835 | epot = -66.4517995089979 | etot = -33.5644508102263 +855000 ekin = 18.1970763744836 | erot = 14.2172634276327 | epot = -65.9787906120352 | etot = -33.5644508099189 +856000 ekin = 17.7397499707612 | erot = 14.2936050918535 | epot = -65.5978058729028 | etot = -33.5644508102882 +857000 ekin = 17.3205057782524 | erot = 14.4162007388387 | epot = -65.3011573283104 | etot = -33.5644508112193 +858000 ekin = 16.9416544278078 | erot = 14.5662556875881 | epot = -65.0723609279221 | etot = -33.5644508125262 +859000 ekin = 16.6020780488435 | erot = 14.7225727576944 | epot = -64.8891016204952 | etot = -33.5644508139574 +860000 ekin = 16.2985125162571 | erot = 14.8641879517113 | epot = -64.7271512831937 | etot = -33.5644508152253 +861000 ekin = 16.0269335765221 | erot = 14.9734306263673 | epot = -64.5648150189461 | etot = -33.5644508160567 +862000 ekin = 15.7838145493149 | erot = 15.0388248736918 | epot = -64.3870902392667 | etot = -33.56445081626 +863000 ekin = 15.5670277401482 | erot = 15.0570872004078 | epot = -64.1885657563379 | etot = -33.5644508157819 +864000 ekin = 15.3762443264478 | erot = 15.033644902431 | epot = -63.9743400435875 | etot = -33.5644508147087 +865000 ekin = 15.2131876544491 | erot = 14.9816007278775 | epot = -63.7592391954458 | etot = -33.5644508131193 +866000 ekin = 15.0809818287742 | erot = 14.9194630000228 | epot = -63.5648956402705 | etot = -33.5644508114735 +867000 ekin = 14.9827726501217 | erot = 14.8683323276467 | epot = -63.4155557876376 | etot = -33.5644508098692 +868000 ekin = 14.92180112433 | erot = 14.8493296988562 | epot = -63.3355816316708 | etot = -33.5644508084847 +869000 ekin = 14.9010185116834 | erot = 14.8813223016375 | epot = -63.3467916207947 | etot = -33.5644508074738 +870000 ekin = 14.9227801761236 | erot = 14.9789108660607 | epot = -63.4661418491954 | etot = -33.5644508070111 +871000 ekin = 14.9884139356745 | erot = 15.1503817842349 | epot = -63.7032465271887 | etot = -33.5644508072793 +872000 ekin = 15.0976914319707 | erot = 15.3955923654522 | epot = -64.0577346058697 | etot = -33.5644508084468 +873000 ekin = 15.2480781387988 | erot = 15.7042636439283 | epot = -64.5167925933356 | etot = -33.5644508106085 +874000 ekin = 15.4340038873847 | erot = 16.0553561021191 | epot = -65.053810803158 | etot = -33.5644508136542 +875000 ekin = 15.6465534573556 | erot = 16.4187317070787 | epot = -65.6297359816455 | etot = -33.5644508172112 +876000 ekin = 15.8739222018982 | erot = 16.7595446909201 | epot = -66.1979177135255 | etot = -33.5644508207072 +877000 ekin = 16.1027155795467 | erot = 17.044494341634 | epot = -66.7116607447368 | etot = -33.5644508235561 +878000 ekin = 16.3197910454644 | erot = 17.2478151625915 | epot = -67.1320570334198 | etot = -33.5644508253639 +879000 ekin = 16.5138521394505 | erot = 17.3548092079704 | epot = -67.4331121735215 | etot = -33.5644508261006 +880000 ekin = 16.6772706623824 | erot = 17.3624918569347 | epot = -67.6042133449038 | etot = -33.5644508255867 +881000 ekin = 16.8080553798836 | erot = 17.278452226898 | epot = -67.6509584308199 | etot = -33.5644508240383 +882000 ekin = 16.9100399112771 | erot = 17.119022231693 | epot = -67.5935129646031 | etot = -33.564450821633 +883000 ekin = 16.9925721974834 | erot = 16.9073416506224 | epot = -67.4643646668128 | etot = -33.564450818707 +884000 ekin = 17.0687034065889 | erot = 16.6704808211346 | epot = -67.3036350435126 | etot = -33.5644508157892 +885000 ekin = 17.1519974191521 | erot = 16.4352378677741 | epot = -67.1516861003877 | etot = -33.5644508134615 +886000 ekin = 17.2529390367253 | erot = 16.2234313385346 | epot = -67.040821187416 | etot = -33.564450812156 +887000 ekin = 17.3762921605589 | erot = 16.0482363267111 | epot = -66.9889792992713 | etot = -33.5644508120014 +888000 ekin = 17.5203620939499 | erot = 15.912713009727 | epot = -66.9975259165121 | etot = -33.5644508128352 +889000 ekin = 17.6781644417429 | erot = 15.8105908033725 | epot = -67.0532060594389 | etot = -33.5644508143236 +890000 ekin = 17.8397117311843 | erot = 15.728545074795 | epot = -67.1327076214795 | etot = -33.5644508155002 +891000 ekin = 17.9946822356163 | erot = 15.6526652128514 | epot = -67.2117982661653 | etot = -33.5644508176976 +892000 ekin = 18.1331274108613 | erot = 15.5631846536331 | epot = -67.2607628839469 | etot = -33.5644508194524 +893000 ekin = 18.2472194923555 | erot = 15.4391901233243 | epot = -67.2508604363308 | etot = -33.5644508206509 +894000 ekin = 18.3321686592099 | erot = 15.2648175287635 | epot = -67.1614370091493 | etot = -33.5644508211759 +895000 ekin = 18.3862908731384 | erot = 15.0310128799806 | epot = -66.9817545740828 | etot = -33.5644508209639 +896000 ekin = 18.4109116125628 | erot = 14.7366844064177 | epot = -66.7120468390301 | etot = -33.5644508200496 +897000 ekin = 18.4100489982307 | erot = 14.38859264232 | epot = -66.3630924591407 | etot = -33.56445081859 +898000 ekin = 18.3898281603967 | erot = 13.9998000546359 | epot = -65.954079031856 | etot = -33.5644508168234 +899000 ekin = 18.3577139224559 | erot = 13.5871378078456 | epot = -65.5093025452924 | etot = -33.5644508149909 +900000 ekin = 18.3217786244971 | erot = 13.1685630401998 | epot = -65.0547924779573 | etot = -33.5644508132604 +901000 ekin = 18.2902589888584 | erot = 12.7612484281998 | epot = -64.6159582287385 | etot = -33.5644508116803 +902000 ekin = 18.2715810670069 | erot = 12.3808553817479 | epot = -64.2168872589334 | etot = -33.5644508101785 +903000 ekin = 18.2748902554657 | erot = 12.0419799131758 | epot = -63.8813209772404 | etot = -33.5644508085989 +904000 ekin = 18.310946079998 | erot = 11.759427353884 | epot = -63.6348242406376 | etot = -33.5644508067556 +905000 ekin = 18.3930925503139 | erot = 11.5498594883528 | epot = -63.5074028431725 | etot = -33.5644508045058 +906000 ekin = 18.5347341843358 | erot = 11.429567327747 | epot = -63.5287523170652 | etot = -33.5644508049824 +907000 ekin = 18.7414362451913 | erot = 11.4045037508022 | epot = -63.7103908004036 | etot = -33.5644508044102 +908000 ekin = 19.0194889718029 | erot = 11.4807236813719 | epot = -64.064663457795 | etot = -33.5644508046201 +909000 ekin = 19.3700614262796 | erot = 11.658960594413 | epot = -64.5934728263738 | etot = -33.5644508056812 +910000 ekin = 19.7882105287017 | erot = 11.9333322709223 | epot = -65.2859936069509 | etot = -33.5644508073268 +911000 ekin = 20.2647618472542 | erot = 12.2921701432016 | epot = -66.1213827995986 | etot = -33.5644508091428 +912000 ekin = 20.7894338989449 | erot = 12.7195983435702 | epot = -67.0734830529977 | etot = -33.5644508104826 +913000 ekin = 21.354185735415 | erot = 13.1939380972622 | epot = -68.1125746463993 | etot = -33.564450813722 +914000 ekin = 21.9410171539269 | erot = 13.6876167580563 | epot = -69.1930847298951 | etot = -33.564450817912 +915000 ekin = 22.5188846328755 | erot = 14.1693256791945 | epot = -70.2526611349299 | etot = -33.5644508228598 +916000 ekin = 23.0495496145354 | erot = 14.6035757237462 | epot = -71.2175761670584 | etot = -33.5644508287768 +917000 ekin = 23.4897289759918 | erot = 14.9539952313724 | epot = -72.008175040674 | etot = -33.5644508333098 +918000 ekin = 23.7939185234148 | erot = 15.197647321232 | epot = -72.5560167286604 | etot = -33.5644508840135 +919000 ekin = 23.6168045074412 | erot = 15.3655091430202 | epot = -72.5467644924926 | etot = -33.5644508420312 +920000 ekin = 23.165531585878 | erot = 15.5814764955082 | epot = -72.311458892293 | etot = -33.5644508109067 +921000 ekin = 22.8561009730671 | erot = 15.8041631721062 | epot = -72.2247150051872 | etot = -33.5644508600138 +922000 ekin = 22.440617199678 | erot = 15.7102388661218 | epot = -71.7153069039719 | etot = -33.5644508381722 +923000 ekin = 21.8145072438246 | erot = 15.4204628466349 | epot = -70.7994209206915 | etot = -33.564450830232 +924000 ekin = 21.089710612231 | erot = 15.1252102241701 | epot = -69.7793716556892 | etot = -33.5644508192881 +925000 ekin = 20.3778961082158 | erot = 14.899059611937 | epot = -68.8414065283879 | etot = -33.5644508082351 +926000 ekin = 19.7497733146689 | erot = 14.7841436062358 | epot = -68.0983677263129 | etot = -33.5644508054082 +927000 ekin = 19.2202389452663 | erot = 14.8057849810623 | epot = -67.590474728778 | etot = -33.5644508024493 +928000 ekin = 18.8098178358059 | erot = 14.9862994051908 | epot = -67.3605680408844 | etot = -33.5644507998878 +929000 ekin = 18.5263530322086 | erot = 15.3189513314309 | epot = -67.4097551810462 | etot = -33.5644508174067 +930000 ekin = 18.303158247999 | erot = 15.7144845731335 | epot = -67.5820936492334 | etot = -33.564450828101 +931000 ekin = 18.0528353467031 | erot = 16.092098150507 | epot = -67.7093843340348 | etot = -33.5644508368247 +932000 ekin = 17.7015072493782 | erot = 16.3874716011874 | epot = -67.6534296917457 | etot = -33.5644508411801 +933000 ekin = 17.2115757804696 | erot = 16.5716045694095 | epot = -67.3476311886972 | etot = -33.5644508388181 +934000 ekin = 16.5514003203334 | erot = 16.6395832223659 | epot = -66.755434444527 | etot = -33.5644509018278 +935000 ekin = 15.4338978862408 | erot = 16.4795973505328 | epot = -65.4779460700676 | etot = -33.564450833294 +936000 ekin = 14.2992444275143 | erot = 16.4524645705128 | epot = -64.3161597798994 | etot = -33.5644507818723 +937000 ekin = 13.59487740504 | erot = 16.8307081996587 | epot = -63.9900364163686 | etot = -33.5644508116699 +938000 ekin = 13.1600926964079 | erot = 17.3617572930203 | epot = -64.0863008623788 | etot = -33.5644508729506 +939000 ekin = 12.6302856058614 | erot = 17.6616475284688 | epot = -63.8563839239186 | etot = -33.5644507895884 +940000 ekin = 12.1844103645063 | erot = 17.9750890236239 | epot = -63.7239501782487 | etot = -33.5644507901185 +941000 ekin = 11.8736812756091 | erot = 18.3544207679051 | epot = -63.7925528359821 | etot = -33.5644507924678 +942000 ekin = 11.6856910076193 | erot = 18.7737996767542 | epot = -64.0239414802086 | etot = -33.5644507958351 +943000 ekin = 11.5993719915505 | erot = 19.1997647093009 | epot = -64.3635875002877 | etot = -33.5644507994363 +944000 ekin = 11.591116393097 | erot = 19.5969000254167 | epot = -64.7524672211801 | etot = -33.5644508026663 +945000 ekin = 11.6394594916683 | erot = 19.9326030632592 | epot = -65.1365133600576 | etot = -33.56445080513 +946000 ekin = 11.7278293647869 | erot = 20.1807231613466 | epot = -65.4730033327469 | etot = -33.5644508066135 +947000 ekin = 11.8456010910349 | erot = 20.3241537585671 | epot = -65.7342056566312 | etot = -33.5644508070293 +948000 ekin = 11.9879925905891 | erot = 20.3564922444528 | epot = -65.9089356414658 | etot = -33.564450806424 +949000 ekin = 12.1551997706618 | erot = 20.2822908926568 | epot = -66.0019414683021 | etot = -33.5644508049834 +950000 ekin = 12.3510408582428 | erot = 20.1156595852263 | epot = -66.0311512464897 | etot = -33.5644508030205 +951000 ekin = 12.5812930342184 | erot = 19.8773156458908 | epot = -66.0230594810216 | etot = -33.5644508009124 +952000 ekin = 12.8471183992429 | erot = 19.5848425527081 | epot = -65.9964117535253 | etot = -33.5644508015743 +953000 ekin = 13.1479143766235 | erot = 19.2558560123375 | epot = -65.9682211888452 | etot = -33.5644507998843 +954000 ekin = 13.4859607016749 | erot = 18.9116613752366 | epot = -65.9620728756609 | etot = -33.5644507987494 +955000 ekin = 13.8607396886139 | erot = 18.5688220608356 | epot = -65.9940125476709 | etot = -33.5644507982214 +956000 ekin = 14.2684790839254 | erot = 18.2386766853017 | epot = -66.0716065674655 | etot = -33.5644507982384 +957000 ekin = 14.7022261502645 | erot = 17.9280211817306 | epot = -66.1946981306621 | etot = -33.5644507986669 +958000 ekin = 15.1523557015762 | erot = 17.6404101744164 | epot = -66.3572166753395 | etot = -33.5644507993469 +959000 ekin = 15.6074014601803 | erot = 17.3776018534993 | epot = -66.5494541137976 | etot = -33.5644508001179 +960000 ekin = 16.0551055261351 | erot = 17.1408213325793 | epot = -66.7603776595324 | etot = -33.5644508008181 +961000 ekin = 16.483819511843 | erot = 16.9315994951715 | epot = -66.9798698083909 | etot = -33.5644508013764 +962000 ekin = 16.8831178337395 | erot = 16.7524507837121 | epot = -67.2000194191554 | etot = -33.5644508017038 +963000 ekin = 17.2446402411808 | erot = 16.6070592916238 | epot = -67.4161503345794 | etot = -33.5644508017749 +964000 ekin = 17.5626944186329 | erot = 16.5001400673231 | epot = -67.6272852875597 | etot = -33.5644508016037 +965000 ekin = 17.8343164080137 | erot = 16.4370960223934 | epot = -67.8358632316613 | etot = -33.5644508012542 +966000 ekin = 18.058881794858 | erot = 16.4234839407457 | epot = -68.0468165364294 | etot = -33.5644508008257 +967000 ekin = 18.2373393553309 | erot = 16.4643418581003 | epot = -68.2661320138667 | etot = -33.5644508004355 +968000 ekin = 18.3712253334182 | erot = 16.5634469055311 | epot = -68.4991230391516 | etot = -33.5644508002023 +969000 ekin = 18.4616731642916 | erot = 16.7225928674224 | epot = -68.748716831933 | etot = -33.564450800219 +970000 ekin = 18.508642391898 | erot = 16.9409874226402 | epot = -69.014080615083 | etot = -33.5644508005448 +971000 ekin = 18.5105217351456 | erot = 17.2148322274807 | epot = -69.2898047638157 | etot = -33.5644508011893 +972000 ekin = 18.4641879057989 | erot = 17.5371342370508 | epot = -69.5657729449732 | etot = -33.5644508021236 +973000 ekin = 18.3654967925945 | erot = 17.8977436591339 | epot = -69.8276912550097 | etot = -33.5644508032813 +974000 ekin = 18.2101154179932 | erot = 18.2835968472234 | epot = -70.0581630697874 | etot = -33.5644508045708 +975000 ekin = 17.9945660115437 | erot = 18.6791515809232 | epot = -70.2381683983514 | etot = -33.5644508058845 +976000 ekin = 17.7173305275788 | erot = 19.0670257035496 | epot = -70.3488070382366 | etot = -33.5644508071083 +977000 ekin = 17.3798453157079 | erot = 19.4288693588492 | epot = -70.3731654826817 | etot = -33.5644508081246 +978000 ekin = 16.9872046651528 | erot = 19.7465105308244 | epot = -70.2981660048043 | etot = -33.5644508088271 +979000 ekin = 16.5484156632796 | erot = 20.0033999568713 | epot = -70.1162664292717 | etot = -33.5644508091207 +980000 ekin = 16.0760394561679 | erot = 20.1863036337654 | epot = -69.8267938958194 | etot = -33.5644508058861 +981000 ekin = 15.5958799206067 | erot = 20.2892058118436 | epot = -69.4495365390975 | etot = -33.5644508066472 +982000 ekin = 15.0884229209118 | erot = 20.3042917721005 | epot = -68.9571655433623 | etot = -33.56445085035 +983000 ekin = 14.6278058930741 | erot = 20.1974254363095 | epot = -68.3896821374305 | etot = -33.5644508080469 +984000 ekin = 14.4857180537849 | erot = 20.0570072753869 | epot = -68.1071761999148 | etot = -33.5644508707431 +985000 ekin = 14.2080884745897 | erot = 19.919276344842 | epot = -67.6918156218487 | etot = -33.564450802417 +986000 ekin = 13.9758844712272 | erot = 19.8429645358536 | epot = -67.3832998071099 | etot = -33.5644508000291 +987000 ekin = 13.8444879396752 | erot = 19.8435554330973 | epot = -67.2524941798934 | etot = -33.5644508071209 +988000 ekin = 13.7899575635179 | erot = 19.8765535654025 | epot = -67.2309619340325 | etot = -33.5644508051121 +989000 ekin = 13.7826987510727 | erot = 19.9896359806756 | epot = -67.3367855381806 | etot = -33.5644508064323 +990000 ekin = 13.8064597723693 | erot = 20.1866383120656 | epot = -67.5575488929868 | etot = -33.5644508085519 +991000 ekin = 13.844476200064 | erot = 20.4553568023019 | epot = -67.8642838132361 | etot = -33.5644508108702 +992000 ekin = 13.8831356334462 | erot = 20.7777558499506 | epot = -68.2253422960729 | etot = -33.5644508126761 +993000 ekin = 13.9170731635836 | erot = 21.135407615501 | epot = -68.6169315925055 | etot = -33.564450813421 +994000 ekin = 13.9526839660428 | erot = 21.5142214171928 | epot = -69.0313561961371 | etot = -33.5644508129016 +995000 ekin = 14.0087176813023 | erot = 21.9069609070435 | epot = -69.480129399738 | etot = -33.5644508113922 +996000 ekin = 14.1134296875285 | erot = 22.3130050689718 | epot = -69.9908855656615 | etot = -33.5644508091613 +997000 ekin = 14.3000196822843 | erot = 22.7364207784144 | epot = -70.6008912675636 | etot = -33.5644508068649 +998000 ekin = 14.6010980656079 | erot = 23.1830420844189 | epot = -71.3485909550456 | etot = -33.5644508050188 +999000 ekin = 15.0427312776222 | erot = 23.657392608768 | epot = -72.2645746968681 | etot = -33.5644508104779 +1000000 ekin = 15.613660129969 | erot = 24.1382006023969 | epot = -73.3163115458147 | etot = -33.5644508134487 + 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160068 39304000 +Loop time of 31.1467 on 1 procs for 1000000 steps with 16 atoms + +Performance: 47.324 ns/day, 0.507 hours/ns, 32106.084 timesteps/s, 513.697 katom-step/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 26.515 | 26.515 | 26.515 | 0.0 | 85.13 +Bond | 1.0244 | 1.0244 | 1.0244 | 0.0 | 3.29 +Neigh | 0.019506 | 0.019506 | 0.019506 | 0.0 | 0.06 +Comm | 0.45429 | 0.45429 | 0.45429 | 0.0 | 1.46 +Output | 0.22043 | 0.22043 | 0.22043 | 0.0 | 0.71 +Modify | 2.4659 | 2.4659 | 2.4659 | 0.0 | 7.92 +Other | | 0.4469 | | | 1.43 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:31 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.4 new file mode 100644 index 0000000000..81f7f1cafc --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.4 @@ -0,0 +1,1187 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.5 + +units real + +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:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + 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 = 0.011 seconds + +set atom * mass 315.8376 +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 * 11.92337812042065 2.1295 6.482800913 +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 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxrna2/stk seqdep ${T} 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 300 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 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 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 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 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 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 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 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 6.57330882442206 4.259 5.1108 3.57756 4.94044 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 300 ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 300 0.5 1.02455 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, 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 36.640032409886274 (../comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 +Per MPI rank memory allocation (min/avg/max) = 7.577 | 7.606 | 7.69 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -69.627742 3.2447172 -50.262701 0.034084814 39304000 +1000 ekin = 16.3558183649387 | erot = 16.6323090455317 | epot = -66.5525771041998 | etot = -33.5644496937295 +2000 ekin = 16.6191649168147 | erot = 16.5684372137643 | epot = -66.7520518221219 | etot = -33.5644496915429 +3000 ekin = 16.9230904408654 | erot = 16.5204480451832 | epot = -67.0079881759691 | etot = -33.5644496899204 +4000 ekin = 17.2772162612591 | erot = 16.49867929322 | epot = -67.3403452437715 | etot = -33.5644496892924 +5000 ekin = 17.6866959075726 | erot = 16.5050138456572 | epot = -67.7561594428204 | etot = -33.5644496895906 +6000 ekin = 18.1531343302964 | erot = 16.5325161302815 | epot = -68.2501001506509 | etot = -33.564449690073 +7000 ekin = 18.680653493314 | erot = 16.5738535187235 | epot = -68.8189567014344 | etot = -33.5644496893969 +8000 ekin = 19.2766528199695 | erot = 16.6261515879628 | epot = -69.4672540969553 | etot = -33.564449689023 +9000 ekin = 19.9461490397319 | erot = 16.6908475985738 | epot = -70.201446326231 | etot = -33.5644496879253 +10000 ekin = 20.6973181248474 | erot = 16.7772960438528 | epot = -71.039063854854 | etot = -33.5644496861538 +11000 ekin = 21.539522624792 | erot = 16.9014209971989 | epot = -72.0053933083053 | etot = -33.5644496863144 +12000 ekin = 22.4717498465051 | erot = 17.0791755563662 | epot = -73.1153750880493 | etot = -33.5644496851781 +13000 ekin = 23.493621609947 | erot = 17.3228520870333 | epot = -74.3809233816828 | etot = -33.5644496847026 +14000 ekin = 24.6044210071246 | erot = 17.6425688028838 | epot = -75.8114394947881 | etot = -33.5644496847798 +15000 ekin = 25.7999389267744 | erot = 18.0453525578634 | epot = -77.4097411694886 | etot = -33.5644496848508 +16000 ekin = 27.0739775537123 | erot = 18.5361142332912 | epot = -79.1745414730767 | etot = -33.5644496860731 +17000 ekin = 28.4119581304118 | erot = 19.1137262760959 | epot = -81.0901340949635 | etot = -33.5644496884557 +18000 ekin = 29.7909545183303 | erot = 19.7704759932755 | epot = -83.1258802031785 | etot = -33.5644496915727 +19000 ekin = 31.1831510307732 | erot = 20.4915974540495 | epot = -85.2391981805601 | etot = -33.5644496957374 +20000 ekin = 32.5560965367943 | erot = 21.2528351748734 | epot = -87.3733814125724 | etot = -33.5644497009047 +21000 ekin = 33.868330987566 | erot = 22.0156446407476 | epot = -89.4484253379455 | etot = -33.5644497096318 +22000 ekin = 35.0747510230858 | erot = 22.7306302808711 | epot = -91.3698310187509 | etot = -33.564449714794 +23000 ekin = 36.1427935644227 | erot = 23.3543658008634 | epot = -93.0616090845426 | etot = -33.5644497192564 +24000 ekin = 37.0484240543211 | erot = 23.8536351256838 | epot = -94.4665089004161 | etot = -33.5644497204113 +25000 ekin = 37.7873483857427 | erot = 24.2156130941775 | epot = -95.5674111990494 | etot = -33.5644497191292 +26000 ekin = 38.3695951222899 | erot = 24.4472028227103 | epot = -96.3812476612834 | etot = -33.5644497162832 +27000 ekin = 38.8142451991145 | erot = 24.5696496438673 | epot = -96.9483445558084 | etot = -33.5644497128266 +28000 ekin = 39.1436511594781 | erot = 24.6108705414904 | epot = -97.3189714104584 | etot = -33.5644497094899 +29000 ekin = 39.3799077053091 | erot = 24.5987493007977 | epot = -97.5431067127119 | etot = -33.5644497066052 +30000 ekin = 39.5437187767927 | erot = 24.5572061990977 | epot = -97.6653746802842 | etot = -33.5644497043938 +31000 ekin = 39.6556538792225 | erot = 24.5025482878245 | epot = -97.7226518696582 | etot = -33.5644497026112 +32000 ekin = 39.7376908979144 | erot = 24.4447365565287 | epot = -97.7468771552201 | etot = -33.5644497007771 +33000 ekin = 39.8178410436037 | erot = 24.3917276701332 | epot = -97.7740184125884 | etot = -33.5644496988515 +34000 ekin = 39.927618714488 | erot = 24.3494773308408 | epot = -97.8415457422131 | etot = -33.5644496968843 +35000 ekin = 40.0972017271435 | erot = 24.3220925820223 | epot = -97.9837440042509 | etot = -33.564449695085 +36000 ekin = 40.3554758289768 | erot = 24.3121132861349 | epot = -98.2320388089531 | etot = -33.5644496938414 +37000 ekin = 40.7253172241835 | erot = 24.319453116459 | epot = -98.6092200342501 | etot = -33.5644496936077 +38000 ekin = 41.2184614577313 | erot = 24.3399425110989 | epot = -99.1228536635565 | etot = -33.5644496947263 +39000 ekin = 41.8315835745705 | erot = 24.3642621379391 | epot = -99.7602954097928 | etot = -33.5644496972833 +40000 ekin = 42.5444333388241 | erot = 24.3777906096182 | epot = -100.486673649662 | etot = -33.5644497012195 +41000 ekin = 43.3221534386097 | erot = 24.3619359806971 | epot = -101.248539124814 | etot = -33.5644497055069 +42000 ekin = 44.1232219530953 | erot = 24.2968159626988 | epot = -101.984487625362 | etot = -33.564449709568 +43000 ekin = 44.904300844132 | erot = 24.1647850477408 | epot = -102.633535604778 | etot = -33.5644497129052 +44000 ekin = 45.6258073685734 | erot = 23.9537754776322 | epot = -103.144032561023 | etot = -33.5644497148173 +45000 ekin = 46.2557013508695 | erot = 23.6596129163771 | epot = -103.479763983876 | etot = -33.5644497166297 +46000 ekin = 46.7711396854538 | erot = 23.2746461161496 | epot = -103.610235519163 | etot = -33.5644497175596 +47000 ekin = 47.1576706465393 | erot = 22.7983985986729 | epot = -103.520518961432 | etot = -33.5644497162194 +48000 ekin = 47.4067411848207 | erot = 22.2418927069086 | epot = -103.213083606725 | etot = -33.5644497149953 +49000 ekin = 47.5134307536654 | erot = 21.6212608371917 | epot = -102.69914130377 | etot = -33.564449712913 +50000 ekin = 47.4750496002015 | erot = 20.9637753825402 | epot = -102.0032746914 | etot = -33.5644497086583 +51000 ekin = 47.2893433305643 | erot = 20.3140174296325 | epot = -101.167810469159 | etot = -33.5644497089619 +52000 ekin = 46.9527474071891 | erot = 19.6808685522296 | epot = -100.198065668178 | etot = -33.5644497087591 +53000 ekin = 46.4669221029446 | erot = 19.0628634962124 | epot = -99.0942353064246 | etot = -33.5644497072675 +54000 ekin = 45.8347987943741 | erot = 18.4752794596828 | epot = -97.8745279599047 | etot = -33.5644497058478 +55000 ekin = 45.0590316628642 | erot = 17.9341671577877 | epot = -96.5576485255772 | etot = -33.5644497049254 +56000 ekin = 44.1409291390466 | erot = 17.4520797326575 | epot = -95.1574585762252 | etot = -33.5644497045211 +57000 ekin = 43.0792908324229 | erot = 17.0373342694525 | epot = -93.6810748066133 | etot = -33.5644497047379 +58000 ekin = 41.8704923540616 | erot = 16.6939394056078 | epot = -92.1288814650828 | etot = -33.5644497054134 +59000 ekin = 40.5509408803243 | erot = 16.4316140927963 | epot = -90.5470046657502 | etot = -33.5644496926296 +60000 ekin = 39.1975830612683 | erot = 16.2583411314117 | epot = -89.0203738856281 | etot = -33.564449692948 +61000 ekin = 35.7114984384268 | erot = 15.7928074869535 | epot = -85.0687559055495 | etot = -33.5644499801692 +62000 ekin = 34.7372517506983 | erot = 15.8094409096042 | epot = -84.1111427027985 | etot = -33.564450042496 +63000 ekin = 35.8178089566995 | erot = 16.1653492511937 | epot = -85.5476088513059 | etot = -33.5644506434127 +64000 ekin = 34.8692363703958 | erot = 16.1670101597179 | epot = -84.6006971860838 | etot = -33.5644506559701 +65000 ekin = 33.846449455545 | erot = 16.1402632189654 | epot = -83.5511633293456 | etot = -33.5644506548352 +66000 ekin = 32.7636419796978 | erot = 16.0751240440806 | epot = -82.4032166770508 | etot = -33.5644506532724 +67000 ekin = 31.6420680628897 | erot = 15.970564295673 | epot = -81.1770830093356 | etot = -33.5644506507729 +68000 ekin = 30.5061166759974 | erot = 15.8342590047108 | epot = -79.904826328435 | etot = -33.5644506477268 +69000 ekin = 29.3793899831146 | erot = 15.6784092891742 | epot = -78.6222499180456 | etot = -33.5644506457568 +70000 ekin = 28.2842777970645 | erot = 15.5192251789786 | epot = -77.3679536187083 | etot = -33.5644506426651 +71000 ekin = 27.2428007223146 | erot = 15.3775924468384 | epot = -76.1848438089721 | etot = -33.5644506398192 +72000 ekin = 26.2738583640503 | erot = 15.2738682128135 | epot = -75.1121772142993 | etot = -33.5644506374354 +73000 ekin = 25.3929266243352 | erot = 15.2252389252993 | epot = -74.1826161852624 | etot = -33.5644506356278 +74000 ekin = 24.6118800235924 | erot = 15.2440811522979 | epot = -73.4204118109397 | etot = -33.5644506350493 +75000 ekin = 23.9285421197386 | erot = 15.2937064902862 | epot = -72.7866996078894 | etot = -33.5644509978646 +76000 ekin = 23.6014258497366 | erot = 14.5530249139085 | epot = -71.7189013877723 | etot = -33.5644506241273 +77000 ekin = 24.0021186681998 | erot = 14.6672556253499 | epot = -72.2338249120015 | etot = -33.5644506184517 +78000 ekin = 23.7667117018473 | erot = 14.8821032755388 | epot = -72.2132655967964 | etot = -33.5644506194103 +79000 ekin = 23.6362408803455 | erot = 15.1573231058556 | epot = -72.3580146069965 | etot = -33.5644506207955 +80000 ekin = 23.6008292998183 | erot = 15.4801164769237 | epot = -72.6453963992505 | etot = -33.5644506225085 +81000 ekin = 23.6479278988512 | erot = 15.8366782045229 | epot = -73.0490567276813 | etot = -33.5644506243072 +82000 ekin = 23.763195852744 | erot = 16.2135577483195 | epot = -73.541204227137 | etot = -33.5644506260735 +83000 ekin = 23.93133805131 | erot = 16.5989137528028 | epot = -74.0947024318273 | etot = -33.5644506277145 +84000 ekin = 24.1405337461498 | erot = 16.9832739889214 | epot = -74.6882583637893 | etot = -33.5644506287181 +85000 ekin = 24.3851366362468 | erot = 17.3594190811792 | epot = -75.3090063475356 | etot = -33.5644506301095 +86000 ekin = 24.6499622429188 | erot = 17.7229731863038 | epot = -75.937386060464 | etot = -33.5644506312414 +87000 ekin = 24.9195866966175 | erot = 18.0734917202536 | epot = -76.5575290489239 | etot = -33.5644506320529 +88000 ekin = 25.1793742014134 | erot = 18.4146339772087 | epot = -77.1584588111687 | etot = -33.5644506325466 +89000 ekin = 25.4156568494637 | erot = 18.753968669385 | epot = -77.7340761514942 | etot = -33.5644506326455 +90000 ekin = 25.6096840035671 | erot = 19.1040901404621 | epot = -78.2782247770918 | etot = -33.5644506330626 +91000 ekin = 25.7348417969792 | erot = 19.4865010462193 | epot = -78.7857934757851 | etot = -33.5644506325866 +92000 ekin = 25.7824117490222 | erot = 19.9168308436387 | epot = -79.2636932257648 | etot = -33.5644506331039 +93000 ekin = 25.7436484203088 | erot = 20.4015276208854 | epot = -79.7096266744372 | etot = -33.564450633243 +94000 ekin = 25.6107487399104 | erot = 20.949881961115 | epot = -80.1250813341981 | etot = -33.5644506331727 +95000 ekin = 25.3788454256131 | erot = 21.5718811146881 | epot = -80.5151771730697 | etot = -33.5644506327685 +96000 ekin = 25.0476635684687 | erot = 22.2778886106639 | epot = -80.8900028110571 | etot = -33.5644506319245 +97000 ekin = 24.6228037012584 | erot = 23.0785820232847 | epot = -81.2658363557742 | etot = -33.564450631231 +98000 ekin = 24.1163650303316 | erot = 23.980262455687 | epot = -81.6610781157268 | etot = -33.5644506297082 +99000 ekin = 23.5467601995482 | erot = 24.9897227937605 | epot = -82.1009336213136 | etot = -33.5644506280048 +100000 ekin = 22.9377076830221 | erot = 26.112544428779 | epot = -82.6147027382293 | etot = -33.5644506264282 +101000 ekin = 22.3162402354096 | erot = 27.3495277986626 | epot = -83.2302186594371 | etot = -33.5644506253649 +102000 ekin = 21.7099673799529 | erot = 28.6941289887159 | epot = -83.9685469938564 | etot = -33.5644506251876 +103000 ekin = 21.1440927333112 | erot = 30.1304131051784 | epot = -84.8389564645821 | etot = -33.5644506260925 +104000 ekin = 20.639036073264 | erot = 31.6318076720505 | epot = -85.8352943737208 | etot = -33.5644506284063 +105000 ekin = 20.2097356177992 | erot = 33.155951127779 | epot = -86.9301373769384 | etot = -33.5644506313601 +106000 ekin = 19.8659962936204 | erot = 34.6591523175009 | epot = -88.0895992441982 | etot = -33.5644506330769 +107000 ekin = 19.6196926152642 | erot = 36.1003389899193 | epot = -89.2844822415487 | etot = -33.5644506363652 +108000 ekin = 19.4737764770437 | erot = 37.4404659122968 | epot = -90.4786930287769 | etot = -33.5644506394364 +109000 ekin = 19.4257211237998 | erot = 38.6395727467532 | epot = -91.6297445157463 | etot = -33.5644506451932 +110000 ekin = 19.4643317381198 | erot = 39.6495422786743 | epot = -92.6783246653681 | etot = -33.564450648574 +111000 ekin = 19.5812097010477 | erot = 40.4340503208624 | epot = -93.5797106732505 | etot = -33.5644506513404 +112000 ekin = 19.7688752467926 | erot = 40.9641614007962 | epot = -94.297487301236 | etot = -33.5644506536472 +113000 ekin = 20.0199352606443 | erot = 41.2235617686336 | epot = -94.8079476827577 | etot = -33.5644506534798 +114000 ekin = 20.3316783135453 | erot = 41.2208106095024 | epot = -95.1169395739077 | etot = -33.56445065086 +115000 ekin = 20.7092934859803 | erot = 40.9902193450322 | epot = -95.2639634785888 | etot = -33.5644506475763 +116000 ekin = 21.1584070130043 | erot = 40.5711692188877 | epot = -95.2940268780899 | etot = -33.5644506461979 +117000 ekin = 21.6717401642267 | erot = 40.0068194492192 | epot = -95.2430102574592 | etot = -33.5644506440133 +118000 ekin = 22.2304498749665 | erot = 39.3449170916981 | epot = -95.1398176087205 | etot = -33.5644506420559 +119000 ekin = 22.8040322747498 | erot = 38.6279078104772 | epot = -94.9963907285437 | etot = -33.5644506433167 +120000 ekin = 23.3636455910773 | erot = 37.8733163419346 | epot = -94.8014125775743 | etot = -33.5644506445623 +121000 ekin = 23.8883342479557 | erot = 37.0853024873734 | epot = -94.5380873807793 | etot = -33.5644506454502 +122000 ekin = 24.3628295450724 | erot = 36.2617521254169 | epot = -94.1890323184744 | etot = -33.5644506479851 +123000 ekin = 24.7728939422973 | erot = 35.3896441641822 | epot = -93.7269887541634 | etot = -33.564450647684 +124000 ekin = 25.1206142173503 | erot = 34.4655545655721 | epot = -93.1506194284831 | etot = -33.5644506455608 +125000 ekin = 25.4216604350096 | erot = 33.503516320942 | epot = -92.4896273979272 | etot = -33.5644506419756 +126000 ekin = 25.6927735129487 | erot = 32.5281184075612 | epot = -91.7853425611144 | etot = -33.5644506406046 +127000 ekin = 25.9460883081157 | erot = 31.5650113724921 | epot = -91.0755503181686 | etot = -33.5644506375608 +128000 ekin = 26.1993872383113 | erot = 30.6366650539312 | epot = -90.4005029275328 | etot = -33.5644506352904 +129000 ekin = 26.4652741312988 | erot = 29.761033950875 | epot = -89.790758715097 | etot = -33.5644506329232 +130000 ekin = 26.7486727551143 | erot = 28.9506137583675 | epot = -89.2637371464425 | etot = -33.5644506329608 +131000 ekin = 27.0469092028967 | erot = 28.2034442942545 | epot = -88.8148041302784 | etot = -33.5644506331273 +132000 ekin = 27.354287486523 | erot = 27.516081388701 | epot = -88.4348195084624 | etot = -33.5644506332384 +133000 ekin = 27.6627378161327 | erot = 26.888810791231 | epot = -88.1159992405597 | etot = -33.564450633196 +134000 ekin = 27.967292318186 | erot = 26.3214524159643 | epot = -87.8531953671446 | etot = -33.5644506329943 +135000 ekin = 28.2641150378973 | erot = 25.8141340320123 | epot = -87.6426997025848 | etot = -33.5644506326751 +136000 ekin = 28.5509978141275 | erot = 25.3673179322137 | epot = -87.4827663786045 | etot = -33.5644506322633 +137000 ekin = 28.8259159092095 | erot = 24.9801644637669 | epot = -87.3705310053013 | etot = -33.5644506323249 +138000 ekin = 29.0842610649225 | erot = 24.6492546073972 | epot = -87.2979663044031 | etot = -33.5644506320834 +139000 ekin = 29.3272222877147 | erot = 24.3700782380114 | epot = -87.2617511574221 | etot = -33.5644506316961 +140000 ekin = 29.5579798491409 | erot = 24.1376580585839 | epot = -87.2600885391577 | etot = -33.5644506314329 +141000 ekin = 29.7799846346147 | erot = 23.946242993064 | epot = -87.2906782589293 | etot = -33.5644506312505 +142000 ekin = 29.9959841884821 | erot = 23.7899704636108 | epot = -87.3504052832972 | etot = -33.5644506312043 +143000 ekin = 30.20703491277 | erot = 23.6632996950733 | epot = -87.4347852391637 | etot = -33.5644506313204 +144000 ekin = 30.411884002902 | erot = 23.5613798569439 | epot = -87.537714491437 | etot = -33.564450631591 +145000 ekin = 30.606845687222 | erot = 23.4803656669174 | epot = -87.6516619861197 | etot = -33.5644506319804 +146000 ekin = 30.786123077816 | erot = 23.4176420010831 | epot = -87.7682157113377 | etot = -33.5644506324387 +147000 ekin = 30.9424364770354 | erot = 23.3719366394343 | epot = -87.878823749381 | etot = -33.5644506329113 +148000 ekin = 31.0677916134895 | erot = 23.343321608025 | epot = -87.9755638548643 | etot = -33.5644506333498 +149000 ekin = 31.1542520331538 | erot = 23.3331254537238 | epot = -88.0518281205882 | etot = -33.5644506337106 +150000 ekin = 31.1946418128191 | erot = 23.3437996409618 | epot = -88.1028920877408 | etot = -33.5644506339599 +151000 ekin = 31.183806383935 | erot = 23.3785936220274 | epot = -88.1268506398047 | etot = -33.5644506338423 +152000 ekin = 31.1202290278342 | erot = 23.4412183836801 | epot = -88.1258980452558 | etot = -33.5644506337415 +153000 ekin = 31.0032553217694 | erot = 23.5372189789098 | epot = -88.1049249338573 | etot = -33.5644506331782 +154000 ekin = 30.8354559406818 | erot = 23.6729952127027 | epot = -88.0729017863056 | etot = -33.5644506329211 +155000 ekin = 30.6186135870613 | erot = 23.8551009557717 | epot = -88.0381651751801 | etot = -33.564450632347 +156000 ekin = 30.3571457582689 | erot = 24.0914721103803 | epot = -88.0130685002393 | etot = -33.5644506315902 +157000 ekin = 30.057410850046 | erot = 24.3907046676107 | epot = -88.012566148493 | etot = -33.5644506308362 +158000 ekin = 29.7256756923437 | erot = 24.762556719639 | epot = -88.0526830421884 | etot = -33.5644506302057 +159000 ekin = 29.3667041508031 | erot = 25.2124449846246 | epot = -88.1435997656418 | etot = -33.5644506302141 +160000 ekin = 28.9829375848383 | erot = 25.7406189361283 | epot = -88.2880071520223 | etot = -33.5644506310558 +161000 ekin = 28.5708031098758 | erot = 26.3449808633592 | epot = -88.4802346049617 | etot = -33.5644506317267 +162000 ekin = 28.1278607476191 | erot = 27.0188065006254 | epot = -88.7111178809976 | etot = -33.564450632753 +163000 ekin = 27.6515523776561 | erot = 27.7508923428494 | epot = -88.9668953542198 | etot = -33.5644506337143 +164000 ekin = 27.1398166575548 | erot = 28.5265897115537 | epot = -89.2308570046245 | etot = -33.564450635516 +165000 ekin = 26.59018012942 | erot = 29.3236809534503 | epot = -89.4783117201368 | etot = -33.5644506372666 +166000 ekin = 26.0027550424038 | erot = 30.1148491025895 | epot = -89.6820547838353 | etot = -33.564450638842 +167000 ekin = 25.3815734826451 | erot = 30.8714146428701 | epot = -89.8174387656406 | etot = -33.5644506401255 +168000 ekin = 24.7338280126237 | erot = 31.5656853660197 | epot = -89.8639640196521 | etot = -33.5644506410087 +169000 ekin = 24.0691061638315 | erot = 32.1733410341242 | epot = -89.8068978394117 | etot = -33.564450641456 +170000 ekin = 23.3986380903856 | erot = 32.6761770397929 | epot = -89.6392657713649 | etot = -33.5644506411864 +171000 ekin = 22.7350947047576 | erot = 33.0649339609238 | epot = -89.3644793058787 | etot = -33.5644506401972 +172000 ekin = 22.0927595064345 | erot = 33.3397459263048 | epot = -88.9969560711814 | etot = -33.5644506384421 +173000 ekin = 21.4881436133131 | erot = 33.5098602953131 | epot = -88.5624545444177 | etot = -33.5644506357915 +174000 ekin = 20.9424106184029 | erot = 33.5950638981387 | epot = -88.1019251458152 | etot = -33.5644506292736 +175000 ekin = 20.4887725385188 | erot = 33.6332952588445 | epot = -87.6865184248663 | etot = -33.5644506275031 +176000 ekin = 20.1459992745576 | erot = 33.6413286939825 | epot = -87.351778594707 | etot = -33.564450626167 +177000 ekin = 19.9273952403355 | erot = 33.6264319072463 | epot = -87.1182777732003 | etot = -33.5644506256185 +178000 ekin = 19.8405268115202 | erot = 33.5862782738567 | epot = -86.9912557124967 | etot = -33.5644506271198 +179000 ekin = 19.8828425829329 | erot = 33.5043404166444 | epot = -86.9516336276337 | etot = -33.5644506280564 +180000 ekin = 20.0524881206169 | erot = 33.3671042345424 | epot = -86.9840429849014 | etot = -33.5644506297421 +181000 ekin = 20.3414841297263 | erot = 33.1581782006462 | epot = -87.0641129622371 | etot = -33.5644506318646 +182000 ekin = 20.7352057198159 | erot = 32.8612622822523 | epot = -87.1609186361345 | etot = -33.5644506340663 +183000 ekin = 21.2137106223586 | erot = 32.4647477949406 | epot = -87.2429090531987 | etot = -33.5644506358994 +184000 ekin = 21.7537587720613 | erot = 31.9655803613327 | epot = -87.2837897705835 | etot = -33.5644506371895 +185000 ekin = 22.3286746031838 | erot = 31.3708022039154 | epot = -87.263927444786 | etot = -33.5644506376868 +186000 ekin = 22.9115100132845 | erot = 30.6990331536428 | epot = -87.1749938042474 | etot = -33.5644506373201 +187000 ekin = 23.4775030152572 | erot = 29.9792070479707 | epot = -87.0211606994407 | etot = -33.5644506362127 +188000 ekin = 24.0059463479901 | erot = 29.2469949106332 | epot = -86.8173918933289 | etot = -33.5644506347057 +189000 ekin = 24.4809955944174 | erot = 28.5392131436642 | epot = -86.5846593713795 | etot = -33.5644506332979 +190000 ekin = 24.8911658073071 | erot = 27.8871249849441 | epot = -86.3427414247871 | etot = -33.5644506325359 +191000 ekin = 25.2275609419512 | erot = 27.3101259966536 | epot = -86.1021375715765 | etot = -33.5644506329717 +192000 ekin = 25.4831011426741 | erot = 26.8121375634346 | epot = -85.8596893403555 | etot = -33.5644506342468 +193000 ekin = 25.2930335715097 | erot = 26.641089195829 | epot = -85.4985734034392 | etot = -33.5644506361005 +194000 ekin = 25.0352601614021 | erot = 26.652526548361 | epot = -85.2522373921847 | etot = -33.5644506824216 +195000 ekin = 25.0363508840831 | erot = 26.2378500699574 | epot = -84.838651623646 | etot = -33.5644506696055 +196000 ekin = 24.9648942549683 | erot = 25.7868302418778 | epot = -84.3161751669049 | etot = -33.5644506700588 +197000 ekin = 24.8200850732436 | erot = 25.3002719383815 | epot = -83.684807680627 | etot = -33.5644506690019 +198000 ekin = 24.6172884588533 | erot = 24.7762496503829 | epot = -82.957988775829 | etot = -33.5644506665928 +199000 ekin = 24.3770483830299 | erot = 24.2259949153857 | epot = -82.1674939619529 | etot = -33.5644506635372 +200000 ekin = 24.122436002035 | erot = 23.6691820640912 | epot = -81.3560687261623 | etot = -33.5644506600361 +201000 ekin = 23.8775516468524 | erot = 23.129174398578 | epot = -80.5711767022531 | etot = -33.5644506568227 +202000 ekin = 23.6646103059802 | erot = 22.6276096876317 | epot = -79.856670647895 | etot = -33.5644506542831 +203000 ekin = 23.5017139925634 | erot = 22.1809863327408 | epot = -79.2471509779163 | etot = -33.5644506526121 +204000 ekin = 23.4012931943709 | erot = 21.7992926193403 | epot = -78.7650364652273 | etot = -33.564450651516 +205000 ekin = 23.3698442687857 | erot = 21.4883950765935 | epot = -78.4226899967305 | etot = -33.5644506513513 +206000 ekin = 23.4080277663952 | erot = 21.2503388252223 | epot = -78.222817243383 | etot = -33.5644506517654 +207000 ekin = 23.510672424505 | erot = 21.0828853352514 | epot = -78.1580084122941 | etot = -33.5644506525377 +208000 ekin = 23.668353418069 | erot = 20.9827921925506 | epot = -78.2155962640904 | etot = -33.5644506534708 +209000 ekin = 23.8319531636404 | erot = 20.8686960092894 | epot = -78.2650998050505 | etot = -33.5644506321207 +210000 ekin = 24.1634900876545 | erot = 20.8246815259943 | epot = -78.5526222834943 | etot = -33.5644506698455 +211000 ekin = 24.4545474929207 | erot = 20.8320949387518 | epot = -78.8510930934304 | etot = -33.564450661758 +212000 ekin = 24.7210588847004 | erot = 20.8889178093638 | epot = -79.1744273565512 | etot = -33.564450662487 +213000 ekin = 24.9762555918736 | erot = 20.995657067092 | epot = -79.5363633251364 | etot = -33.5644506661708 +214000 ekin = 25.2054830046564 | erot = 21.1345527593257 | epot = -79.904486431005 | etot = -33.5644506670229 +215000 ekin = 25.4055444850595 | erot = 21.2948000239986 | epot = -80.2647951766001 | etot = -33.564450667542 +216000 ekin = 25.5773395550173 | erot = 21.4659469017842 | epot = -80.6077371248694 | etot = -33.5644506680679 +217000 ekin = 25.7224226234168 | erot = 21.6383314527717 | epot = -80.9252047446809 | etot = -33.5644506684925 +218000 ekin = 25.8456307141236 | erot = 21.7996006617657 | epot = -81.2096820449196 | etot = -33.5644506690303 +219000 ekin = 25.9524523541736 | erot = 21.9358336225136 | epot = -81.4527366463228 | etot = -33.5644506696356 +220000 ekin = 26.0480501371294 | erot = 22.0331400323276 | epot = -81.6456408394172 | etot = -33.5644506699602 +221000 ekin = 26.1377559921142 | erot = 22.0801399062462 | epot = -81.7823465685532 | etot = -33.5644506701928 +222000 ekin = 26.2262421157048 | erot = 22.0692633440543 | epot = -81.859956129764 | etot = -33.564450670005 +223000 ekin = 26.3184403630266 | erot = 21.9982474658049 | epot = -81.8811384982253 | etot = -33.5644506693938 +224000 ekin = 26.4171271373519 | erot = 21.8710288815675 | epot = -81.8526066880913 | etot = -33.5644506691719 +225000 ekin = 26.5225389104719 | erot = 21.6965423523057 | epot = -81.7835319309085 | etot = -33.5644506681309 +226000 ekin = 26.7157923548783 | erot = 21.3119214437842 | epot = -81.5921644821736 | etot = -33.5644506835112 +227000 ekin = 27.2484396437764 | erot = 20.6374955149859 | epot = -81.4503858460509 | etot = -33.5644506872886 +228000 ekin = 27.5078528971482 | erot = 20.2748179574152 | epot = -81.3471215226765 | etot = -33.564450668113 +229000 ekin = 27.6312830550944 | erot = 19.9858964954709 | epot = -81.1816302175473 | etot = -33.564450666982 +230000 ekin = 27.7676058404246 | erot = 19.7189438600613 | epot = -81.0510003675302 | etot = -33.5644506670444 +231000 ekin = 27.9171898995783 | erot = 19.4851196432287 | epot = -80.9667602108582 | etot = -33.5644506680513 +232000 ekin = 28.075807909498 | erot = 19.2892055600519 | epot = -80.9294641380373 | etot = -33.5644506684874 +233000 ekin = 28.2354888581722 | erot = 19.1284398309988 | epot = -80.9283793559407 | etot = -33.5644506667697 +234000 ekin = 28.3953039485459 | erot = 19.0132859353609 | epot = -80.9730405513788 | etot = -33.564450667472 +235000 ekin = 28.5569493494506 | erot = 18.9585387746691 | epot = -81.0799387921407 | etot = -33.564450668021 +236000 ekin = 28.7166448189613 | erot = 18.9671002034186 | epot = -81.2481956905202 | etot = -33.5644506681403 +237000 ekin = 28.8725023819759 | erot = 19.0433381874627 | epot = -81.4802912374047 | etot = -33.5644506679661 +238000 ekin = 29.0257746255977 | erot = 19.1916941122354 | epot = -81.781919405367 | etot = -33.5644506675339 +239000 ekin = 29.1795842186893 | erot = 19.4168064167824 | epot = -82.1608413029194 | etot = -33.5644506674477 +240000 ekin = 29.3337146102013 | erot = 19.7090725309664 | epot = -82.6072378098102 | etot = -33.5644506686425 +241000 ekin = 29.4868078967125 | erot = 20.0596352268188 | epot = -83.1108937928375 | etot = -33.5644506693062 +242000 ekin = 29.6351003169461 | erot = 20.4605457842952 | epot = -83.6600967717312 | etot = -33.5644506704898 +243000 ekin = 29.8921802425375 | erot = 20.6958964400281 | epot = -84.1525273495514 | etot = -33.5644506669859 +244000 ekin = 30.2594419587798 | erot = 20.964961730853 | epot = -84.7888543939581 | etot = -33.5644507043253 +245000 ekin = 30.3074620328625 | erot = 21.308999500704 | epot = -85.1809122847658 | etot = -33.5644507511994 +246000 ekin = 30.6998172933751 | erot = 21.0861202554954 | epot = -85.3503880690886 | etot = -33.5644505202181 +247000 ekin = 31.2652124059134 | erot = 21.7433599271938 | epot = -86.5730230770323 | etot = -33.5644507439251 +248000 ekin = 31.2039013197185 | erot = 22.3578318778188 | epot = -87.1261839420136 | etot = -33.5644507444763 +249000 ekin = 31.0628965882796 | erot = 22.9361503364912 | epot = -87.5634976683527 | etot = -33.5644507435818 +250000 ekin = 30.8544219835667 | erot = 23.4738999845995 | epot = -87.8927727106867 | etot = -33.5644507425205 +251000 ekin = 30.5979929542448 | erot = 23.973249537305 | epot = -88.1356932313339 | etot = -33.5644507397841 +252000 ekin = 30.3186084933224 | erot = 24.447023432737 | epot = -88.3300826628831 | etot = -33.5644507368237 +253000 ekin = 30.0416328683412 | erot = 24.9117142614702 | epot = -88.5177978640591 | etot = -33.5644507342476 +254000 ekin = 29.6651322242409 | erot = 25.3352238225117 | epot = -88.5648072260424 | etot = -33.5644511792898 +255000 ekin = 27.9972596304248 | erot = 25.3436445664535 | epot = -86.9053550133662 | etot = -33.5644508164878 +256000 ekin = 27.4480536507435 | erot = 26.2038023388295 | epot = -87.2163067908443 | etot = -33.5644508012713 +257000 ekin = 28.5107044681316 | erot = 27.5793602338718 | epot = -89.6545158781981 | etot = -33.5644511761947 +258000 ekin = 28.9485040029364 | erot = 27.9141399631527 | epot = -90.4270947740165 | etot = -33.5644508079275 +259000 ekin = 29.1923898090981 | erot = 28.2760336628793 | epot = -91.0328742826499 | etot = -33.5644508106724 +260000 ekin = 29.442065950696 | erot = 28.6795119903338 | epot = -91.6860287571124 | etot = -33.5644508160826 +261000 ekin = 29.6845039883694 | erot = 29.1068404637727 | epot = -92.3557952702589 | etot = -33.5644508181168 +262000 ekin = 29.8834680797453 | erot = 29.5461970803508 | epot = -92.9941159814699 | etot = -33.5644508213738 +263000 ekin = 30.0159351907403 | erot = 29.9649097381375 | epot = -93.5452957538687 | etot = -33.5644508249909 +264000 ekin = 30.0524877646951 | erot = 30.3384906869752 | epot = -93.9554292802054 | etot = -33.5644508285351 +265000 ekin = 29.9659450397006 | erot = 30.6431999053458 | epot = -94.1735957767029 | etot = -33.5644508316564 +266000 ekin = 29.7355380957043 | erot = 30.8554934503359 | epot = -94.1554823800756 | etot = -33.5644508340354 +267000 ekin = 29.350217253122 | erot = 30.9531552650632 | epot = -93.8678233536458 | etot = -33.5644508354606 +268000 ekin = 28.8109215599824 | erot = 30.9159121160793 | epot = -93.2912845119104 | etot = -33.5644508358487 +269000 ekin = 28.1312299025676 | erot = 30.72588001067 | epot = -92.4215607498475 | etot = -33.5644508366099 +270000 ekin = 27.3365120330892 | erot = 30.3685462543054 | epot = -91.2695091419232 | etot = -33.5644508545286 +271000 ekin = 26.4621552466015 | erot = 29.8348321072944 | epot = -89.8614382054951 | etot = -33.5644508515991 +272000 ekin = 25.5514537840266 | erot = 29.1238715109503 | epot = -88.2397761424711 | etot = -33.5644508474942 +273000 ekin = 24.6528090192241 | erot = 28.2453291639337 | epot = -86.4625890255924 | etot = -33.5644508424347 +274000 ekin = 23.821234650199 | erot = 27.2200000603148 | epot = -84.6056855414306 | etot = -33.5644508309167 +275000 ekin = 22.972977788893 | erot = 26.0804823635616 | epot = -82.6179111120453 | etot = -33.5644509595907 +276000 ekin = 22.0549791970788 | erot = 24.8883860441621 | epot = -80.507816055329 | etot = -33.564450814088 +277000 ekin = 22.2918454486476 | erot = 23.6844629884912 | epot = -79.5407594438925 | etot = -33.5644510067537 +278000 ekin = 22.2933944834357 | erot = 22.3796695906513 | epot = -78.237514901963 | etot = -33.5644508278759 +279000 ekin = 22.3659748249692 | erot = 21.1183819744112 | epot = -77.0488076286914 | etot = -33.5644508293109 +280000 ekin = 22.5183002078395 | erot = 19.9334324614475 | epot = -76.0161834966364 | etot = -33.5644508273493 +281000 ekin = 22.7529481191282 | erot = 18.8478601493533 | epot = -75.1652590940401 | etot = -33.5644508255585 +282000 ekin = 23.0795879184844 | erot = 17.877696647541 | epot = -74.5217353872615 | etot = -33.5644508212361 +283000 ekin = 23.5210121271395 | erot = 17.0345324476772 | epot = -74.1199953957519 | etot = -33.5644508209352 +284000 ekin = 24.0799247559117 | erot = 16.3233784659049 | epot = -73.9677540517901 | etot = -33.5644508299735 +285000 ekin = 24.7785446246702 | erot = 15.7478244913859 | epot = -74.0908199422723 | etot = -33.5644508262162 +286000 ekin = 25.6368387345602 | erot = 15.3047487828053 | epot = -74.5060383422943 | etot = -33.5644508249288 +287000 ekin = 26.6214548224918 | erot = 14.9922504829504 | epot = -75.1781561309387 | etot = -33.5644508254965 +288000 ekin = 27.7267158888742 | erot = 14.8012865017222 | epot = -76.092453221868 | etot = -33.5644508312716 +289000 ekin = 28.8920167227402 | erot = 14.7169892845884 | epot = -77.1734568439709 | etot = -33.5644508366423 +290000 ekin = 30.0553666648459 | erot = 14.7251675417739 | epot = -78.3449850482838 | etot = -33.5644508416639 +291000 ekin = 31.1595769632409 | erot = 14.8119291202727 | epot = -79.5359569291001 | etot = -33.5644508455866 +292000 ekin = 32.1608216689788 | erot = 14.9640713088948 | epot = -80.6893438261594 | etot = -33.5644508482858 +293000 ekin = 33.0319319380116 | erot = 15.1681739054538 | epot = -81.7645566935981 | etot = -33.5644508501327 +294000 ekin = 33.7599421346893 | erot = 15.408810677985 | epot = -82.7332036642727 | etot = -33.5644508515984 +295000 ekin = 34.3413485939618 | erot = 15.6673943342359 | epot = -83.5731937811138 | etot = -33.5644508529161 +296000 ekin = 34.7782829446679 | erot = 15.9229210434156 | epot = -84.2656548420787 | etot = -33.5644508539951 +297000 ekin = 35.0767101392297 | erot = 16.1546669536392 | epot = -84.7958279474613 | etot = -33.5644508545924 +298000 ekin = 35.2457989813398 | erot = 16.3457320030263 | epot = -85.1559818388994 | etot = -33.5644508545332 +299000 ekin = 35.2970066855107 | erot = 16.4859983979418 | epot = -85.3474559372914 | etot = -33.5644508538389 +300000 ekin = 35.2422237261552 | erot = 16.573594168153 | epot = -85.380268746981 | etot = -33.5644508526728 +301000 ekin = 35.0916597610679 | erot = 16.6147820199689 | epot = -85.2708926322436 | etot = -33.5644508512068 +302000 ekin = 34.8528128910437 | erot = 16.6227287108284 | epot = -85.0399924513857 | etot = -33.5644508495136 +303000 ekin = 34.5312597670471 | erot = 16.6156181966321 | epot = -84.7113288112829 | etot = -33.5644508476037 +304000 ekin = 34.131367434132 | erot = 16.6227567332235 | epot = -84.3185750111405 | etot = -33.5644508437849 +305000 ekin = 33.6571822643369 | erot = 16.6720234605658 | epot = -83.8936565670678 | etot = -33.5644508421651 +306000 ekin = 33.1151986332002 | erot = 16.7769746117295 | epot = -83.4566240858641 | etot = -33.5644508409344 +307000 ekin = 32.5134330702729 | erot = 16.9437629168019 | epot = -83.0216468273944 | etot = -33.5644508403197 +308000 ekin = 31.8601474906691 | erot = 17.1694637372836 | epot = -82.5940620683869 | etot = -33.5644508404342 +309000 ekin = 31.1628016434418 | erot = 17.4420089824945 | epot = -82.1692614669022 | etot = -33.5644508409659 +310000 ekin = 30.4284939703051 | erot = 17.7430091432334 | epot = -81.7359539560319 | etot = -33.5644508424934 +311000 ekin = 29.6636970636957 | erot = 18.0450727085003 | epot = -81.2732206157428 | etot = -33.5644508435468 +312000 ekin = 28.8763119838117 | erot = 18.3211026917138 | epot = -80.7618655199236 | etot = -33.5644508443981 +313000 ekin = 28.0757317031842 | erot = 18.5482322979291 | epot = -80.1884148456634 | etot = -33.5644508445501 +314000 ekin = 27.2754576014843 | erot = 18.7102692133756 | epot = -79.5501776586764 | etot = -33.5644508438165 +315000 ekin = 26.4927512875096 | erot = 18.8002978244007 | epot = -78.8574999542301 | etot = -33.5644508423198 +316000 ekin = 25.747682520664 | erot = 18.8201859999041 | epot = -78.132319360867 | etot = -33.564450840299 +317000 ekin = 25.0614905058277 | erot = 18.7788964667723 | epot = -77.4048378106377 | etot = -33.5644508380377 +318000 ekin = 24.4546904068649 | erot = 18.6903703700934 | epot = -76.7095116127357 | etot = -33.5644508357774 +319000 ekin = 23.9454326766056 | erot = 18.5716676910418 | epot = -76.0815512013104 | etot = -33.564450833663 +320000 ekin = 23.5484361618332 | erot = 18.4417359442004 | epot = -75.5546229377731 | etot = -33.5644508317395 +321000 ekin = 23.2745454666142 | erot = 18.3209670206188 | epot = -75.159963317225 | etot = -33.5644508299921 +322000 ekin = 23.1307065450427 | erot = 18.2311244116958 | epot = -74.9262817851812 | etot = -33.5644508284427 +323000 ekin = 23.1199305195539 | erot = 18.1948729378857 | epot = -74.8792542846864 | etot = -33.5644508272467 +324000 ekin = 23.2402241371604 | erot = 18.2346442880494 | epot = -75.0393192519605 | etot = -33.5644508267507 +325000 ekin = 23.4710021372648 | erot = 18.3668956954565 | epot = -75.4023486640661 | etot = -33.5644508313448 +326000 ekin = 23.7795455090648 | erot = 18.5932769386575 | epot = -75.9372732822622 | etot = -33.5644508345399 +327000 ekin = 24.1343713308685 | erot = 18.9009306659146 | epot = -76.5997528363167 | etot = -33.5644508395337 +328000 ekin = 24.4953646019599 | erot = 19.2611055950044 | epot = -77.3209210428185 | etot = -33.5644508458542 +329000 ekin = 24.8184483226243 | erot = 19.6309716494425 | epot = -78.0138708244921 | etot = -33.5644508524254 +330000 ekin = 25.0648153577033 | erot = 19.9600875039469 | epot = -78.5893537191492 | etot = -33.564450857499 +331000 ekin = 25.2101383722027 | erot = 20.2008919381154 | epot = -78.9754811706424 | etot = -33.5644508603242 +332000 ekin = 25.2457706638964 | erot = 20.3248269291664 | epot = -79.1350484526804 | etot = -33.5644508596175 +333000 ekin = 25.1861890029755 | erot = 20.3296166389972 | epot = -79.080256497531 | etot = -33.5644508555582 +334000 ekin = 25.06621909807 | erot = 20.2399843242203 | epot = -78.8706542714784 | etot = -33.5644508491881 +335000 ekin = 24.9333683336748 | erot = 20.1009816218885 | epot = -78.5988007975495 | etot = -33.5644508419862 +336000 ekin = 24.8381114575746 | erot = 19.9670256544153 | epot = -78.3695879473404 | etot = -33.5644508353505 +337000 ekin = 24.8247545151604 | erot = 19.8908557635149 | epot = -78.2800611094823 | etot = -33.564450830807 +338000 ekin = 24.9246805342402 | erot = 19.9088859975838 | epot = -78.3980173598233 | etot = -33.5644508279992 +339000 ekin = 25.1522743470225 | erot = 20.043365846569 | epot = -78.7600910209592 | etot = -33.5644508273677 +340000 ekin = 25.5040328015065 | erot = 20.3063243572631 | epot = -79.3748079874543 | etot = -33.5644508286847 +341000 ekin = 25.9593882032928 | erot = 20.6972938179576 | epot = -80.2211328527409 | etot = -33.5644508314906 +342000 ekin = 26.4842114255991 | erot = 21.206040618102 | epot = -81.2547028790046 | etot = -33.5644508353035 +343000 ekin = 27.0356929913546 | erot = 21.8153279723555 | epot = -82.4154718032949 | etot = -33.5644508395848 +344000 ekin = 27.567697334587 | erot = 22.5033872894653 | epot = -83.6355354678824 | etot = -33.5644508438302 +345000 ekin = 28.0359749647809 | erot = 23.2463366467822 | epot = -84.846762459203 | etot = -33.5644508476399 +346000 ekin = 28.4026013553742 | erot = 24.0201112992316 | epot = -85.9871635053201 | etot = -33.5644508507143 +347000 ekin = 28.6398915195253 | erot = 24.8020103746405 | epot = -87.0063527468454 | etot = -33.5644508526796 +348000 ekin = 28.7326075378057 | erot = 25.5714490943132 | epot = -87.8685074861033 | etot = -33.5644508539845 +349000 ekin = 28.6752584344467 | erot = 26.310018084166 | epot = -88.54972737313 | etot = -33.5644508545173 +350000 ekin = 28.4730637357388 | erot = 27.0009502159403 | epot = -89.038464806251 | etot = -33.5644508545719 +351000 ekin = 28.139537848467 | erot = 27.6270646737408 | epot = -89.3310533768684 | etot = -33.5644508546605 +352000 ekin = 27.6929580738718 | erot = 28.1676652362932 | epot = -89.4250741654184 | etot = -33.5644508552534 +353000 ekin = 27.1526950366655 | erot = 28.5958100265632 | epot = -89.3129559197891 | etot = -33.5644508565604 +354000 ekin = 26.5365141387242 | erot = 28.8781341172769 | epot = -88.9790991143028 | etot = -33.5644508583017 +355000 ekin = 25.859879983625 | erot = 28.979303109793 | epot = -88.4036339530082 | etot = -33.5644508595902 +356000 ekin = 25.1375717946349 | erot = 28.8722956886234 | epot = -87.5743183425605 | etot = -33.5644508593022 +357000 ekin = 24.3868741548746 | erot = 28.5495289602174 | epot = -86.5008539717697 | etot = -33.5644508566778 +358000 ekin = 23.6300778926847 | erot = 28.0297879777441 | epot = -85.2243167222827 | etot = -33.5644508518539 +359000 ekin = 22.8939201469121 | erot = 27.3556770360709 | epot = -83.8140480289405 | etot = -33.5644508459575 +360000 ekin = 22.2065780073029 | erot = 26.5834479667625 | epot = -82.3544768140978 | etot = -33.5644508400324 +361000 ekin = 21.5986345635183 | erot = 25.7744654427431 | epot = -80.9375508371388 | etot = -33.5644508308774 +362000 ekin = 21.1083260621098 | erot = 24.989507840873 | epot = -79.6622847318363 | etot = -33.5644508288535 +363000 ekin = 20.7375100619861 | erot = 24.2576398933005 | epot = -78.5596007834792 | etot = -33.5644508281925 +364000 ekin = 20.4760033679782 | erot = 23.5946470164008 | epot = -77.6351012127697 | etot = -33.5644508283907 +365000 ekin = 20.3079089893774 | erot = 23.0095138965374 | epot = -76.8818737148743 | etot = -33.5644508289595 +366000 ekin = 20.2147979336069 | erot = 22.5083719357563 | epot = -76.2876206988662 | etot = -33.564450829503 +367000 ekin = 20.1786185360507 | erot = 22.0973297017962 | epot = -75.8403990676676 | etot = -33.5644508298207 +368000 ekin = 20.1837486799377 | erot = 21.783527063494 | epot = -75.5317265732851 | etot = -33.5644508298534 +369000 ekin = 20.2182310118496 | erot = 21.5747388187329 | epot = -75.3574206602588 | etot = -33.5644508296764 +370000 ekin = 20.2742556079346 | erot = 21.4781104693601 | epot = -75.3168169068273 | etot = -33.5644508295326 +371000 ekin = 20.3477066126786 | erot = 21.4982876397919 | epot = -75.4104450816055 | etot = -33.5644508291351 +372000 ekin = 20.4391769085933 | erot = 21.6370751258538 | epot = -75.6407028633516 | etot = -33.5644508289045 +373000 ekin = 20.5523906694389 | erot = 21.8921389377654 | epot = -76.0089804360871 | etot = -33.5644508288828 +374000 ekin = 20.6947607299073 | erot = 22.2561865203728 | epot = -76.5153980789369 | etot = -33.5644508286568 +375000 ekin = 20.8734352290091 | erot = 22.7176361068752 | epot = -77.1555221653772 | etot = -33.5644508294929 +376000 ekin = 21.0894935045173 | erot = 23.2620769849342 | epot = -77.9160213200335 | etot = -33.564450830582 +377000 ekin = 21.3446674637595 | erot = 23.8720082856019 | epot = -78.7811265808815 | etot = -33.5644508315201 +378000 ekin = 21.6424854229658 | erot = 24.5275644041121 | epot = -79.7345006599212 | etot = -33.5644508328433 +379000 ekin = 21.9906215821683 | erot = 25.2058289792437 | epot = -80.7609013956721 | etot = -33.5644508342601 +380000 ekin = 22.3975872845819 | erot = 25.8799316876613 | epot = -81.8419698101057 | etot = -33.5644508378624 +381000 ekin = 22.8474625365151 | erot = 26.5196756830445 | epot = -82.9315890609908 | etot = -33.5644508414312 +382000 ekin = 23.3214968285656 | erot = 27.0935868815677 | epot = -83.9795345554676 | etot = -33.5644508453342 +383000 ekin = 23.798948647365 | erot = 27.5682880228108 | epot = -84.9316875192928 | etot = -33.564450849117 +384000 ekin = 24.2602946691393 | erot = 27.9101784191673 | epot = -85.7349239406047 | etot = -33.5644508522981 +385000 ekin = 24.6909701695335 | erot = 28.0892515731785 | epot = -86.3446725968127 | etot = -33.5644508541008 +386000 ekin = 25.0758089634755 | erot = 28.0812872789521 | epot = -86.7215471013172 | etot = -33.5644508588896 +387000 ekin = 25.3886917944527 | erot = 27.8683599139988 | epot = -86.8215025663126 | etot = -33.5644508578612 +388000 ekin = 25.6321888109058 | erot = 27.4567876604357 | epot = -86.6534273265843 | etot = -33.5644508552428 +389000 ekin = 25.8173007945418 | erot = 26.8690369421787 | epot = -86.2507885888255 | etot = -33.564450852105 +390000 ekin = 25.9562629244047 | erot = 26.1386991558076 | epot = -85.6594129283773 | etot = -33.5644508481649 +391000 ekin = 26.0625510047816 | erot = 25.3050096520618 | epot = -84.9320115013513 | etot = -33.5644508445078 +392000 ekin = 26.1477279258083 | erot = 24.4077754075857 | epot = -84.1199541748157 | etot = -33.5644508414217 +393000 ekin = 26.2207009125763 | erot = 23.4862823970573 | epot = -83.2714341485498 | etot = -33.5644508389163 +394000 ekin = 26.2880235522712 | erot = 22.5776047858261 | epot = -82.4300791761996 | etot = -33.5644508381023 +395000 ekin = 26.3461327830412 | erot = 21.6992206105417 | epot = -81.6098042309749 | etot = -33.5644508373921 +396000 ekin = 26.3925769143341 | erot = 20.8648963380243 | epot = -80.8219240889404 | etot = -33.564450836582 +397000 ekin = 26.4280357588778 | erot = 20.0875980485136 | epot = -80.0800846429448 | etot = -33.5644508355533 +398000 ekin = 26.4568264159667 | erot = 19.3805747697846 | epot = -79.4018520200129 | etot = -33.5644508342616 +399000 ekin = 26.4863910840118 | erot = 18.7576183808216 | epot = -78.8084602983166 | etot = -33.5644508334833 +400000 ekin = 26.5240355653115 | erot = 18.2309165846171 | epot = -78.3194029820772 | etot = -33.5644508321487 +401000 ekin = 26.5785515874174 | erot = 17.8133011773559 | epot = -77.9563035961333 | etot = -33.56445083136 +402000 ekin = 26.655331687452 | erot = 17.5146324371175 | epot = -77.7344149563074 | etot = -33.564450831738 +403000 ekin = 26.750844144417 | erot = 17.3369800815745 | epot = -77.6522750599618 | etot = -33.5644508339703 +404000 ekin = 26.847889984664 | erot = 17.270366441038 | epot = -77.6827072640007 | etot = -33.5644508382987 +405000 ekin = 26.9136481513682 | erot = 17.290640983477 | epot = -77.7687399796861 | etot = -33.5644508448409 +406000 ekin = 26.9026743980023 | erot = 17.3519919762782 | epot = -77.8191172252627 | etot = -33.5644508509822 +407000 ekin = 26.7697793191984 | erot = 17.4151352559464 | epot = -77.7493654298542 | etot = -33.5644508547094 +408000 ekin = 26.4852107131098 | erot = 17.4599310844412 | epot = -77.50959265223 | etot = -33.564450854679 +409000 ekin = 26.0447937746191 | erot = 17.489715636672 | epot = -77.0989602628005 | etot = -33.5644508515094 +410000 ekin = 25.4686689663916 | erot = 17.525308599911 | epot = -76.5584284132955 | etot = -33.564450846993 +411000 ekin = 24.7901856102895 | erot = 17.5925678633025 | epot = -75.9472043165596 | etot = -33.5644508429676 +412000 ekin = 24.0429450721768 | erot = 17.7112262985626 | epot = -75.3186222110808 | etot = -33.5644508403414 +413000 ekin = 23.2530709441322 | erot = 17.8904894599544 | epot = -74.7080112431157 | etot = -33.5644508390292 +414000 ekin = 22.4380957569814 | erot = 18.1309089880911 | epot = -74.1334555836084 | etot = -33.5644508385359 +415000 ekin = 21.6095002972743 | erot = 18.4284521146042 | epot = -73.6024032502431 | etot = -33.5644508383646 +416000 ekin = 20.7759703154786 | erot = 18.7780315272693 | epot = -73.1184526809416 | etot = -33.5644508381937 +417000 ekin = 19.9459219944617 | erot = 19.1754390644637 | epot = -72.6858118967971 | etot = -33.5644508378717 +418000 ekin = 19.1290603144219 | erot = 19.6178812357862 | epot = -72.3113923875522 | etot = -33.5644508373441 +419000 ekin = 18.337241174533 | erot = 20.1037315121921 | epot = -72.005423523335 | etot = -33.5644508366099 +420000 ekin = 17.5848708565925 | erot = 20.6319495843217 | epot = -71.7812712766207 | etot = -33.5644508357065 +421000 ekin = 16.8888669765948 | erot = 21.2012508781818 | epot = -71.654568689525 | etot = -33.5644508347484 +422000 ekin = 16.2680311852926 | erot = 21.8088345392229 | epot = -71.6413165584697 | etot = -33.5644508339541 +423000 ekin = 15.7416423465874 | erot = 22.4484657015901 | epot = -71.754558881829 | etot = -33.5644508336516 +424000 ekin = 15.3271568809885 | erot = 23.1079611163195 | epot = -71.9995688315673 | etot = -33.5644508342592 +425000 ekin = 15.0370245442154 | erot = 23.7664993129421 | epot = -72.3679746933712 | etot = -33.5644508362137 +426000 ekin = 14.8748792452246 | erot = 24.3924933232269 | epot = -72.8318234082835 | etot = -33.564450839832 +427000 ekin = 14.8320398098318 | erot = 24.9432466996428 | epot = -73.3397373544817 | etot = -33.5644508450071 +428000 ekin = 14.8863924965225 | erot = 25.3682827942598 | epot = -73.8191261416323 | etot = -33.56445085085 +429000 ekin = 15.0062259694751 | erot = 25.6182665545283 | epot = -74.1889433796421 | etot = -33.5644508556387 +430000 ekin = 15.1595389321474 | erot = 25.6590201133498 | epot = -74.3830099030104 | etot = -33.5644508575131 +431000 ekin = 15.3249133699162 | erot = 25.4851984009302 | epot = -74.3745626264769 | etot = -33.5644508556305 +432000 ekin = 15.4974987577243 | erot = 25.1253113467255 | epot = -74.1872609552084 | etot = -33.5644508507585 +433000 ekin = 15.6867402477162 | erot = 24.6339851580146 | epot = -73.8851762504474 | etot = -33.5644508447166 +434000 ekin = 15.908478952494 | erot = 24.0759117528824 | epot = -73.5488415446164 | etot = -33.56445083924 +435000 ekin = 16.1769022059532 | erot = 23.5103596607956 | epot = -73.2517127020391 | etot = -33.5644508352903 +436000 ekin = 16.4997173059431 | erot = 22.9822765166324 | epot = -73.0464446556921 | etot = -33.5644508331166 +437000 ekin = 16.8769806268047 | erot = 22.5199344327298 | epot = -72.9613658919567 | etot = -33.5644508324222 +438000 ekin = 17.3021259571554 | erot = 22.1372453983087 | epot = -73.0038221882772 | etot = -33.5644508328131 +439000 ekin = 17.7637229039241 | erot = 21.8373393625943 | epot = -73.1655131004615 | etot = -33.5644508339431 +440000 ekin = 18.2471223979911 | erot = 21.6157595595468 | epot = -73.4273327930896 | etot = -33.5644508355518 +441000 ekin = 18.7357201395364 | erot = 21.4628710845581 | epot = -73.7630420615727 | etot = -33.5644508374783 +442000 ekin = 19.2118878212778 | erot = 21.365451542122 | epot = -74.1417902029878 | etot = -33.564450839588 +443000 ekin = 19.6577318124694 | erot = 21.3079015376941 | epot = -74.530084191929 | etot = -33.5644508417655 +444000 ekin = 20.0558238633166 | erot = 21.2733344148721 | epot = -74.8936091220801 | etot = -33.5644508438914 +445000 ekin = 20.389989391221 | erot = 21.2445884062662 | epot = -75.1990286433164 | etot = -33.5644508458292 +446000 ekin = 20.6461236043855 | erot = 21.2052857367663 | epot = -75.41586018866 | etot = -33.5644508475082 +447000 ekin = 20.8131102287267 | erot = 21.1405154512044 | epot = -75.5180765280277 | etot = -33.5644508480966 +448000 ekin = 20.8836321565114 | erot = 21.0415726580595 | epot = -75.4896556635799 | etot = -33.5644508490089 +449000 ekin = 20.8549766396171 | erot = 20.9006105485411 | epot = -75.3200380376018 | etot = -33.5644508494435 +450000 ekin = 20.7289995988534 | erot = 20.7094982244521 | epot = -75.0029486726748 | etot = -33.5644508493693 +451000 ekin = 20.5121237020311 | erot = 20.4634057687252 | epot = -74.5399803195251 | etot = -33.5644508487688 +452000 ekin = 20.2152499007445 | erot = 20.1611428754572 | epot = -73.9408436238401 | etot = -33.5644508476384 +453000 ekin = 19.8534700764778 | erot = 19.8054562088345 | epot = -73.2233771313103 | etot = -33.564450845998 +454000 ekin = 19.4456214291213 | erot = 19.4031472753593 | epot = -72.4132195483806 | etot = -33.5644508439 +455000 ekin = 19.0137205227782 | erot = 18.964872313207 | epot = -71.5430436774017 | etot = -33.5644508414165 +456000 ekin = 18.5823093299359 | erot = 18.5046119868878 | epot = -70.6513721554908 | etot = -33.5644508386671 +457000 ekin = 18.1775784949196 | erot = 18.0385547552735 | epot = -69.7805840860522 | etot = -33.5644508358591 +458000 ekin = 17.8262193052027 | erot = 17.5834820270569 | epot = -68.9741521652289 | etot = -33.5644508329693 +459000 ekin = 17.5544328314126 | erot = 17.1574115033566 | epot = -68.2762951651265 | etot = -33.5644508303572 +460000 ekin = 17.3857834993165 | erot = 16.7769882364293 | epot = -67.7272225639932 | etot = -33.5644508282474 +461000 ekin = 17.3389537756698 | erot = 16.4559737247112 | epot = -67.3593783272464 | etot = -33.5644508268654 +462000 ekin = 17.4254421541111 | erot = 16.2041333991429 | epot = -67.1940263796471 | etot = -33.5644508263932 +463000 ekin = 17.6475549837678 | erot = 16.0264214062831 | epot = -67.2384272169901 | etot = -33.5644508269392 +464000 ekin = 17.9971528391479 | erot = 15.9226257282762 | epot = -67.4842293959134 | etot = -33.5644508284893 +465000 ekin = 18.4555654855751 | erot = 15.8876205731988 | epot = -67.9076368896734 | etot = -33.5644508308995 +466000 ekin = 18.9948338162462 | erot = 15.9122553307032 | epot = -68.4715399808675 | etot = -33.5644508339181 +467000 ekin = 19.5800987880483 | erot = 15.9847161183743 | epot = -69.1292657436643 | etot = -33.5644508372418 +468000 ekin = 20.1726645576182 | erot = 16.0920334747517 | epot = -69.8291488729546 | etot = -33.5644508405847 +469000 ekin = 20.7331520538985 | erot = 16.2213910259127 | epot = -70.5189939235296 | etot = -33.5644508437184 +470000 ekin = 21.2242791251678 | erot = 16.3610502014337 | epot = -71.1497801730816 | etot = -33.5644508464802 +471000 ekin = 21.6130740294769 | erot = 16.5009517691198 | epot = -71.6784766473461 | etot = -33.5644508487495 +472000 ekin = 21.8725913830144 | erot = 16.6332178545353 | epot = -72.0702600879624 | etot = -33.5644508504127 +473000 ekin = 21.9833185471274 | erot = 16.7527436323183 | epot = -72.3005130308005 | etot = -33.5644508513548 +474000 ekin = 21.9344099205846 | erot = 16.8578720764489 | epot = -72.3567328485068 | etot = -33.5644508514733 +475000 ekin = 21.7247480853885 | erot = 16.9509439425814 | epot = -72.2401428786726 | etot = -33.5644508507026 +476000 ekin = 21.3637036554054 | erot = 17.0384540155504 | epot = -71.9666085200057 | etot = -33.5644508490499 +477000 ekin = 20.8713853162837 | erot = 17.130593864283 | epot = -71.5664300271643 | etot = -33.5644508465976 +478000 ekin = 20.2781056158348 | erot = 17.2401904856494 | epot = -71.082746945061 | etot = -33.5644508435769 +479000 ekin = 19.6228148922352 | erot = 17.3807417057109 | epot = -70.568007438244 | etot = -33.5644508402978 +480000 ekin = 18.9501924819871 | erot = 17.5641098023629 | epot = -70.078753121549 | etot = -33.5644508371989 +481000 ekin = 18.3063999207698 | erot = 17.7978626900194 | epot = -69.6687134455753 | etot = -33.5644508347861 +482000 ekin = 17.7338800308527 | erot = 18.0826185787009 | epot = -69.3809494430906 | etot = -33.564450833537 +483000 ekin = 17.2661333869729 | erot = 18.4098565340996 | epot = -69.2404407548555 | etot = -33.564450833783 +484000 ekin = 16.9123469726303 | erot = 18.5839236848227 | epot = -69.0607216150868 | etot = -33.5644509576338 +485000 ekin = 17.2473052119872 | erot = 17.4463141948379 | epot = -68.2580700315476 | etot = -33.5644506247225 +486000 ekin = 18.3155143093133 | erot = 17.18327309766 | epot = -69.0632384227249 | etot = -33.5644510157516 +487000 ekin = 18.1324826615341 | erot = 17.2801627137401 | epot = -68.9770961534278 | etot = -33.5644507781536 +488000 ekin = 18.0650666711476 | erot = 17.4264266856646 | epot = -69.0559441348375 | etot = -33.5644507780252 +489000 ekin = 18.1230207573334 | erot = 17.6201369927127 | epot = -69.3076085291276 | etot = -33.5644507790815 +490000 ekin = 18.2959502061969 | erot = 17.8551924365584 | epot = -69.7155934235351 | etot = -33.5644507807797 +491000 ekin = 18.5602651981851 | erot = 18.1239992625136 | epot = -70.2487152441586 | etot = -33.5644507834599 +492000 ekin = 18.8855238701042 | erot = 18.4159985148053 | epot = -70.8659731705823 | etot = -33.5644507856728 +493000 ekin = 19.2395352567771 | erot = 18.728264479211 | epot = -71.5322505229547 | etot = -33.5644507869666 +494000 ekin = 19.5921246703129 | erot = 19.0689157919769 | epot = -72.2254912502075 | etot = -33.5644507879177 +495000 ekin = 19.0728202099565 | erot = 18.9158482412593 | epot = -71.5531189784044 | etot = -33.5644505271886 +496000 ekin = 19.8797920560791 | erot = 18.7380967908761 | epot = -72.1823393790591 | etot = -33.564450532104 +497000 ekin = 21.3129327568523 | erot = 19.22085969099 | epot = -74.0982428020236 | etot = -33.5644503541812 +498000 ekin = 21.3264694813384 | erot = 19.7980335585312 | epot = -74.6889533938341 | etot = -33.5644503539645 +499000 ekin = 21.2778907743885 | erot = 20.4793064457547 | epot = -75.3216475744249 | etot = -33.5644503542817 +500000 ekin = 21.1661916284258 | erot = 21.258178122324 | epot = -75.9888201058597 | etot = -33.5644503551099 +501000 ekin = 20.9926825376647 | erot = 22.1178388254974 | epot = -76.6749717196181 | etot = -33.564450356456 +502000 ekin = 20.7610606942179 | erot = 23.0317414652511 | epot = -77.3572525175369 | etot = -33.5644503580679 +503000 ekin = 20.4798770188891 | erot = 23.9650377706427 | epot = -78.0093651496444 | etot = -33.5644503601125 +504000 ekin = 20.1546807720134 | erot = 24.8789199644612 | epot = -78.5980510988455 | etot = -33.5644503623709 +505000 ekin = 19.7897861053101 | erot = 25.7326258922808 | epot = -79.0868623624028 | etot = -33.5644503648119 +506000 ekin = 19.3875459003948 | erot = 26.488233736964 | epot = -79.4402300037047 | etot = -33.5644503663459 +507000 ekin = 18.9527707504281 | erot = 27.1161379583516 | epot = -79.6333590755957 | etot = -33.564450366816 +508000 ekin = 18.4930541128453 | erot = 27.6003825989619 | epot = -79.6578870777028 | etot = -33.5644503658955 +509000 ekin = 18.0182547167277 | erot = 27.9414911094103 | epot = -79.5241961902249 | etot = -33.5644503640869 +510000 ekin = 17.523965944791 | erot = 28.1499521522236 | epot = -79.2383684583665 | etot = -33.564450361352 +511000 ekin = 17.0202767589766 | erot = 28.2490270329564 | epot = -78.8337541500052 | etot = -33.5644503580722 +512000 ekin = 16.524571800827 | erot = 28.2698315418588 | epot = -78.3588536975498 | etot = -33.564450354864 +513000 ekin = 16.0539184298501 | erot = 28.2435719404605 | epot = -77.8619407225297 | etot = -33.564450352219 +514000 ekin = 15.622953975357 | erot = 28.1963871949976 | epot = -77.3837915207595 | etot = -33.5644503504049 +515000 ekin = 15.2424792422371 | erot = 28.1464443104744 | epot = -76.953373902264 | etot = -33.5644503495525 +516000 ekin = 14.9188926058558 | erot = 28.1027540351543 | epot = -76.5860969904231 | etot = -33.564450349413 +517000 ekin = 14.6543809153874 | erot = 28.0678237289542 | epot = -76.2866549941532 | etot = -33.5644503498116 +518000 ekin = 14.4476572457691 | erot = 28.0395642673969 | epot = -76.0516718636457 | etot = -33.5644503504797 +519000 ekin = 14.2950490441428 | erot = 28.0138489407524 | epot = -75.8733483360399 | etot = -33.5644503511447 +520000 ekin = 14.1917488338634 | erot = 27.9870813582064 | epot = -75.7432805436532 | etot = -33.5644503515833 +521000 ekin = 14.1329830511805 | erot = 27.9581295476446 | epot = -75.6555629505058 | etot = -33.5644503516806 +522000 ekin = 14.1002586404053 | erot = 27.7732671759151 | epot = -75.4379761959062 | etot = -33.5644503795858 +523000 ekin = 14.1969588162511 | erot = 27.1027118573523 | epot = -74.8641209744559 | etot = -33.5644503008525 +524000 ekin = 14.7378402619219 | erot = 26.6164089140764 | epot = -74.9186994724817 | etot = -33.5644502964834 +525000 ekin = 15.5068672854449 | erot = 26.5883544531684 | epot = -75.6596721109621 | etot = -33.5644503723487 +526000 ekin = 15.8574449977267 | erot = 26.6724957236415 | epot = -76.0943910939928 | etot = -33.5644503726246 +527000 ekin = 16.0112069682283 | erot = 26.7355098948156 | epot = -76.311167236341 | etot = -33.5644503732972 +528000 ekin = 16.1641744090515 | erot = 26.7947978809934 | epot = -76.5234226639649 | etot = -33.5644503739199 +529000 ekin = 16.3159009760756 | erot = 26.8380825379191 | epot = -76.7184338883076 | etot = -33.5644503743128 +530000 ekin = 16.466747721028 | erot = 26.8553312024403 | epot = -76.886529297879 | etot = -33.5644503744108 +531000 ekin = 16.6177352354996 | erot = 26.8400251084993 | epot = -77.022210718254 | etot = -33.564450374255 +532000 ekin = 16.7702150675957 | erot = 26.7891084872752 | epot = -77.1237739287798 | etot = -33.5644503739089 +533000 ekin = 16.9253640366974 | erot = 26.7024973872853 | epot = -77.1923117974439 | etot = -33.5644503734612 +534000 ekin = 17.0836447866564 | erot = 26.5822176528732 | epot = -77.230312812567 | etot = -33.5644503730375 +535000 ekin = 17.2444487915268 | erot = 26.4310079588786 | epot = -77.2399071231478 | etot = -33.5644503727425 +536000 ekin = 17.4060591053815 | erot = 26.2510049057206 | epot = -77.2215143837103 | etot = -33.5644503726081 +537000 ekin = 17.5658991981726 | erot = 26.0431264909246 | epot = -77.1734760616575 | etot = -33.5644503725604 +538000 ekin = 17.7209415436652 | erot = 25.8074441218956 | epot = -77.0928360381795 | etot = -33.5644503726186 +539000 ekin = 17.8681497078889 | erot = 25.5433035299955 | epot = -76.9759036105368 | etot = -33.5644503726524 +540000 ekin = 18.004863156336 | erot = 25.2502517039518 | epot = -76.8195652328856 | etot = -33.5644503725978 +541000 ekin = 18.129064826942 | erot = 24.9288645878186 | epot = -76.6223797871797 | etot = -33.564450372419 +542000 ekin = 18.2395164936781 | erot = 24.5811691616713 | epot = -76.3851360274362 | etot = -33.5644503720867 +543000 ekin = 18.335770007785 | erot = 24.2108468343436 | epot = -76.1110672137948 | etot = -33.5644503716662 +544000 ekin = 18.4180615071781 | erot = 23.8229131244954 | epot = -75.805425002847 | etot = -33.5644503711735 +545000 ekin = 18.4870901297785 | erot = 23.4236993424443 | epot = -75.4752398423761 | etot = -33.5644503701532 +546000 ekin = 18.54361047059 | erot = 23.0232726205026 | epot = -75.1313334608523 | etot = -33.5644503697597 +547000 ekin = 18.5881260725922 | erot = 22.6282216103021 | epot = -74.7807980523833 | etot = -33.564450369489 +548000 ekin = 18.6206521537359 | erot = 22.2431161970553 | epot = -74.4282187197494 | etot = -33.5644503689582 +549000 ekin = 18.6395328550285 | erot = 21.8731131588192 | epot = -74.0770963831711 | etot = -33.5644503693234 +550000 ekin = 18.6420012523706 | erot = 21.5194517196355 | epot = -73.7259033419334 | etot = -33.5644503699273 +551000 ekin = 18.624921029005 | erot = 21.1784779029538 | epot = -73.3678493026868 | etot = -33.564450370728 +552000 ekin = 18.5841928766033 | erot = 20.8452278496576 | epot = -72.9938710978566 | etot = -33.5644503715957 +553000 ekin = 18.5152127054113 | erot = 20.5148731369798 | epot = -72.5945362147189 | etot = -33.5644503723278 +554000 ekin = 18.4136816906652 | erot = 20.1848933332903 | epot = -72.1630253966383 | etot = -33.5644503726828 +555000 ekin = 18.2766906397711 | erot = 19.8574769328349 | epot = -71.6986179450508 | etot = -33.5644503724447 +556000 ekin = 18.1040115045293 | erot = 19.5406874738217 | epot = -71.2091493500419 | etot = -33.5644503716909 +557000 ekin = 17.89923096435 | erot = 19.24972262904 | epot = -70.7134039633246 | etot = -33.5644503699346 +558000 ekin = 17.6705778370294 | erot = 19.0080857255953 | epot = -70.2431139301013 | etot = -33.5644503674766 +559000 ekin = 17.4315653923217 | erot = 18.8444628125886 | epot = -69.8404785693936 | etot = -33.5644503644833 +560000 ekin = 17.2006230343926 | erot = 18.7901643785407 | epot = -69.5552377742619 | etot = -33.5644503613287 +561000 ekin = 16.9995569155364 | erot = 18.8749610240394 | epot = -69.4389682979995 | etot = -33.5644503584237 +562000 ekin = 16.8505251054351 | erot = 19.1232120103355 | epot = -69.5381874720851 | etot = -33.5644503563145 +563000 ekin = 16.771816019379 | erot = 19.5498137338075 | epot = -69.8860801087492 | etot = -33.5644503555627 +564000 ekin = 16.7730284247952 | erot = 20.1561760614947 | epot = -70.4936548432322 | etot = -33.5644503569423 +565000 ekin = 16.8503463811215 | erot = 20.9261148984733 | epot = -71.3409116397428 | etot = -33.564450360148 +566000 ekin = 16.9881817946884 | erot = 21.8252877511548 | epot = -72.3779199111064 | etot = -33.5644503652632 +567000 ekin = 17.1597730186738 | erot = 22.8021750342622 | epot = -73.5263984248048 | etot = -33.5644503718688 +568000 ekin = 17.3309908958581 | erot = 23.7909429899681 | epot = -74.6863842651206 | etot = -33.5644503792944 +569000 ekin = 17.4658946009928 | erot = 24.7167318454134 | epot = -75.7470768330927 | etot = -33.5644503866865 +570000 ekin = 17.5327796649247 | erot = 25.503072445778 | epot = -76.60030250379 | etot = -33.5644503930873 +571000 ekin = 17.5098280193733 | erot = 26.0808668138774 | epot = -77.1551452308085 | etot = -33.5644503975578 +572000 ekin = 17.3896134292035 | erot = 26.3976580233915 | epot = -77.3517218519472 | etot = -33.5644503993522 +573000 ekin = 17.1817696514795 | erot = 26.4252545064828 | epot = -77.1714745560827 | etot = -33.5644503981204 +574000 ekin = 16.91320121502 | erot = 26.1636856783704 | epot = -76.6413372874423 | etot = -33.5644503940519 +575000 ekin = 16.6253831475483 | erot = 25.640183136325 | epot = -75.8300166717811 | etot = -33.5644503879079 +576000 ekin = 16.3805854482806 | erot = 24.9437607565116 | epot = -74.8887965735951 | etot = -33.5644503688028 +577000 ekin = 16.23092958843 | erot = 24.1552332193367 | epot = -73.950613173759 | etot = -33.5644503659923 +578000 ekin = 16.2003426787873 | erot = 23.2996785345128 | epot = -73.0644715773449 | etot = -33.5644503640447 +579000 ekin = 16.298393825657 | erot = 22.4032685645682 | epot = -72.2661127534473 | etot = -33.5644503632221 +580000 ekin = 16.5164282813868 | erot = 21.4889399507426 | epot = -71.569818597847 | etot = -33.5644503657176 +581000 ekin = 16.829413172556 | erot = 20.5770732256226 | epot = -70.9709367637454 | etot = -33.5644503655668 +582000 ekin = 17.2014342862117 | erot = 19.7085617425621 | epot = -70.4744463946194 | etot = -33.5644503658456 +583000 ekin = 17.5894541375884 | erot = 18.925166774833 | epot = -70.0790712785306 | etot = -33.5644503661092 +584000 ekin = 17.9521233668095 | erot = 18.2657373647565 | epot = -69.7823110976562 | etot = -33.5644503660902 +585000 ekin = 18.2577014581518 | erot = 17.762756656003 | epot = -69.5849084798605 | etot = -33.5644503657057 +586000 ekin = 18.48903732181 | erot = 17.4391816026807 | epot = -69.4926692894528 | etot = -33.5644503649621 +587000 ekin = 18.6451700995223 | erot = 17.3070654480135 | epot = -69.5166859114209 | etot = -33.5644503638852 +588000 ekin = 18.7400423387256 | erot = 17.3682960794961 | epot = -69.6727887807878 | etot = -33.5644503625662 +589000 ekin = 18.7988289994632 | erot = 17.6163757903472 | epot = -69.9796551510921 | etot = -33.5644503612817 +590000 ekin = 18.8521852510563 | erot = 18.03770774159 | epot = -70.4543433531448 | etot = -33.5644503604985 +591000 ekin = 18.9335216732476 | erot = 18.6145318736687 | epot = -71.1125039063923 | etot = -33.564450359476 +592000 ekin = 19.0736372364623 | erot = 19.3273958984734 | epot = -71.9654834953563 | etot = -33.5644503604206 +593000 ekin = 19.2836835994718 | erot = 20.1464047122411 | epot = -72.9945386745438 | etot = -33.5644503628309 +594000 ekin = 19.5596584178685 | erot = 21.034123237208 | epot = -74.1582320215033 | etot = -33.5644503664268 +595000 ekin = 19.8847224284612 | erot = 21.9477887873151 | epot = -75.3969615864514 | etot = -33.5644503706751 +596000 ekin = 20.2229995975395 | erot = 22.8321032475601 | epot = -76.6195532302897 | etot = -33.56445038519 +597000 ekin = 20.5134057742179 | erot = 23.6125551256778 | epot = -77.6904112894541 | etot = -33.5644503895585 +598000 ekin = 20.7238255182392 | erot = 24.2466753984176 | epot = -78.5349513088604 | etot = -33.5644503922037 +599000 ekin = 20.8326105236303 | erot = 24.7094660554427 | epot = -79.1065269720019 | etot = -33.5644503929288 +600000 ekin = 20.828192883276 | erot = 24.9942677722285 | epot = -79.3869110474472 | etot = -33.5644503919427 +601000 ekin = 20.7081769096798 | erot = 25.11085155755 | epot = -79.3834788569396 | etot = -33.5644503897098 +602000 ekin = 20.4770754640505 | erot = 25.0812117058382 | epot = -79.1227375566785 | etot = -33.5644503867898 +603000 ekin = 20.1436196141802 | erot = 24.9343592764579 | epot = -78.6424292743164 | etot = -33.5644503836784 +604000 ekin = 19.7184185863195 | erot = 24.7015463486128 | epot = -77.9844153156502 | etot = -33.564450380718 +605000 ekin = 19.2123955082262 | erot = 24.4128183898753 | epot = -77.1896642761826 | etot = -33.5644503780811 +606000 ekin = 18.6360571566313 | erot = 24.0951290260324 | epot = -76.2956365584618 | etot = -33.5644503757982 +607000 ekin = 17.9994317314224 | erot = 23.7717793956126 | epot = -75.3356615008433 | etot = -33.5644503738083 +608000 ekin = 17.3124228754604 | erot = 23.4627525846719 | epot = -74.3396258321416 | etot = -33.5644503720093 +609000 ekin = 16.5853412867629 | erot = 23.1855122472229 | epot = -73.3353039042776 | etot = -33.5644503702918 +610000 ekin = 15.8294285553984 | erot = 22.9559130653051 | epot = -72.3497919892683 | etot = -33.5644503685648 +611000 ekin = 15.0572484571768 | erot = 22.7889597199825 | epot = -71.4106585439383 | etot = -33.564450366779 +612000 ekin = 14.2829782528012 | erot = 22.6991649591093 | epot = -70.5465935768327 | etot = -33.5644503649222 +613000 ekin = 13.5233158611292 | erot = 22.7018063026035 | epot = -69.7895725256479 | etot = -33.5644503619153 +614000 ekin = 12.7974443556917 | erot = 22.8128628316047 | epot = -69.1747575476346 | etot = -33.5644503603383 +615000 ekin = 12.1222485232213 | erot = 23.0409824252133 | epot = -68.7276813075076 | etot = -33.564450359073 +616000 ekin = 11.5143476718002 | erot = 23.3894333501644 | epot = -68.4682313804871 | etot = -33.5644503585225 +617000 ekin = 10.9895105321831 | erot = 23.8529820636908 | epot = -68.4069429545483 | etot = -33.5644503586744 +618000 ekin = 10.5621427379082 | erot = 24.4166592376929 | epot = -68.5432523353739 | etot = -33.5644503597728 +619000 ekin = 10.2447233168846 | erot = 25.0539361238965 | epot = -68.8631098026496 | etot = -33.5644503618684 +620000 ekin = 10.0473729681852 | erot = 25.726395813846 | epot = -69.3382191468432 | etot = -33.564450364812 +621000 ekin = 9.97770919335943 | erot = 26.3860294543558 | epot = -69.9281890159394 | etot = -33.5644503682242 +622000 ekin = 10.0410058293406 | erot = 26.9805251338807 | epot = -70.5859813347549 | etot = -33.5644503715336 +623000 ekin = 10.2405907646719 | erot = 27.4608678071822 | epot = -71.2659089459993 | etot = -33.5644503741453 +624000 ekin = 10.5781077609575 | erot = 27.789174960007 | epot = -71.9317330966645 | etot = -33.5644503757 +625000 ekin = 11.0534790497405 | erot = 27.9443540028375 | epot = -72.5622834286287 | etot = -33.5644503760506 +626000 ekin = 11.6650239614417 | erot = 27.9236660631623 | epot = -73.1531404000459 | etot = -33.5644503754418 +627000 ekin = 12.4090657081618 | erot = 27.7401487508296 | epot = -73.713664833205 | etot = -33.5644503742135 +628000 ekin = 13.2797303336247 | erot = 27.4180442690277 | epot = -74.2622249753901 | etot = -33.5644503727378 +629000 ekin = 14.2227247808597 | erot = 26.9288523652634 | epot = -74.7160277925057 | etot = -33.5644506463826 +630000 ekin = 14.6371369646358 | erot = 25.6849986217032 | epot = -73.8865860618273 | etot = -33.5644504754884 +631000 ekin = 15.1932748232492 | erot = 24.8015291118369 | epot = -73.5592542921839 | etot = -33.5644503570978 +632000 ekin = 16.5842231811831 | erot = 25.1927867337753 | epot = -75.3414603985266 | etot = -33.5644504835681 +633000 ekin = 18.1129981057209 | erot = 25.8399990860739 | epot = -77.5174478422231 | etot = -33.5644506504283 +634000 ekin = 19.1483265833795 | erot = 25.7387528538212 | epot = -78.4515299869786 | etot = -33.5644505497779 +635000 ekin = 20.1638306083842 | erot = 25.6154971451023 | epot = -79.3437783074232 | etot = -33.5644505539367 +636000 ekin = 21.1529452192774 | erot = 25.4927802227977 | epot = -80.210176001065 | etot = -33.5644505589899 +637000 ekin = 22.0768404119804 | erot = 25.3376757556836 | epot = -80.9789667313978 | etot = -33.5644505637338 +638000 ekin = 22.8998086493368 | erot = 25.1175243540521 | epot = -81.581783570336 | etot = -33.5644505669471 +639000 ekin = 23.5958452405688 | erot = 24.8103240278057 | epot = -81.9706198363764 | etot = -33.5644505680019 +640000 ekin = 24.1448393944085 | erot = 24.4104070782069 | epot = -82.1196970406963 | etot = -33.5644505680809 +641000 ekin = 24.5337741515846 | erot = 23.9290519078285 | epot = -82.0272766241422 | etot = -33.5644505647291 +642000 ekin = 24.7698696442131 | erot = 23.3958020420911 | epot = -81.7301222479835 | etot = -33.5644505616793 +643000 ekin = 24.8669267979412 | erot = 22.8392829414695 | epot = -81.2706602981471 | etot = -33.5644505587364 +644000 ekin = 24.8431155053321 | erot = 22.2830723087654 | epot = -80.6906383703371 | etot = -33.5644505562396 +645000 ekin = 24.7193046979064 | erot = 21.7428697630937 | epot = -80.0266250151886 | etot = -33.5644505541885 +646000 ekin = 24.5180931831024 | erot = 21.2270132553 | epot = -79.3095569908572 | etot = -33.5644505524548 +647000 ekin = 24.2628521138149 | erot = 20.7388201346271 | epot = -78.5661227994122 | etot = -33.5644505509702 +648000 ekin = 23.9761808148133 | erot = 20.2787945273933 | epot = -77.8194258919934 | etot = -33.5644505497868 +649000 ekin = 23.6778736566609 | erot = 19.8458221794067 | epot = -77.0881463850653 | etot = -33.5644505489977 +650000 ekin = 23.3831896156548 | erot = 19.4375683305137 | epot = -76.3852084947824 | etot = -33.5644505486139 +651000 ekin = 23.1045251412741 | erot = 19.0455994386574 | epot = -75.7145751292058 | etot = -33.5644505492743 +652000 ekin = 22.8525540925228 | erot = 18.6600582438882 | epot = -75.0770628853385 | etot = -33.5644505489275 +653000 ekin = 22.6343633058236 | erot = 18.2797742485017 | epot = -74.4785881025892 | etot = -33.564450548264 +654000 ekin = 22.4577061635195 | erot = 17.9066943674651 | epot = -73.9288510781073 | etot = -33.5644505471227 +655000 ekin = 22.3323244924946 | erot = 17.5466477594773 | epot = -73.4434227975466 | etot = -33.5644505455747 +656000 ekin = 22.2694639419047 | erot = 17.2090068004228 | epot = -73.0429212862265 | etot = -33.5644505438989 +657000 ekin = 22.2796962966157 | erot = 16.9050137467998 | epot = -72.7491605859738 | etot = -33.5644505425584 +658000 ekin = 22.369639071293 | erot = 16.6447644948982 | epot = -72.5788541082823 | etot = -33.5644505420911 +659000 ekin = 22.5385894789304 | erot = 16.4332539533158 | epot = -72.5362939752044 | etot = -33.5644505429582 +660000 ekin = 22.7761662594052 | erot = 16.2664693850933 | epot = -72.6070861898631 | etot = -33.5644505453646 +661000 ekin = 23.0623022457157 | erot = 16.1290340495213 | epot = -72.7557868419576 | etot = -33.5644505467205 +662000 ekin = 23.3837240382632 | erot = 15.9907831573615 | epot = -72.9389579063317 | etot = -33.564450710707 +663000 ekin = 23.054148007274 | erot = 16.1177804827538 | epot = -72.7363790499092 | etot = -33.5644505598814 +664000 ekin = 22.9781515350229 | erot = 16.5698259294712 | epot = -73.112428112566 | etot = -33.5644506480719 +665000 ekin = 23.3749786895457 | erot = 16.411782739857 | epot = -73.3512119977732 | etot = -33.5644505683704 +666000 ekin = 23.723950183745 | erot = 16.0357448193694 | epot = -73.3241455698056 | etot = -33.5644505666911 +667000 ekin = 24.0215049432174 | erot = 15.6311856367398 | epot = -73.2171411428858 | etot = -33.5644505629285 +668000 ekin = 24.2720292261732 | erot = 15.2431977236565 | epot = -73.0796775091056 | etot = -33.5644505592759 +669000 ekin = 24.4823401830215 | erot = 14.9164487057936 | epot = -72.9632394451725 | etot = -33.5644505563574 +670000 ekin = 24.6591929157758 | erot = 14.6865199575477 | epot = -72.9101634276307 | etot = -33.5644505543073 +671000 ekin = 24.7891522537242 | erot = 14.5781166474215 | epot = -72.9317194571598 | etot = -33.5644505560141 +672000 ekin = 24.8512867490322 | erot = 14.6015183441379 | epot = -73.0172556484841 | etot = -33.564450555314 +673000 ekin = 24.8569569351995 | erot = 14.7562217139438 | epot = -73.1776292037397 | etot = -33.5644505545965 +674000 ekin = 24.8222537578926 | erot = 15.0373554089786 | epot = -73.4240597206982 | etot = -33.564450553827 +675000 ekin = 24.7663204261064 | erot = 15.4372951197778 | epot = -73.7680660991378 | etot = -33.5644505532536 +676000 ekin = 24.7079731413268 | erot = 15.9453732717859 | epot = -74.217796966472 | etot = -33.5644505533592 +677000 ekin = 24.6606038390545 | erot = 16.5455776363011 | epot = -74.7706320301637 | etot = -33.5644505548081 +678000 ekin = 24.6267378751708 | erot = 17.2129758022366 | epot = -75.4041642354332 | etot = -33.5644505580258 +679000 ekin = 24.5940505555973 | erot = 17.9117017671719 | epot = -76.0702028857369 | etot = -33.5644505629677 +680000 ekin = 24.5356055102642 | erot = 18.5957689118677 | epot = -76.6958249909574 | etot = -33.5644505688256 +681000 ekin = 24.4156570901708 | erot = 19.2149559866325 | epot = -77.1950636509461 | etot = -33.5644505741429 +682000 ekin = 24.1989519856416 | erot = 19.7242966851149 | epot = -77.487699248418 | etot = -33.5644505776614 +683000 ekin = 23.8604728484841 | erot = 20.0938581680861 | epot = -77.5187815945976 | etot = -33.5644505780274 +684000 ekin = 23.3975557793202 | erot = 20.3180971821174 | epot = -77.2801035368968 | etot = -33.5644505754592 +685000 ekin = 22.8290459842939 | erot = 20.4129669401602 | epot = -76.8064634953545 | etot = -33.5644505709004 +686000 ekin = 22.1833688830902 | erot = 20.3969948298234 | epot = -76.1448143090756 | etot = -33.564450596162 +687000 ekin = 21.4529188825682 | erot = 20.1567338484389 | epot = -75.1741032961385 | etot = -33.5644505651314 +688000 ekin = 20.8420414150976 | erot = 19.8330340944162 | epot = -74.2395260509536 | etot = -33.5644505414398 +689000 ekin = 20.485045480985 | erot = 19.6177759067974 | epot = -73.667271944758 | etot = -33.5644505569757 +690000 ekin = 20.22367052676 | erot = 19.4736760217004 | epot = -73.2617971257719 | etot = -33.5644505773115 +691000 ekin = 19.9277329716986 | erot = 19.3525548976992 | epot = -72.8447384077161 | etot = -33.5644505383183 +692000 ekin = 19.7615779528863 | erot = 19.3271485942255 | epot = -72.6531770849096 | etot = -33.5644505377978 +693000 ekin = 19.7317397131701 | erot = 19.4147876349782 | epot = -72.7109778869691 | etot = -33.5644505388208 +694000 ekin = 19.8186070325659 | erot = 19.6208277623457 | epot = -73.0038853361764 | etot = -33.5644505412647 +695000 ekin = 19.9894250230478 | erot = 19.941877147877 | epot = -73.4957527156739 | etot = -33.5644505447491 +696000 ekin = 20.2029739943976 | erot = 20.3669312863332 | epot = -74.1343558293723 | etot = -33.5644505486415 +697000 ekin = 20.4154400727664 | erot = 20.880919300581 | epot = -74.8608099257857 | etot = -33.5644505524382 +698000 ekin = 20.5862067302191 | erot = 21.4669039242718 | epot = -75.6175612102066 | etot = -33.5644505557157 +699000 ekin = 20.6825995314592 | erot = 22.1076466744899 | epot = -76.3546967641855 | etot = -33.5644505582364 +700000 ekin = 20.6830084841778 | erot = 22.7863311593422 | epot = -77.0337902034447 | etot = -33.5644505599247 +701000 ekin = 20.578193148326 | erot = 23.4865818235912 | epot = -77.629225532724 | etot = -33.5644505608068 +702000 ekin = 20.3710754301549 | erot = 24.1923776458902 | epot = -78.1279036369795 | etot = -33.5644505609343 +703000 ekin = 20.0753347575173 | erot = 24.888467252762 | epot = -78.528252570647 | etot = -33.5644505603677 +704000 ekin = 19.7130379610838 | erot = 25.5614200023189 | epot = -78.838908522607 | etot = -33.5644505592043 +705000 ekin = 19.3114467602167 | erot = 26.2008176281874 | epot = -79.0767149460512 | etot = -33.564450557647 +706000 ekin = 18.8991937919881 | erot = 26.7996687691974 | epot = -79.2633131172258 | etot = -33.5644505560403 +707000 ekin = 18.5022273016031 | erot = 27.3532672566161 | epot = -79.4199451130548 | etot = -33.5644505548355 +708000 ekin = 18.1401729300363 | erot = 27.8564306963449 | epot = -79.5610541808569 | etot = -33.5644505544757 +709000 ekin = 17.8234464200403 | erot = 28.2999901805008 | epot = -79.6878871558114 | etot = -33.5644505552703 +710000 ekin = 17.5523632022352 | erot = 28.66784646393 | epot = -79.7846602233792 | etot = -33.564450557214 +711000 ekin = 17.319410981167 | erot = 28.9359249877842 | epot = -79.8197865289555 | etot = -33.5644505600043 +712000 ekin = 17.1112174759792 | erot = 29.0741670939005 | epot = -79.7498351329345 | etot = -33.5644505630547 +713000 ekin = 16.9121266207384 | erot = 29.0513180252372 | epot = -79.5278952115921 | etot = -33.5644505656165 +714000 ekin = 16.7079630671362 | erot = 28.8416092685853 | epot = -79.1140229027166 | etot = -33.564450566995 +715000 ekin = 16.4890214415111 | erot = 28.4313561606375 | epot = -78.4848281689488 | etot = -33.5644505668002 +716000 ekin = 16.2513970083694 | erot = 27.8230898675347 | epot = -77.6389374409925 | etot = -33.5644505650884 +717000 ekin = 15.9963403731169 | erot = 27.0356716312561 | epot = -76.5964625666635 | etot = -33.5644505622904 +718000 ekin = 15.7361303250895 | erot = 26.1105494914754 | epot = -75.4111303728763 | etot = -33.5644505563113 +719000 ekin = 15.4991442332756 | erot = 25.1078869435359 | epot = -74.1714817315667 | etot = -33.5644505547552 +720000 ekin = 15.2869109984327 | erot = 24.051118277072 | epot = -72.9024798285824 | etot = -33.5644505530778 +721000 ekin = 15.0983958368563 | erot = 22.9636187921636 | epot = -71.6264651803974 | etot = -33.5644505513775 +722000 ekin = 14.9325120658119 | erot = 21.8688846316655 | epot = -70.3658472497603 | etot = -33.5644505522828 +723000 ekin = 14.7807572560571 | erot = 20.783177409075 | epot = -69.1283852152817 | etot = -33.5644505501496 +724000 ekin = 14.6422909698242 | erot = 19.7295658973655 | epot = -67.9363074154255 | etot = -33.5644505482357 +725000 ekin = 14.5216204992091 | erot = 18.7315290225185 | epot = -66.8176000682293 | etot = -33.5644505465018 +726000 ekin = 14.4243651447271 | erot = 17.8092496646936 | epot = -65.7980653543268 | etot = -33.5644505449061 +727000 ekin = 14.3569475465798 | erot = 16.9804196385917 | epot = -64.9018177285995 | etot = -33.564450543428 +728000 ekin = 14.2536930559593 | erot = 16.2469828282715 | epot = -64.0651265345919 | etot = -33.5644506503612 +729000 ekin = 13.8457257235901 | erot = 15.9222518581098 | epot = -63.3324280824188 | etot = -33.5644505007189 +730000 ekin = 14.0260810331572 | erot = 15.9641149780232 | epot = -63.5546467085729 | etot = -33.5644506973925 +731000 ekin = 14.2598526174267 | erot = 15.8407237779026 | epot = -63.6650270928699 | etot = -33.5644506975406 +732000 ekin = 14.5606957082 | erot = 15.8547631025675 | epot = -63.9799095095013 | etot = -33.5644506987338 +733000 ekin = 14.9193813420873 | erot = 16.0002143198209 | epot = -64.4840463630918 | etot = -33.5644507011835 +734000 ekin = 15.3191392217664 | erot = 16.2611439998487 | epot = -65.1447339265492 | etot = -33.5644507049341 +735000 ekin = 15.7356018991576 | erot = 16.6113471097583 | epot = -65.9113997186633 | etot = -33.5644507097475 +736000 ekin = 16.1415246377564 | erot = 17.0234641328674 | epot = -66.7294394793124 | etot = -33.5644507086886 +737000 ekin = 16.5186056071986 | erot = 17.4895868028313 | epot = -67.5726431223686 | etot = -33.5644507123387 +738000 ekin = 16.8458492085384 | erot = 17.9860152350135 | epot = -68.396315158488 | etot = -33.5644507149361 +739000 ekin = 17.1101498629012 | erot = 18.4929848437288 | epot = -69.167585422606 | etot = -33.5644507159759 +740000 ekin = 17.3014321651814 | erot = 18.9830167810243 | epot = -69.8488996784293 | etot = -33.5644507322236 +741000 ekin = 17.386590010487 | erot = 19.3806296469325 | epot = -70.3316703890898 | etot = -33.5644507316703 +742000 ekin = 17.3696644696972 | erot = 19.6766235531722 | epot = -70.6107387526117 | etot = -33.5644507297423 +743000 ekin = 17.2668900413887 | erot = 19.8790967523848 | epot = -70.7104375210217 | etot = -33.5644507272482 +744000 ekin = 17.0976280278394 | erot = 20.0010316352814 | epot = -70.6631103878251 | etot = -33.5644507247043 +745000 ekin = 16.8806625291024 | erot = 20.057055059626 | epot = -70.5021683110215 | etot = -33.5644507222932 +746000 ekin = 16.6327129002015 | erot = 20.0624105110988 | epot = -70.2595741313054 | etot = -33.5644507200051 +747000 ekin = 16.3685004950096 | erot = 20.033016856487 | epot = -69.9659680692887 | etot = -33.5644507177921 +748000 ekin = 16.1014103999543 | erot = 19.9854814659263 | epot = -69.6513425815366 | etot = -33.564450715656 +749000 ekin = 15.8440980133595 | erot = 19.9365592321122 | epot = -69.345107959121 | etot = -33.5644507136493 +750000 ekin = 15.6090531913871 | erot = 19.903896348463 | epot = -69.0774002509923 | etot = -33.5644507111422 +751000 ekin = 15.408391615066 | erot = 19.9047162348154 | epot = -68.8775585596421 | etot = -33.5644507097607 +752000 ekin = 15.2531866583631 | erot = 19.9485427704181 | epot = -68.7661801374899 | etot = -33.5644507087087 +753000 ekin = 15.1543901558436 | erot = 20.0407526996777 | epot = -68.7595935635481 | etot = -33.5644507080268 +754000 ekin = 15.1228286565093 | erot = 20.1821712344388 | epot = -68.8694505987027 | etot = -33.5644507077546 +755000 ekin = 15.1688994236201 | erot = 20.3687544760721 | epot = -69.1021046076738 | etot = -33.5644507079815 +756000 ekin = 15.3014995511365 | erot = 20.5913112901341 | epot = -69.4572615501853 | etot = -33.5644507089146 +757000 ekin = 15.5255754908458 | erot = 20.8349492485987 | epot = -69.9249754503695 | etot = -33.564450710925 +758000 ekin = 15.8381446956662 | erot = 21.0780442729328 | epot = -70.4806396830074 | etot = -33.5644507144084 +759000 ekin = 16.2241238949829 | erot = 21.291351107698 | epot = -71.0799257220707 | etot = -33.5644507193898 +760000 ekin = 16.6551901643007 | erot = 21.4392176816081 | epot = -71.6588585709879 | etot = -33.5644507250792 +761000 ekin = 17.0950183929184 | erot = 21.4853061130269 | epot = -72.1447752357869 | etot = -33.5644507298415 +762000 ekin = 17.5106763995147 | erot = 21.4029539273073 | epot = -72.4780810587706 | etot = -33.5644507319486 +763000 ekin = 17.8846255668858 | erot = 21.185914549962 | epot = -72.6349908475012 | etot = -33.5644507306534 +764000 ekin = 18.2201199371193 | erot = 20.8529192973068 | epot = -72.6374899610343 | etot = -33.5644507266082 +765000 ekin = 18.5372583928787 | erot = 20.4430950204984 | epot = -72.544804134769 | etot = -33.564450721392 +766000 ekin = 18.86309963268 | erot = 20.0050052471612 | epot = -72.4325555962364 | etot = -33.5644507163952 +767000 ekin = 19.2212066783145 | erot = 19.5864803417602 | epot = -72.3721377327923 | etot = -33.5644507127176 +768000 ekin = 19.6245116668901 | erot = 19.2265552432954 | epot = -72.4155176210351 | etot = -33.5644507108497 +769000 ekin = 20.0721792306237 | erot = 18.9509745495803 | epot = -72.5876044911024 | etot = -33.5644507108984 +770000 ekin = 20.5498085990298 | erot = 18.7702787055214 | epot = -72.884538017272 | etot = -33.5644507127209 +771000 ekin = 21.0321028839958 | erot = 18.679435439756 | epot = -73.2759890396338 | etot = -33.5644507158821 +772000 ekin = 21.4851799397904 | erot = 18.6615620363116 | epot = -73.7111926963688 | etot = -33.5644507202668 +773000 ekin = 21.8752230439093 | erot = 18.6848228542269 | epot = -74.1244966228291 | etot = -33.5644507246929 +774000 ekin = 22.1763496427708 | erot = 18.7081814097347 | epot = -74.4489817807521 | etot = -33.5644507282467 +775000 ekin = 22.3745717791238 | erot = 18.6931201232722 | epot = -74.6321426323703 | etot = -33.5644507299744 +776000 ekin = 22.4709552224375 | erot = 18.6135457350496 | epot = -74.648951686955 | etot = -33.564450729468 +777000 ekin = 22.4798367585086 | erot = 18.4639882108411 | epot = -74.5082756956863 | etot = -33.5644507263366 +778000 ekin = 22.4355420339161 | erot = 18.2585534539139 | epot = -74.2585462089044 | etot = -33.5644507210745 +779000 ekin = 22.3843529355789 | erot = 18.0309205308365 | epot = -73.9797241813393 | etot = -33.5644507149239 +780000 ekin = 22.3744386445496 | erot = 17.8258066816941 | epot = -73.7646960358077 | etot = -33.5644507095641 +781000 ekin = 22.1317599829093 | erot = 17.6891439214798 | epot = -73.3853547353444 | etot = -33.5644508309553 +782000 ekin = 21.1592753937775 | erot = 17.9407979297457 | epot = -72.6645240432862 | etot = -33.564450719763 +783000 ekin = 20.4598020812476 | erot = 19.0285770550549 | epot = -73.052829858984 | etot = -33.5644507226814 +784000 ekin = 20.5205611486876 | erot = 20.4251816834892 | epot = -74.5101936712772 | etot = -33.5644508391004 +785000 ekin = 20.9642653572837 | erot = 20.9633174771005 | epot = -75.4920336619114 | etot = -33.5644508275272 +786000 ekin = 21.4400765968759 | erot = 21.061583090539 | epot = -76.0661105191519 | etot = -33.5644508317371 +787000 ekin = 21.8830668853208 | erot = 21.0574506776045 | epot = -76.5049683963306 | etot = -33.5644508334054 +788000 ekin = 22.2673243737814 | erot = 20.9464326031856 | epot = -76.7782078095427 | etot = -33.5644508325756 +789000 ekin = 22.5826671465141 | erot = 20.7432248255376 | epot = -76.8903428020209 | etot = -33.5644508299692 +790000 ekin = 22.8323066866154 | erot = 20.4741989828028 | epot = -76.8709564960782 | etot = -33.56445082666 +791000 ekin = 23.0272356221831 | erot = 20.1684029992233 | epot = -76.7600894450125 | etot = -33.5644508236061 +792000 ekin = 23.1800436940963 | erot = 19.8507212176288 | epot = -76.5952157330443 | etot = -33.5644508213191 +793000 ekin = 23.300603133044 | erot = 19.5391467337423 | epot = -76.404200686658 | etot = -33.5644508198717 +794000 ekin = 23.3943971223733 | erot = 19.2453890910844 | epot = -76.2042370325532 | etot = -33.5644508190955 +795000 ekin = 23.4629811579683 | erot = 18.9772359492812 | epot = -76.0046679259086 | etot = -33.5644508186592 +796000 ekin = 23.5050545285291 | erot = 18.7401074031681 | epot = -75.8096127503046 | etot = -33.5644508186073 +797000 ekin = 23.5179235663088 | erot = 18.5376020828532 | epot = -75.6199764678595 | etot = -33.5644508186975 +798000 ekin = 23.4993095514253 | erot = 18.3721088645044 | epot = -75.4358692347521 | etot = -33.5644508188224 +799000 ekin = 23.4489395597834 | erot = 18.2446734411486 | epot = -75.258063819795 | etot = -33.564450818863 +800000 ekin = 23.3700597315759 | erot = 18.1549836094423 | epot = -75.0894941596996 | etot = -33.5644508186813 +801000 ekin = 23.2706429321765 | erot = 18.1018392066988 | epot = -74.9369329570152 | etot = -33.5644508181399 +802000 ekin = 23.1638659253445 | erot = 18.0841621417591 | epot = -74.8124788842758 | etot = -33.5644508171722 +803000 ekin = 23.0673439652931 | erot = 18.1021655927045 | epot = -74.7339603738614 | etot = -33.5644508158639 +804000 ekin = 23.0007989401313 | erot = 18.1579717421609 | epot = -74.7232214967841 | etot = -33.564450814492 +805000 ekin = 22.9823371371263 | erot = 18.2549251648251 | epot = -74.8017131154778 | etot = -33.5644508135264 +806000 ekin = 23.0241641619703 | erot = 18.3954330766867 | epot = -74.984048052 | etot = -33.5644508133431 +807000 ekin = 23.1289646264206 | erot = 18.5785443252248 | epot = -75.2719597659602 | etot = -33.5644508143147 +808000 ekin = 23.2881607697434 | erot = 18.7969609309069 | epot = -75.6495725171493 | etot = -33.5644508164989 +809000 ekin = 23.4826910126068 | erot = 19.0356597574091 | epot = -76.0828015896723 | etot = -33.5644508196564 +810000 ekin = 23.6859311917307 | erot = 19.2727961935001 | epot = -76.5231782085194 | etot = -33.5644508232885 +811000 ekin = 23.8683330193095 | erot = 19.4824424681752 | epot = -76.9152263142569 | etot = -33.5644508267723 +812000 ekin = 24.0021280336694 | erot = 19.6390320771543 | epot = -77.2056109397628 | etot = -33.5644508289391 +813000 ekin = 24.0705831548813 | erot = 19.7220219145477 | epot = -77.3570559007636 | etot = -33.5644508313346 +814000 ekin = 24.0556011517812 | erot = 19.7197957998033 | epot = -77.3398477836966 | etot = -33.5644508321121 +815000 ekin = 23.9426529222313 | erot = 19.6314238633418 | epot = -77.1385276168128 | etot = -33.5644508312396 +816000 ekin = 23.731133693213 | erot = 19.466072036005 | epot = -76.7616565581624 | etot = -33.5644508289444 +817000 ekin = 23.4336685350294 | erot = 19.2405112303572 | epot = -76.2386305910159 | etot = -33.5644508256293 +818000 ekin = 23.0739945646645 | erot = 18.9755381783867 | epot = -75.6139835648237 | etot = -33.5644508217725 +819000 ekin = 22.6837324026765 | erot = 18.6923648026043 | epot = -74.9405480232895 | etot = -33.5644508180087 +820000 ekin = 22.2835291279714 | erot = 18.4096381976571 | epot = -74.2576181415066 | etot = -33.5644508158781 +821000 ekin = 21.8822278938176 | erot = 18.141291498877 | epot = -73.5879702071845 | etot = -33.5644508144899 +822000 ekin = 21.4884880533111 | erot = 17.8956786276998 | epot = -72.9486174948433 | etot = -33.5644508138324 +823000 ekin = 21.1064787927768 | erot = 17.6755757474125 | epot = -72.3465053539623 | etot = -33.564450813773 +824000 ekin = 20.7370980701816 | erot = 17.4789023716297 | epot = -71.7804512559058 | etot = -33.5644508140945 +825000 ekin = 20.3797998929284 | erot = 17.3000855940531 | epot = -71.2443363015056 | etot = -33.5644508145241 +826000 ekin = 20.0346218856065 | erot = 17.1319532523354 | epot = -70.7310259527282 | etot = -33.5644508147862 +827000 ekin = 19.7039740663547 | erot = 16.9679189158217 | epot = -70.2363437968243 | etot = -33.5644508146479 +828000 ekin = 19.3938011099896 | erot = 16.8040573647366 | epot = -69.7623092887102 | etot = -33.5644508139841 +829000 ekin = 19.1138486595862 | erot = 16.6405709737945 | epot = -69.3188704461918 | etot = -33.5644508128111 +830000 ekin = 18.8769326813353 | erot = 16.4822215963422 | epot = -68.9236050889638 | etot = -33.5644508112863 +831000 ekin = 18.697311774337 | erot = 16.3375582362052 | epot = -68.5993208202243 | etot = -33.5644508096821 +832000 ekin = 18.5884699042913 | erot = 16.2171194616771 | epot = -68.3700401742869 | etot = -33.5644508083185 +833000 ekin = 18.5607795988464 | erot = 16.131079329091 | epot = -68.2563097354189 | etot = -33.5644508074815 +834000 ekin = 18.6195655893721 | erot = 16.0869173655938 | epot = -68.2709337623352 | etot = -33.5644508073693 +835000 ekin = 18.7639745681618 | erot = 16.0875916783619 | epot = -68.4160170545793 | etot = -33.5644508080557 +836000 ekin = 18.9868442891856 | erot = 16.130519235032 | epot = -68.6818143337116 | etot = -33.5644508094941 +837000 ekin = 19.2754657692627 | erot = 16.207438470387 | epot = -69.0473550511925 | etot = -33.5644508115428 +838000 ekin = 19.6129197642166 | erot = 16.3051003168942 | epot = -69.4824708951133 | etot = -33.5644508140025 +839000 ekin = 19.9795904915988 | erot = 16.4066729969167 | epot = -69.9507143051619 | etot = -33.5644508166465 +840000 ekin = 20.3545159452212 | erot = 16.4936833341199 | epot = -70.4126500985958 | etot = -33.5644508192548 +841000 ekin = 20.7164052641964 | erot = 16.548246927735 | epot = -70.829103013567 | etot = -33.5644508216356 +842000 ekin = 21.0443277173709 | erot = 16.5552492658878 | epot = -71.1640278069013 | etot = -33.5644508236425 +843000 ekin = 21.3182343501173 | erot = 16.504098715485 | epot = -71.3867838907757 | etot = -33.5644508251735 +844000 ekin = 21.5195641371082 | erot = 16.3898128616543 | epot = -71.4738278249128 | etot = -33.5644508261503 +845000 ekin = 21.6321888572324 | erot = 16.2134453017857 | epot = -71.4100849855142 | etot = -33.5644508264961 +846000 ekin = 21.6437998337389 | erot = 15.9820204440426 | epot = -71.1902711039102 | etot = -33.5644508261287 +847000 ekin = 21.5475782511098 | erot = 15.7081282908899 | epot = -70.8201573669942 | etot = -33.5644508249945 +848000 ekin = 21.3436927799336 | erot = 15.4091281568063 | epot = -70.3172717598687 | etot = -33.5644508231288 +849000 ekin = 21.040018068204 | erot = 15.1057456387123 | epot = -69.7102145276103 | etot = -33.564450820694 +850000 ekin = 20.6516241479064 | erot = 14.8199821289072 | epot = -69.0360570947859 | etot = -33.5644508179724 +851000 ekin = 20.1989966769928 | erot = 14.5725796445398 | epot = -68.3360271368306 | etot = -33.5644508152979 +852000 ekin = 19.7054052282539 | erot = 14.3805531694316 | epot = -67.6504092106676 | etot = -33.5644508129822 +853000 ekin = 19.1940724659069 | erot = 14.2553081918317 | epot = -67.013831468985 | etot = -33.5644508112464 +854000 ekin = 18.685752406539 | erot = 14.2015963027567 | epot = -66.4517995195066 | etot = -33.5644508102108 +855000 ekin = 18.1970763793973 | erot = 14.217263432367 | epot = -65.9787906216679 | etot = -33.5644508099036 +856000 ekin = 17.7397499755394 | erot = 14.293605095631 | epot = -65.597805881444 | etot = -33.5644508102736 +857000 ekin = 17.3205057828376 | erot = 14.4162007415788 | epot = -65.3011573356223 | etot = -33.5644508112059 +858000 ekin = 16.9416544321828 | erot = 14.5662556892476 | epot = -65.0723609339437 | etot = -33.5644508125133 +859000 ekin = 16.6020780530239 | erot = 14.7225727582617 | epot = -64.8891016252306 | etot = -33.5644508139451 +860000 ekin = 16.2985125202782 | erot = 14.8641879511938 | epot = -64.7271512866837 | etot = -33.5644508152118 +861000 ekin = 16.0269335804234 | erot = 14.9734306247742 | epot = -64.5648150212404 | etot = -33.5644508160429 +862000 ekin = 15.7838145531257 | erot = 15.0388248710163 | epot = -64.3870902403884 | etot = -33.5644508162464 +863000 ekin = 15.5670277438764 | erot = 15.0570871966147 | epot = -64.1885657562588 | etot = -33.5644508157676 +864000 ekin = 15.3762443300744 | erot = 15.0336448974535 | epot = -63.9743400422222 | etot = -33.5644508146943 +865000 ekin = 15.2131876579387 | erot = 14.9816007216251 | epot = -63.7592391926681 | etot = -33.5644508131043 +866000 ekin = 15.0809818320607 | erot = 14.9194629923979 | epot = -63.5648956359166 | etot = -33.5644508114581 +867000 ekin = 14.9827726531226 | erot = 14.8683323185733 | epot = -63.4155557815486 | etot = -33.5644508098527 +868000 ekin = 14.9218011269598 | erot = 14.8493296883198 | epot = -63.3355816237487 | etot = -33.5644508084691 +869000 ekin = 14.9010185138682 | erot = 14.8813222897364 | epot = -63.3467916110622 | etot = -33.5644508074576 +870000 ekin = 14.9227801778206 | erot = 14.9789108530707 | epot = -63.4661418378863 | etot = -33.5644508069951 +871000 ekin = 14.9884139368942 | erot = 15.1503817706812 | epot = -63.703246514838 | etot = -33.5644508072627 +872000 ekin = 15.0976914328012 | erot = 15.3955923521635 | epot = -64.0577345933959 | etot = -33.5644508084312 +873000 ekin = 15.2480781394194 | erot = 15.7042636320403 | epot = -64.5167925820518 | etot = -33.5644508105921 +874000 ekin = 15.4340038880574 | erot = 16.055356092982 | epot = -65.053810794677 | etot = -33.5644508136376 +875000 ekin = 15.6465534583829 | erot = 16.4187317020441 | epot = -65.6297359776216 | etot = -33.5644508171946 +876000 ekin = 15.8739222035519 | erot = 16.7595446910416 | epot = -66.1979177152847 | etot = -33.5644508206912 +877000 ekin = 16.1027155819911 | erot = 17.0444943473801 | epot = -66.7116607529112 | etot = -33.5644508235401 +878000 ekin = 16.319791048708 | erot = 17.2478151737007 | epot = -67.1320570477561 | etot = -33.5644508253474 +879000 ekin = 16.513852143331 | erot = 17.3548092235238 | epot = -67.4331121929392 | etot = -33.5644508260845 +880000 ekin = 16.6772706666643 | erot = 17.3624918756169 | epot = -67.6042133678519 | etot = -33.5644508255706 +881000 ekin = 16.8080553843206 | erot = 17.2784522473064 | epot = -67.6509584556495 | etot = -33.5644508240226 +882000 ekin = 16.9100399156744 | erot = 17.1190222525855 | epot = -67.5935129898763 | etot = -33.5644508216164 +883000 ekin = 16.9925722017344 | erot = 16.9073416710475 | epot = -67.4643646914728 | etot = -33.5644508186909 +884000 ekin = 17.0687034106809 | erot = 16.6704808404549 | epot = -67.3036350669103 | etot = -33.5644508157744 +885000 ekin = 17.1519974231529 | erot = 16.4352378856248 | epot = -67.1516861222243 | etot = -33.5644508134466 +886000 ekin = 17.2529390407585 | erot = 16.2234313547558 | epot = -67.0408212076545 | etot = -33.5644508121402 +887000 ekin = 17.3762921647762 | erot = 16.0482363412789 | epot = -66.9889793180409 | etot = -33.5644508119859 +888000 ekin = 17.520362098505 | erot = 15.9127130226943 | epot = -66.9975259340197 | etot = -33.5644508128205 +889000 ekin = 17.6781644467692 | erot = 15.8105908148255 | epot = -67.053206075905 | etot = -33.5644508143103 +890000 ekin = 17.8397117367786 | erot = 15.7285450848103 | epot = -67.1327076370755 | etot = -33.5644508154865 +891000 ekin = 17.9946822418325 | erot = 15.6526652214473 | epot = -67.2117982809621 | etot = -33.5644508176823 +892000 ekin = 18.1331274177217 | erot = 15.563184660984 | epot = -67.2607628981432 | etot = -33.5644508194375 +893000 ekin = 18.2472194998205 | erot = 15.4391901295465 | epot = -67.2508604500035 | etot = -33.5644508206365 +894000 ekin = 18.3321686671843 | erot = 15.2648175339455 | epot = -67.1614370222908 | etot = -33.564450821161 +895000 ekin = 18.3862908814765 | erot = 15.0310128841995 | epot = -66.9817545866243 | etot = -33.5644508209484 +896000 ekin = 18.4109116210726 | erot = 14.7366844097439 | epot = -66.7120468508501 | etot = -33.5644508200336 +897000 ekin = 18.4100490066795 | erot = 14.3885926448155 | epot = -66.3630924700693 | etot = -33.5644508185744 +898000 ekin = 18.3898281685202 | erot = 13.9998000563491 | epot = -65.9540790416773 | etot = -33.5644508168081 +899000 ekin = 18.3577139299705 | erot = 13.5871378088075 | epot = -65.509302553754 | etot = -33.564450814976 +900000 ekin = 18.3217786311141 | erot = 13.1685630404219 | epot = -65.054792484781 | etot = -33.5644508132449 +901000 ekin = 18.2902589942974 | erot = 12.7612484276711 | epot = -64.6159582336337 | etot = -33.5644508116652 +902000 ekin = 18.2715810710039 | erot = 12.3808553804282 | epot = -64.2168872615955 | etot = -33.5644508101635 +903000 ekin = 18.2748902577742 | erot = 12.04197991098 | epot = -63.8813209773376 | etot = -33.5644508085834 +904000 ekin = 18.3109460803817 | erot = 11.7594273506552 | epot = -63.6348242377774 | etot = -33.5644508067406 +905000 ekin = 18.393092548532 | erot = 11.5498594838196 | epot = -63.507402836842 | etot = -33.5644508044905 +906000 ekin = 18.5347341805732 | erot = 11.4295673220289 | epot = -63.5287523075689 | etot = -33.5644508049669 +907000 ekin = 18.7414362397562 | erot = 11.4045037441698 | epot = -63.7103907883216 | etot = -33.5644508043955 +908000 ekin = 19.01948896505 | erot = 11.4807236741048 | epot = -64.064663443761 | etot = -33.5644508046062 +909000 ekin = 19.370061418707 | erot = 11.6589605869467 | epot = -64.5934728113217 | etot = -33.5644508056681 +910000 ekin = 19.788210520863 | erot = 11.9333322638151 | epot = -65.2859935919935 | etot = -33.5644508073154 +911000 ekin = 20.2647618396155 | erot = 12.2921701370539 | epot = -66.1213827858005 | etot = -33.5644508091311 +912000 ekin = 20.7894338917871 | erot = 12.7195983389508 | epot = -67.0734830412077 | etot = -33.5644508104698 +913000 ekin = 21.3541857291101 | erot = 13.1939380946156 | epot = -68.1125746374356 | etot = -33.5644508137099 +914000 ekin = 21.9410171487178 | erot = 13.6876167577927 | epot = -69.1930847244104 | etot = -33.5644508179 +915000 ekin = 22.518884629029 | erot = 14.1693256816077 | epot = -70.252661133485 | etot = -33.5644508228483 +916000 ekin = 23.0495496122886 | erot = 14.6035757293001 | epot = -71.2175761703539 | etot = -33.5644508287652 +917000 ekin = 23.4897289756407 | erot = 14.9539952399446 | epot = -72.0081750488837 | etot = -33.5644508332984 +918000 ekin = 23.793918530387 | erot = 15.1976473317576 | epot = -72.5560167461632 | etot = -33.5644508840185 +919000 ekin = 23.6168045559219 | erot = 15.3655091451681 | epot = -72.546764543126 | etot = -33.564450842036 +920000 ekin = 23.1655316155466 | erot = 15.5814764778541 | epot = -72.3114589043119 | etot = -33.5644508109111 +921000 ekin = 22.8561009763955 | erot = 15.8041631554327 | epot = -72.2247149918464 | etot = -33.5644508600183 +922000 ekin = 22.4406172099256 | erot = 15.7102388759533 | epot = -71.7153069240717 | etot = -33.5644508381928 +923000 ekin = 21.8145072543786 | erot = 15.4204628569532 | epot = -70.7994209415843 | etot = -33.5644508302526 +924000 ekin = 21.0897106221477 | erot = 15.1252102346463 | epot = -69.7793716761032 | etot = -33.5644508193092 +925000 ekin = 20.3778961154116 | erot = 14.8990596223701 | epot = -68.8414065460385 | etot = -33.5644508082568 +926000 ekin = 19.7497733196884 | erot = 14.7841436172023 | epot = -68.0983677423196 | etot = -33.5644508054289 +927000 ekin = 19.2202389486492 | erot = 14.8057849928954 | epot = -67.5904747440152 | etot = -33.5644508024706 +928000 ekin = 18.8098178378655 | erot = 14.9862994179362 | epot = -67.3605680557094 | etot = -33.5644507999077 +929000 ekin = 18.5263530330417 | erot = 15.3189513447801 | epot = -67.4097551952486 | etot = -33.5644508174268 +930000 ekin = 18.3031582479208 | erot = 15.7144845870462 | epot = -67.5820936630876 | etot = -33.5644508281205 +931000 ekin = 18.0528353461445 | erot = 16.0920981649876 | epot = -67.7093843479757 | etot = -33.5644508368436 +932000 ekin = 17.7015072487275 | erot = 16.3874716161786 | epot = -67.6534297061045 | etot = -33.5644508411985 +933000 ekin = 17.211575779812 | erot = 16.5716045845824 | epot = -67.3476312032304 | etot = -33.5644508388361 +934000 ekin = 16.5514003367762 | erot = 16.6395832467501 | epot = -66.7554344853522 | etot = -33.564450901826 +935000 ekin = 15.4338979248173 | erot = 16.4795973814032 | epot = -65.4779461395113 | etot = -33.5644508332907 +936000 ekin = 14.2992444440305 | erot = 16.4524645769609 | epot = -64.3161598028593 | etot = -33.564450781868 +937000 ekin = 13.594877389297 | erot = 16.8307081817066 | epot = -63.9900363826699 | etot = -33.5644508116663 +938000 ekin = 13.1600926819737 | erot = 17.3617572865251 | epot = -64.0863008414443 | etot = -33.5644508729455 +939000 ekin = 12.6302856042602 | erot = 17.6616475412764 | epot = -63.8563839351059 | etot = -33.5644507895693 +940000 ekin = 12.1844103621837 | erot = 17.9750890379595 | epot = -63.7239501902423 | etot = -33.5644507900991 +941000 ekin = 11.8736812724101 | erot = 18.3544207840917 | epot = -63.79255284895 | etot = -33.5644507924482 +942000 ekin = 11.6856910034444 | erot = 18.7737996951239 | epot = -64.0239414943836 | etot = -33.5644507958152 +943000 ekin = 11.5993719863631 | erot = 19.1997647301752 | epot = -64.3635875159553 | etot = -33.564450799417 +944000 ekin = 11.5911163869142 | erot = 19.5969000490703 | epot = -64.7524672386315 | etot = -33.564450802647 +945000 ekin = 11.639459484541 | erot = 19.9326030898694 | epot = -65.1365133795222 | etot = -33.5644508051117 +946000 ekin = 11.7278293567757 | erot = 20.1807231909362 | epot = -65.4730033543077 | etot = -33.5644508065958 +947000 ekin = 11.8456010821895 | erot = 20.324153790967 | epot = -65.7342056801685 | etot = -33.5644508070121 +948000 ekin = 11.9879925809402 | erot = 20.3564922792948 | epot = -65.9089356666417 | etot = -33.5644508064067 +949000 ekin = 12.1551997602243 | erot = 20.2822909293999 | epot = -66.0019414945905 | etot = -33.5644508049663 +950000 ekin = 12.3510408470325 | erot = 20.115659623218 | epot = -66.0311512732532 | etot = -33.5644508030028 +951000 ekin = 12.5812930222758 | erot = 19.8773156844474 | epot = -66.0230595076182 | etot = -33.5644508008949 +952000 ekin = 12.8471183866925 | erot = 19.5848425912166 | epot = -65.9964117794652 | etot = -33.564450801556 +953000 ekin = 13.1479143636503 | erot = 19.2558560502527 | epot = -65.9682212137687 | etot = -33.5644507998657 +954000 ekin = 13.4859606885364 | erot = 18.9116614121342 | epot = -65.9620728994014 | etot = -33.5644507987308 +955000 ekin = 13.8607396756392 | erot = 18.5688220964155 | epot = -65.994012570258 | etot = -33.5644507982032 +956000 ekin = 14.2684790715045 | erot = 18.23867671937 | epot = -66.0716065890947 | etot = -33.5644507982202 +957000 ekin = 14.7022261388303 | erot = 17.9280212141735 | epot = -66.1946981516521 | etot = -33.5644507986483 +958000 ekin = 15.1523556915809 | erot = 17.6404102051721 | epot = -66.3572166960802 | etot = -33.5644507993272 +959000 ekin = 15.6074014520696 | erot = 17.3776018825342 | epot = -66.5494541347015 | etot = -33.5644508000977 +960000 ekin = 16.055105520303 | erot = 17.1408213598753 | epot = -66.760377680976 | etot = -33.5644508007977 +961000 ekin = 16.4838195085816 | erot = 16.9315995207268 | epot = -66.979869830664 | etot = -33.5644508013556 +962000 ekin = 16.8831178333153 | erot = 16.752450807508 | epot = -67.2000194425075 | etot = -33.5644508016842 +963000 ekin = 17.2446402437768 | erot = 16.6070593136442 | epot = -67.4161503591765 | etot = -33.5644508017555 +964000 ekin = 17.562694424349 | erot = 16.5001400875647 | epot = -67.6272853134984 | etot = -33.5644508015847 +965000 ekin = 17.8343164168747 | erot = 16.437096040881 | epot = -67.8358632589921 | etot = -33.5644508012364 +966000 ekin = 18.0588818068295 | erot = 16.4234839575503 | epot = -68.0468165651874 | etot = -33.5644508008075 +967000 ekin = 18.2373393703384 | erot = 16.4643418733569 | epot = -68.2661320441123 | etot = -33.5644508004171 +968000 ekin = 18.3712253513644 | erot = 16.5634469194537 | epot = -68.4991230710021 | etot = -33.5644508001841 +969000 ekin = 18.4616731850683 | erot = 16.7225928803125 | epot = -68.7487168655807 | etot = -33.5644508001999 +970000 ekin = 18.5086424153895 | erot = 16.9409874348876 | epot = -69.0140806508028 | etot = -33.5644508005257 +971000 ekin = 18.5105217612239 | erot = 17.214832239555 | epot = -69.2898048019491 | etot = -33.5644508011701 +972000 ekin = 18.4641879343137 | erot = 17.5371342494854 | epot = -69.5657729859032 | etot = -33.5644508021041 +973000 ekin = 18.3654968233623 | erot = 17.8977436725043 | epot = -69.8276912991286 | etot = -33.5644508032619 +974000 ekin = 18.2101154507905 | erot = 18.2835968621238 | epot = -70.0581631174661 | etot = -33.5644508045518 +975000 ekin = 17.9945660461061 | erot = 18.679151597941 | epot = -70.2381684499127 | etot = -33.5644508058656 +976000 ekin = 17.717330563609 | erot = 19.0670257232443 | epot = -70.3488070939419 | etot = -33.5644508070885 +977000 ekin = 17.3798453528906 | erot = 19.4288693817331 | epot = -70.3731655427282 | etot = -33.5644508081045 +978000 ekin = 16.9872047031722 | erot = 19.7465105573489 | epot = -70.2981660693277 | etot = -33.5644508088066 +979000 ekin = 16.5484157018381 | erot = 20.0033999874178 | epot = -70.116266498357 | etot = -33.5644508091011 +980000 ekin = 16.0760394950274 | erot = 20.1863036686509 | epot = -69.8267939695453 | etot = -33.5644508058671 +981000 ekin = 15.5958799597593 | erot = 20.2892058513337 | epot = -69.4495366177224 | etot = -33.5644508066295 +982000 ekin = 15.0884229586249 | erot = 20.3042918160036 | epot = -68.9571656249607 | etot = -33.5644508503322 +983000 ekin = 14.6278059338707 | erot = 20.1974254855586 | epot = -68.3896822274588 | etot = -33.5644508080295 +984000 ekin = 14.485718093269 | erot = 20.0570073304459 | epot = -68.1071762944406 | etot = -33.5644508707257 +985000 ekin = 14.2080885116351 | erot = 19.9192764069441 | epot = -67.6918157209786 | etot = -33.5644508023994 +986000 ekin = 13.9758845112991 | erot = 19.8429646049279 | epot = -67.3832999162394 | etot = -33.5644508000123 +987000 ekin = 13.8444879807334 | erot = 19.8435555011179 | epot = -67.2524942889555 | etot = -33.5644508071042 +988000 ekin = 13.7899576039149 | erot = 19.876553633637 | epot = -67.2309620426443 | etot = -33.5644508050923 +989000 ekin = 13.7826987903072 | erot = 19.9896360515821 | epot = -67.3367856483026 | etot = -33.5644508064133 +990000 ekin = 13.8064598100946 | erot = 20.1866383843989 | epot = -67.5575490030266 | etot = -33.5644508085331 +991000 ekin = 13.8444762357552 | erot = 20.455356874306 | epot = -67.8642839209134 | etot = -33.5644508108522 +992000 ekin = 13.8831356664543 | erot = 20.7777559193191 | epot = -68.2253423984327 | etot = -33.5644508126593 +993000 ekin = 13.9170731932667 | erot = 21.1354076794003 | epot = -68.6169316860712 | etot = -33.5644508134042 +994000 ekin = 13.9526839919551 | erot = 21.5142214723578 | epot = -69.0313562771973 | etot = -33.5644508128844 +995000 ekin = 14.0087177033998 | erot = 21.9069609499345 | epot = -69.4801294647094 | etot = -33.5644508113751 +996000 ekin = 14.1134297061039 | erot = 22.3130050958893 | epot = -69.9908856111372 | etot = -33.564450809144 +997000 ekin = 14.3000196986382 | erot = 22.73642078599 | epot = -70.6008912914758 | etot = -33.5644508068476 +998000 ekin = 14.6010980818731 | erot = 23.1830420697638 | epot = -71.3485909566375 | etot = -33.5644508050006 +999000 ekin = 15.04273129669 | erot = 23.6573925697404 | epot = -72.2645746768899 | etot = -33.5644508104595 +1000000 ekin = 15.6136601549948 | erot = 24.1382005377538 | epot = -73.31631150618 | etot = -33.5644508134314 + 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160018 39304000 +Loop time of 24.0071 on 4 procs for 1000000 steps with 16 atoms + +Performance: 61.398 ns/day, 0.391 hours/ns, 41654.420 timesteps/s, 666.471 katom-step/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.0729 | 11.462 | 13.699 | 68.6 | 47.74 +Bond | 0.30957 | 0.43359 | 0.52757 | 12.0 | 1.81 +Neigh | 0.011335 | 0.011428 | 0.011526 | 0.1 | 0.05 +Comm | 6.994 | 9.2216 | 12.853 | 77.8 | 38.41 +Output | 0.090149 | 0.096079 | 0.10876 | 2.4 | 0.40 +Modify | 0.843 | 0.94516 | 1.0713 | 9.1 | 3.94 +Other | | 1.838 | | | 7.65 + +Nlocal: 4 ave 4 max 4 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 12 ave 12 max 12 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 26.75 ave 47 max 9 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +#write_restart last_config.${number}.* +Total wall time: 0:00:24 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/data.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/data.duplex2 new file mode 100644 index 0000000000..78a6fdd51a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.224492277936935 -5.6003990662830665 3.072035980595378 1 1 1.0016462505133576 0 0 0 +2 2 -3.855482258589815 -8.54410812515585 6.182955020430966 1 1 1.0016462505133576 0 0 0 +3 3 -0.8418698080395857 -10.56041032511679 9.10967975032824 1 1 1.0016462505133576 0 0 0 +4 4 2.502394065492512 -10.715431837829685 12.145744722571814 1 1 1.0016462505133576 0 0 0 +5 1 5.355178690564601 -8.674171903962998 15.067785212133312 1 1 1.0016462505133576 0 0 0 +6 2 6.7305169669220595 -5.763569949980494 18.347908888941284 1 1 1.0016462505133576 0 0 0 +7 3 6.061219006086631 -3.4238594469157198 21.88758604427721 1 1 1.0016462505133576 0 0 0 +8 4 4.001186577913306 -2.576839632838177 26.12300846270287 1 1 1.0016462505133576 0 0 0 +9 1 3.454997351061381 -12.298079702286948 26.05718083554597 2 1 1.0016462505133576 0 0 0 +10 2 -0.2728181587270111 -11.028698363238112 23.169872406755868 2 1 1.0016462505133576 0 0 0 +11 3 -2.692868178466912 -7.73787195036868 20.549852065183913 2 1 1.0016462505133576 0 0 0 +12 4 -3.316857346830113 -4.145374554885233 17.08862230448963 2 1 1.0016462505133576 0 0 0 +13 1 -0.5308965342198838 -0.6095451431748122 13.28229291571604 3 1 1.0016462505133576 0 0 0 +14 2 1.5233668194980015 -0.46991432454420656 8.699204689407908 3 1 1.0016462505133576 0 0 0 +15 3 3.844548159551531 -2.026909836907328 5.074452450044903 3 1 1.0016462505133576 0 0 0 +16 4 4.325141724684425 -4.740799489595668 1.4104749932020408 3 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.00026896558742537556 0.00011298695236274073 0.001242364337461123 0.7538466533118467 -1.2587520584415195 -1.1163576881067447 +2 -0.00019946914535880285 0.0013465785184092233 -0.0009479872206420321 -0.13024003640483983 -0.5006975787807386 0.17048535791572514 +3 -0.0010377647810347322 -0.0006804774738725614 -0.000302697462953215 -0.15638545864527348 -0.2683843524758034 -0.6295604792026762 +4 -0.0011968051721949484 -0.002808404437492725 0.00016214368951061121 -0.7029471277015998 1.2169631204234201 1.42700472482703 +5 -0.0008046113463391788 -0.001142874812754601 -0.0006767129075723855 0.304218367349499 -0.4005571162913614 0.5710347488390389 +6 -0.00023475461149269044 0.000959484075931813 0.0007283860029089665 0.3921776444343422 -2.399417440979843 0.3950910265578085 +7 0.0002545632912247854 -0.00019202725318668095 -0.0007112078778547229 1.4800522749729792 1.8058703404340948 -0.5778414965351256 +8 0.0018887377488028885 -0.0002473511615838234 0.0008120520191337178 0.18841278062652408 0.3347372075847072 -0.5408605905745774 +9 0.0002452564077667799 0.00020601300929708606 6.1033299095680186e-05 0.13966147753401867 -0.0005390290197378453 0.6635632318913824 +10 0.000968244047328249 0.0005529827424647325 -0.00020224034557198784 -0.7235582069719148 -1.9412262416735993 -1.289806869224333 +11 -0.0017543321990246556 -0.000939796984860897 0.0018048542648271923 -1.5775475529872025 -2.0891633737315023 0.40142307521789933 +12 -0.0005934853675296159 0.001116191652783757 4.626275649966328e-05 -1.200961814632207 0.4371811217355096 0.43287366246768927 +13 -0.0007222905985558083 -0.0005767904238661645 0.0006648020330562531 -1.084763819731394 1.1718860080947717 0.2470159472481526 +14 0.0002573730178578412 -0.00182797610679242 -0.00033107273492769625 -0.510496177490122 0.29118940603730814 0.9195837620128926 +15 -0.0010092903785878923 0.0011654195253227475 4.0609661125969864e-05 -0.723803934131871 0.07956576746268508 -1.1413793944128399 +16 -0.0009587558806876301 -0.0004046946607553641 -0.0002343452641922075 0.07373406158203998 -1.3986322243084912 0.4617216556119086 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 9.999999997766462 9.999999997766462 9.999999997766462 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 9.999999997766462 9.999999997766462 9.999999997766462 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 9.999999997766462 9.999999997766462 9.999999997766462 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 9.999999997766462 9.999999997766462 9.999999997766462 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 9.999999997766462 9.999999997766462 9.999999997766462 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 9.999999997766462 9.999999997766462 9.999999997766462 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 9.999999997766462 9.999999997766462 9.999999997766462 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 9.999999997766462 9.999999997766462 9.999999997766462 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 new file mode 100644 index 0000000000..74ccf46051 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 @@ -0,0 +1,74 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.5 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * oxrna2_real.cgdna +special_bonds lj 0 1 1 + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv oxrna2_real.cgdna +pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2_real.cgdna +pair_coeff * * oxrna2/hbond seqdep oxrna2_real.cgdna +pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_real.cgdna +pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_real.cgdna +pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_real.cgdna +pair_coeff * * oxrna2/xstk oxrna2_real.cgdna +pair_coeff * * oxrna2/coaxstk oxrna2_real.cgdna +pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2_real.cgdna + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +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 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 new file mode 100644 index 0000000000..29558cf7b4 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 @@ -0,0 +1,1121 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + 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 = 0.006 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Reading oxdna potential (fene) file oxrna2.real with DATE: 2024-04-26 +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 +Reading oxdna potential (excv) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (dh) file oxrna2.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, 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 +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 +Per MPI rank memory allocation (min/avg/max) = 7.592 | 7.592 | 7.592 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -69.627742 3.2447172 -50.262701 0.034084814 39304000 +1000 ekin = 16.3558183649387 | erot = 16.6323090455317 | epot = -66.5525771041996 | etot = -33.5644496937292 +2000 ekin = 16.6191649168148 | erot = 16.5684372137643 | epot = -66.7520518221218 | etot = -33.5644496915427 +3000 ekin = 16.9230904408655 | erot = 16.5204480451833 | epot = -67.0079881759689 | etot = -33.5644496899201 +4000 ekin = 17.2772162612592 | erot = 16.4986792932201 | epot = -67.3403452437718 | etot = -33.5644496892925 +5000 ekin = 17.6866959075726 | erot = 16.5050138456573 | epot = -67.7561594428213 | etot = -33.5644496895913 +6000 ekin = 18.1531343302965 | erot = 16.5325161302816 | epot = -68.2501001506517 | etot = -33.5644496900737 +7000 ekin = 18.6806534933141 | erot = 16.5738535187237 | epot = -68.818956701435 | etot = -33.5644496893973 +8000 ekin = 19.2766528199697 | erot = 16.626151587963 | epot = -69.4672540969566 | etot = -33.5644496890239 +9000 ekin = 19.946149039732 | erot = 16.690847598574 | epot = -70.2014463262322 | etot = -33.5644496879261 +10000 ekin = 20.6973181248475 | erot = 16.777296043853 | epot = -71.039063854855 | etot = -33.5644496861545 +11000 ekin = 21.5395226247921 | erot = 16.901420997199 | epot = -72.0053933083061 | etot = -33.564449686315 +12000 ekin = 22.4717498465051 | erot = 17.0791755563663 | epot = -73.1153750880499 | etot = -33.5644496851785 +13000 ekin = 23.493621609947 | erot = 17.3228520870333 | epot = -74.3809233816827 | etot = -33.5644496847025 +14000 ekin = 24.6044210071245 | erot = 17.6425688028836 | epot = -75.8114394947882 | etot = -33.56444968478 +15000 ekin = 25.7999389267744 | erot = 18.0453525578632 | epot = -77.4097411694883 | etot = -33.5644496848507 +16000 ekin = 27.0739775537122 | erot = 18.536114233291 | epot = -79.1745414730759 | etot = -33.5644496860726 +17000 ekin = 28.4119581304117 | erot = 19.1137262760957 | epot = -81.0901340949627 | etot = -33.5644496884552 +18000 ekin = 29.7909545183301 | erot = 19.7704759932753 | epot = -83.1258802031779 | etot = -33.5644496915724 +19000 ekin = 31.1831510307731 | erot = 20.4915974540493 | epot = -85.2391981805602 | etot = -33.5644496957377 +20000 ekin = 32.5560965367941 | erot = 21.2528351748732 | epot = -87.373381412572 | etot = -33.5644497009046 +21000 ekin = 33.8683309875658 | erot = 22.0156446407475 | epot = -89.4484253379449 | etot = -33.5644497096315 +22000 ekin = 35.0747510230856 | erot = 22.7306302808711 | epot = -91.3698310187507 | etot = -33.5644497147941 +23000 ekin = 36.1427935644225 | erot = 23.3543658008635 | epot = -93.0616090845418 | etot = -33.5644497192558 +24000 ekin = 37.0484240543208 | erot = 23.8536351256839 | epot = -94.4665089004153 | etot = -33.5644497204106 +25000 ekin = 37.7873483857424 | erot = 24.2156130941778 | epot = -95.567411199049 | etot = -33.5644497191288 +26000 ekin = 38.3695951222895 | erot = 24.4472028227108 | epot = -96.381247661283 | etot = -33.5644497162827 +27000 ekin = 38.814245199114 | erot = 24.569649643868 | epot = -96.948344555808 | etot = -33.564449712826 +28000 ekin = 39.1436511594776 | erot = 24.6108705414912 | epot = -97.318971410458 | etot = -33.5644497094892 +29000 ekin = 39.3799077053085 | erot = 24.5987493007987 | epot = -97.5431067127119 | etot = -33.5644497066047 +30000 ekin = 39.543718776792 | erot = 24.5572061990989 | epot = -97.6653746802846 | etot = -33.5644497043937 +31000 ekin = 39.6556538792218 | erot = 24.5025482878259 | epot = -97.7226518696589 | etot = -33.5644497026113 +32000 ekin = 39.7376908979138 | erot = 24.4447365565301 | epot = -97.7468771552206 | etot = -33.5644497007767 +33000 ekin = 39.8178410436032 | erot = 24.3917276701347 | epot = -97.7740184125893 | etot = -33.5644496988513 +34000 ekin = 39.9276187144877 | erot = 24.3494773308424 | epot = -97.8415457422145 | etot = -33.5644496968845 +35000 ekin = 40.0972017271435 | erot = 24.3220925820239 | epot = -97.9837440042528 | etot = -33.5644496950853 +36000 ekin = 40.3554758289771 | erot = 24.3121132861365 | epot = -98.2320388089549 | etot = -33.5644496938413 +37000 ekin = 40.725317224184 | erot = 24.3194531164605 | epot = -98.609220034252 | etot = -33.5644496936075 +38000 ekin = 41.218461457732 | erot = 24.3399425111004 | epot = -99.1228536635587 | etot = -33.5644496947263 +39000 ekin = 41.8315835745714 | erot = 24.3642621379406 | epot = -99.7602954097942 | etot = -33.5644496972823 +40000 ekin = 42.5444333388251 | erot = 24.3777906096196 | epot = -100.486673649663 | etot = -33.5644497012185 +41000 ekin = 43.3221534386109 | erot = 24.3619359806986 | epot = -101.248539124816 | etot = -33.5644497055066 +42000 ekin = 44.1232219530967 | erot = 24.2968159627003 | epot = -101.984487625365 | etot = -33.5644497095679 +43000 ekin = 44.9043008441337 | erot = 24.1647850477424 | epot = -102.633535604781 | etot = -33.5644497129045 +44000 ekin = 45.6258073685752 | erot = 23.953775477634 | epot = -103.144032561026 | etot = -33.5644497148168 +45000 ekin = 46.2557013508714 | erot = 23.6596129163789 | epot = -103.47976398388 | etot = -33.5644497166297 +46000 ekin = 46.7711396854557 | erot = 23.2746461161514 | epot = -103.610235519167 | etot = -33.5644497175602 +47000 ekin = 47.1576706465411 | erot = 22.7983985986745 | epot = -103.520518961436 | etot = -33.5644497162202 +48000 ekin = 47.4067411848222 | erot = 22.24189270691 | epot = -103.213083606728 | etot = -33.5644497149961 +49000 ekin = 47.5134307536666 | erot = 21.6212608371929 | epot = -102.699141303773 | etot = -33.5644497129138 +50000 ekin = 47.4750496002024 | erot = 20.9637753825411 | epot = -102.003274691403 | etot = -33.5644497086593 +51000 ekin = 47.2893433305646 | erot = 20.3140174296332 | epot = -101.16781046916 | etot = -33.5644497089623 +52000 ekin = 46.9527474071891 | erot = 19.68086855223 | epot = -100.198065668178 | etot = -33.5644497087592 +53000 ekin = 46.4669221029442 | erot = 19.0628634962126 | epot = -99.0942353064246 | etot = -33.5644497072679 +54000 ekin = 45.8347987943733 | erot = 18.4752794596827 | epot = -97.8745279599043 | etot = -33.5644497058483 +55000 ekin = 45.059031662863 | erot = 17.9341671577873 | epot = -96.5576485255764 | etot = -33.5644497049261 +56000 ekin = 44.1409291390452 | erot = 17.4520797326571 | epot = -95.1574585762239 | etot = -33.5644497045216 +57000 ekin = 43.0792908324212 | erot = 17.037334269452 | epot = -93.6810748066111 | etot = -33.5644497047379 +58000 ekin = 41.8704923540597 | erot = 16.6939394056073 | epot = -92.1288814650802 | etot = -33.5644497054133 +59000 ekin = 40.5509408803223 | erot = 16.4316140927959 | epot = -90.5470046657477 | etot = -33.5644496926295 +60000 ekin = 39.1975830612663 | erot = 16.2583411314114 | epot = -89.0203738856257 | etot = -33.5644496929479 +61000 ekin = 35.7114984384222 | erot = 15.7928074869524 | epot = -85.0687559055441 | etot = -33.5644499801694 +62000 ekin = 34.7372517507007 | erot = 15.809440909604 | epot = -84.1111427028021 | etot = -33.5644500424973 +63000 ekin = 35.8178089566977 | erot = 16.1653492511931 | epot = -85.5476088513045 | etot = -33.5644506434137 +64000 ekin = 34.869236370394 | erot = 16.1670101597177 | epot = -84.6006971860832 | etot = -33.5644506559716 +65000 ekin = 33.846449455543 | erot = 16.1402632189656 | epot = -83.5511633293454 | etot = -33.5644506548368 +66000 ekin = 32.7636419796955 | erot = 16.0751240440813 | epot = -82.4032166770506 | etot = -33.5644506532738 +67000 ekin = 31.6420680628872 | erot = 15.9705642956741 | epot = -81.1770830093356 | etot = -33.5644506507743 +68000 ekin = 30.5061166759946 | erot = 15.8342590047122 | epot = -79.9048263284351 | etot = -33.5644506477283 +69000 ekin = 29.3793899831114 | erot = 15.678409289176 | epot = -78.6222499180454 | etot = -33.564450645758 +70000 ekin = 28.284277797061 | erot = 15.5192251789805 | epot = -77.367953618708 | etot = -33.5644506426665 +71000 ekin = 27.2428007223107 | erot = 15.3775924468402 | epot = -76.1848438089708 | etot = -33.5644506398198 +72000 ekin = 26.2738583640461 | erot = 15.2738682128153 | epot = -75.1121772142973 | etot = -33.5644506374359 +73000 ekin = 25.3929266243307 | erot = 15.225238925301 | epot = -74.1826161852592 | etot = -33.5644506356275 +74000 ekin = 24.6118800235875 | erot = 15.2440811522995 | epot = -73.4204118109363 | etot = -33.5644506350493 +75000 ekin = 23.9285421197333 | erot = 15.2937064902868 | epot = -72.7866996078847 | etot = -33.5644509978647 +76000 ekin = 23.6014258497327 | erot = 14.5530249139084 | epot = -71.7189013877706 | etot = -33.5644506241296 +77000 ekin = 24.0021186681933 | erot = 14.66725562535 | epot = -72.2338249119969 | etot = -33.5644506184536 +78000 ekin = 23.7667117018407 | erot = 14.8821032755388 | epot = -72.2132655967916 | etot = -33.5644506194121 +79000 ekin = 23.6362408803388 | erot = 15.1573231058555 | epot = -72.3580146069914 | etot = -33.5644506207971 +80000 ekin = 23.6008292998118 | erot = 15.4801164769236 | epot = -72.6453963992449 | etot = -33.5644506225096 +81000 ekin = 23.6479278988449 | erot = 15.8366782045229 | epot = -73.0490567276759 | etot = -33.5644506243081 +82000 ekin = 23.7631958527379 | erot = 16.2135577483199 | epot = -73.5412042271318 | etot = -33.564450626074 +83000 ekin = 23.9313380513044 | erot = 16.5989137528036 | epot = -74.0947024318235 | etot = -33.5644506277155 +84000 ekin = 24.1405337461447 | erot = 16.9832739889227 | epot = -74.6882583637861 | etot = -33.5644506287187 +85000 ekin = 24.3851366362422 | erot = 17.3594190811811 | epot = -75.3090063475336 | etot = -33.5644506301102 +86000 ekin = 24.6499622429148 | erot = 17.7229731863063 | epot = -75.9373860604631 | etot = -33.5644506312419 +87000 ekin = 24.9195866966142 | erot = 18.0734917202568 | epot = -76.5575290489246 | etot = -33.5644506320536 +88000 ekin = 25.1793742014108 | erot = 18.4146339772126 | epot = -77.158458811171 | etot = -33.5644506325475 +89000 ekin = 25.4156568494618 | erot = 18.7539686693896 | epot = -77.7340761514978 | etot = -33.5644506326463 +90000 ekin = 25.609684003566 | erot = 19.1040901404673 | epot = -78.2782247770974 | etot = -33.564450633064 +91000 ekin = 25.7348417969789 | erot = 19.4865010462251 | epot = -78.7857934757922 | etot = -33.5644506325881 +92000 ekin = 25.7824117490226 | erot = 19.9168308436453 | epot = -79.2636932257737 | etot = -33.5644506331059 +93000 ekin = 25.7436484203098 | erot = 20.4015276208925 | epot = -79.7096266744475 | etot = -33.5644506332451 +94000 ekin = 25.610748739912 | erot = 20.9498819611228 | epot = -80.1250813342097 | etot = -33.564450633175 +95000 ekin = 25.3788454256151 | erot = 21.5718811146967 | epot = -80.5151771730825 | etot = -33.5644506327707 +96000 ekin = 25.0476635684712 | erot = 22.2778886106733 | epot = -80.8900028110714 | etot = -33.5644506319269 +97000 ekin = 24.6228037012614 | erot = 23.0785820232949 | epot = -81.2658363557903 | etot = -33.5644506312341 +98000 ekin = 24.116365030335 | erot = 23.980262455698 | epot = -81.6610781157446 | etot = -33.5644506297116 +99000 ekin = 23.5467601995519 | erot = 24.9897227937723 | epot = -82.1009336213321 | etot = -33.5644506280079 +100000 ekin = 22.9377076830261 | erot = 26.1125444287915 | epot = -82.6147027382494 | etot = -33.5644506264317 +101000 ekin = 22.3162402354139 | erot = 27.3495277986758 | epot = -83.2302186594579 | etot = -33.5644506253682 +102000 ekin = 21.7099673799574 | erot = 28.6941289887295 | epot = -83.9685469938778 | etot = -33.5644506251909 +103000 ekin = 21.1440927333159 | erot = 30.130413105192 | epot = -84.8389564646036 | etot = -33.5644506260957 +104000 ekin = 20.6390360732686 | erot = 31.6318076720637 | epot = -85.8352943737421 | etot = -33.5644506284097 +105000 ekin = 20.2097356178038 | erot = 33.1559511277913 | epot = -86.9301373769589 | etot = -33.5644506313638 +106000 ekin = 19.8659962936248 | erot = 34.6591523175119 | epot = -88.0895992442174 | etot = -33.5644506330807 +107000 ekin = 19.6196926152683 | erot = 36.100338989929 | epot = -89.2844822415662 | etot = -33.5644506363689 +108000 ekin = 19.4737764770476 | erot = 37.4404659123052 | epot = -90.4786930287931 | etot = -33.5644506394402 +109000 ekin = 19.4257211238038 | erot = 38.6395727467607 | epot = -91.629744515762 | etot = -33.5644506451975 +110000 ekin = 19.4643317381238 | erot = 39.6495422786812 | epot = -92.6783246653831 | etot = -33.5644506485781 +111000 ekin = 19.5812097010519 | erot = 40.4340503208693 | epot = -93.5797106732657 | etot = -33.5644506513445 +112000 ekin = 19.7688752467972 | erot = 40.9641614008033 | epot = -94.2974873012517 | etot = -33.5644506536512 +113000 ekin = 20.0199352606492 | erot = 41.223561768641 | epot = -94.8079476827741 | etot = -33.5644506534839 +114000 ekin = 20.3316783135505 | erot = 41.2208106095099 | epot = -95.1169395739246 | etot = -33.5644506508641 +115000 ekin = 20.7092934859859 | erot = 40.9902193450394 | epot = -95.2639634786059 | etot = -33.5644506475807 +116000 ekin = 21.1584070130099 | erot = 40.5711692188944 | epot = -95.2940268781066 | etot = -33.5644506462023 +117000 ekin = 21.6717401642325 | erot = 40.0068194492249 | epot = -95.2430102574753 | etot = -33.5644506440179 +118000 ekin = 22.2304498749719 | erot = 39.3449170917023 | epot = -95.1398176087352 | etot = -33.5644506420609 +119000 ekin = 22.8040322747547 | erot = 38.6279078104798 | epot = -94.9963907285559 | etot = -33.5644506433214 +120000 ekin = 23.3636455910815 | erot = 37.8733163419356 | epot = -94.801412577584 | etot = -33.564450644567 +121000 ekin = 23.888334247959 | erot = 37.0853024873726 | epot = -94.5380873807864 | etot = -33.5644506454549 +122000 ekin = 24.3628295450746 | erot = 36.261752125414 | epot = -94.1890323184781 | etot = -33.5644506479895 +123000 ekin = 24.7728939422985 | erot = 35.3896441641771 | epot = -93.7269887541641 | etot = -33.5644506476884 +124000 ekin = 25.1206142173508 | erot = 34.4655545655651 | epot = -93.1506194284814 | etot = -33.5644506455655 +125000 ekin = 25.4216604350097 | erot = 33.5035163209335 | epot = -92.4896273979244 | etot = -33.5644506419812 +126000 ekin = 25.6927735129491 | erot = 32.5281184075519 | epot = -91.785342561111 | etot = -33.56445064061 +127000 ekin = 25.9460883081172 | erot = 31.5650113724827 | epot = -91.0755503181662 | etot = -33.5644506375663 +128000 ekin = 26.1993872383141 | erot = 30.6366650539223 | epot = -90.4005029275325 | etot = -33.5644506352961 +129000 ekin = 26.4652741313034 | erot = 29.7610339508673 | epot = -89.7907587151 | etot = -33.5644506329293 +130000 ekin = 26.7486727551205 | erot = 28.9506137583613 | epot = -89.2637371464484 | etot = -33.5644506329667 +131000 ekin = 27.0469092029044 | erot = 28.2034442942497 | epot = -88.8148041302872 | etot = -33.5644506331331 +132000 ekin = 27.3542874865317 | erot = 27.5160813886976 | epot = -88.4348195084739 | etot = -33.5644506332445 +133000 ekin = 27.6627378161423 | erot = 26.8888107912285 | epot = -88.115999240573 | etot = -33.5644506332022 +134000 ekin = 27.9672923181963 | erot = 26.3214524159622 | epot = -87.8531953671591 | etot = -33.5644506330005 +135000 ekin = 28.2641150379083 | erot = 25.8141340320102 | epot = -87.6426997025991 | etot = -33.5644506326806 +136000 ekin = 28.5509978141388 | erot = 25.3673179322113 | epot = -87.4827663786189 | etot = -33.5644506322688 +137000 ekin = 28.825915909221 | erot = 24.9801644637638 | epot = -87.3705310053152 | etot = -33.5644506323304 +138000 ekin = 29.0842610649339 | erot = 24.6492546073933 | epot = -87.2979663044158 | etot = -33.5644506320886 +139000 ekin = 29.3272222877258 | erot = 24.3700782380065 | epot = -87.2617511574337 | etot = -33.5644506317014 +140000 ekin = 29.5579798491516 | erot = 24.1376580585779 | epot = -87.2600885391681 | etot = -33.5644506314386 +141000 ekin = 29.7799846346249 | erot = 23.9462429930569 | epot = -87.2906782589382 | etot = -33.5644506312564 +142000 ekin = 29.9959841884915 | erot = 23.7899704636026 | epot = -87.3504052833039 | etot = -33.5644506312098 +143000 ekin = 30.2070349127784 | erot = 23.6632996950641 | epot = -87.4347852391688 | etot = -33.5644506313262 +144000 ekin = 30.4118840029093 | erot = 23.5613798569338 | epot = -87.5377144914396 | etot = -33.5644506315964 +145000 ekin = 30.6068456872279 | erot = 23.4803656669067 | epot = -87.6516619861204 | etot = -33.5644506319858 +146000 ekin = 30.7861230778205 | erot = 23.4176420010718 | epot = -87.7682157113363 | etot = -33.564450632444 +147000 ekin = 30.9424364770385 | erot = 23.3719366394227 | epot = -87.8788237493778 | etot = -33.5644506329166 +148000 ekin = 31.0677916134912 | erot = 23.3433216080134 | epot = -87.9755638548586 | etot = -33.564450633354 +149000 ekin = 31.1542520331539 | erot = 23.3331254537123 | epot = -88.0518281205811 | etot = -33.5644506337149 +150000 ekin = 31.1946418128177 | erot = 23.3437996409507 | epot = -88.1028920877325 | etot = -33.5644506339642 +151000 ekin = 31.1838063839322 | erot = 23.3785936220168 | epot = -88.1268506397958 | etot = -33.5644506338469 +152000 ekin = 31.1202290278299 | erot = 23.4412183836703 | epot = -88.125898045246 | etot = -33.5644506337458 +153000 ekin = 31.0032553217637 | erot = 23.5372189789008 | epot = -88.1049249338467 | etot = -33.5644506331823 +154000 ekin = 30.8354559406746 | erot = 23.6729952126947 | epot = -88.072901786295 | etot = -33.5644506329257 +155000 ekin = 30.6186135870526 | erot = 23.8551009557647 | epot = -88.0381651751689 | etot = -33.5644506323515 +156000 ekin = 30.3571457582588 | erot = 24.0914721103742 | epot = -88.0130685002276 | etot = -33.5644506315946 +157000 ekin = 30.0574108500346 | erot = 24.3907046676056 | epot = -88.0125661484805 | etot = -33.5644506308403 +158000 ekin = 29.725675692331 | erot = 24.7625567196346 | epot = -88.0526830421764 | etot = -33.5644506302108 +159000 ekin = 29.3667041507893 | erot = 25.2124449846207 | epot = -88.1435997656297 | etot = -33.5644506302196 +160000 ekin = 28.9829375848235 | erot = 25.7406189361246 | epot = -88.2880071520098 | etot = -33.5644506310616 +161000 ekin = 28.5708031098605 | erot = 26.3449808633556 | epot = -88.4802346049489 | etot = -33.5644506317328 +162000 ekin = 28.1278607476035 | erot = 27.0188065006218 | epot = -88.7111178809852 | etot = -33.5644506327599 +163000 ekin = 27.6515523776407 | erot = 27.7508923428456 | epot = -88.9668953542076 | etot = -33.5644506337213 +164000 ekin = 27.1398166575402 | erot = 28.5265897115496 | epot = -89.2308570046128 | etot = -33.5644506355231 +165000 ekin = 26.5901801294065 | erot = 29.3236809534458 | epot = -89.478311720126 | etot = -33.5644506372737 +166000 ekin = 26.0027550423919 | erot = 30.1148491025849 | epot = -89.6820547838262 | etot = -33.5644506388494 +167000 ekin = 25.3815734826352 | erot = 30.8714146428653 | epot = -89.8174387656332 | etot = -33.5644506401327 +168000 ekin = 24.7338280126162 | erot = 31.5656853660149 | epot = -89.8639640196475 | etot = -33.5644506410165 +169000 ekin = 24.0691061638267 | erot = 32.1733410341194 | epot = -89.8068978394102 | etot = -33.5644506414641 +170000 ekin = 23.3986380903836 | erot = 32.6761770397884 | epot = -89.6392657713668 | etot = -33.5644506411948 +171000 ekin = 22.7350947047584 | erot = 33.0649339609198 | epot = -89.3644793058835 | etot = -33.5644506402053 +172000 ekin = 22.0927595064379 | erot = 33.3397459263013 | epot = -88.9969560711893 | etot = -33.5644506384501 +173000 ekin = 21.4881436133187 | erot = 33.5098602953101 | epot = -88.5624545444277 | etot = -33.5644506357989 +174000 ekin = 20.9424106184102 | erot = 33.5950638981363 | epot = -88.1019251458272 | etot = -33.5644506292807 +175000 ekin = 20.4887725385275 | erot = 33.6332952588425 | epot = -87.6865184248803 | etot = -33.5644506275103 +176000 ekin = 20.1459992745671 | erot = 33.6413286939806 | epot = -87.3517785947221 | etot = -33.5644506261744 +177000 ekin = 19.9273952403454 | erot = 33.6264319072445 | epot = -87.1182777732156 | etot = -33.5644506256257 +178000 ekin = 19.84052681153 | erot = 33.5862782738547 | epot = -86.9912557125122 | etot = -33.5644506271275 +179000 ekin = 19.8828425829422 | erot = 33.5043404166422 | epot = -86.9516336276486 | etot = -33.5644506280643 +180000 ekin = 20.0524881206256 | erot = 33.3671042345402 | epot = -86.9840429849155 | etot = -33.5644506297498 +181000 ekin = 20.3414841297343 | erot = 33.1581782006442 | epot = -87.0641129622508 | etot = -33.5644506318723 +182000 ekin = 20.7352057198233 | erot = 32.8612622822509 | epot = -87.1609186361483 | etot = -33.5644506340741 +183000 ekin = 21.2137106223656 | erot = 32.4647477949401 | epot = -87.2429090532129 | etot = -33.5644506359073 +184000 ekin = 21.753758772068 | erot = 31.9655803613331 | epot = -87.2837897705988 | etot = -33.5644506371977 +185000 ekin = 22.3286746031905 | erot = 31.370802203917 | epot = -87.2639274448021 | etot = -33.5644506376946 +186000 ekin = 22.9115100132914 | erot = 30.6990331536457 | epot = -87.1749938042645 | etot = -33.5644506373275 +187000 ekin = 23.4775030152646 | erot = 29.9792070479746 | epot = -87.0211606994591 | etot = -33.5644506362199 +188000 ekin = 24.0059463479979 | erot = 29.2469949106376 | epot = -86.8173918933481 | etot = -33.5644506347127 +189000 ekin = 24.4809955944256 | erot = 28.5392131436686 | epot = -86.5846593713985 | etot = -33.5644506333043 +190000 ekin = 24.8911658073154 | erot = 27.8871249849478 | epot = -86.3427414248055 | etot = -33.5644506325423 +191000 ekin = 25.2275609419593 | erot = 27.3101259966561 | epot = -86.1021375715933 | etot = -33.5644506329779 +192000 ekin = 25.4831011426815 | erot = 26.8121375634353 | epot = -85.8596893403699 | etot = -33.564450634253 +193000 ekin = 25.2930335715005 | erot = 26.6410891958414 | epot = -85.4985734034485 | etot = -33.5644506361066 +194000 ekin = 25.0352601614032 | erot = 26.6525265483622 | epot = -85.2522373921937 | etot = -33.5644506824282 +195000 ekin = 25.0363508840855 | erot = 26.2378500699517 | epot = -84.8386516236489 | etot = -33.5644506696116 +196000 ekin = 24.9648942549692 | erot = 25.78683024187 | epot = -84.3161751669041 | etot = -33.5644506700649 +197000 ekin = 24.820085073243 | erot = 25.3002719383723 | epot = -83.684807680623 | etot = -33.5644506690076 +198000 ekin = 24.617288458851 | erot = 24.7762496503728 | epot = -82.9579887758224 | etot = -33.5644506665986 +199000 ekin = 24.377048383026 | erot = 24.2259949153754 | epot = -82.1674939619447 | etot = -33.5644506635433 +200000 ekin = 24.1224360020296 | erot = 23.6691820640811 | epot = -81.3560687261525 | etot = -33.5644506600419 +201000 ekin = 23.8775516468454 | erot = 23.1291743985682 | epot = -80.5711767022417 | etot = -33.5644506568281 +202000 ekin = 23.6646103059715 | erot = 22.6276096876224 | epot = -79.8566706478819 | etot = -33.5644506542881 +203000 ekin = 23.5017139925529 | erot = 22.1809863327317 | epot = -79.2471509779019 | etot = -33.5644506526173 +204000 ekin = 23.4012931943585 | erot = 21.7992926193315 | epot = -78.7650364652111 | etot = -33.5644506515211 +205000 ekin = 23.3698442687714 | erot = 21.4883950765849 | epot = -78.4226899967129 | etot = -33.5644506513567 +206000 ekin = 23.4080277663789 | erot = 21.2503388252137 | epot = -78.2228172433636 | etot = -33.5644506517709 +207000 ekin = 23.510672424487 | erot = 21.0828853352428 | epot = -78.1580084122739 | etot = -33.564450652544 +208000 ekin = 23.6683534180495 | erot = 20.982792192542 | epot = -78.2155962640683 | etot = -33.5644506534769 +209000 ekin = 23.8319531636201 | erot = 20.8686960092813 | epot = -78.2650998050279 | etot = -33.5644506321265 +210000 ekin = 24.1634900876329 | erot = 20.8246815259854 | epot = -78.5526222834702 | etot = -33.5644506698519 +211000 ekin = 24.4545474928994 | erot = 20.8320949387436 | epot = -78.851093093408 | etot = -33.564450661765 +212000 ekin = 24.7210588846791 | erot = 20.8889178093565 | epot = -79.1744273565292 | etot = -33.5644506624935 +213000 ekin = 24.9762555918523 | erot = 20.9956570670851 | epot = -79.5363633251146 | etot = -33.5644506661772 +214000 ekin = 25.205483004635 | erot = 21.1345527593194 | epot = -79.904486430984 | etot = -33.5644506670296 +215000 ekin = 25.4055444850383 | erot = 21.2948000239929 | epot = -80.2647951765804 | etot = -33.5644506675491 +216000 ekin = 25.5773395549964 | erot = 21.4659469017795 | epot = -80.6077371248515 | etot = -33.5644506680756 +217000 ekin = 25.7224226233962 | erot = 21.6383314527683 | epot = -80.925204744665 | etot = -33.5644506685004 +218000 ekin = 25.8456307141035 | erot = 21.7996006617643 | epot = -81.2096820449061 | etot = -33.5644506690382 +219000 ekin = 25.952452354154 | erot = 21.9358336225146 | epot = -81.4527366463123 | etot = -33.5644506696437 +220000 ekin = 26.0480501371105 | erot = 22.0331400323315 | epot = -81.6456408394103 | etot = -33.5644506699683 +221000 ekin = 26.1377559920962 | erot = 22.0801399062532 | epot = -81.7823465685503 | etot = -33.5644506702008 +222000 ekin = 26.2262421156876 | erot = 22.0692633440645 | epot = -81.8599561297652 | etot = -33.5644506700131 +223000 ekin = 26.3184403630104 | erot = 21.9982474658179 | epot = -81.8811384982303 | etot = -33.564450669402 +224000 ekin = 26.4171271373366 | erot = 21.8710288815827 | epot = -81.8526066880995 | etot = -33.5644506691801 +225000 ekin = 26.5225389104573 | erot = 21.6965423523224 | epot = -81.7835319309186 | etot = -33.5644506681389 +226000 ekin = 26.7157923548661 | erot = 21.3119214437974 | epot = -81.5921644821821 | etot = -33.5644506835186 +227000 ekin = 27.2484396437667 | erot = 20.6374955150002 | epot = -81.4503858460625 | etot = -33.5644506872956 +228000 ekin = 27.5078528971351 | erot = 20.2748179574298 | epot = -81.3471215226841 | etot = -33.5644506681192 +229000 ekin = 27.631283055081 | erot = 19.9858964954828 | epot = -81.1816302175522 | etot = -33.5644506669884 +230000 ekin = 27.7676058404106 | erot = 19.7189438600699 | epot = -81.0510003675314 | etot = -33.5644506670509 +231000 ekin = 27.917189899564 | erot = 19.4851196432342 | epot = -80.9667602108556 | etot = -33.5644506680573 +232000 ekin = 28.075807909483 | erot = 19.2892055600532 | epot = -80.9294641380291 | etot = -33.5644506684929 +233000 ekin = 28.2354888581566 | erot = 19.1284398309955 | epot = -80.9283793559269 | etot = -33.5644506667748 +234000 ekin = 28.3953039485291 | erot = 19.0132859353528 | epot = -80.973040551359 | etot = -33.564450667477 +235000 ekin = 28.5569493494324 | erot = 18.9585387746561 | epot = -81.0799387921139 | etot = -33.5644506680254 +236000 ekin = 28.7166448189416 | erot = 18.9671002034007 | epot = -81.2481956904871 | etot = -33.5644506681447 +237000 ekin = 28.872502381955 | erot = 19.0433381874402 | epot = -81.4802912373653 | etot = -33.5644506679701 +238000 ekin = 29.0257746255756 | erot = 19.1916941122086 | epot = -81.7819194053224 | etot = -33.5644506675381 +239000 ekin = 29.1795842186668 | erot = 19.4168064167523 | epot = -82.1608413028715 | etot = -33.5644506674523 +240000 ekin = 29.3337146101792 | erot = 19.7090725309346 | epot = -82.6072378097604 | etot = -33.5644506686467 +241000 ekin = 29.4868078966917 | erot = 20.0596352267871 | epot = -83.1108937927889 | etot = -33.5644506693101 +242000 ekin = 29.6351003169272 | erot = 20.4605457842645 | epot = -83.6600967716849 | etot = -33.5644506704932 +243000 ekin = 29.8921802425096 | erot = 20.6958964400126 | epot = -84.1525273495103 | etot = -33.564450666988 +244000 ekin = 30.2594419587612 | erot = 20.9649617308285 | epot = -84.788854393917 | etot = -33.5644507043273 +245000 ekin = 30.3074620328552 | erot = 21.3089995007004 | epot = -85.1809122847552 | etot = -33.5644507511996 +246000 ekin = 30.6998172933386 | erot = 21.0861202554748 | epot = -85.3503880690327 | etot = -33.5644505202193 +247000 ekin = 31.265212405902 | erot = 21.7433599271637 | epot = -86.5730230769931 | etot = -33.5644507439274 +248000 ekin = 31.2039013197071 | erot = 22.3578318777868 | epot = -87.1261839419724 | etot = -33.5644507444785 +249000 ekin = 31.0628965882674 | erot = 22.9361503364564 | epot = -87.563497668308 | etot = -33.5644507435842 +250000 ekin = 30.8544219835531 | erot = 23.4738999845616 | epot = -87.8927727106375 | etot = -33.5644507425228 +251000 ekin = 30.5979929542296 | erot = 23.9732495372637 | epot = -88.1356932312788 | etot = -33.5644507397854 +252000 ekin = 30.3186084933056 | erot = 24.4470234326924 | epot = -88.3300826628224 | etot = -33.5644507368245 +253000 ekin = 30.041632868323 | erot = 24.9117142614227 | epot = -88.5177978639943 | etot = -33.5644507342486 +254000 ekin = 29.6651322242815 | erot = 25.3352238224839 | epot = -88.5648072260565 | etot = -33.5644511792912 +255000 ekin = 27.9972596305184 | erot = 25.343644566417 | epot = -86.9053550134241 | etot = -33.5644508164887 +256000 ekin = 27.4480536506913 | erot = 26.2038023386853 | epot = -87.216306790649 | etot = -33.5644508012725 +257000 ekin = 28.5107044680624 | erot = 27.5793602337782 | epot = -89.6545158780358 | etot = -33.5644511761952 +258000 ekin = 28.9485040029259 | erot = 27.9141399630899 | epot = -90.4270947739431 | etot = -33.5644508079274 +259000 ekin = 29.1923898091059 | erot = 28.2760336628035 | epot = -91.0328742825817 | etot = -33.5644508106723 +260000 ekin = 29.442065950707 | erot = 28.6795119902558 | epot = -91.6860287570451 | etot = -33.5644508160824 +261000 ekin = 29.6845039883856 | erot = 29.1068404636931 | epot = -92.3557952701953 | etot = -33.5644508181166 +262000 ekin = 29.8834680797666 | erot = 29.5461970802723 | epot = -92.9941159814128 | etot = -33.5644508213739 +263000 ekin = 30.015935190767 | erot = 29.964909738063 | epot = -93.545295753821 | etot = -33.5644508249909 +264000 ekin = 30.0524877647281 | erot = 30.3384906869061 | epot = -93.9554292801698 | etot = -33.5644508285355 +265000 ekin = 29.9659450397407 | erot = 30.6431999052832 | epot = -94.1735957766809 | etot = -33.564450831657 +266000 ekin = 29.7355380957518 | erot = 30.8554934502802 | epot = -94.1554823800682 | etot = -33.5644508340362 +267000 ekin = 29.350217253177 | erot = 30.9531552650149 | epot = -93.8678233536528 | etot = -33.564450835461 +268000 ekin = 28.8109215600445 | erot = 30.9159121160384 | epot = -93.2912845119314 | etot = -33.5644508358484 +269000 ekin = 28.131229902636 | erot = 30.7258800106364 | epot = -92.4215607498827 | etot = -33.5644508366102 +270000 ekin = 27.3365120331628 | erot = 30.3685462542785 | epot = -91.26950914197 | etot = -33.5644508545286 +271000 ekin = 26.4621552466787 | erot = 29.8348321072734 | epot = -89.8614382055512 | etot = -33.5644508515991 +272000 ekin = 25.5514537841055 | erot = 29.123871510934 | epot = -88.2397761425329 | etot = -33.5644508474934 +273000 ekin = 24.6528090193024 | erot = 28.2453291639207 | epot = -86.4625890256565 | etot = -33.5644508424334 +274000 ekin = 23.8212346502742 | erot = 27.2200000603037 | epot = -84.6056855414942 | etot = -33.5644508309163 +275000 ekin = 22.9729777889705 | erot = 26.0804823635512 | epot = -82.6179111121121 | etot = -33.5644509595905 +276000 ekin = 22.0549791971374 | erot = 24.8883860441513 | epot = -80.5078160553758 | etot = -33.5644508140871 +277000 ekin = 22.291845448694 | erot = 23.6844629884807 | epot = -79.540759443928 | etot = -33.5644510067533 +278000 ekin = 22.2933944834771 | erot = 22.3796695906392 | epot = -78.2375149019929 | etot = -33.5644508278766 +279000 ekin = 22.3659748250016 | erot = 21.1183819743967 | epot = -77.0488076287097 | etot = -33.5644508293114 +280000 ekin = 22.5183002078625 | erot = 19.9334324614308 | epot = -76.0161834966431 | etot = -33.5644508273498 +281000 ekin = 22.7529481191411 | erot = 18.8478601493348 | epot = -75.1652590940351 | etot = -33.5644508255591 +282000 ekin = 23.0795879184867 | erot = 17.8776966475211 | epot = -74.5217353872447 | etot = -33.564450821237 +283000 ekin = 23.5210121271307 | erot = 17.0345324476566 | epot = -74.1199953957228 | etot = -33.5644508209355 +284000 ekin = 24.07992475589 | erot = 16.3233784658841 | epot = -73.9677540517476 | etot = -33.5644508299736 +285000 ekin = 24.7785446246423 | erot = 15.7478244913642 | epot = -74.0908199422233 | etot = -33.5644508262167 +286000 ekin = 25.636838734536 | erot = 15.3047487827835 | epot = -74.5060383422483 | etot = -33.5644508249288 +287000 ekin = 26.6214548224706 | erot = 14.9922504829288 | epot = -75.1781561308958 | etot = -33.5644508254964 +288000 ekin = 27.7267158888572 | erot = 14.8012865017013 | epot = -76.0924532218297 | etot = -33.5644508312711 +289000 ekin = 28.8920167227279 | erot = 14.7169892845691 | epot = -77.1734568439386 | etot = -33.5644508366416 +290000 ekin = 30.0553666648387 | erot = 14.7251675417572 | epot = -78.3449850482589 | etot = -33.5644508416631 +291000 ekin = 31.1595769632387 | erot = 14.811929120259 | epot = -79.5359569290839 | etot = -33.5644508455862 +292000 ekin = 32.1608216689813 | erot = 14.9640713088845 | epot = -80.6893438261509 | etot = -33.564450848285 +293000 ekin = 33.0319319380177 | erot = 15.168173905447 | epot = -81.7645566935966 | etot = -33.5644508501319 +294000 ekin = 33.7599421346976 | erot = 15.4088106779812 | epot = -82.7332036642767 | etot = -33.5644508515979 +295000 ekin = 34.3413485939712 | erot = 15.667394334235 | epot = -83.5731937811218 | etot = -33.5644508529156 +296000 ekin = 34.7782829446776 | erot = 15.9229210434175 | epot = -84.26565484209 | etot = -33.5644508539949 +297000 ekin = 35.0767101392392 | erot = 16.1546669536439 | epot = -84.7958279474754 | etot = -33.5644508545923 +298000 ekin = 35.2457989813493 | erot = 16.3457320030339 | epot = -85.1559818389166 | etot = -33.5644508545334 +299000 ekin = 35.2970066855207 | erot = 16.4859983979522 | epot = -85.347455937312 | etot = -33.564450853839 +300000 ekin = 35.2422237261662 | erot = 16.5735941681655 | epot = -85.3802687470049 | etot = -33.5644508526733 +301000 ekin = 35.0916597610801 | erot = 16.6147820199824 | epot = -85.2708926322694 | etot = -33.5644508512069 +302000 ekin = 34.8528128910573 | erot = 16.6227287108408 | epot = -85.0399924514116 | etot = -33.5644508495135 +303000 ekin = 34.5312597670619 | erot = 16.6156181966414 | epot = -84.7113288113064 | etot = -33.5644508476031 +304000 ekin = 34.1313674341479 | erot = 16.6227567332271 | epot = -84.3185750111593 | etot = -33.5644508437843 +305000 ekin = 33.6571822643538 | erot = 16.6720234605616 | epot = -83.8936565670797 | etot = -33.5644508421643 +306000 ekin = 33.1151986332185 | erot = 16.7769746117161 | epot = -83.4566240858681 | etot = -33.5644508409335 +307000 ekin = 32.5134330702932 | erot = 16.9437629167783 | epot = -83.02164682739 | etot = -33.5644508403184 +308000 ekin = 31.8601474906921 | erot = 17.1694637372502 | epot = -82.5940620683754 | etot = -33.564450840433 +309000 ekin = 31.1628016434689 | erot = 17.4420089824522 | epot = -82.169261466886 | etot = -33.564450840965 +310000 ekin = 30.4284939703374 | erot = 17.7430091431839 | epot = -81.7359539560138 | etot = -33.5644508424925 +311000 ekin = 29.6636970637345 | erot = 18.0450727084457 | epot = -81.2732206157263 | etot = -33.5644508435461 +312000 ekin = 28.8763119838581 | erot = 18.3211026916569 | epot = -80.7618655199121 | etot = -33.5644508443971 +313000 ekin = 28.0757317032389 | erot = 18.5482322978723 | epot = -80.18841484566 | etot = -33.5644508445488 +314000 ekin = 27.2754576015478 | erot = 18.7102692133214 | epot = -79.5501776586848 | etot = -33.5644508438156 +315000 ekin = 26.492751287582 | erot = 18.8002978243514 | epot = -78.8574999542526 | etot = -33.5644508423192 +316000 ekin = 25.7476825207451 | erot = 18.8201859998617 | epot = -78.1323193609057 | etot = -33.5644508402989 +317000 ekin = 25.061490505917 | erot = 18.7788964667389 | epot = -77.4048378106934 | etot = -33.5644508380374 +318000 ekin = 24.4546904069621 | erot = 18.6903703700711 | epot = -76.70951161281 | etot = -33.5644508357768 +319000 ekin = 23.9454326767099 | erot = 18.5716676910327 | epot = -76.0815512014053 | etot = -33.5644508336627 +320000 ekin = 23.5484361619436 | erot = 18.4417359442066 | epot = -75.5546229378898 | etot = -33.5644508317396 +321000 ekin = 23.2745454667293 | erot = 18.3209670206422 | epot = -75.1599633173638 | etot = -33.5644508299923 +322000 ekin = 23.1307065451601 | erot = 18.2311244117378 | epot = -74.9262817853413 | etot = -33.5644508284434 +323000 ekin = 23.1199305196705 | erot = 18.1948729379475 | epot = -74.8792542848651 | etot = -33.5644508272471 +324000 ekin = 23.2402241372721 | erot = 18.2346442881315 | epot = -75.0393192521543 | etot = -33.5644508267507 +325000 ekin = 23.4710021373605 | erot = 18.3668956955574 | epot = -75.4023486642627 | etot = -33.5644508313448 +326000 ekin = 23.7795455091373 | erot = 18.5932769387736 | epot = -75.9372732824513 | etot = -33.5644508345405 +327000 ekin = 24.1343713309104 | erot = 18.9009306660405 | epot = -76.5997528364855 | etot = -33.5644508395347 +328000 ekin = 24.4953646019651 | erot = 19.2611055951325 | epot = -77.3209210429526 | etot = -33.564450845855 +329000 ekin = 24.8184483225885 | erot = 19.6309716495633 | epot = -78.0138708245784 | etot = -33.5644508524265 +330000 ekin = 25.064815357625 | erot = 19.9600875040515 | epot = -78.5893537191764 | etot = -33.5644508574999 +331000 ekin = 25.210138372085 | erot = 20.2008919381964 | epot = -78.9754811706065 | etot = -33.5644508603252 +332000 ekin = 25.2457706637465 | erot = 20.3248269292201 | epot = -79.1350484525863 | etot = -33.5644508596197 +333000 ekin = 25.1861890028038 | erot = 20.3296166390246 | epot = -79.0802564973891 | etot = -33.5644508555607 +334000 ekin = 25.0662190978875 | erot = 20.2399843242263 | epot = -78.8706542713047 | etot = -33.5644508491909 +335000 ekin = 24.9333683334916 | erot = 20.10098162188 | epot = -78.5988007973609 | etot = -33.5644508419894 +336000 ekin = 24.838111457398 | erot = 19.9670256543986 | epot = -78.3695879471494 | etot = -33.5644508353528 +337000 ekin = 24.8247545149941 | erot = 19.8908557634947 | epot = -78.2800611092981 | etot = -33.5644508308092 +338000 ekin = 24.9246805340852 | erot = 19.9088859975653 | epot = -78.3980173596517 | etot = -33.5644508280012 +339000 ekin = 25.1522743468773 | erot = 20.043365846553 | epot = -78.7600910207995 | etot = -33.5644508273693 +340000 ekin = 25.5040328013693 | erot = 20.306324357249 | epot = -79.3748079873049 | etot = -33.5644508286866 +341000 ekin = 25.9593882031618 | erot = 20.6972938179444 | epot = -80.2211328525995 | etot = -33.5644508314932 +342000 ekin = 26.4842114254738 | erot = 21.2060406180888 | epot = -81.2547028788679 | etot = -33.5644508353053 +343000 ekin = 27.0356929912357 | erot = 21.815327972342 | epot = -82.4154718031651 | etot = -33.5644508395875 +344000 ekin = 27.5676973344761 | erot = 22.5033872894512 | epot = -83.6355354677601 | etot = -33.5644508438328 +345000 ekin = 28.0359749646807 | erot = 23.2463366467675 | epot = -84.8467624590903 | etot = -33.5644508476421 +346000 ekin = 28.4026013552871 | erot = 24.0201112992161 | epot = -85.9871635052192 | etot = -33.564450850716 +347000 ekin = 28.6398915194528 | erot = 24.8020103746231 | epot = -87.0063527467572 | etot = -33.5644508526813 +348000 ekin = 28.7326075377482 | erot = 25.5714490942921 | epot = -87.8685074860267 | etot = -33.5644508539863 +349000 ekin = 28.6752584344036 | erot = 26.3100180841384 | epot = -88.549727373061 | etot = -33.564450854519 +350000 ekin = 28.4730637357079 | erot = 27.0009502159031 | epot = -89.038464806185 | etot = -33.564450854574 +351000 ekin = 28.1395378484453 | erot = 27.6270646736909 | epot = -89.3310533767997 | etot = -33.5644508546635 +352000 ekin = 27.692958073856 | erot = 28.1676652362281 | epot = -89.4250741653402 | etot = -33.5644508552561 +353000 ekin = 27.1526950366525 | erot = 28.5958100264823 | epot = -89.3129559196985 | etot = -33.5644508565636 +354000 ekin = 26.5365141387121 | erot = 28.8781341171817 | epot = -88.9790991141991 | etot = -33.5644508583052 +355000 ekin = 25.8598799836129 | erot = 28.9793031096872 | epot = -88.4036339528938 | etot = -33.5644508595937 +356000 ekin = 25.1375717946229 | erot = 28.8722956885124 | epot = -87.5743183424417 | etot = -33.5644508593064 +357000 ekin = 24.3868741548633 | erot = 28.5495289601074 | epot = -86.5008539716514 | etot = -33.5644508566807 +358000 ekin = 23.6300778926751 | erot = 28.0297879776407 | epot = -85.2243167221727 | etot = -33.5644508518569 +359000 ekin = 22.8939201469052 | erot = 27.355677035979 | epot = -83.8140480288444 | etot = -33.5644508459602 +360000 ekin = 22.206578007299 | erot = 26.5834479666855 | epot = -82.3544768140201 | etot = -33.5644508400356 +361000 ekin = 21.5986345635157 | erot = 25.7744654426823 | epot = -80.9375508370781 | etot = -33.5644508308802 +362000 ekin = 21.1083260621075 | erot = 24.989507840829 | epot = -79.6622847317925 | etot = -33.564450828856 +363000 ekin = 20.7375100619836 | erot = 24.2576398932737 | epot = -78.5596007834521 | etot = -33.5644508281948 +364000 ekin = 20.476003367975 | erot = 23.5946470163905 | epot = -77.635101212758 | etot = -33.5644508283926 +365000 ekin = 20.3079089893725 | erot = 23.009513896542 | epot = -76.8818737148766 | etot = -33.5644508289621 +366000 ekin = 20.2147979335995 | erot = 22.508371935773 | epot = -76.2876206988782 | etot = -33.5644508295058 +367000 ekin = 20.1786185360397 | erot = 22.0973297018217 | epot = -75.8403990676851 | etot = -33.5644508298237 +368000 ekin = 20.1837486799222 | erot = 21.7835270635243 | epot = -75.5317265733032 | etot = -33.5644508298567 +369000 ekin = 20.2182310118282 | erot = 21.574738818764 | epot = -75.3574206602716 | etot = -33.5644508296795 +370000 ekin = 20.2742556079065 | erot = 21.4781104693876 | epot = -75.3168169068296 | etot = -33.5644508295354 +371000 ekin = 20.3477066126427 | erot = 21.4982876398118 | epot = -75.4104450815928 | etot = -33.5644508291383 +372000 ekin = 20.4391769085492 | erot = 21.6370751258624 | epot = -75.6407028633193 | etot = -33.5644508289077 +373000 ekin = 20.5523906693865 | erot = 21.8921389377599 | epot = -76.0089804360328 | etot = -33.5644508288864 +374000 ekin = 20.6947607298497 | erot = 22.2561865203504 | epot = -76.5153980788613 | etot = -33.5644508286612 +375000 ekin = 20.8734352289465 | erot = 22.7176361068345 | epot = -77.1555221652783 | etot = -33.5644508294973 +376000 ekin = 21.089493504449 | erot = 23.2620769848747 | epot = -77.9160213199094 | etot = -33.5644508305857 +377000 ekin = 21.3446674636834 | erot = 23.8720082855239 | epot = -78.7811265807323 | etot = -33.5644508315251 +378000 ekin = 21.64248542288 | erot = 24.5275644040167 | epot = -79.7345006597438 | etot = -33.5644508328471 +379000 ekin = 21.9906215820674 | erot = 25.2058289791334 | epot = -80.760901395464 | etot = -33.5644508342632 +380000 ekin = 22.3975872844685 | erot = 25.8799316875408 | epot = -81.8419698098752 | etot = -33.5644508378659 +381000 ekin = 22.8474625363943 | erot = 26.5196756829191 | epot = -82.9315890607488 | etot = -33.5644508414354 +382000 ekin = 23.3214968284424 | erot = 27.0935868814443 | epot = -83.9795345552253 | etot = -33.5644508453386 +383000 ekin = 23.7989486472446 | erot = 27.5682880226977 | epot = -84.9316875190629 | etot = -33.5644508491206 +384000 ekin = 24.2602946690265 | erot = 27.9101784190738 | epot = -85.7349239404018 | etot = -33.5644508523015 +385000 ekin = 24.6909701694311 | erot = 28.0892515731128 | epot = -86.3446725966466 | etot = -33.5644508541027 +386000 ekin = 25.0758089633983 | erot = 28.0812872789257 | epot = -86.7215471012156 | etot = -33.5644508588916 +387000 ekin = 25.3886917944075 | erot = 27.8683599140167 | epot = -86.8215025662873 | etot = -33.5644508578631 +388000 ekin = 25.6321888108903 | erot = 27.4567876604955 | epot = -86.6534273266304 | etot = -33.5644508552446 +389000 ekin = 25.8173007945516 | erot = 26.8690369422729 | epot = -86.2507885889323 | etot = -33.5644508521078 +390000 ekin = 25.9562629244357 | erot = 26.1386991559259 | epot = -85.6594129285287 | etot = -33.5644508481671 +391000 ekin = 26.0625510048269 | erot = 25.3050096521924 | epot = -84.9320115015289 | etot = -33.5644508445096 +392000 ekin = 26.1477279258622 | erot = 24.4077754077168 | epot = -84.1199541750021 | etot = -33.5644508414231 +393000 ekin = 26.2207009126332 | erot = 23.4862823971765 | epot = -83.2714341487272 | etot = -33.5644508389175 +394000 ekin = 26.2880235523287 | erot = 22.5776047859249 | epot = -82.4300791763575 | etot = -33.5644508381039 +395000 ekin = 26.3461327830984 | erot = 21.6992206106144 | epot = -81.6098042311068 | etot = -33.564450837394 +396000 ekin = 26.3925769143903 | erot = 20.8648963380663 | epot = -80.8219240890407 | etot = -33.5644508365841 +397000 ekin = 26.428035758933 | erot = 20.0875980485209 | epot = -80.0800846430096 | etot = -33.5644508355556 +398000 ekin = 26.456826416021 | erot = 19.3805747697538 | epot = -79.4018520200386 | etot = -33.5644508342638 +399000 ekin = 26.486391084066 | erot = 18.7576183807505 | epot = -78.8084602983018 | etot = -33.5644508334853 +400000 ekin = 26.5240355653678 | erot = 18.2309165845048 | epot = -78.3194029820227 | etot = -33.5644508321501 +401000 ekin = 26.5785515874793 | erot = 17.8133011772033 | epot = -77.9563035960443 | etot = -33.5644508313617 +402000 ekin = 26.6553316875252 | erot = 17.514632436928 | epot = -77.734414956193 | etot = -33.5644508317398 +403000 ekin = 26.7508441445099 | erot = 17.3369800813554 | epot = -77.652275059838 | etot = -33.5644508339727 +404000 ekin = 26.847889984788 | erot = 17.2703664407998 | epot = -77.6827072638883 | etot = -33.5644508383005 +405000 ekin = 26.913648151536 | erot = 17.2906409832311 | epot = -77.7687399796104 | etot = -33.5644508448433 +406000 ekin = 26.902674398225 | erot = 17.3519919760325 | epot = -77.8191172252429 | etot = -33.5644508509854 +407000 ekin = 26.7697793194821 | erot = 17.4151352557073 | epot = -77.7493654299019 | etot = -33.5644508547125 +408000 ekin = 26.4852107134516 | erot = 17.4599310842078 | epot = -77.5095926523416 | etot = -33.5644508546822 +409000 ekin = 26.0447937750069 | erot = 17.489715636437 | epot = -77.0989602629569 | etot = -33.5644508515129 +410000 ekin = 25.4686689668068 | erot = 17.525308599665 | epot = -76.5584284134685 | etot = -33.5644508469967 +411000 ekin = 24.7901856107123 | erot = 17.5925678630378 | epot = -75.9472043167211 | etot = -33.5644508429709 +412000 ekin = 24.0429450725907 | erot = 17.7112262982761 | epot = -75.3186222112118 | etot = -33.5644508403449 +413000 ekin = 23.2530709445256 | erot = 17.8904894596477 | epot = -74.7080112432066 | etot = -33.5644508390334 +414000 ekin = 22.4380957573478 | erot = 18.1309089877695 | epot = -74.1334555836572 | etot = -33.5644508385398 +415000 ekin = 21.6095002976116 | erot = 18.4284521142751 | epot = -73.602403250255 | etot = -33.5644508383683 +416000 ekin = 20.7759703157875 | erot = 18.7780315269414 | epot = -73.1184526809263 | etot = -33.5644508381974 +417000 ekin = 19.9459219947443 | erot = 19.1754390641456 | epot = -72.6858118967654 | etot = -33.5644508378755 +418000 ekin = 19.1290603146812 | erot = 19.6178812354861 | epot = -72.3113923875162 | etot = -33.5644508373488 +419000 ekin = 18.337241174772 | erot = 20.1037315119174 | epot = -72.0054235233031 | etot = -33.5644508366137 +420000 ekin = 17.5848708568132 | erot = 20.6319495840779 | epot = -71.7812712766011 | etot = -33.56445083571 +421000 ekin = 16.8888669767983 | erot = 21.2012508779721 | epot = -71.654568689522 | etot = -33.5644508347516 +422000 ekin = 16.2680311854784 | erot = 21.8088345390476 | epot = -71.6413165584825 | etot = -33.5644508339565 +423000 ekin = 15.7416423467535 | erot = 22.4484657014465 | epot = -71.7545588818543 | etot = -33.5644508336543 +424000 ekin = 15.3271568811325 | erot = 23.1079611162026 | epot = -71.9995688315969 | etot = -33.5644508342617 +425000 ekin = 15.0370245443348 | erot = 23.7664993128454 | epot = -72.3679746933972 | etot = -33.564450836217 +426000 ekin = 14.8748792453187 | erot = 24.3924933231442 | epot = -72.8318234082976 | etot = -33.5644508398346 +427000 ekin = 14.832039809902 | erot = 24.9432466995696 | epot = -73.3397373544821 | etot = -33.5644508450105 +428000 ekin = 14.8863924965724 | erot = 25.3682827941945 | epot = -73.8191261416202 | etot = -33.5644508508533 +429000 ekin = 15.0062259695096 | erot = 25.6182665544711 | epot = -74.1889433796231 | etot = -33.5644508556425 +430000 ekin = 15.1595389321706 | erot = 25.6590201133014 | epot = -74.3830099029893 | etot = -33.5644508575173 +431000 ekin = 15.3249133699301 | erot = 25.4851984008896 | epot = -74.3745626264541 | etot = -33.5644508556344 +432000 ekin = 15.4974987577291 | erot = 25.1253113466907 | epot = -74.1872609551818 | etot = -33.564450850762 +433000 ekin = 15.6867402477113 | erot = 24.6339851579825 | epot = -73.8851762504141 | etot = -33.5644508447203 +434000 ekin = 15.9084789524794 | erot = 24.0759117528502 | epot = -73.5488415445721 | etot = -33.5644508392426 +435000 ekin = 16.1769022059295 | erot = 23.5103596607615 | epot = -73.2517127019844 | etot = -33.5644508352934 +436000 ekin = 16.4997173059121 | erot = 22.982276516596 | epot = -73.0464446556282 | etot = -33.5644508331201 +437000 ekin = 16.8769806267692 | erot = 22.5199344326914 | epot = -72.9613658918858 | etot = -33.5644508324252 +438000 ekin = 17.3021259571189 | erot = 22.1372453982692 | epot = -73.0038221882045 | etot = -33.5644508328165 +439000 ekin = 17.7637229038904 | erot = 21.8373393625555 | epot = -73.1655131003915 | etot = -33.5644508339456 +440000 ekin = 18.2471223979642 | erot = 21.6157595595105 | epot = -73.4273327930288 | etot = -33.5644508355542 +441000 ekin = 18.7357201395202 | erot = 21.4628710845264 | epot = -73.7630420615274 | etot = -33.5644508374808 +442000 ekin = 19.2118878212758 | erot = 21.3654515420967 | epot = -74.1417902029639 | etot = -33.5644508395913 +443000 ekin = 19.6577318124847 | erot = 21.3079015376766 | epot = -74.53008419193 | etot = -33.5644508417687 +444000 ekin = 20.0558238633514 | erot = 21.2733344148632 | epot = -74.8936091221088 | etot = -33.5644508438943 +445000 ekin = 20.3899893912765 | erot = 21.2445884062657 | epot = -75.1990286433742 | etot = -33.564450845832 +446000 ekin = 20.6461236044623 | erot = 21.2052857367731 | epot = -75.4158601887455 | etot = -33.5644508475101 +447000 ekin = 20.8131102288242 | erot = 21.1405154512163 | epot = -75.5180765281394 | etot = -33.5644508480989 +448000 ekin = 20.8836321566285 | erot = 21.0415726580739 | epot = -75.4896556637134 | etot = -33.564450849011 +449000 ekin = 20.8549766397521 | erot = 20.9006105485552 | epot = -75.3200380377527 | etot = -33.5644508494454 +450000 ekin = 20.7289995990038 | erot = 20.7094982244637 | epot = -75.0029486728388 | etot = -33.5644508493713 +451000 ekin = 20.5121237021944 | erot = 20.4634057687326 | epot = -74.5399803196977 | etot = -33.5644508487708 +452000 ekin = 20.2152499009175 | erot = 20.1611428754593 | epot = -73.9408436240171 | etot = -33.5644508476403 +453000 ekin = 19.8534700766569 | erot = 19.8054562088314 | epot = -73.2233771314871 | etot = -33.5644508459988 +454000 ekin = 19.4456214293028 | erot = 19.4031472753521 | epot = -72.4132195485558 | etot = -33.5644508439009 +455000 ekin = 19.013720522958 | erot = 18.9648723131976 | epot = -71.5430436775731 | etot = -33.5644508414174 +456000 ekin = 18.5823093301098 | erot = 18.5046119868785 | epot = -70.6513721556565 | etot = -33.5644508386682 +457000 ekin = 18.1775784950835 | erot = 18.0385547552667 | epot = -69.78058408621 | etot = -33.5644508358598 +458000 ekin = 17.8262193053526 | erot = 17.5834820270548 | epot = -68.9741521653779 | etot = -33.5644508329705 +459000 ekin = 17.5544328315452 | erot = 17.1574115033618 | epot = -68.2762951652654 | etot = -33.5644508303584 +460000 ekin = 17.3857834994296 | erot = 16.7769882364438 | epot = -67.7272225641225 | etot = -33.5644508282491 +461000 ekin = 17.3389537757626 | erot = 16.455973724737 | epot = -67.3593783273661 | etot = -33.5644508268665 +462000 ekin = 17.4254421541841 | erot = 16.2041333991817 | epot = -67.1940263797602 | etot = -33.5644508263943 +463000 ekin = 17.6475549838229 | erot = 16.0264214063364 | epot = -67.2384272171003 | etot = -33.564450826941 +464000 ekin = 17.9971528391881 | erot = 15.9226257283447 | epot = -67.4842293960243 | etot = -33.5644508284914 +465000 ekin = 18.4555654856042 | erot = 15.8876205732821 | epot = -67.9076368897882 | etot = -33.5644508309019 +466000 ekin = 18.994833816268 | erot = 15.9122553308001 | epot = -68.4715399809881 | etot = -33.56445083392 +467000 ekin = 19.5800987880665 | erot = 15.9847161184822 | epot = -69.1292657437925 | etot = -33.5644508372437 +468000 ekin = 20.1726645576357 | erot = 16.092033474867 | epot = -69.8291488730892 | etot = -33.5644508405865 +469000 ekin = 20.7331520539173 | erot = 16.2213910260308 | epot = -70.5189939236682 | etot = -33.5644508437201 +470000 ekin = 21.2242791251891 | erot = 16.3610502015494 | epot = -71.1497801732201 | etot = -33.5644508464816 +471000 ekin = 21.6130740295016 | erot = 16.5009517692281 | epot = -71.6784766474807 | etot = -33.5644508487511 +472000 ekin = 21.8725913830426 | erot = 16.6332178546314 | epot = -72.0702600880887 | etot = -33.5644508504148 +473000 ekin = 21.9833185471591 | erot = 16.7527436323979 | epot = -72.3005130309141 | etot = -33.5644508513571 +474000 ekin = 21.9344099206197 | erot = 16.8578720765084 | epot = -72.3567328486035 | etot = -33.5644508514753 +475000 ekin = 21.7247480854268 | erot = 16.9509439426178 | epot = -72.2401428787492 | etot = -33.5644508507046 +476000 ekin = 21.3637036554458 | erot = 17.0384540155613 | epot = -71.9666085200589 | etot = -33.5644508490518 +477000 ekin = 20.8713853163245 | erot = 17.1305938642667 | epot = -71.5664300271903 | etot = -33.5644508465991 +478000 ekin = 20.278105615873 | erot = 17.2401904856046 | epot = -71.0827469450555 | etot = -33.5644508435779 +479000 ekin = 19.6228148922665 | erot = 17.3807417056378 | epot = -70.568007438203 | etot = -33.5644508402987 +480000 ekin = 18.9501924820064 | erot = 17.5641098022629 | epot = -70.0787531214702 | etot = -33.5644508372009 +481000 ekin = 18.3063999207717 | erot = 17.7978626898958 | epot = -69.6687134454551 | etot = -33.5644508347876 +482000 ekin = 17.7338800308325 | erot = 18.0826185785594 | epot = -69.3809494429303 | etot = -33.5644508335384 +483000 ekin = 17.2661333869276 | erot = 18.4098565339483 | epot = -69.240440754661 | etot = -33.5644508337851 +484000 ekin = 16.9123469725788 | erot = 18.5839236849874 | epot = -69.0607216152016 | etot = -33.5644509576354 +485000 ekin = 17.2473052114824 | erot = 17.4463141951386 | epot = -68.2580700313457 | etot = -33.5644506247246 +486000 ekin = 18.3155143091698 | erot = 17.1832730976792 | epot = -69.0632384225994 | etot = -33.5644510157505 +487000 ekin = 18.1324826614411 | erot = 17.2801627137661 | epot = -68.97709615336 | etot = -33.5644507781527 +488000 ekin = 18.065066671032 | erot = 17.4264266856946 | epot = -69.0559441347504 | etot = -33.5644507780238 +489000 ekin = 18.1230207571896 | erot = 17.62013699274 | epot = -69.3076085290087 | etot = -33.5644507790791 +490000 ekin = 18.2959502060246 | erot = 17.8551924365762 | epot = -69.7155934233775 | etot = -33.5644507807768 +491000 ekin = 18.5602651979885 | erot = 18.1239992625185 | epot = -70.2487152439638 | etot = -33.5644507834568 +492000 ekin = 18.8855238698909 | erot = 18.4159985147992 | epot = -70.8659731703599 | etot = -33.5644507856698 +493000 ekin = 19.2395352565568 | erot = 18.728264479198 | epot = -71.5322505227183 | etot = -33.5644507869634 +494000 ekin = 19.5921246700955 | erot = 19.0689157919617 | epot = -72.2254912499723 | etot = -33.564450787915 +495000 ekin = 19.0728202093635 | erot = 18.9158482409358 | epot = -71.553118977483 | etot = -33.5644505271837 +496000 ekin = 19.8797920565295 | erot = 18.7380967908333 | epot = -72.1823393794609 | etot = -33.5644505320982 +497000 ekin = 21.3129327566087 | erot = 19.2208596910155 | epot = -74.0982428018017 | etot = -33.5644503541775 +498000 ekin = 21.3264694811286 | erot = 19.7980335585692 | epot = -74.6889533936585 | etot = -33.5644503539607 +499000 ekin = 21.2778907742156 | erot = 20.4793064458065 | epot = -75.3216475743002 | etot = -33.5644503542781 +500000 ekin = 21.1661916282903 | erot = 21.2581781223902 | epot = -75.988820105787 | etot = -33.5644503551065 +501000 ekin = 20.9926825375652 | erot = 22.1178388255783 | epot = -76.6749717195959 | etot = -33.5644503564525 +502000 ekin = 20.7610606941479 | erot = 23.0317414653473 | epot = -77.3572525175607 | etot = -33.5644503580655 +503000 ekin = 20.4798770188399 | erot = 23.9650377707536 | epot = -78.0093651497042 | etot = -33.5644503601106 +504000 ekin = 20.1546807719764 | erot = 24.8789199645846 | epot = -78.5980510989298 | etot = -33.5644503623688 +505000 ekin = 19.7897861052766 | erot = 25.7326258924132 | epot = -79.0868623624994 | etot = -33.5644503648096 +506000 ekin = 19.3875459003549 | erot = 26.4882337371013 | epot = -79.4402300038003 | etot = -33.564450366344 +507000 ekin = 18.9527707503713 | erot = 27.1161379584882 | epot = -79.6333590756734 | etot = -33.5644503668138 +508000 ekin = 18.4930541127617 | erot = 27.6003825990922 | epot = -79.6578870777478 | etot = -33.5644503658939 +509000 ekin = 18.0182547166152 | erot = 27.9414911095304 | epot = -79.5241961902308 | etot = -33.5644503640852 +510000 ekin = 17.5239659446583 | erot = 28.1499521523349 | epot = -79.2383684583427 | etot = -33.5644503613495 +511000 ekin = 17.0202767588224 | erot = 28.2490270330593 | epot = -78.8337541499512 | etot = -33.5644503580695 +512000 ekin = 16.5245718006517 | erot = 28.2698315419544 | epot = -78.3588536974674 | etot = -33.5644503548613 +513000 ekin = 16.0539184296555 | erot = 28.2435719405511 | epot = -77.8619407224233 | etot = -33.5644503522167 +514000 ekin = 15.6229539751463 | erot = 28.1963871950865 | epot = -77.3837915206358 | etot = -33.564450350403 +515000 ekin = 15.2424792420144 | erot = 28.1464443105655 | epot = -76.9533739021307 | etot = -33.5644503495508 +516000 ekin = 14.9188926056263 | erot = 28.102754035252 | epot = -76.5860969902898 | etot = -33.5644503494115 +517000 ekin = 14.6543809151572 | erot = 28.0678237290645 | epot = -76.286654994032 | etot = -33.5644503498102 +518000 ekin = 14.4476572455448 | erot = 28.0395642675265 | epot = -76.0516718635495 | etot = -33.5644503504781 +519000 ekin = 14.2950490439313 | erot = 28.0138489409074 | epot = -75.8733483359815 | etot = -33.5644503511427 +520000 ekin = 14.1917488336712 | erot = 27.9870813583917 | epot = -75.7432805436438 | etot = -33.564450351581 +521000 ekin = 14.1329830510129 | erot = 27.9581295478616 | epot = -75.6555629505529 | etot = -33.5644503516784 +522000 ekin = 14.1002586402904 | erot = 27.7732671764717 | epot = -75.4379761963452 | etot = -33.5644503795831 +523000 ekin = 14.1969588160089 | erot = 27.1027118580652 | epot = -74.8641209749246 | etot = -33.5644503008506 +524000 ekin = 14.7378402614501 | erot = 26.616408914504 | epot = -74.9186994724366 | etot = -33.5644502964825 +525000 ekin = 15.506867285083 | erot = 26.5883544533635 | epot = -75.6596721107952 | etot = -33.5644503723486 +526000 ekin = 15.8574449977295 | erot = 26.6724957238465 | epot = -76.0943910941999 | etot = -33.5644503726239 +527000 ekin = 16.0112069682755 | erot = 26.735509894999 | epot = -76.3111672365705 | etot = -33.5644503732961 +528000 ekin = 16.1641744091399 | erot = 26.794797881151 | epot = -76.5234226642097 | etot = -33.5644503739187 +529000 ekin = 16.3159009762014 | erot = 26.8380825380496 | epot = -76.7184338885631 | etot = -33.564450374312 +530000 ekin = 16.4667477211871 | erot = 26.8553312025443 | epot = -76.8865292981414 | etot = -33.5644503744099 +531000 ekin = 16.6177352356877 | erot = 26.8400251085783 | epot = -77.0222107185202 | etot = -33.5644503742542 +532000 ekin = 16.770215067808 | erot = 26.7891084873303 | epot = -77.1237739290464 | etot = -33.5644503739081 +533000 ekin = 16.9253640369286 | erot = 26.7024973873184 | epot = -77.1923117977069 | etot = -33.5644503734599 +534000 ekin = 17.083644786901 | erot = 26.5822176528864 | epot = -77.2303128128235 | etot = -33.5644503730361 +535000 ekin = 17.2444487917795 | erot = 26.4310079588738 | epot = -77.2399071233944 | etot = -33.5644503727411 +536000 ekin = 17.4060591056372 | erot = 26.2510049056998 | epot = -77.2215143839431 | etot = -33.5644503726061 +537000 ekin = 17.565899198427 | erot = 26.0431264908893 | epot = -77.1734760618753 | etot = -33.5644503725589 +538000 ekin = 17.7209415439151 | erot = 25.807444121848 | epot = -77.0928360383798 | etot = -33.5644503726168 +539000 ekin = 17.8681497081321 | erot = 25.5433035299374 | epot = -76.9759036107203 | etot = -33.5644503726507 +540000 ekin = 18.0048631565718 | erot = 25.2502517038857 | epot = -76.8195652330541 | etot = -33.5644503725966 +541000 ekin = 18.129064827171 | erot = 24.9288645877469 | epot = -76.6223797873357 | etot = -33.5644503724178 +542000 ekin = 18.2395164939016 | erot = 24.5811691615965 | epot = -76.3851360275838 | etot = -33.5644503720856 +543000 ekin = 18.3357700080052 | erot = 24.210846834268 | epot = -76.1110672139389 | etot = -33.5644503716657 +544000 ekin = 18.4180615073977 | erot = 23.8229131244208 | epot = -75.8054250029922 | etot = -33.5644503711738 +545000 ekin = 18.48709013 | erot = 23.4236993423704 | epot = -75.475239842524 | etot = -33.5644503701536 +546000 ekin = 18.5436104708162 | erot = 23.023272620427 | epot = -75.1313334610026 | etot = -33.5644503697594 +547000 ekin = 18.5881260728255 | erot = 22.6282216102247 | epot = -74.780798052539 | etot = -33.5644503694888 +548000 ekin = 18.6206521539779 | erot = 22.2431161969749 | epot = -74.4282187199115 | etot = -33.5644503689587 +549000 ekin = 18.6395328552822 | erot = 21.8731131587291 | epot = -74.0770963833356 | etot = -33.5644503693243 +550000 ekin = 18.6420012526372 | erot = 21.5194517195331 | epot = -73.7259033420982 | etot = -33.5644503699279 +551000 ekin = 18.6249210292856 | erot = 21.1784779028361 | epot = -73.3678493028498 | etot = -33.5644503707282 +552000 ekin = 18.5841928768992 | erot = 20.8452278495212 | epot = -72.9938710980166 | etot = -33.5644503715962 +553000 ekin = 18.515212705724 | erot = 20.5148731368217 | epot = -72.5945362148738 | etot = -33.5644503723281 +554000 ekin = 18.4136816909966 | erot = 20.1848933331084 | epot = -72.1630253967881 | etot = -33.5644503726831 +555000 ekin = 18.2766906401233 | erot = 19.857476932628 | epot = -71.6986179451961 | etot = -33.5644503724447 +556000 ekin = 18.1040115049041 | erot = 19.5406874735951 | epot = -71.20914935019 | etot = -33.5644503716908 +557000 ekin = 17.8992309647499 | erot = 19.2497226287959 | epot = -70.7134039634794 | etot = -33.5644503699335 +558000 ekin = 17.6705778374572 | erot = 19.0080857253366 | epot = -70.2431139302706 | etot = -33.5644503674768 +559000 ekin = 17.4315653927809 | erot = 18.8444628123191 | epot = -69.8404785695829 | etot = -33.5644503644829 +560000 ekin = 17.2006230348878 | erot = 18.7901643782654 | epot = -69.5552377744807 | etot = -33.5644503613275 +561000 ekin = 16.9995569160732 | erot = 18.8749610237664 | epot = -69.438968298262 | etot = -33.5644503584223 +562000 ekin = 16.8505251060201 | erot = 19.1232120100743 | epot = -69.538187472407 | etot = -33.5644503563126 +563000 ekin = 16.7718160200182 | erot = 19.5498137335684 | epot = -69.8860801091477 | etot = -33.5644503555612 +564000 ekin = 16.7730284254869 | erot = 20.1561760612857 | epot = -70.4936548437135 | etot = -33.564450356941 +565000 ekin = 16.8503463818591 | erot = 20.9261148982968 | epot = -71.3409116403028 | etot = -33.5644503601468 +566000 ekin = 16.9881817954648 | erot = 21.8252877510101 | epot = -72.3779199117371 | etot = -33.5644503652621 +567000 ekin = 17.1597730194767 | erot = 22.8021750341433 | epot = -73.5263984254872 | etot = -33.5644503718672 +568000 ekin = 17.3309908966704 | erot = 23.7909429898642 | epot = -74.6863842658269 | etot = -33.5644503792923 +569000 ekin = 17.4658946017947 | erot = 24.7167318453097 | epot = -75.7470768337898 | etot = -33.5644503866854 +570000 ekin = 17.5327796656957 | erot = 25.5030724456584 | epot = -76.6003025044407 | etot = -33.5644503930867 +571000 ekin = 17.5098280200956 | erot = 26.0808668137263 | epot = -77.1551452313793 | etot = -33.5644503975575 +572000 ekin = 17.3896134298641 | erot = 26.3976580231972 | epot = -77.3517218524132 | etot = -33.5644503993519 +573000 ekin = 17.1817696520727 | erot = 26.4252545062395 | epot = -77.1714745564325 | etot = -33.5644503981203 +574000 ekin = 16.9132012155478 | erot = 26.1636856780794 | epot = -76.6413372876784 | etot = -33.5644503940512 +575000 ekin = 16.6253831480204 | erot = 25.6401831359933 | epot = -75.8300166719201 | etot = -33.5644503879064 +576000 ekin = 16.380585448721 | erot = 24.9437607561783 | epot = -74.8887965737009 | etot = -33.5644503688016 +577000 ekin = 16.2309295888517 | erot = 24.1552332190076 | epot = -73.9506131738505 | etot = -33.5644503659912 +578000 ekin = 16.2003426792014 | erot = 23.2996785341935 | epot = -73.0644715774378 | etot = -33.5644503640429 +579000 ekin = 16.2983938260692 | erot = 22.403268564264 | epot = -72.2661127535552 | etot = -33.564450363222 +580000 ekin = 16.5164282817949 | erot = 21.4889399504527 | epot = -71.5698185979652 | etot = -33.5644503657176 +581000 ekin = 16.8294131729517 | erot = 20.5770732253488 | epot = -70.9709367638666 | etot = -33.5644503655661 +582000 ekin = 17.2014342865815 | erot = 19.7085617423075 | epot = -70.4744463947337 | etot = -33.5644503658447 +583000 ekin = 17.5894541379175 | erot = 18.9251667746001 | epot = -70.0790712786264 | etot = -33.5644503661089 +584000 ekin = 17.9521233670864 | erot = 18.2657373645481 | epot = -69.7823110977226 | etot = -33.5644503660881 +585000 ekin = 18.2577014583726 | erot = 17.7627566558239 | epot = -69.5849084798981 | etot = -33.5644503657016 +586000 ekin = 18.4890373219802 | erot = 17.4391816025382 | epot = -69.4926692894764 | etot = -33.564450364958 +587000 ekin = 18.6451700996557 | erot = 17.3070654479175 | epot = -69.5166859114532 | etot = -33.56445036388 +588000 ekin = 18.7400423388426 | erot = 17.3682960794591 | epot = -69.6727887808625 | etot = -33.5644503625608 +589000 ekin = 18.7988289995881 | erot = 17.6163757903826 | epot = -69.9796551512482 | etot = -33.5644503612775 +590000 ekin = 18.8521852512136 | erot = 18.0377077417099 | epot = -70.4543433534176 | etot = -33.5644503604942 +591000 ekin = 18.9335216734591 | erot = 18.6145318738827 | epot = -71.1125039068147 | etot = -33.5644503594728 +592000 ekin = 19.0736372367424 | erot = 19.3273958987853 | epot = -71.9654834959436 | etot = -33.5644503604159 +593000 ekin = 19.2836835998251 | erot = 20.1464047126482 | epot = -72.9945386752994 | etot = -33.5644503628261 +594000 ekin = 19.5596584182911 | erot = 21.034123237702 | epot = -74.1582320224138 | etot = -33.5644503664207 +595000 ekin = 19.8847224289421 | erot = 21.9477887878841 | epot = -75.3969615874945 | etot = -33.5644503706683 +596000 ekin = 20.2229995980596 | erot = 22.8321032481879 | epot = -76.6195532314308 | etot = -33.5644503851833 +597000 ekin = 20.5134057747578 | erot = 23.6125551263639 | epot = -77.690411290674 | etot = -33.5644503895523 +598000 ekin = 20.7238255187825 | erot = 24.2466753991533 | epot = -78.5349513101318 | etot = -33.564450392196 +599000 ekin = 20.8326105241634 | erot = 24.7094660562249 | epot = -79.1065269733091 | etot = -33.5644503929208 +600000 ekin = 20.8281928837872 | erot = 24.9942677730575 | epot = -79.3869110487785 | etot = -33.5644503919338 +601000 ekin = 20.7081769101586 | erot = 25.1108515584272 | epot = -79.3834788582876 | etot = -33.5644503897018 +602000 ekin = 20.4770754644872 | erot = 25.0812117067637 | epot = -79.1227375580319 | etot = -33.564450386781 +603000 ekin = 20.1436196145649 | erot = 24.9343592774281 | epot = -78.642429275663 | etot = -33.5644503836701 +604000 ekin = 19.718418586643 | erot = 24.7015463496202 | epot = -77.9844153169741 | etot = -33.5644503807109 +605000 ekin = 19.2123955084805 | erot = 24.4128183909086 | epot = -77.1896642774627 | etot = -33.5644503780737 +606000 ekin = 18.6360571568103 | erot = 24.0951290270779 | epot = -76.2956365596783 | etot = -33.5644503757901 +607000 ekin = 17.9994317315232 | erot = 23.7717793966555 | epot = -75.3356615019793 | etot = -33.5644503738006 +608000 ekin = 17.3124228754835 | erot = 23.4627525856982 | epot = -74.3396258331827 | etot = -33.5644503720009 +609000 ekin = 16.5853412867126 | erot = 23.1855122482213 | epot = -73.3353039052169 | etot = -33.5644503702829 +610000 ekin = 15.8294285552829 | erot = 22.9559130662675 | epot = -72.349791990107 | etot = -33.5644503685566 +611000 ekin = 15.0572484570073 | erot = 22.7889597209054 | epot = -71.4106585446845 | etot = -33.5644503667718 +612000 ekin = 14.2829782525896 | erot = 22.6991649599953 | epot = -70.5465935774999 | etot = -33.564450364915 +613000 ekin = 13.5233158608979 | erot = 22.7018063034666 | epot = -69.789572526273 | etot = -33.5644503619085 +614000 ekin = 12.7974443554635 | erot = 22.8128628324568 | epot = -69.1747575482518 | etot = -33.5644503603315 +615000 ekin = 12.1222485230176 | erot = 23.0409824260638 | epot = -68.727681308147 | etot = -33.5644503590656 +616000 ekin = 11.5143476716423 | erot = 23.3894333510186 | epot = -68.468231381177 | etot = -33.5644503585161 +617000 ekin = 10.9895105320919 | erot = 23.8529820645469 | epot = -68.4069429553071 | etot = -33.5644503586684 +618000 ekin = 10.562142737904 | erot = 24.4166592385434 | epot = -68.5432523362142 | etot = -33.5644503597668 +619000 ekin = 10.2447233169864 | erot = 25.053936124725 | epot = -68.8631098035728 | etot = -33.5644503618614 +620000 ekin = 10.0473729684105 | erot = 25.7263958146269 | epot = -69.3382191478437 | etot = -33.5644503648063 +621000 ekin = 9.97770919372447 | erot = 26.386029455057 | epot = -69.9281890170002 | etot = -33.5644503682187 +622000 ekin = 10.0410058298604 | erot = 26.9805251344677 | epot = -70.5859813358563 | etot = -33.5644503715282 +623000 ekin = 10.2405907653606 | erot = 27.4608678076243 | epot = -71.265908947125 | etot = -33.5644503741401 +624000 ekin = 10.5781077618222 | erot = 27.789174960281 | epot = -71.9317330977985 | etot = -33.5644503756953 +625000 ekin = 11.0534790507876 | erot = 27.9443540029372 | epot = -72.5622834297716 | etot = -33.5644503760469 +626000 ekin = 11.665023962676 | erot = 27.9236660630966 | epot = -73.153140401212 | etot = -33.5644503754394 +627000 ekin = 12.4090657095855 | erot = 27.7401487506199 | epot = -73.7136648344174 | etot = -33.564450374212 +628000 ekin = 13.2797303352362 | erot = 27.4180442687031 | epot = -74.2622249766746 | etot = -33.5644503727353 +629000 ekin = 14.2227247828091 | erot = 26.9288523650796 | epot = -74.716027794269 | etot = -33.5644506463803 +630000 ekin = 14.6371369670079 | erot = 25.6849986219067 | epot = -73.8865860644015 | etot = -33.5644504754868 +631000 ekin = 15.1932748253831 | erot = 24.8015291116418 | epot = -73.5592542941192 | etot = -33.5644503570943 +632000 ekin = 16.584223183011 | erot = 25.1927867331162 | epot = -75.341460399694 | etot = -33.5644504835668 +633000 ekin = 18.1129981078216 | erot = 25.8399990857076 | epot = -77.5174478439555 | etot = -33.5644506504263 +634000 ekin = 19.1483265856614 | erot = 25.7387528535892 | epot = -78.4515299890265 | etot = -33.564450549776 +635000 ekin = 20.1638306106813 | erot = 25.6154971447985 | epot = -79.3437783094146 | etot = -33.5644505539348 +636000 ekin = 21.1529452215294 | erot = 25.4927802223992 | epot = -80.2101760029174 | etot = -33.5644505589887 +637000 ekin = 22.076840414127 | erot = 25.3376757551748 | epot = -80.9789667330327 | etot = -33.5644505637309 +638000 ekin = 22.8998086513204 | erot = 25.1175243534268 | epot = -81.5817835716912 | etot = -33.564450566944 +639000 ekin = 23.5958452423371 | erot = 24.810324027069 | epot = -81.970619837404 | etot = -33.5644505679979 +640000 ekin = 24.1448393959509 | erot = 24.4104070773779 | epot = -82.1196970414061 | etot = -33.5644505680774 +641000 ekin = 24.5337741528747 | erot = 23.9290519069577 | epot = -82.0272766245586 | etot = -33.5644505647262 +642000 ekin = 24.7698696452211 | erot = 23.3958020412245 | epot = -81.7301222481214 | etot = -33.5644505616758 +643000 ekin = 24.8669267986387 | erot = 22.8392829406438 | epot = -81.270660298016 | etot = -33.5644505587335 +644000 ekin = 24.8431155056926 | erot = 22.2830723080152 | epot = -80.6906383699449 | etot = -33.5644505562371 +645000 ekin = 24.7193046979039 | erot = 21.7428697624476 | epot = -80.0266250145381 | etot = -33.5644505541866 +646000 ekin = 24.5180931827109 | erot = 21.2270132547761 | epot = -79.3095569899392 | etot = -33.5644505524521 +647000 ekin = 24.2628521130092 | erot = 20.7388201342314 | epot = -78.5661227982078 | etot = -33.5644505509672 +648000 ekin = 23.9761808135735 | erot = 20.2787945271196 | epot = -77.8194258904783 | etot = -33.5644505497851 +649000 ekin = 23.67787365498 | erot = 19.8458221792402 | epot = -77.0881463832164 | etot = -33.5644505489962 +650000 ekin = 23.3831896135476 | erot = 19.4375683304372 | epot = -76.3852084925965 | etot = -33.5644505486117 +651000 ekin = 23.1045251387838 | erot = 19.0455994386645 | epot = -75.714575126721 | etot = -33.5644505492727 +652000 ekin = 22.852554089729 | erot = 18.660058243978 | epot = -75.0770628826327 | etot = -33.5644505489257 +653000 ekin = 22.6343633028422 | erot = 18.2797742486811 | epot = -74.4785880997844 | etot = -33.5644505482611 +654000 ekin = 22.457706160496 | erot = 17.9066943677479 | epot = -73.9288510753647 | etot = -33.5644505471209 +655000 ekin = 22.3323244895908 | erot = 17.5466477598824 | epot = -73.4434227950449 | etot = -33.5644505455717 +656000 ekin = 22.2694639392795 | erot = 17.2090068009683 | epot = -73.0429212841433 | etot = -33.5644505438955 +657000 ekin = 22.2796962944035 | erot = 16.9050137475 | epot = -72.7491605844585 | etot = -33.564450542555 +658000 ekin = 22.3696390695847 | erot = 16.644764495761 | epot = -72.578854107433 | etot = -33.5644505420873 +659000 ekin = 22.538589477759 | erot = 16.4332539543396 | epot = -72.5362939750541 | etot = -33.5644505429556 +660000 ekin = 22.7761662587416 | erot = 16.2664693862647 | epot = -72.6070861903694 | etot = -33.5644505453631 +661000 ekin = 23.06230224551 | erot = 16.1290340508052 | epot = -72.7557868430349 | etot = -33.5644505467196 +662000 ekin = 23.3837240385233 | erot = 15.9907831586697 | epot = -72.9389579078995 | etot = -33.5644507107065 +663000 ekin = 23.0541480011267 | erot = 16.1177804885964 | epot = -72.7363790496029 | etot = -33.5644505598799 +664000 ekin = 22.9781515363897 | erot = 16.5698259347579 | epot = -73.1124281192206 | etot = -33.5644506480731 +665000 ekin = 23.374978691534 | erot = 16.4117827405633 | epot = -73.3512120004714 | etot = -33.5644505683742 +666000 ekin = 23.7239501856893 | erot = 16.0357448198421 | epot = -73.3241455722274 | etot = -33.5644505666959 +667000 ekin = 24.0215049450261 | erot = 15.6311856369932 | epot = -73.2171411449521 | etot = -33.5644505629329 +668000 ekin = 24.2720292277934 | erot = 15.2431977237525 | epot = -73.0796775108255 | etot = -33.5644505592796 +669000 ekin = 24.4823401844299 | erot = 14.9164487057863 | epot = -72.9632394465769 | etot = -33.5644505563607 +670000 ekin = 24.6591929169718 | erot = 14.6865199574777 | epot = -72.9101634287588 | etot = -33.5644505543093 +671000 ekin = 24.7891522546301 | erot = 14.5781166473157 | epot = -72.9317194579636 | etot = -33.5644505560177 +672000 ekin = 24.8512867496603 | erot = 14.6015183439962 | epot = -73.0172556489739 | etot = -33.5644505553173 +673000 ekin = 24.8569569355798 | erot = 14.7562217137542 | epot = -73.1776292039339 | etot = -33.5644505545999 +674000 ekin = 24.8222537580567 | erot = 15.0373554087232 | epot = -73.4240597206098 | etot = -33.5644505538298 +675000 ekin = 24.7663204260849 | erot = 15.437295119434 | epot = -73.7680660987755 | etot = -33.5644505532566 +676000 ekin = 24.707973141147 | erot = 15.9453732713287 | epot = -74.2177969658379 | etot = -33.5644505533623 +677000 ekin = 24.660603838739 | erot = 16.5455776357113 | epot = -74.7706320292609 | etot = -33.5644505548106 +678000 ekin = 24.6267378747401 | erot = 17.2129758015017 | epot = -75.4041642342705 | etot = -33.5644505580287 +679000 ekin = 24.5940505550725 | erot = 17.9117017662871 | epot = -76.07020288433 | etot = -33.5644505629703 +680000 ekin = 24.5356055096688 | erot = 18.5957689108381 | epot = -76.6958249893355 | etot = -33.5644505688286 +681000 ekin = 24.4156570895309 | erot = 19.2149559854727 | epot = -77.1950636491504 | etot = -33.5644505741468 +682000 ekin = 24.1989519849675 | erot = 19.7242966838354 | epot = -77.4876992464688 | etot = -33.564450577666 +683000 ekin = 23.8604728477913 | erot = 20.0938581667108 | epot = -77.5187815925336 | etot = -33.5644505780315 +684000 ekin = 23.3975557786275 | erot = 20.3180971806807 | epot = -77.2801035347717 | etot = -33.5644505754635 +685000 ekin = 22.8290459836148 | erot = 20.4129669387004 | epot = -76.80646349322 | etot = -33.5644505709048 +686000 ekin = 22.1833688822011 | erot = 20.3969948279682 | epot = -76.1448143063362 | etot = -33.5644505961669 +687000 ekin = 21.4529188815913 | erot = 20.156733845752 | epot = -75.1741032924797 | etot = -33.5644505651364 +688000 ekin = 20.8420414151281 | erot = 19.8330340922101 | epot = -74.2395260487824 | etot = -33.5644505414442 +689000 ekin = 20.4850454817099 | erot = 19.6177759053663 | epot = -73.6672719440564 | etot = -33.5644505569803 +690000 ekin = 20.2236705266713 | erot = 19.4736760202794 | epot = -73.2617971242667 | etot = -33.564450577316 +691000 ekin = 19.9277329712649 | erot = 19.3525548964651 | epot = -72.8447384060534 | etot = -33.5644505383235 +692000 ekin = 19.7615779525566 | erot = 19.3271485933787 | epot = -72.6531770837385 | etot = -33.5644505378033 +693000 ekin = 19.7317397129722 | erot = 19.4147876345959 | epot = -72.7109778863946 | etot = -33.5644505388264 +694000 ekin = 19.8186070325243 | erot = 19.6208277624943 | epot = -73.0038853362896 | etot = -33.564450541271 +695000 ekin = 19.9894250231729 | erot = 19.9418771486032 | epot = -73.4957527165321 | etot = -33.564450544756 +696000 ekin = 20.2029739946799 | erot = 20.3669312876596 | epot = -74.1343558309875 | etot = -33.564450548648 +697000 ekin = 20.4154400731731 | erot = 20.8809193025054 | epot = -74.8608099281222 | etot = -33.5644505524438 +698000 ekin = 20.586206730696 | erot = 21.4669039267717 | epot = -75.6175612131891 | etot = -33.5644505557214 +699000 ekin = 20.6825995319384 | erot = 22.1076466775274 | epot = -76.3546967677076 | etot = -33.5644505582417 +700000 ekin = 20.6830084845855 | erot = 22.7863311628684 | epot = -77.0337902073835 | etot = -33.5644505599297 +701000 ekin = 20.5781931485901 | erot = 23.4865818275485 | epot = -77.6292255369506 | etot = -33.564450560812 +702000 ekin = 20.371075430213 | erot = 24.1923776502136 | epot = -78.1279036413659 | etot = -33.5644505609394 +703000 ekin = 20.0753347573217 | erot = 24.8884672573789 | epot = -78.5282525750727 | etot = -33.5644505603721 +704000 ekin = 19.7130379606064 | erot = 25.5614200071491 | epot = -78.8389085269638 | etot = -33.5644505592083 +705000 ekin = 19.3114467594506 | erot = 26.2008176331446 | epot = -79.0767149502457 | etot = -33.5644505576504 +706000 ekin = 18.8991937909467 | erot = 26.7996687741907 | epot = -79.2633131211814 | etot = -33.564450556044 +707000 ekin = 18.5022273003166 | erot = 27.3532672615511 | epot = -79.4199451167072 | etot = -33.5644505548395 +708000 ekin = 18.1401729285463 | erot = 27.8564307011234 | epot = -79.5610541841487 | etot = -33.5644505544791 +709000 ekin = 17.8234464183816 | erot = 28.2999901850205 | epot = -79.6878871586751 | etot = -33.564450555273 +710000 ekin = 17.5523632004475 | erot = 28.6678464680811 | epot = -79.7846602257444 | etot = -33.5644505572158 +711000 ekin = 17.3194109792864 | erot = 28.9359249914519 | epot = -79.8197865307446 | etot = -33.5644505600063 +712000 ekin = 17.111217474036 | erot = 29.0741670969728 | epot = -79.7498351340657 | etot = -33.5644505630569 +713000 ekin = 16.9121266187594 | erot = 29.0513180276171 | epot = -79.5278952119951 | etot = -33.5644505656186 +714000 ekin = 16.7079630651497 | erot = 28.8416092702073 | epot = -79.1140229023543 | etot = -33.5644505669974 +715000 ekin = 16.4890214395501 | erot = 28.4313561614791 | epot = -78.4848281678324 | etot = -33.5644505668032 +716000 ekin = 16.2513970064722 | erot = 27.8230898676209 | epot = -77.6389374391847 | etot = -33.5644505650916 +717000 ekin = 15.9963403713229 | erot = 27.0356716306523 | epot = -76.596462564269 | etot = -33.5644505622939 +718000 ekin = 15.736130323464 | erot = 26.1105494903108 | epot = -75.4111303700896 | etot = -33.5644505563148 +719000 ekin = 15.4991442318496 | erot = 25.1078869419086 | epot = -74.1714817285169 | etot = -33.5644505547587 +720000 ekin = 15.2869109972121 | erot = 24.0511182750597 | epot = -72.9024798253532 | etot = -33.5644505530814 +721000 ekin = 15.0983958358413 | erot = 22.9636187898412 | epot = -71.626465177062 | etot = -33.5644505513795 +722000 ekin = 14.9325120649955 | erot = 21.8688846290998 | epot = -70.3658472463797 | etot = -33.5644505522845 +723000 ekin = 14.7807572554272 | erot = 20.7831774063264 | epot = -69.1283852119052 | etot = -33.5644505501515 +724000 ekin = 14.6422909693862 | erot = 19.7295658945069 | epot = -67.9363074121321 | etot = -33.5644505482389 +725000 ekin = 14.5216204989736 | erot = 18.7315290196227 | epot = -66.8176000651018 | etot = -33.5644505465054 +726000 ekin = 14.4243651447115 | erot = 17.809249661836 | epot = -65.7980653514567 | etot = -33.5644505449092 +727000 ekin = 14.3569475468078 | erot = 16.9804196358499 | epot = -64.9018177260886 | etot = -33.5644505434309 +728000 ekin = 14.2536930560822 | erot = 16.2469828256636 | epot = -64.0651265321117 | etot = -33.5644506503659 +729000 ekin = 13.8457257245456 | erot = 15.9222518563763 | epot = -63.3324280816472 | etot = -33.5644505007253 +730000 ekin = 14.0260810346084 | erot = 15.9641149760264 | epot = -63.5546467080333 | etot = -33.5644506973986 +731000 ekin = 14.2598526192304 | erot = 15.8407237762752 | epot = -63.6650270930514 | etot = -33.5644506975458 +732000 ekin = 14.5606957103586 | erot = 15.8547631013359 | epot = -63.9799095104338 | etot = -33.5644506987393 +733000 ekin = 14.9193813445856 | erot = 16.0002143189837 | epot = -64.4840463647582 | etot = -33.5644507011889 +734000 ekin = 15.3191392245689 | erot = 16.2611439993741 | epot = -65.1447339288827 | etot = -33.5644507049397 +735000 ekin = 15.7356019022088 | erot = 16.6113471095831 | epot = -65.911399721546 | etot = -33.5644507097541 +736000 ekin = 16.1415246409903 | erot = 17.0234641329184 | epot = -66.7294394826049 | etot = -33.5644507086962 +737000 ekin = 16.518605610539 | erot = 17.489586803014 | epot = -67.5726431258992 | etot = -33.5644507123462 +738000 ekin = 16.8458492119022 | erot = 17.9860152352149 | epot = -68.396315162061 | etot = -33.5644507149439 +739000 ekin = 17.110149866212 | erot = 18.4929848438385 | epot = -69.1675854260346 | etot = -33.5644507159841 +740000 ekin = 17.3014321683493 | erot = 18.9830167808933 | epot = -69.8488996814749 | etot = -33.5644507322323 +741000 ekin = 17.3865900134394 | erot = 19.3806296464369 | epot = -70.3316703915551 | etot = -33.5644507316788 +742000 ekin = 17.3696644724057 | erot = 19.6766235522529 | epot = -70.6107387544097 | etot = -33.564450729751 +743000 ekin = 17.2668900438488 | erot = 19.8790967510142 | epot = -70.7104375221209 | etot = -33.564450727258 +744000 ekin = 17.0976280300632 | erot = 20.0010316334553 | epot = -70.6631103882319 | etot = -33.5644507247133 +745000 ekin = 16.8806625311108 | erot = 20.0570550573562 | epot = -70.5021683107691 | etot = -33.5644507223021 +746000 ekin = 16.6327129020178 | erot = 20.0624105084052 | epot = -70.2595741304376 | etot = -33.5644507200146 +747000 ekin = 16.3685004966554 | erot = 20.0330168533934 | epot = -69.9659680678506 | etot = -33.5644507178018 +748000 ekin = 16.1014104014477 | erot = 19.9854814624586 | epot = -69.6513425795718 | etot = -33.5644507156654 +749000 ekin = 15.844098014715 | erot = 19.9365592282997 | epot = -69.3451079566726 | etot = -33.5644507136579 +750000 ekin = 15.6090531926207 | erot = 19.9038963443694 | epot = -69.0774002481408 | etot = -33.5644507111507 +751000 ekin = 15.4083916161874 | erot = 19.9047162304915 | epot = -68.8775585564482 | etot = -33.5644507097693 +752000 ekin = 15.2531866593796 | erot = 19.9485427659139 | epot = -68.7661801340112 | etot = -33.5644507087177 +753000 ekin = 15.1543901567613 | erot = 20.0407526950507 | epot = -68.7595935598495 | etot = -33.5644507080375 +754000 ekin = 15.1228286573332 | erot = 20.1821712297509 | epot = -68.8694505948499 | etot = -33.5644507077658 +755000 ekin = 15.1688994243523 | erot = 20.3687544713836 | epot = -69.1021046037276 | etot = -33.5644507079917 +756000 ekin = 15.301499551776 | erot = 20.5913112854955 | epot = -69.4572615461957 | etot = -33.5644507089241 +757000 ekin = 15.5255754913897 | erot = 20.834949244045 | epot = -69.9249754463701 | etot = -33.5644507109354 +758000 ekin = 15.8381446961138 | erot = 21.0780442684797 | epot = -70.4806396790109 | etot = -33.5644507144174 +759000 ekin = 16.2241238953416 | erot = 21.2913511033439 | epot = -71.0799257180851 | etot = -33.5644507193996 +760000 ekin = 16.6551901645912 | erot = 21.4392176773412 | epot = -71.6588585670209 | etot = -33.5644507250884 +761000 ekin = 17.0950183931786 | erot = 21.4853061088372 | epot = -72.1447752318667 | etot = -33.5644507298509 +762000 ekin = 17.5106763998012 | erot = 21.4029539232004 | epot = -72.4780810549596 | etot = -33.564450731958 +763000 ekin = 17.8846255672732 | erot = 21.1859145459706 | epot = -72.6349908439064 | etot = -33.5644507306625 +764000 ekin = 18.2201199376956 | erot = 20.8529192934954 | epot = -72.6374899578081 | etot = -33.5644507266171 +765000 ekin = 18.5372583937382 | erot = 20.4430950169541 | epot = -72.5448041320924 | etot = -33.5644507214001 +766000 ekin = 18.8630996339146 | erot = 20.0050052439806 | epot = -72.4325555942986 | etot = -33.5644507164034 +767000 ekin = 19.2212066800029 | erot = 19.5864803390503 | epot = -72.3721377317783 | etot = -33.5644507127251 +768000 ekin = 19.624511669093 | erot = 19.2265552411511 | epot = -72.4155176211004 | etot = -33.5644507108563 +769000 ekin = 20.0721792333795 | erot = 18.9509745480761 | epot = -72.5876044923609 | etot = -33.5644507109054 +770000 ekin = 20.5498086023516 | erot = 18.7702787047077 | epot = -72.8845380197874 | etot = -33.5644507127281 +771000 ekin = 21.0321028878714 | erot = 18.6794354396568 | epot = -73.2759890434179 | etot = -33.5644507158897 +772000 ekin = 21.4851799442024 | erot = 18.6615620368978 | epot = -73.7111927013751 | etot = -33.564450720275 +773000 ekin = 21.8752230488093 | erot = 18.6848228554718 | epot = -74.1244966289812 | etot = -33.5644507247 +774000 ekin = 22.1763496480937 | erot = 18.7081814115977 | epot = -74.4489817879453 | etot = -33.5644507282539 +775000 ekin = 22.374571784792 | erot = 18.6931201256992 | epot = -74.6321426404729 | etot = -33.5644507299816 +776000 ekin = 22.4709552283027 | erot = 18.6135457380045 | epot = -74.6489516957821 | etot = -33.564450729475 +777000 ekin = 22.4798367644303 | erot = 18.4639882142466 | epot = -74.5082757050196 | etot = -33.5644507263427 +778000 ekin = 22.4355420397867 | erot = 18.2585534576689 | epot = -74.2585462185365 | etot = -33.5644507210809 +779000 ekin = 22.384352941304 | erot = 18.0309205348412 | epot = -73.9797241910754 | etot = -33.5644507149302 +780000 ekin = 22.3744386500498 | erot = 17.8258066858555 | epot = -73.7646960454756 | etot = -33.5644507095703 +781000 ekin = 22.1317599687537 | erot = 17.6891439264797 | epot = -73.385354726192 | etot = -33.5644508309586 +782000 ekin = 21.1592753698204 | erot = 17.9407979475159 | epot = -72.6645240371034 | etot = -33.5644507197671 +783000 ekin = 20.4598020696467 | erot = 19.0285770890208 | epot = -73.0528298813537 | etot = -33.5644507226862 +784000 ekin = 20.520561149809 | erot = 20.4251817114889 | epot = -74.510193700403 | etot = -33.5644508391051 +785000 ekin = 20.9642653603784 | erot = 20.9633174839005 | epot = -75.4920336718239 | etot = -33.564450827545 +786000 ekin = 21.4400765994876 | erot = 21.0615830961954 | epot = -76.0661105274379 | etot = -33.5644508317549 +787000 ekin = 21.883066887488 | erot = 21.057450682238 | epot = -76.5049684031488 | etot = -33.5644508334227 +788000 ekin = 22.267324375569 | erot = 20.946432607028 | epot = -76.7782078151899 | etot = -33.5644508325928 +789000 ekin = 22.5826671479872 | erot = 20.7432248288687 | epot = -76.8903428068424 | etot = -33.5644508299865 +790000 ekin = 22.8323066878114 | erot = 20.4741989858865 | epot = -76.8709565003754 | etot = -33.5644508266776 +791000 ekin = 23.0272356230926 | erot = 20.1684030022638 | epot = -76.7600894489801 | etot = -33.5644508236236 +792000 ekin = 23.1800436946629 | erot = 19.8507212207542 | epot = -76.5952157367535 | etot = -33.5644508213364 +793000 ekin = 23.300603133177 | erot = 19.5391467370145 | epot = -76.4042006900797 | etot = -33.5644508198882 +794000 ekin = 23.3943971219697 | erot = 19.2453890945191 | epot = -76.2042370356008 | etot = -33.564450819112 +795000 ekin = 23.4629811569471 | erot = 18.9772359529009 | epot = -76.0046679285239 | etot = -33.564450818676 +796000 ekin = 23.5050545268219 | erot = 18.7401074069536 | epot = -75.8096127523991 | etot = -33.5644508186236 +797000 ekin = 23.5179235638906 | erot = 18.5376020867796 | epot = -75.6199764693832 | etot = -33.564450818713 +798000 ekin = 23.499309548325 | erot = 18.3721088685451 | epot = -75.4358692357089 | etot = -33.5644508188388 +799000 ekin = 23.448939556091 | erot = 18.2446734452746 | epot = -75.2580638202457 | etot = -33.5644508188801 +800000 ekin = 23.3700597274441 | erot = 18.1549836136211 | epot = -75.0894941597633 | etot = -33.5644508186981 +801000 ekin = 23.2706429278156 | erot = 18.1018392108953 | epot = -74.9369329568679 | etot = -33.564450818157 +802000 ekin = 23.1638659210079 | erot = 18.0841621459371 | epot = -74.8124788841352 | etot = -33.5644508171902 +803000 ekin = 23.0673439612512 | erot = 18.1021655968283 | epot = -74.7339603739616 | etot = -33.564450815882 +804000 ekin = 23.0007989366371 | erot = 18.1579717461939 | epot = -74.7232214973418 | etot = -33.5644508145108 +805000 ekin = 22.9823371343768 | erot = 18.2549251687085 | epot = -74.8017131166306 | etot = -33.5644508135453 +806000 ekin = 23.0241641600763 | erot = 18.3954330803544 | epot = -74.984048053792 | etot = -33.5644508133613 +807000 ekin = 23.128964625391 | erot = 18.5785443285981 | epot = -75.2719597683222 | etot = -33.5644508143331 +808000 ekin = 23.2881607694889 | erot = 18.7969609338812 | epot = -75.649572519887 | etot = -33.5644508165169 +809000 ekin = 23.4826910129567 | erot = 19.0356597598736 | epot = -76.0828015925039 | etot = -33.5644508196735 +810000 ekin = 23.6859311924953 | erot = 19.2727961953261 | epot = -76.5231782111275 | etot = -33.5644508233061 +811000 ekin = 23.8683330202879 | erot = 19.4824424692605 | epot = -76.915226316337 | etot = -33.5644508267886 +812000 ekin = 24.0021280346815 | erot = 19.6390320774525 | epot = -77.2056109410892 | etot = -33.5644508289552 +813000 ekin = 24.0705831557699 | erot = 19.722021914086 | epot = -77.3570559012067 | etot = -33.5644508313508 +814000 ekin = 24.055601152459 | erot = 19.7197957986886 | epot = -77.3398477832757 | etot = -33.5644508321281 +815000 ekin = 23.9426529226646 | erot = 19.6314238617512 | epot = -77.1385276156708 | etot = -33.564450831255 +816000 ekin = 23.7311336934088 | erot = 19.466072034162 | epot = -76.7616565565296 | etot = -33.5644508289587 +817000 ekin = 23.433668535019 | erot = 19.2405112285024 | epot = -76.2386305891648 | etot = -33.5644508256434 +818000 ekin = 23.0739945644854 | erot = 18.9755381767493 | epot = -75.6139835630208 | etot = -33.5644508217861 +819000 ekin = 22.6837324023522 | erot = 18.6923648013821 | epot = -74.940548021756 | etot = -33.5644508180217 +820000 ekin = 22.2835291274414 | erot = 18.4096381970061 | epot = -74.2576181403381 | etot = -33.5644508158905 +821000 ekin = 21.8822278930458 | erot = 18.1412914989096 | epot = -73.5879702064574 | etot = -33.564450814502 +822000 ekin = 21.4884880522555 | erot = 17.8956786284863 | epot = -72.9486174945866 | etot = -33.5644508138448 +823000 ekin = 21.1064787913954 | erot = 17.6755757489858 | epot = -72.3465053541674 | etot = -33.5644508137862 +824000 ekin = 20.7370980684377 | erot = 17.4789023739902 | epot = -71.7804512565368 | etot = -33.5644508141088 +825000 ekin = 20.3797998907961 | erot = 17.3000855971742 | epot = -71.2443363025092 | etot = -33.5644508145388 +826000 ekin = 20.0346218830748 | erot = 17.1319532561702 | epot = -70.7310259540458 | etot = -33.5644508148008 +827000 ekin = 19.7039740634311 | erot = 16.9679189203112 | epot = -70.2363437984045 | etot = -33.5644508146622 +828000 ekin = 19.3938011067031 | erot = 16.8040573698201 | epot = -69.7623092905205 | etot = -33.5644508139974 +829000 ekin = 19.11384865599 | erot = 16.6405709794189 | epot = -69.3188704482339 | etot = -33.564450812825 +830000 ekin = 18.8769326775077 | erot = 16.4822216024693 | epot = -68.9236050912778 | etot = -33.5644508113007 +831000 ekin = 18.6973117703808 | erot = 16.3375582428127 | epot = -68.5993208228909 | etot = -33.5644508096974 +832000 ekin = 18.5884699003301 | erot = 16.2171194687507 | epot = -68.3700401774137 | etot = -33.564450808333 +833000 ekin = 18.560779595016 | erot = 16.1310793366086 | epot = -68.2563097391195 | etot = -33.5644508074948 +834000 ekin = 18.61956558581 | erot = 16.0869173735029 | epot = -68.2709337666952 | etot = -33.5644508073822 +835000 ekin = 18.7639745649932 | erot = 16.0875916865537 | epot = -68.4160170596156 | etot = -33.5644508080686 +836000 ekin = 18.9868442865092 | erot = 16.1305192433203 | epot = -68.6818143393361 | etot = -33.5644508095065 +837000 ekin = 19.2754657671378 | erot = 16.2074384784975 | epot = -69.0473550571903 | etot = -33.564450811555 +838000 ekin = 19.6129197626542 | erot = 16.305100324473 | epot = -69.4824709011417 | etot = -33.5644508140144 +839000 ekin = 19.9795904905589 | erot = 16.4066730035615 | epot = -69.9507143107794 | etot = -33.564450816659 +840000 ekin = 20.3545159446157 | erot = 16.4936833394318 | epot = -70.4126501033158 | etot = -33.5644508192683 +841000 ekin = 20.7164052638984 | erot = 16.548246931381 | epot = -70.8291030169287 | etot = -33.5644508216493 +842000 ekin = 21.0443277172268 | erot = 16.5552492676569 | epot = -71.1640278085398 | etot = -33.5644508236561 +843000 ekin = 21.3182343499603 | erot = 16.5040987153204 | epot = -71.3867838904675 | etot = -33.5644508251868 +844000 ekin = 21.5195641367703 | erot = 16.3898128596529 | epot = -71.4738278225867 | etot = -33.5644508261635 +845000 ekin = 21.6321888565554 | erot = 16.2134452981662 | epot = -71.410084981231 | etot = -33.5644508265094 +846000 ekin = 21.6437998325842 | erot = 15.9820204390976 | epot = -71.1902710978237 | etot = -33.5644508261419 +847000 ekin = 21.5475782493693 | erot = 15.7081282849394 | epot = -70.8201573593162 | etot = -33.5644508250075 +848000 ekin = 21.3436927775388 | erot = 15.4091281501661 | epot = -70.3172717508461 | etot = -33.5644508231412 +849000 ekin = 21.0400180651421 | erot = 15.1057456316713 | epot = -69.7102145175199 | etot = -33.5644508207064 +850000 ekin = 20.651624144221 | erot = 14.819982121726 | epot = -69.0360570839323 | etot = -33.5644508179853 +851000 ekin = 20.1989966727791 | erot = 14.5725796374539 | epot = -68.3360271255451 | etot = -33.5644508153122 +852000 ekin = 19.705405223643 | erot = 14.3805531626584 | epot = -67.650409199298 | etot = -33.5644508129966 +853000 ekin = 19.1940724610505 | erot = 14.25530818557 | epot = -67.0138314578818 | etot = -33.5644508112614 +854000 ekin = 18.6857524015881 | erot = 14.2015962971835 | epot = -66.4517995089979 | etot = -33.5644508102263 +855000 ekin = 18.1970763744836 | erot = 14.2172634276327 | epot = -65.9787906120352 | etot = -33.5644508099189 +856000 ekin = 17.7397499707612 | erot = 14.2936050918535 | epot = -65.5978058729028 | etot = -33.5644508102882 +857000 ekin = 17.3205057782524 | erot = 14.4162007388387 | epot = -65.3011573283104 | etot = -33.5644508112193 +858000 ekin = 16.9416544278078 | erot = 14.5662556875881 | epot = -65.0723609279221 | etot = -33.5644508125262 +859000 ekin = 16.6020780488435 | erot = 14.7225727576944 | epot = -64.8891016204952 | etot = -33.5644508139574 +860000 ekin = 16.2985125162571 | erot = 14.8641879517113 | epot = -64.7271512831937 | etot = -33.5644508152253 +861000 ekin = 16.0269335765221 | erot = 14.9734306263673 | epot = -64.5648150189461 | etot = -33.5644508160567 +862000 ekin = 15.7838145493149 | erot = 15.0388248736918 | epot = -64.3870902392667 | etot = -33.56445081626 +863000 ekin = 15.5670277401482 | erot = 15.0570872004078 | epot = -64.1885657563379 | etot = -33.5644508157819 +864000 ekin = 15.3762443264478 | erot = 15.033644902431 | epot = -63.9743400435875 | etot = -33.5644508147087 +865000 ekin = 15.2131876544491 | erot = 14.9816007278775 | epot = -63.7592391954458 | etot = -33.5644508131193 +866000 ekin = 15.0809818287742 | erot = 14.9194630000228 | epot = -63.5648956402705 | etot = -33.5644508114735 +867000 ekin = 14.9827726501217 | erot = 14.8683323276467 | epot = -63.4155557876376 | etot = -33.5644508098692 +868000 ekin = 14.92180112433 | erot = 14.8493296988562 | epot = -63.3355816316708 | etot = -33.5644508084847 +869000 ekin = 14.9010185116834 | erot = 14.8813223016375 | epot = -63.3467916207947 | etot = -33.5644508074738 +870000 ekin = 14.9227801761236 | erot = 14.9789108660607 | epot = -63.4661418491954 | etot = -33.5644508070111 +871000 ekin = 14.9884139356745 | erot = 15.1503817842349 | epot = -63.7032465271887 | etot = -33.5644508072793 +872000 ekin = 15.0976914319707 | erot = 15.3955923654522 | epot = -64.0577346058697 | etot = -33.5644508084468 +873000 ekin = 15.2480781387988 | erot = 15.7042636439283 | epot = -64.5167925933356 | etot = -33.5644508106085 +874000 ekin = 15.4340038873847 | erot = 16.0553561021191 | epot = -65.053810803158 | etot = -33.5644508136542 +875000 ekin = 15.6465534573556 | erot = 16.4187317070787 | epot = -65.6297359816455 | etot = -33.5644508172112 +876000 ekin = 15.8739222018982 | erot = 16.7595446909201 | epot = -66.1979177135255 | etot = -33.5644508207072 +877000 ekin = 16.1027155795467 | erot = 17.044494341634 | epot = -66.7116607447368 | etot = -33.5644508235561 +878000 ekin = 16.3197910454644 | erot = 17.2478151625915 | epot = -67.1320570334198 | etot = -33.5644508253639 +879000 ekin = 16.5138521394505 | erot = 17.3548092079704 | epot = -67.4331121735215 | etot = -33.5644508261006 +880000 ekin = 16.6772706623824 | erot = 17.3624918569347 | epot = -67.6042133449038 | etot = -33.5644508255867 +881000 ekin = 16.8080553798836 | erot = 17.278452226898 | epot = -67.6509584308199 | etot = -33.5644508240383 +882000 ekin = 16.9100399112771 | erot = 17.119022231693 | epot = -67.5935129646031 | etot = -33.564450821633 +883000 ekin = 16.9925721974834 | erot = 16.9073416506224 | epot = -67.4643646668128 | etot = -33.564450818707 +884000 ekin = 17.0687034065889 | erot = 16.6704808211346 | epot = -67.3036350435126 | etot = -33.5644508157892 +885000 ekin = 17.1519974191521 | erot = 16.4352378677741 | epot = -67.1516861003877 | etot = -33.5644508134615 +886000 ekin = 17.2529390367253 | erot = 16.2234313385346 | epot = -67.040821187416 | etot = -33.564450812156 +887000 ekin = 17.3762921605589 | erot = 16.0482363267111 | epot = -66.9889792992713 | etot = -33.5644508120014 +888000 ekin = 17.5203620939499 | erot = 15.912713009727 | epot = -66.9975259165121 | etot = -33.5644508128352 +889000 ekin = 17.6781644417429 | erot = 15.8105908033725 | epot = -67.0532060594389 | etot = -33.5644508143236 +890000 ekin = 17.8397117311843 | erot = 15.728545074795 | epot = -67.1327076214795 | etot = -33.5644508155002 +891000 ekin = 17.9946822356163 | erot = 15.6526652128514 | epot = -67.2117982661653 | etot = -33.5644508176976 +892000 ekin = 18.1331274108613 | erot = 15.5631846536331 | epot = -67.2607628839469 | etot = -33.5644508194524 +893000 ekin = 18.2472194923555 | erot = 15.4391901233243 | epot = -67.2508604363308 | etot = -33.5644508206509 +894000 ekin = 18.3321686592099 | erot = 15.2648175287635 | epot = -67.1614370091493 | etot = -33.5644508211759 +895000 ekin = 18.3862908731384 | erot = 15.0310128799806 | epot = -66.9817545740828 | etot = -33.5644508209639 +896000 ekin = 18.4109116125628 | erot = 14.7366844064177 | epot = -66.7120468390301 | etot = -33.5644508200496 +897000 ekin = 18.4100489982307 | erot = 14.38859264232 | epot = -66.3630924591407 | etot = -33.56445081859 +898000 ekin = 18.3898281603967 | erot = 13.9998000546359 | epot = -65.954079031856 | etot = -33.5644508168234 +899000 ekin = 18.3577139224559 | erot = 13.5871378078456 | epot = -65.5093025452924 | etot = -33.5644508149909 +900000 ekin = 18.3217786244971 | erot = 13.1685630401998 | epot = -65.0547924779573 | etot = -33.5644508132604 +901000 ekin = 18.2902589888584 | erot = 12.7612484281998 | epot = -64.6159582287385 | etot = -33.5644508116803 +902000 ekin = 18.2715810670069 | erot = 12.3808553817479 | epot = -64.2168872589334 | etot = -33.5644508101785 +903000 ekin = 18.2748902554657 | erot = 12.0419799131758 | epot = -63.8813209772404 | etot = -33.5644508085989 +904000 ekin = 18.310946079998 | erot = 11.759427353884 | epot = -63.6348242406376 | etot = -33.5644508067556 +905000 ekin = 18.3930925503139 | erot = 11.5498594883528 | epot = -63.5074028431725 | etot = -33.5644508045058 +906000 ekin = 18.5347341843358 | erot = 11.429567327747 | epot = -63.5287523170652 | etot = -33.5644508049824 +907000 ekin = 18.7414362451913 | erot = 11.4045037508022 | epot = -63.7103908004036 | etot = -33.5644508044102 +908000 ekin = 19.0194889718029 | erot = 11.4807236813719 | epot = -64.064663457795 | etot = -33.5644508046201 +909000 ekin = 19.3700614262796 | erot = 11.658960594413 | epot = -64.5934728263738 | etot = -33.5644508056812 +910000 ekin = 19.7882105287017 | erot = 11.9333322709223 | epot = -65.2859936069509 | etot = -33.5644508073268 +911000 ekin = 20.2647618472542 | erot = 12.2921701432016 | epot = -66.1213827995986 | etot = -33.5644508091428 +912000 ekin = 20.7894338989449 | erot = 12.7195983435702 | epot = -67.0734830529977 | etot = -33.5644508104826 +913000 ekin = 21.354185735415 | erot = 13.1939380972622 | epot = -68.1125746463993 | etot = -33.564450813722 +914000 ekin = 21.9410171539269 | erot = 13.6876167580563 | epot = -69.1930847298951 | etot = -33.564450817912 +915000 ekin = 22.5188846328755 | erot = 14.1693256791945 | epot = -70.2526611349299 | etot = -33.5644508228598 +916000 ekin = 23.0495496145354 | erot = 14.6035757237462 | epot = -71.2175761670584 | etot = -33.5644508287768 +917000 ekin = 23.4897289759918 | erot = 14.9539952313724 | epot = -72.008175040674 | etot = -33.5644508333098 +918000 ekin = 23.7939185234148 | erot = 15.197647321232 | epot = -72.5560167286604 | etot = -33.5644508840135 +919000 ekin = 23.6168045074412 | erot = 15.3655091430202 | epot = -72.5467644924926 | etot = -33.5644508420312 +920000 ekin = 23.165531585878 | erot = 15.5814764955082 | epot = -72.311458892293 | etot = -33.5644508109067 +921000 ekin = 22.8561009730671 | erot = 15.8041631721062 | epot = -72.2247150051872 | etot = -33.5644508600138 +922000 ekin = 22.440617199678 | erot = 15.7102388661218 | epot = -71.7153069039719 | etot = -33.5644508381722 +923000 ekin = 21.8145072438246 | erot = 15.4204628466349 | epot = -70.7994209206915 | etot = -33.564450830232 +924000 ekin = 21.089710612231 | erot = 15.1252102241701 | epot = -69.7793716556892 | etot = -33.5644508192881 +925000 ekin = 20.3778961082158 | erot = 14.899059611937 | epot = -68.8414065283879 | etot = -33.5644508082351 +926000 ekin = 19.7497733146689 | erot = 14.7841436062358 | epot = -68.0983677263129 | etot = -33.5644508054082 +927000 ekin = 19.2202389452663 | erot = 14.8057849810623 | epot = -67.590474728778 | etot = -33.5644508024493 +928000 ekin = 18.8098178358059 | erot = 14.9862994051908 | epot = -67.3605680408844 | etot = -33.5644507998878 +929000 ekin = 18.5263530322086 | erot = 15.3189513314309 | epot = -67.4097551810462 | etot = -33.5644508174067 +930000 ekin = 18.303158247999 | erot = 15.7144845731335 | epot = -67.5820936492334 | etot = -33.564450828101 +931000 ekin = 18.0528353467031 | erot = 16.092098150507 | epot = -67.7093843340348 | etot = -33.5644508368247 +932000 ekin = 17.7015072493782 | erot = 16.3874716011874 | epot = -67.6534296917457 | etot = -33.5644508411801 +933000 ekin = 17.2115757804696 | erot = 16.5716045694095 | epot = -67.3476311886972 | etot = -33.5644508388181 +934000 ekin = 16.5514003203334 | erot = 16.6395832223659 | epot = -66.755434444527 | etot = -33.5644509018278 +935000 ekin = 15.4338978862408 | erot = 16.4795973505328 | epot = -65.4779460700676 | etot = -33.564450833294 +936000 ekin = 14.2992444275143 | erot = 16.4524645705128 | epot = -64.3161597798994 | etot = -33.5644507818723 +937000 ekin = 13.59487740504 | erot = 16.8307081996587 | epot = -63.9900364163686 | etot = -33.5644508116699 +938000 ekin = 13.1600926964079 | erot = 17.3617572930203 | epot = -64.0863008623788 | etot = -33.5644508729506 +939000 ekin = 12.6302856058614 | erot = 17.6616475284688 | epot = -63.8563839239186 | etot = -33.5644507895884 +940000 ekin = 12.1844103645063 | erot = 17.9750890236239 | epot = -63.7239501782487 | etot = -33.5644507901185 +941000 ekin = 11.8736812756091 | erot = 18.3544207679051 | epot = -63.7925528359821 | etot = -33.5644507924678 +942000 ekin = 11.6856910076193 | erot = 18.7737996767542 | epot = -64.0239414802086 | etot = -33.5644507958351 +943000 ekin = 11.5993719915505 | erot = 19.1997647093009 | epot = -64.3635875002877 | etot = -33.5644507994363 +944000 ekin = 11.591116393097 | erot = 19.5969000254167 | epot = -64.7524672211801 | etot = -33.5644508026663 +945000 ekin = 11.6394594916683 | erot = 19.9326030632592 | epot = -65.1365133600576 | etot = -33.56445080513 +946000 ekin = 11.7278293647869 | erot = 20.1807231613466 | epot = -65.4730033327469 | etot = -33.5644508066135 +947000 ekin = 11.8456010910349 | erot = 20.3241537585671 | epot = -65.7342056566312 | etot = -33.5644508070293 +948000 ekin = 11.9879925905891 | erot = 20.3564922444528 | epot = -65.9089356414658 | etot = -33.564450806424 +949000 ekin = 12.1551997706618 | erot = 20.2822908926568 | epot = -66.0019414683021 | etot = -33.5644508049834 +950000 ekin = 12.3510408582428 | erot = 20.1156595852263 | epot = -66.0311512464897 | etot = -33.5644508030205 +951000 ekin = 12.5812930342184 | erot = 19.8773156458908 | epot = -66.0230594810216 | etot = -33.5644508009124 +952000 ekin = 12.8471183992429 | erot = 19.5848425527081 | epot = -65.9964117535253 | etot = -33.5644508015743 +953000 ekin = 13.1479143766235 | erot = 19.2558560123375 | epot = -65.9682211888452 | etot = -33.5644507998843 +954000 ekin = 13.4859607016749 | erot = 18.9116613752366 | epot = -65.9620728756609 | etot = -33.5644507987494 +955000 ekin = 13.8607396886139 | erot = 18.5688220608356 | epot = -65.9940125476709 | etot = -33.5644507982214 +956000 ekin = 14.2684790839254 | erot = 18.2386766853017 | epot = -66.0716065674655 | etot = -33.5644507982384 +957000 ekin = 14.7022261502645 | erot = 17.9280211817306 | epot = -66.1946981306621 | etot = -33.5644507986669 +958000 ekin = 15.1523557015762 | erot = 17.6404101744164 | epot = -66.3572166753395 | etot = -33.5644507993469 +959000 ekin = 15.6074014601803 | erot = 17.3776018534993 | epot = -66.5494541137976 | etot = -33.5644508001179 +960000 ekin = 16.0551055261351 | erot = 17.1408213325793 | epot = -66.7603776595324 | etot = -33.5644508008181 +961000 ekin = 16.483819511843 | erot = 16.9315994951715 | epot = -66.9798698083909 | etot = -33.5644508013764 +962000 ekin = 16.8831178337395 | erot = 16.7524507837121 | epot = -67.2000194191554 | etot = -33.5644508017038 +963000 ekin = 17.2446402411808 | erot = 16.6070592916238 | epot = -67.4161503345794 | etot = -33.5644508017749 +964000 ekin = 17.5626944186329 | erot = 16.5001400673231 | epot = -67.6272852875597 | etot = -33.5644508016037 +965000 ekin = 17.8343164080137 | erot = 16.4370960223934 | epot = -67.8358632316613 | etot = -33.5644508012542 +966000 ekin = 18.058881794858 | erot = 16.4234839407457 | epot = -68.0468165364294 | etot = -33.5644508008257 +967000 ekin = 18.2373393553309 | erot = 16.4643418581003 | epot = -68.2661320138667 | etot = -33.5644508004355 +968000 ekin = 18.3712253334182 | erot = 16.5634469055311 | epot = -68.4991230391516 | etot = -33.5644508002023 +969000 ekin = 18.4616731642916 | erot = 16.7225928674224 | epot = -68.748716831933 | etot = -33.564450800219 +970000 ekin = 18.508642391898 | erot = 16.9409874226402 | epot = -69.014080615083 | etot = -33.5644508005448 +971000 ekin = 18.5105217351456 | erot = 17.2148322274807 | epot = -69.2898047638157 | etot = -33.5644508011893 +972000 ekin = 18.4641879057989 | erot = 17.5371342370508 | epot = -69.5657729449732 | etot = -33.5644508021236 +973000 ekin = 18.3654967925945 | erot = 17.8977436591339 | epot = -69.8276912550097 | etot = -33.5644508032813 +974000 ekin = 18.2101154179932 | erot = 18.2835968472234 | epot = -70.0581630697874 | etot = -33.5644508045708 +975000 ekin = 17.9945660115437 | erot = 18.6791515809232 | epot = -70.2381683983514 | etot = -33.5644508058845 +976000 ekin = 17.7173305275788 | erot = 19.0670257035496 | epot = -70.3488070382366 | etot = -33.5644508071083 +977000 ekin = 17.3798453157079 | erot = 19.4288693588492 | epot = -70.3731654826817 | etot = -33.5644508081246 +978000 ekin = 16.9872046651528 | erot = 19.7465105308244 | epot = -70.2981660048043 | etot = -33.5644508088271 +979000 ekin = 16.5484156632796 | erot = 20.0033999568713 | epot = -70.1162664292717 | etot = -33.5644508091207 +980000 ekin = 16.0760394561679 | erot = 20.1863036337654 | epot = -69.8267938958194 | etot = -33.5644508058861 +981000 ekin = 15.5958799206067 | erot = 20.2892058118436 | epot = -69.4495365390975 | etot = -33.5644508066472 +982000 ekin = 15.0884229209118 | erot = 20.3042917721005 | epot = -68.9571655433623 | etot = -33.56445085035 +983000 ekin = 14.6278058930741 | erot = 20.1974254363095 | epot = -68.3896821374305 | etot = -33.5644508080469 +984000 ekin = 14.4857180537849 | erot = 20.0570072753869 | epot = -68.1071761999148 | etot = -33.5644508707431 +985000 ekin = 14.2080884745897 | erot = 19.919276344842 | epot = -67.6918156218487 | etot = -33.564450802417 +986000 ekin = 13.9758844712272 | erot = 19.8429645358536 | epot = -67.3832998071099 | etot = -33.5644508000291 +987000 ekin = 13.8444879396752 | erot = 19.8435554330973 | epot = -67.2524941798934 | etot = -33.5644508071209 +988000 ekin = 13.7899575635179 | erot = 19.8765535654025 | epot = -67.2309619340325 | etot = -33.5644508051121 +989000 ekin = 13.7826987510727 | erot = 19.9896359806756 | epot = -67.3367855381806 | etot = -33.5644508064323 +990000 ekin = 13.8064597723693 | erot = 20.1866383120656 | epot = -67.5575488929868 | etot = -33.5644508085519 +991000 ekin = 13.844476200064 | erot = 20.4553568023019 | epot = -67.8642838132361 | etot = -33.5644508108702 +992000 ekin = 13.8831356334462 | erot = 20.7777558499506 | epot = -68.2253422960729 | etot = -33.5644508126761 +993000 ekin = 13.9170731635836 | erot = 21.135407615501 | epot = -68.6169315925055 | etot = -33.564450813421 +994000 ekin = 13.9526839660428 | erot = 21.5142214171928 | epot = -69.0313561961371 | etot = -33.5644508129016 +995000 ekin = 14.0087176813023 | erot = 21.9069609070435 | epot = -69.480129399738 | etot = -33.5644508113922 +996000 ekin = 14.1134296875285 | erot = 22.3130050689718 | epot = -69.9908855656615 | etot = -33.5644508091613 +997000 ekin = 14.3000196822843 | erot = 22.7364207784144 | epot = -70.6008912675636 | etot = -33.5644508068649 +998000 ekin = 14.6010980656079 | erot = 23.1830420844189 | epot = -71.3485909550456 | etot = -33.5644508050188 +999000 ekin = 15.0427312776222 | erot = 23.657392608768 | epot = -72.2645746968681 | etot = -33.5644508104779 +1000000 ekin = 15.613660129969 | erot = 24.1382006023969 | epot = -73.3163115458147 | etot = -33.5644508134487 + 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160068 39304000 +Loop time of 17.9925 on 1 procs for 1000000 steps with 16 atoms + +Performance: 81.922 ns/day, 0.293 hours/ns, 55578.741 timesteps/s, 889.260 katom-step/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 | 14.919 | 14.919 | 14.919 | 0.0 | 82.92 +Bond | 0.66748 | 0.66748 | 0.66748 | 0.0 | 3.71 +Neigh | 0.007146 | 0.007146 | 0.007146 | 0.0 | 0.04 +Comm | 0.24907 | 0.24907 | 0.24907 | 0.0 | 1.38 +Output | 0.173 | 0.173 | 0.173 | 0.0 | 0.96 +Modify | 1.6962 | 1.6962 | 1.6962 | 0.0 | 9.43 +Other | | 0.2809 | | | 1.56 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:18 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 new file mode 100644 index 0000000000..7f5a424467 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 @@ -0,0 +1,1121 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + 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 = 0.008 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Reading oxdna potential (fene) file oxrna2.real with DATE: 2024-04-26 +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 +Reading oxdna potential (excv) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (dh) file oxrna2.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, 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 +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 +Per MPI rank memory allocation (min/avg/max) = 7.577 | 7.606 | 7.69 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -69.627742 3.2447172 -50.262701 0.034084814 39304000 +1000 ekin = 16.3558183649387 | erot = 16.6323090455317 | epot = -66.5525771041998 | etot = -33.5644496937295 +2000 ekin = 16.6191649168147 | erot = 16.5684372137643 | epot = -66.7520518221219 | etot = -33.5644496915429 +3000 ekin = 16.9230904408654 | erot = 16.5204480451832 | epot = -67.0079881759691 | etot = -33.5644496899204 +4000 ekin = 17.2772162612591 | erot = 16.49867929322 | epot = -67.3403452437715 | etot = -33.5644496892924 +5000 ekin = 17.6866959075726 | erot = 16.5050138456572 | epot = -67.7561594428204 | etot = -33.5644496895906 +6000 ekin = 18.1531343302964 | erot = 16.5325161302815 | epot = -68.2501001506509 | etot = -33.564449690073 +7000 ekin = 18.680653493314 | erot = 16.5738535187235 | epot = -68.8189567014344 | etot = -33.5644496893969 +8000 ekin = 19.2766528199695 | erot = 16.6261515879628 | epot = -69.4672540969553 | etot = -33.564449689023 +9000 ekin = 19.9461490397319 | erot = 16.6908475985738 | epot = -70.201446326231 | etot = -33.5644496879253 +10000 ekin = 20.6973181248474 | erot = 16.7772960438528 | epot = -71.039063854854 | etot = -33.5644496861538 +11000 ekin = 21.539522624792 | erot = 16.9014209971989 | epot = -72.0053933083053 | etot = -33.5644496863144 +12000 ekin = 22.4717498465051 | erot = 17.0791755563662 | epot = -73.1153750880493 | etot = -33.5644496851781 +13000 ekin = 23.493621609947 | erot = 17.3228520870333 | epot = -74.3809233816828 | etot = -33.5644496847026 +14000 ekin = 24.6044210071246 | erot = 17.6425688028838 | epot = -75.8114394947881 | etot = -33.5644496847798 +15000 ekin = 25.7999389267744 | erot = 18.0453525578634 | epot = -77.4097411694886 | etot = -33.5644496848508 +16000 ekin = 27.0739775537123 | erot = 18.5361142332912 | epot = -79.1745414730767 | etot = -33.5644496860731 +17000 ekin = 28.4119581304118 | erot = 19.1137262760959 | epot = -81.0901340949635 | etot = -33.5644496884557 +18000 ekin = 29.7909545183303 | erot = 19.7704759932755 | epot = -83.1258802031785 | etot = -33.5644496915727 +19000 ekin = 31.1831510307732 | erot = 20.4915974540495 | epot = -85.2391981805601 | etot = -33.5644496957374 +20000 ekin = 32.5560965367943 | erot = 21.2528351748734 | epot = -87.3733814125724 | etot = -33.5644497009047 +21000 ekin = 33.868330987566 | erot = 22.0156446407476 | epot = -89.4484253379455 | etot = -33.5644497096318 +22000 ekin = 35.0747510230858 | erot = 22.7306302808711 | epot = -91.3698310187509 | etot = -33.564449714794 +23000 ekin = 36.1427935644227 | erot = 23.3543658008634 | epot = -93.0616090845426 | etot = -33.5644497192564 +24000 ekin = 37.0484240543211 | erot = 23.8536351256838 | epot = -94.4665089004161 | etot = -33.5644497204113 +25000 ekin = 37.7873483857427 | erot = 24.2156130941775 | epot = -95.5674111990494 | etot = -33.5644497191292 +26000 ekin = 38.3695951222899 | erot = 24.4472028227103 | epot = -96.3812476612834 | etot = -33.5644497162832 +27000 ekin = 38.8142451991145 | erot = 24.5696496438673 | epot = -96.9483445558084 | etot = -33.5644497128266 +28000 ekin = 39.1436511594781 | erot = 24.6108705414904 | epot = -97.3189714104584 | etot = -33.5644497094899 +29000 ekin = 39.3799077053091 | erot = 24.5987493007977 | epot = -97.5431067127119 | etot = -33.5644497066052 +30000 ekin = 39.5437187767927 | erot = 24.5572061990977 | epot = -97.6653746802842 | etot = -33.5644497043938 +31000 ekin = 39.6556538792225 | erot = 24.5025482878245 | epot = -97.7226518696582 | etot = -33.5644497026112 +32000 ekin = 39.7376908979144 | erot = 24.4447365565287 | epot = -97.7468771552201 | etot = -33.5644497007771 +33000 ekin = 39.8178410436037 | erot = 24.3917276701332 | epot = -97.7740184125884 | etot = -33.5644496988515 +34000 ekin = 39.927618714488 | erot = 24.3494773308408 | epot = -97.8415457422131 | etot = -33.5644496968843 +35000 ekin = 40.0972017271435 | erot = 24.3220925820223 | epot = -97.9837440042509 | etot = -33.564449695085 +36000 ekin = 40.3554758289768 | erot = 24.3121132861349 | epot = -98.2320388089531 | etot = -33.5644496938414 +37000 ekin = 40.7253172241835 | erot = 24.319453116459 | epot = -98.6092200342501 | etot = -33.5644496936077 +38000 ekin = 41.2184614577313 | erot = 24.3399425110989 | epot = -99.1228536635565 | etot = -33.5644496947263 +39000 ekin = 41.8315835745705 | erot = 24.3642621379391 | epot = -99.7602954097928 | etot = -33.5644496972833 +40000 ekin = 42.5444333388241 | erot = 24.3777906096182 | epot = -100.486673649662 | etot = -33.5644497012195 +41000 ekin = 43.3221534386097 | erot = 24.3619359806971 | epot = -101.248539124814 | etot = -33.5644497055069 +42000 ekin = 44.1232219530953 | erot = 24.2968159626988 | epot = -101.984487625362 | etot = -33.564449709568 +43000 ekin = 44.904300844132 | erot = 24.1647850477408 | epot = -102.633535604778 | etot = -33.5644497129052 +44000 ekin = 45.6258073685734 | erot = 23.9537754776322 | epot = -103.144032561023 | etot = -33.5644497148173 +45000 ekin = 46.2557013508695 | erot = 23.6596129163771 | epot = -103.479763983876 | etot = -33.5644497166297 +46000 ekin = 46.7711396854538 | erot = 23.2746461161496 | epot = -103.610235519163 | etot = -33.5644497175596 +47000 ekin = 47.1576706465393 | erot = 22.7983985986729 | epot = -103.520518961432 | etot = -33.5644497162194 +48000 ekin = 47.4067411848207 | erot = 22.2418927069086 | epot = -103.213083606725 | etot = -33.5644497149953 +49000 ekin = 47.5134307536654 | erot = 21.6212608371917 | epot = -102.69914130377 | etot = -33.564449712913 +50000 ekin = 47.4750496002015 | erot = 20.9637753825402 | epot = -102.0032746914 | etot = -33.5644497086583 +51000 ekin = 47.2893433305643 | erot = 20.3140174296325 | epot = -101.167810469159 | etot = -33.5644497089619 +52000 ekin = 46.9527474071891 | erot = 19.6808685522296 | epot = -100.198065668178 | etot = -33.5644497087591 +53000 ekin = 46.4669221029446 | erot = 19.0628634962124 | epot = -99.0942353064246 | etot = -33.5644497072675 +54000 ekin = 45.8347987943741 | erot = 18.4752794596828 | epot = -97.8745279599047 | etot = -33.5644497058478 +55000 ekin = 45.0590316628642 | erot = 17.9341671577877 | epot = -96.5576485255772 | etot = -33.5644497049254 +56000 ekin = 44.1409291390466 | erot = 17.4520797326575 | epot = -95.1574585762252 | etot = -33.5644497045211 +57000 ekin = 43.0792908324229 | erot = 17.0373342694525 | epot = -93.6810748066133 | etot = -33.5644497047379 +58000 ekin = 41.8704923540616 | erot = 16.6939394056078 | epot = -92.1288814650828 | etot = -33.5644497054134 +59000 ekin = 40.5509408803243 | erot = 16.4316140927963 | epot = -90.5470046657502 | etot = -33.5644496926296 +60000 ekin = 39.1975830612683 | erot = 16.2583411314117 | epot = -89.0203738856281 | etot = -33.564449692948 +61000 ekin = 35.7114984384268 | erot = 15.7928074869535 | epot = -85.0687559055495 | etot = -33.5644499801692 +62000 ekin = 34.7372517506983 | erot = 15.8094409096042 | epot = -84.1111427027985 | etot = -33.564450042496 +63000 ekin = 35.8178089566995 | erot = 16.1653492511937 | epot = -85.5476088513059 | etot = -33.5644506434127 +64000 ekin = 34.8692363703958 | erot = 16.1670101597179 | epot = -84.6006971860838 | etot = -33.5644506559701 +65000 ekin = 33.846449455545 | erot = 16.1402632189654 | epot = -83.5511633293456 | etot = -33.5644506548352 +66000 ekin = 32.7636419796978 | erot = 16.0751240440806 | epot = -82.4032166770508 | etot = -33.5644506532724 +67000 ekin = 31.6420680628897 | erot = 15.970564295673 | epot = -81.1770830093356 | etot = -33.5644506507729 +68000 ekin = 30.5061166759974 | erot = 15.8342590047108 | epot = -79.904826328435 | etot = -33.5644506477268 +69000 ekin = 29.3793899831146 | erot = 15.6784092891742 | epot = -78.6222499180456 | etot = -33.5644506457568 +70000 ekin = 28.2842777970645 | erot = 15.5192251789786 | epot = -77.3679536187083 | etot = -33.5644506426651 +71000 ekin = 27.2428007223146 | erot = 15.3775924468384 | epot = -76.1848438089721 | etot = -33.5644506398192 +72000 ekin = 26.2738583640503 | erot = 15.2738682128135 | epot = -75.1121772142993 | etot = -33.5644506374354 +73000 ekin = 25.3929266243352 | erot = 15.2252389252993 | epot = -74.1826161852624 | etot = -33.5644506356278 +74000 ekin = 24.6118800235924 | erot = 15.2440811522979 | epot = -73.4204118109397 | etot = -33.5644506350493 +75000 ekin = 23.9285421197386 | erot = 15.2937064902862 | epot = -72.7866996078894 | etot = -33.5644509978646 +76000 ekin = 23.6014258497366 | erot = 14.5530249139085 | epot = -71.7189013877723 | etot = -33.5644506241273 +77000 ekin = 24.0021186681998 | erot = 14.6672556253499 | epot = -72.2338249120015 | etot = -33.5644506184517 +78000 ekin = 23.7667117018473 | erot = 14.8821032755388 | epot = -72.2132655967964 | etot = -33.5644506194103 +79000 ekin = 23.6362408803455 | erot = 15.1573231058556 | epot = -72.3580146069965 | etot = -33.5644506207955 +80000 ekin = 23.6008292998183 | erot = 15.4801164769237 | epot = -72.6453963992505 | etot = -33.5644506225085 +81000 ekin = 23.6479278988512 | erot = 15.8366782045229 | epot = -73.0490567276813 | etot = -33.5644506243072 +82000 ekin = 23.763195852744 | erot = 16.2135577483195 | epot = -73.541204227137 | etot = -33.5644506260735 +83000 ekin = 23.93133805131 | erot = 16.5989137528028 | epot = -74.0947024318273 | etot = -33.5644506277145 +84000 ekin = 24.1405337461498 | erot = 16.9832739889214 | epot = -74.6882583637893 | etot = -33.5644506287181 +85000 ekin = 24.3851366362468 | erot = 17.3594190811792 | epot = -75.3090063475356 | etot = -33.5644506301095 +86000 ekin = 24.6499622429188 | erot = 17.7229731863038 | epot = -75.937386060464 | etot = -33.5644506312414 +87000 ekin = 24.9195866966175 | erot = 18.0734917202536 | epot = -76.5575290489239 | etot = -33.5644506320529 +88000 ekin = 25.1793742014134 | erot = 18.4146339772087 | epot = -77.1584588111687 | etot = -33.5644506325466 +89000 ekin = 25.4156568494637 | erot = 18.753968669385 | epot = -77.7340761514942 | etot = -33.5644506326455 +90000 ekin = 25.6096840035671 | erot = 19.1040901404621 | epot = -78.2782247770918 | etot = -33.5644506330626 +91000 ekin = 25.7348417969792 | erot = 19.4865010462193 | epot = -78.7857934757851 | etot = -33.5644506325866 +92000 ekin = 25.7824117490222 | erot = 19.9168308436387 | epot = -79.2636932257648 | etot = -33.5644506331039 +93000 ekin = 25.7436484203088 | erot = 20.4015276208854 | epot = -79.7096266744372 | etot = -33.564450633243 +94000 ekin = 25.6107487399104 | erot = 20.949881961115 | epot = -80.1250813341981 | etot = -33.5644506331727 +95000 ekin = 25.3788454256131 | erot = 21.5718811146881 | epot = -80.5151771730697 | etot = -33.5644506327685 +96000 ekin = 25.0476635684687 | erot = 22.2778886106639 | epot = -80.8900028110571 | etot = -33.5644506319245 +97000 ekin = 24.6228037012584 | erot = 23.0785820232847 | epot = -81.2658363557742 | etot = -33.564450631231 +98000 ekin = 24.1163650303316 | erot = 23.980262455687 | epot = -81.6610781157268 | etot = -33.5644506297082 +99000 ekin = 23.5467601995482 | erot = 24.9897227937605 | epot = -82.1009336213136 | etot = -33.5644506280048 +100000 ekin = 22.9377076830221 | erot = 26.112544428779 | epot = -82.6147027382293 | etot = -33.5644506264282 +101000 ekin = 22.3162402354096 | erot = 27.3495277986626 | epot = -83.2302186594371 | etot = -33.5644506253649 +102000 ekin = 21.7099673799529 | erot = 28.6941289887159 | epot = -83.9685469938564 | etot = -33.5644506251876 +103000 ekin = 21.1440927333112 | erot = 30.1304131051784 | epot = -84.8389564645821 | etot = -33.5644506260925 +104000 ekin = 20.639036073264 | erot = 31.6318076720505 | epot = -85.8352943737208 | etot = -33.5644506284063 +105000 ekin = 20.2097356177992 | erot = 33.155951127779 | epot = -86.9301373769384 | etot = -33.5644506313601 +106000 ekin = 19.8659962936204 | erot = 34.6591523175009 | epot = -88.0895992441982 | etot = -33.5644506330769 +107000 ekin = 19.6196926152642 | erot = 36.1003389899193 | epot = -89.2844822415487 | etot = -33.5644506363652 +108000 ekin = 19.4737764770437 | erot = 37.4404659122968 | epot = -90.4786930287769 | etot = -33.5644506394364 +109000 ekin = 19.4257211237998 | erot = 38.6395727467532 | epot = -91.6297445157463 | etot = -33.5644506451932 +110000 ekin = 19.4643317381198 | erot = 39.6495422786743 | epot = -92.6783246653681 | etot = -33.564450648574 +111000 ekin = 19.5812097010477 | erot = 40.4340503208624 | epot = -93.5797106732505 | etot = -33.5644506513404 +112000 ekin = 19.7688752467926 | erot = 40.9641614007962 | epot = -94.297487301236 | etot = -33.5644506536472 +113000 ekin = 20.0199352606443 | erot = 41.2235617686336 | epot = -94.8079476827577 | etot = -33.5644506534798 +114000 ekin = 20.3316783135453 | erot = 41.2208106095024 | epot = -95.1169395739077 | etot = -33.56445065086 +115000 ekin = 20.7092934859803 | erot = 40.9902193450322 | epot = -95.2639634785888 | etot = -33.5644506475763 +116000 ekin = 21.1584070130043 | erot = 40.5711692188877 | epot = -95.2940268780899 | etot = -33.5644506461979 +117000 ekin = 21.6717401642267 | erot = 40.0068194492192 | epot = -95.2430102574592 | etot = -33.5644506440133 +118000 ekin = 22.2304498749665 | erot = 39.3449170916981 | epot = -95.1398176087205 | etot = -33.5644506420559 +119000 ekin = 22.8040322747498 | erot = 38.6279078104772 | epot = -94.9963907285437 | etot = -33.5644506433167 +120000 ekin = 23.3636455910773 | erot = 37.8733163419346 | epot = -94.8014125775743 | etot = -33.5644506445623 +121000 ekin = 23.8883342479557 | erot = 37.0853024873734 | epot = -94.5380873807793 | etot = -33.5644506454502 +122000 ekin = 24.3628295450724 | erot = 36.2617521254169 | epot = -94.1890323184744 | etot = -33.5644506479851 +123000 ekin = 24.7728939422973 | erot = 35.3896441641822 | epot = -93.7269887541634 | etot = -33.564450647684 +124000 ekin = 25.1206142173503 | erot = 34.4655545655721 | epot = -93.1506194284831 | etot = -33.5644506455608 +125000 ekin = 25.4216604350096 | erot = 33.503516320942 | epot = -92.4896273979272 | etot = -33.5644506419756 +126000 ekin = 25.6927735129487 | erot = 32.5281184075612 | epot = -91.7853425611144 | etot = -33.5644506406046 +127000 ekin = 25.9460883081157 | erot = 31.5650113724921 | epot = -91.0755503181686 | etot = -33.5644506375608 +128000 ekin = 26.1993872383113 | erot = 30.6366650539312 | epot = -90.4005029275328 | etot = -33.5644506352904 +129000 ekin = 26.4652741312988 | erot = 29.761033950875 | epot = -89.790758715097 | etot = -33.5644506329232 +130000 ekin = 26.7486727551143 | erot = 28.9506137583675 | epot = -89.2637371464425 | etot = -33.5644506329608 +131000 ekin = 27.0469092028967 | erot = 28.2034442942545 | epot = -88.8148041302784 | etot = -33.5644506331273 +132000 ekin = 27.354287486523 | erot = 27.516081388701 | epot = -88.4348195084624 | etot = -33.5644506332384 +133000 ekin = 27.6627378161327 | erot = 26.888810791231 | epot = -88.1159992405597 | etot = -33.564450633196 +134000 ekin = 27.967292318186 | erot = 26.3214524159643 | epot = -87.8531953671446 | etot = -33.5644506329943 +135000 ekin = 28.2641150378973 | erot = 25.8141340320123 | epot = -87.6426997025848 | etot = -33.5644506326751 +136000 ekin = 28.5509978141275 | erot = 25.3673179322137 | epot = -87.4827663786045 | etot = -33.5644506322633 +137000 ekin = 28.8259159092095 | erot = 24.9801644637669 | epot = -87.3705310053013 | etot = -33.5644506323249 +138000 ekin = 29.0842610649225 | erot = 24.6492546073972 | epot = -87.2979663044031 | etot = -33.5644506320834 +139000 ekin = 29.3272222877147 | erot = 24.3700782380114 | epot = -87.2617511574221 | etot = -33.5644506316961 +140000 ekin = 29.5579798491409 | erot = 24.1376580585839 | epot = -87.2600885391577 | etot = -33.5644506314329 +141000 ekin = 29.7799846346147 | erot = 23.946242993064 | epot = -87.2906782589293 | etot = -33.5644506312505 +142000 ekin = 29.9959841884821 | erot = 23.7899704636108 | epot = -87.3504052832972 | etot = -33.5644506312043 +143000 ekin = 30.20703491277 | erot = 23.6632996950733 | epot = -87.4347852391637 | etot = -33.5644506313204 +144000 ekin = 30.411884002902 | erot = 23.5613798569439 | epot = -87.537714491437 | etot = -33.564450631591 +145000 ekin = 30.606845687222 | erot = 23.4803656669174 | epot = -87.6516619861197 | etot = -33.5644506319804 +146000 ekin = 30.786123077816 | erot = 23.4176420010831 | epot = -87.7682157113377 | etot = -33.5644506324387 +147000 ekin = 30.9424364770354 | erot = 23.3719366394343 | epot = -87.878823749381 | etot = -33.5644506329113 +148000 ekin = 31.0677916134895 | erot = 23.343321608025 | epot = -87.9755638548643 | etot = -33.5644506333498 +149000 ekin = 31.1542520331538 | erot = 23.3331254537238 | epot = -88.0518281205882 | etot = -33.5644506337106 +150000 ekin = 31.1946418128191 | erot = 23.3437996409618 | epot = -88.1028920877408 | etot = -33.5644506339599 +151000 ekin = 31.183806383935 | erot = 23.3785936220274 | epot = -88.1268506398047 | etot = -33.5644506338423 +152000 ekin = 31.1202290278342 | erot = 23.4412183836801 | epot = -88.1258980452558 | etot = -33.5644506337415 +153000 ekin = 31.0032553217694 | erot = 23.5372189789098 | epot = -88.1049249338573 | etot = -33.5644506331782 +154000 ekin = 30.8354559406818 | erot = 23.6729952127027 | epot = -88.0729017863056 | etot = -33.5644506329211 +155000 ekin = 30.6186135870613 | erot = 23.8551009557717 | epot = -88.0381651751801 | etot = -33.564450632347 +156000 ekin = 30.3571457582689 | erot = 24.0914721103803 | epot = -88.0130685002393 | etot = -33.5644506315902 +157000 ekin = 30.057410850046 | erot = 24.3907046676107 | epot = -88.012566148493 | etot = -33.5644506308362 +158000 ekin = 29.7256756923437 | erot = 24.762556719639 | epot = -88.0526830421884 | etot = -33.5644506302057 +159000 ekin = 29.3667041508031 | erot = 25.2124449846246 | epot = -88.1435997656418 | etot = -33.5644506302141 +160000 ekin = 28.9829375848383 | erot = 25.7406189361283 | epot = -88.2880071520223 | etot = -33.5644506310558 +161000 ekin = 28.5708031098758 | erot = 26.3449808633592 | epot = -88.4802346049617 | etot = -33.5644506317267 +162000 ekin = 28.1278607476191 | erot = 27.0188065006254 | epot = -88.7111178809976 | etot = -33.564450632753 +163000 ekin = 27.6515523776561 | erot = 27.7508923428494 | epot = -88.9668953542198 | etot = -33.5644506337143 +164000 ekin = 27.1398166575548 | erot = 28.5265897115537 | epot = -89.2308570046245 | etot = -33.564450635516 +165000 ekin = 26.59018012942 | erot = 29.3236809534503 | epot = -89.4783117201368 | etot = -33.5644506372666 +166000 ekin = 26.0027550424038 | erot = 30.1148491025895 | epot = -89.6820547838353 | etot = -33.564450638842 +167000 ekin = 25.3815734826451 | erot = 30.8714146428701 | epot = -89.8174387656406 | etot = -33.5644506401255 +168000 ekin = 24.7338280126237 | erot = 31.5656853660197 | epot = -89.8639640196521 | etot = -33.5644506410087 +169000 ekin = 24.0691061638315 | erot = 32.1733410341242 | epot = -89.8068978394117 | etot = -33.564450641456 +170000 ekin = 23.3986380903856 | erot = 32.6761770397929 | epot = -89.6392657713649 | etot = -33.5644506411864 +171000 ekin = 22.7350947047576 | erot = 33.0649339609238 | epot = -89.3644793058787 | etot = -33.5644506401972 +172000 ekin = 22.0927595064345 | erot = 33.3397459263048 | epot = -88.9969560711814 | etot = -33.5644506384421 +173000 ekin = 21.4881436133131 | erot = 33.5098602953131 | epot = -88.5624545444177 | etot = -33.5644506357915 +174000 ekin = 20.9424106184029 | erot = 33.5950638981387 | epot = -88.1019251458152 | etot = -33.5644506292736 +175000 ekin = 20.4887725385188 | erot = 33.6332952588445 | epot = -87.6865184248663 | etot = -33.5644506275031 +176000 ekin = 20.1459992745576 | erot = 33.6413286939825 | epot = -87.351778594707 | etot = -33.564450626167 +177000 ekin = 19.9273952403355 | erot = 33.6264319072463 | epot = -87.1182777732003 | etot = -33.5644506256185 +178000 ekin = 19.8405268115202 | erot = 33.5862782738567 | epot = -86.9912557124967 | etot = -33.5644506271198 +179000 ekin = 19.8828425829329 | erot = 33.5043404166444 | epot = -86.9516336276337 | etot = -33.5644506280564 +180000 ekin = 20.0524881206169 | erot = 33.3671042345424 | epot = -86.9840429849014 | etot = -33.5644506297421 +181000 ekin = 20.3414841297263 | erot = 33.1581782006462 | epot = -87.0641129622371 | etot = -33.5644506318646 +182000 ekin = 20.7352057198159 | erot = 32.8612622822523 | epot = -87.1609186361345 | etot = -33.5644506340663 +183000 ekin = 21.2137106223586 | erot = 32.4647477949406 | epot = -87.2429090531987 | etot = -33.5644506358994 +184000 ekin = 21.7537587720613 | erot = 31.9655803613327 | epot = -87.2837897705835 | etot = -33.5644506371895 +185000 ekin = 22.3286746031838 | erot = 31.3708022039154 | epot = -87.263927444786 | etot = -33.5644506376868 +186000 ekin = 22.9115100132845 | erot = 30.6990331536428 | epot = -87.1749938042474 | etot = -33.5644506373201 +187000 ekin = 23.4775030152572 | erot = 29.9792070479707 | epot = -87.0211606994407 | etot = -33.5644506362127 +188000 ekin = 24.0059463479901 | erot = 29.2469949106332 | epot = -86.8173918933289 | etot = -33.5644506347057 +189000 ekin = 24.4809955944174 | erot = 28.5392131436642 | epot = -86.5846593713795 | etot = -33.5644506332979 +190000 ekin = 24.8911658073071 | erot = 27.8871249849441 | epot = -86.3427414247871 | etot = -33.5644506325359 +191000 ekin = 25.2275609419512 | erot = 27.3101259966536 | epot = -86.1021375715765 | etot = -33.5644506329717 +192000 ekin = 25.4831011426741 | erot = 26.8121375634346 | epot = -85.8596893403555 | etot = -33.5644506342468 +193000 ekin = 25.2930335715097 | erot = 26.641089195829 | epot = -85.4985734034392 | etot = -33.5644506361005 +194000 ekin = 25.0352601614021 | erot = 26.652526548361 | epot = -85.2522373921847 | etot = -33.5644506824216 +195000 ekin = 25.0363508840831 | erot = 26.2378500699574 | epot = -84.838651623646 | etot = -33.5644506696055 +196000 ekin = 24.9648942549683 | erot = 25.7868302418778 | epot = -84.3161751669049 | etot = -33.5644506700588 +197000 ekin = 24.8200850732436 | erot = 25.3002719383815 | epot = -83.684807680627 | etot = -33.5644506690019 +198000 ekin = 24.6172884588533 | erot = 24.7762496503829 | epot = -82.957988775829 | etot = -33.5644506665928 +199000 ekin = 24.3770483830299 | erot = 24.2259949153857 | epot = -82.1674939619529 | etot = -33.5644506635372 +200000 ekin = 24.122436002035 | erot = 23.6691820640912 | epot = -81.3560687261623 | etot = -33.5644506600361 +201000 ekin = 23.8775516468524 | erot = 23.129174398578 | epot = -80.5711767022531 | etot = -33.5644506568227 +202000 ekin = 23.6646103059802 | erot = 22.6276096876317 | epot = -79.856670647895 | etot = -33.5644506542831 +203000 ekin = 23.5017139925634 | erot = 22.1809863327408 | epot = -79.2471509779163 | etot = -33.5644506526121 +204000 ekin = 23.4012931943709 | erot = 21.7992926193403 | epot = -78.7650364652273 | etot = -33.564450651516 +205000 ekin = 23.3698442687857 | erot = 21.4883950765935 | epot = -78.4226899967305 | etot = -33.5644506513513 +206000 ekin = 23.4080277663952 | erot = 21.2503388252223 | epot = -78.222817243383 | etot = -33.5644506517654 +207000 ekin = 23.510672424505 | erot = 21.0828853352514 | epot = -78.1580084122941 | etot = -33.5644506525377 +208000 ekin = 23.668353418069 | erot = 20.9827921925506 | epot = -78.2155962640904 | etot = -33.5644506534708 +209000 ekin = 23.8319531636404 | erot = 20.8686960092894 | epot = -78.2650998050505 | etot = -33.5644506321207 +210000 ekin = 24.1634900876545 | erot = 20.8246815259943 | epot = -78.5526222834943 | etot = -33.5644506698455 +211000 ekin = 24.4545474929207 | erot = 20.8320949387518 | epot = -78.8510930934304 | etot = -33.564450661758 +212000 ekin = 24.7210588847004 | erot = 20.8889178093638 | epot = -79.1744273565512 | etot = -33.564450662487 +213000 ekin = 24.9762555918736 | erot = 20.995657067092 | epot = -79.5363633251364 | etot = -33.5644506661708 +214000 ekin = 25.2054830046564 | erot = 21.1345527593257 | epot = -79.904486431005 | etot = -33.5644506670229 +215000 ekin = 25.4055444850595 | erot = 21.2948000239986 | epot = -80.2647951766001 | etot = -33.564450667542 +216000 ekin = 25.5773395550173 | erot = 21.4659469017842 | epot = -80.6077371248694 | etot = -33.5644506680679 +217000 ekin = 25.7224226234168 | erot = 21.6383314527717 | epot = -80.9252047446809 | etot = -33.5644506684925 +218000 ekin = 25.8456307141236 | erot = 21.7996006617657 | epot = -81.2096820449196 | etot = -33.5644506690303 +219000 ekin = 25.9524523541736 | erot = 21.9358336225136 | epot = -81.4527366463228 | etot = -33.5644506696356 +220000 ekin = 26.0480501371294 | erot = 22.0331400323276 | epot = -81.6456408394172 | etot = -33.5644506699602 +221000 ekin = 26.1377559921142 | erot = 22.0801399062462 | epot = -81.7823465685532 | etot = -33.5644506701928 +222000 ekin = 26.2262421157048 | erot = 22.0692633440543 | epot = -81.859956129764 | etot = -33.564450670005 +223000 ekin = 26.3184403630266 | erot = 21.9982474658049 | epot = -81.8811384982253 | etot = -33.5644506693938 +224000 ekin = 26.4171271373519 | erot = 21.8710288815675 | epot = -81.8526066880913 | etot = -33.5644506691719 +225000 ekin = 26.5225389104719 | erot = 21.6965423523057 | epot = -81.7835319309085 | etot = -33.5644506681309 +226000 ekin = 26.7157923548783 | erot = 21.3119214437842 | epot = -81.5921644821736 | etot = -33.5644506835112 +227000 ekin = 27.2484396437764 | erot = 20.6374955149859 | epot = -81.4503858460509 | etot = -33.5644506872886 +228000 ekin = 27.5078528971482 | erot = 20.2748179574152 | epot = -81.3471215226765 | etot = -33.564450668113 +229000 ekin = 27.6312830550944 | erot = 19.9858964954709 | epot = -81.1816302175473 | etot = -33.564450666982 +230000 ekin = 27.7676058404246 | erot = 19.7189438600613 | epot = -81.0510003675302 | etot = -33.5644506670444 +231000 ekin = 27.9171898995783 | erot = 19.4851196432287 | epot = -80.9667602108582 | etot = -33.5644506680513 +232000 ekin = 28.075807909498 | erot = 19.2892055600519 | epot = -80.9294641380373 | etot = -33.5644506684874 +233000 ekin = 28.2354888581722 | erot = 19.1284398309988 | epot = -80.9283793559407 | etot = -33.5644506667697 +234000 ekin = 28.3953039485459 | erot = 19.0132859353609 | epot = -80.9730405513788 | etot = -33.564450667472 +235000 ekin = 28.5569493494506 | erot = 18.9585387746691 | epot = -81.0799387921407 | etot = -33.564450668021 +236000 ekin = 28.7166448189613 | erot = 18.9671002034186 | epot = -81.2481956905202 | etot = -33.5644506681403 +237000 ekin = 28.8725023819759 | erot = 19.0433381874627 | epot = -81.4802912374047 | etot = -33.5644506679661 +238000 ekin = 29.0257746255977 | erot = 19.1916941122354 | epot = -81.781919405367 | etot = -33.5644506675339 +239000 ekin = 29.1795842186893 | erot = 19.4168064167824 | epot = -82.1608413029194 | etot = -33.5644506674477 +240000 ekin = 29.3337146102013 | erot = 19.7090725309664 | epot = -82.6072378098102 | etot = -33.5644506686425 +241000 ekin = 29.4868078967125 | erot = 20.0596352268188 | epot = -83.1108937928375 | etot = -33.5644506693062 +242000 ekin = 29.6351003169461 | erot = 20.4605457842952 | epot = -83.6600967717312 | etot = -33.5644506704898 +243000 ekin = 29.8921802425375 | erot = 20.6958964400281 | epot = -84.1525273495514 | etot = -33.5644506669859 +244000 ekin = 30.2594419587798 | erot = 20.964961730853 | epot = -84.7888543939581 | etot = -33.5644507043253 +245000 ekin = 30.3074620328625 | erot = 21.308999500704 | epot = -85.1809122847658 | etot = -33.5644507511994 +246000 ekin = 30.6998172933751 | erot = 21.0861202554954 | epot = -85.3503880690886 | etot = -33.5644505202181 +247000 ekin = 31.2652124059134 | erot = 21.7433599271938 | epot = -86.5730230770323 | etot = -33.5644507439251 +248000 ekin = 31.2039013197185 | erot = 22.3578318778188 | epot = -87.1261839420136 | etot = -33.5644507444763 +249000 ekin = 31.0628965882796 | erot = 22.9361503364912 | epot = -87.5634976683527 | etot = -33.5644507435818 +250000 ekin = 30.8544219835667 | erot = 23.4738999845995 | epot = -87.8927727106867 | etot = -33.5644507425205 +251000 ekin = 30.5979929542448 | erot = 23.973249537305 | epot = -88.1356932313339 | etot = -33.5644507397841 +252000 ekin = 30.3186084933224 | erot = 24.447023432737 | epot = -88.3300826628831 | etot = -33.5644507368237 +253000 ekin = 30.0416328683412 | erot = 24.9117142614702 | epot = -88.5177978640591 | etot = -33.5644507342476 +254000 ekin = 29.6651322242409 | erot = 25.3352238225117 | epot = -88.5648072260424 | etot = -33.5644511792898 +255000 ekin = 27.9972596304248 | erot = 25.3436445664535 | epot = -86.9053550133662 | etot = -33.5644508164878 +256000 ekin = 27.4480536507435 | erot = 26.2038023388295 | epot = -87.2163067908443 | etot = -33.5644508012713 +257000 ekin = 28.5107044681316 | erot = 27.5793602338718 | epot = -89.6545158781981 | etot = -33.5644511761947 +258000 ekin = 28.9485040029364 | erot = 27.9141399631527 | epot = -90.4270947740165 | etot = -33.5644508079275 +259000 ekin = 29.1923898090981 | erot = 28.2760336628793 | epot = -91.0328742826499 | etot = -33.5644508106724 +260000 ekin = 29.442065950696 | erot = 28.6795119903338 | epot = -91.6860287571124 | etot = -33.5644508160826 +261000 ekin = 29.6845039883694 | erot = 29.1068404637727 | epot = -92.3557952702589 | etot = -33.5644508181168 +262000 ekin = 29.8834680797453 | erot = 29.5461970803508 | epot = -92.9941159814699 | etot = -33.5644508213738 +263000 ekin = 30.0159351907403 | erot = 29.9649097381375 | epot = -93.5452957538687 | etot = -33.5644508249909 +264000 ekin = 30.0524877646951 | erot = 30.3384906869752 | epot = -93.9554292802054 | etot = -33.5644508285351 +265000 ekin = 29.9659450397006 | erot = 30.6431999053458 | epot = -94.1735957767029 | etot = -33.5644508316564 +266000 ekin = 29.7355380957043 | erot = 30.8554934503359 | epot = -94.1554823800756 | etot = -33.5644508340354 +267000 ekin = 29.350217253122 | erot = 30.9531552650632 | epot = -93.8678233536458 | etot = -33.5644508354606 +268000 ekin = 28.8109215599824 | erot = 30.9159121160793 | epot = -93.2912845119104 | etot = -33.5644508358487 +269000 ekin = 28.1312299025676 | erot = 30.72588001067 | epot = -92.4215607498475 | etot = -33.5644508366099 +270000 ekin = 27.3365120330892 | erot = 30.3685462543054 | epot = -91.2695091419232 | etot = -33.5644508545286 +271000 ekin = 26.4621552466015 | erot = 29.8348321072944 | epot = -89.8614382054951 | etot = -33.5644508515991 +272000 ekin = 25.5514537840266 | erot = 29.1238715109503 | epot = -88.2397761424711 | etot = -33.5644508474942 +273000 ekin = 24.6528090192241 | erot = 28.2453291639337 | epot = -86.4625890255924 | etot = -33.5644508424347 +274000 ekin = 23.821234650199 | erot = 27.2200000603148 | epot = -84.6056855414306 | etot = -33.5644508309167 +275000 ekin = 22.972977788893 | erot = 26.0804823635616 | epot = -82.6179111120453 | etot = -33.5644509595907 +276000 ekin = 22.0549791970788 | erot = 24.8883860441621 | epot = -80.507816055329 | etot = -33.564450814088 +277000 ekin = 22.2918454486476 | erot = 23.6844629884912 | epot = -79.5407594438925 | etot = -33.5644510067537 +278000 ekin = 22.2933944834357 | erot = 22.3796695906513 | epot = -78.237514901963 | etot = -33.5644508278759 +279000 ekin = 22.3659748249692 | erot = 21.1183819744112 | epot = -77.0488076286914 | etot = -33.5644508293109 +280000 ekin = 22.5183002078395 | erot = 19.9334324614475 | epot = -76.0161834966364 | etot = -33.5644508273493 +281000 ekin = 22.7529481191282 | erot = 18.8478601493533 | epot = -75.1652590940401 | etot = -33.5644508255585 +282000 ekin = 23.0795879184844 | erot = 17.877696647541 | epot = -74.5217353872615 | etot = -33.5644508212361 +283000 ekin = 23.5210121271395 | erot = 17.0345324476772 | epot = -74.1199953957519 | etot = -33.5644508209352 +284000 ekin = 24.0799247559117 | erot = 16.3233784659049 | epot = -73.9677540517901 | etot = -33.5644508299735 +285000 ekin = 24.7785446246702 | erot = 15.7478244913859 | epot = -74.0908199422723 | etot = -33.5644508262162 +286000 ekin = 25.6368387345602 | erot = 15.3047487828053 | epot = -74.5060383422943 | etot = -33.5644508249288 +287000 ekin = 26.6214548224918 | erot = 14.9922504829504 | epot = -75.1781561309387 | etot = -33.5644508254965 +288000 ekin = 27.7267158888742 | erot = 14.8012865017222 | epot = -76.092453221868 | etot = -33.5644508312716 +289000 ekin = 28.8920167227402 | erot = 14.7169892845884 | epot = -77.1734568439709 | etot = -33.5644508366423 +290000 ekin = 30.0553666648459 | erot = 14.7251675417739 | epot = -78.3449850482838 | etot = -33.5644508416639 +291000 ekin = 31.1595769632409 | erot = 14.8119291202727 | epot = -79.5359569291001 | etot = -33.5644508455866 +292000 ekin = 32.1608216689788 | erot = 14.9640713088948 | epot = -80.6893438261594 | etot = -33.5644508482858 +293000 ekin = 33.0319319380116 | erot = 15.1681739054538 | epot = -81.7645566935981 | etot = -33.5644508501327 +294000 ekin = 33.7599421346893 | erot = 15.408810677985 | epot = -82.7332036642727 | etot = -33.5644508515984 +295000 ekin = 34.3413485939618 | erot = 15.6673943342359 | epot = -83.5731937811138 | etot = -33.5644508529161 +296000 ekin = 34.7782829446679 | erot = 15.9229210434156 | epot = -84.2656548420787 | etot = -33.5644508539951 +297000 ekin = 35.0767101392297 | erot = 16.1546669536392 | epot = -84.7958279474613 | etot = -33.5644508545924 +298000 ekin = 35.2457989813398 | erot = 16.3457320030263 | epot = -85.1559818388994 | etot = -33.5644508545332 +299000 ekin = 35.2970066855107 | erot = 16.4859983979418 | epot = -85.3474559372914 | etot = -33.5644508538389 +300000 ekin = 35.2422237261552 | erot = 16.573594168153 | epot = -85.380268746981 | etot = -33.5644508526728 +301000 ekin = 35.0916597610679 | erot = 16.6147820199689 | epot = -85.2708926322436 | etot = -33.5644508512068 +302000 ekin = 34.8528128910437 | erot = 16.6227287108284 | epot = -85.0399924513857 | etot = -33.5644508495136 +303000 ekin = 34.5312597670471 | erot = 16.6156181966321 | epot = -84.7113288112829 | etot = -33.5644508476037 +304000 ekin = 34.131367434132 | erot = 16.6227567332235 | epot = -84.3185750111405 | etot = -33.5644508437849 +305000 ekin = 33.6571822643369 | erot = 16.6720234605658 | epot = -83.8936565670678 | etot = -33.5644508421651 +306000 ekin = 33.1151986332002 | erot = 16.7769746117295 | epot = -83.4566240858641 | etot = -33.5644508409344 +307000 ekin = 32.5134330702729 | erot = 16.9437629168019 | epot = -83.0216468273944 | etot = -33.5644508403197 +308000 ekin = 31.8601474906691 | erot = 17.1694637372836 | epot = -82.5940620683869 | etot = -33.5644508404342 +309000 ekin = 31.1628016434418 | erot = 17.4420089824945 | epot = -82.1692614669022 | etot = -33.5644508409659 +310000 ekin = 30.4284939703051 | erot = 17.7430091432334 | epot = -81.7359539560319 | etot = -33.5644508424934 +311000 ekin = 29.6636970636957 | erot = 18.0450727085003 | epot = -81.2732206157428 | etot = -33.5644508435468 +312000 ekin = 28.8763119838117 | erot = 18.3211026917138 | epot = -80.7618655199236 | etot = -33.5644508443981 +313000 ekin = 28.0757317031842 | erot = 18.5482322979291 | epot = -80.1884148456634 | etot = -33.5644508445501 +314000 ekin = 27.2754576014843 | erot = 18.7102692133756 | epot = -79.5501776586764 | etot = -33.5644508438165 +315000 ekin = 26.4927512875096 | erot = 18.8002978244007 | epot = -78.8574999542301 | etot = -33.5644508423198 +316000 ekin = 25.747682520664 | erot = 18.8201859999041 | epot = -78.132319360867 | etot = -33.564450840299 +317000 ekin = 25.0614905058277 | erot = 18.7788964667723 | epot = -77.4048378106377 | etot = -33.5644508380377 +318000 ekin = 24.4546904068649 | erot = 18.6903703700934 | epot = -76.7095116127357 | etot = -33.5644508357774 +319000 ekin = 23.9454326766056 | erot = 18.5716676910418 | epot = -76.0815512013104 | etot = -33.564450833663 +320000 ekin = 23.5484361618332 | erot = 18.4417359442004 | epot = -75.5546229377731 | etot = -33.5644508317395 +321000 ekin = 23.2745454666142 | erot = 18.3209670206188 | epot = -75.159963317225 | etot = -33.5644508299921 +322000 ekin = 23.1307065450427 | erot = 18.2311244116958 | epot = -74.9262817851812 | etot = -33.5644508284427 +323000 ekin = 23.1199305195539 | erot = 18.1948729378857 | epot = -74.8792542846864 | etot = -33.5644508272467 +324000 ekin = 23.2402241371604 | erot = 18.2346442880494 | epot = -75.0393192519605 | etot = -33.5644508267507 +325000 ekin = 23.4710021372648 | erot = 18.3668956954565 | epot = -75.4023486640661 | etot = -33.5644508313448 +326000 ekin = 23.7795455090648 | erot = 18.5932769386575 | epot = -75.9372732822622 | etot = -33.5644508345399 +327000 ekin = 24.1343713308685 | erot = 18.9009306659146 | epot = -76.5997528363167 | etot = -33.5644508395337 +328000 ekin = 24.4953646019599 | erot = 19.2611055950044 | epot = -77.3209210428185 | etot = -33.5644508458542 +329000 ekin = 24.8184483226243 | erot = 19.6309716494425 | epot = -78.0138708244921 | etot = -33.5644508524254 +330000 ekin = 25.0648153577033 | erot = 19.9600875039469 | epot = -78.5893537191492 | etot = -33.564450857499 +331000 ekin = 25.2101383722027 | erot = 20.2008919381154 | epot = -78.9754811706424 | etot = -33.5644508603242 +332000 ekin = 25.2457706638964 | erot = 20.3248269291664 | epot = -79.1350484526804 | etot = -33.5644508596175 +333000 ekin = 25.1861890029755 | erot = 20.3296166389972 | epot = -79.080256497531 | etot = -33.5644508555582 +334000 ekin = 25.06621909807 | erot = 20.2399843242203 | epot = -78.8706542714784 | etot = -33.5644508491881 +335000 ekin = 24.9333683336748 | erot = 20.1009816218885 | epot = -78.5988007975495 | etot = -33.5644508419862 +336000 ekin = 24.8381114575746 | erot = 19.9670256544153 | epot = -78.3695879473404 | etot = -33.5644508353505 +337000 ekin = 24.8247545151604 | erot = 19.8908557635149 | epot = -78.2800611094823 | etot = -33.564450830807 +338000 ekin = 24.9246805342402 | erot = 19.9088859975838 | epot = -78.3980173598233 | etot = -33.5644508279992 +339000 ekin = 25.1522743470225 | erot = 20.043365846569 | epot = -78.7600910209592 | etot = -33.5644508273677 +340000 ekin = 25.5040328015065 | erot = 20.3063243572631 | epot = -79.3748079874543 | etot = -33.5644508286847 +341000 ekin = 25.9593882032928 | erot = 20.6972938179576 | epot = -80.2211328527409 | etot = -33.5644508314906 +342000 ekin = 26.4842114255991 | erot = 21.206040618102 | epot = -81.2547028790046 | etot = -33.5644508353035 +343000 ekin = 27.0356929913546 | erot = 21.8153279723555 | epot = -82.4154718032949 | etot = -33.5644508395848 +344000 ekin = 27.567697334587 | erot = 22.5033872894653 | epot = -83.6355354678824 | etot = -33.5644508438302 +345000 ekin = 28.0359749647809 | erot = 23.2463366467822 | epot = -84.846762459203 | etot = -33.5644508476399 +346000 ekin = 28.4026013553742 | erot = 24.0201112992316 | epot = -85.9871635053201 | etot = -33.5644508507143 +347000 ekin = 28.6398915195253 | erot = 24.8020103746405 | epot = -87.0063527468454 | etot = -33.5644508526796 +348000 ekin = 28.7326075378057 | erot = 25.5714490943132 | epot = -87.8685074861033 | etot = -33.5644508539845 +349000 ekin = 28.6752584344467 | erot = 26.310018084166 | epot = -88.54972737313 | etot = -33.5644508545173 +350000 ekin = 28.4730637357388 | erot = 27.0009502159403 | epot = -89.038464806251 | etot = -33.5644508545719 +351000 ekin = 28.139537848467 | erot = 27.6270646737408 | epot = -89.3310533768684 | etot = -33.5644508546605 +352000 ekin = 27.6929580738718 | erot = 28.1676652362932 | epot = -89.4250741654184 | etot = -33.5644508552534 +353000 ekin = 27.1526950366655 | erot = 28.5958100265632 | epot = -89.3129559197891 | etot = -33.5644508565604 +354000 ekin = 26.5365141387242 | erot = 28.8781341172769 | epot = -88.9790991143028 | etot = -33.5644508583017 +355000 ekin = 25.859879983625 | erot = 28.979303109793 | epot = -88.4036339530082 | etot = -33.5644508595902 +356000 ekin = 25.1375717946349 | erot = 28.8722956886234 | epot = -87.5743183425605 | etot = -33.5644508593022 +357000 ekin = 24.3868741548746 | erot = 28.5495289602174 | epot = -86.5008539717697 | etot = -33.5644508566778 +358000 ekin = 23.6300778926847 | erot = 28.0297879777441 | epot = -85.2243167222827 | etot = -33.5644508518539 +359000 ekin = 22.8939201469121 | erot = 27.3556770360709 | epot = -83.8140480289405 | etot = -33.5644508459575 +360000 ekin = 22.2065780073029 | erot = 26.5834479667625 | epot = -82.3544768140978 | etot = -33.5644508400324 +361000 ekin = 21.5986345635183 | erot = 25.7744654427431 | epot = -80.9375508371388 | etot = -33.5644508308774 +362000 ekin = 21.1083260621098 | erot = 24.989507840873 | epot = -79.6622847318363 | etot = -33.5644508288535 +363000 ekin = 20.7375100619861 | erot = 24.2576398933005 | epot = -78.5596007834792 | etot = -33.5644508281925 +364000 ekin = 20.4760033679782 | erot = 23.5946470164008 | epot = -77.6351012127697 | etot = -33.5644508283907 +365000 ekin = 20.3079089893774 | erot = 23.0095138965374 | epot = -76.8818737148743 | etot = -33.5644508289595 +366000 ekin = 20.2147979336069 | erot = 22.5083719357563 | epot = -76.2876206988662 | etot = -33.564450829503 +367000 ekin = 20.1786185360507 | erot = 22.0973297017962 | epot = -75.8403990676676 | etot = -33.5644508298207 +368000 ekin = 20.1837486799377 | erot = 21.783527063494 | epot = -75.5317265732851 | etot = -33.5644508298534 +369000 ekin = 20.2182310118496 | erot = 21.5747388187329 | epot = -75.3574206602588 | etot = -33.5644508296764 +370000 ekin = 20.2742556079346 | erot = 21.4781104693601 | epot = -75.3168169068273 | etot = -33.5644508295326 +371000 ekin = 20.3477066126786 | erot = 21.4982876397919 | epot = -75.4104450816055 | etot = -33.5644508291351 +372000 ekin = 20.4391769085933 | erot = 21.6370751258538 | epot = -75.6407028633516 | etot = -33.5644508289045 +373000 ekin = 20.5523906694389 | erot = 21.8921389377654 | epot = -76.0089804360871 | etot = -33.5644508288828 +374000 ekin = 20.6947607299073 | erot = 22.2561865203728 | epot = -76.5153980789369 | etot = -33.5644508286568 +375000 ekin = 20.8734352290091 | erot = 22.7176361068752 | epot = -77.1555221653772 | etot = -33.5644508294929 +376000 ekin = 21.0894935045173 | erot = 23.2620769849342 | epot = -77.9160213200335 | etot = -33.564450830582 +377000 ekin = 21.3446674637595 | erot = 23.8720082856019 | epot = -78.7811265808815 | etot = -33.5644508315201 +378000 ekin = 21.6424854229658 | erot = 24.5275644041121 | epot = -79.7345006599212 | etot = -33.5644508328433 +379000 ekin = 21.9906215821683 | erot = 25.2058289792437 | epot = -80.7609013956721 | etot = -33.5644508342601 +380000 ekin = 22.3975872845819 | erot = 25.8799316876613 | epot = -81.8419698101057 | etot = -33.5644508378624 +381000 ekin = 22.8474625365151 | erot = 26.5196756830445 | epot = -82.9315890609908 | etot = -33.5644508414312 +382000 ekin = 23.3214968285656 | erot = 27.0935868815677 | epot = -83.9795345554676 | etot = -33.5644508453342 +383000 ekin = 23.798948647365 | erot = 27.5682880228108 | epot = -84.9316875192928 | etot = -33.564450849117 +384000 ekin = 24.2602946691393 | erot = 27.9101784191673 | epot = -85.7349239406047 | etot = -33.5644508522981 +385000 ekin = 24.6909701695335 | erot = 28.0892515731785 | epot = -86.3446725968127 | etot = -33.5644508541008 +386000 ekin = 25.0758089634755 | erot = 28.0812872789521 | epot = -86.7215471013172 | etot = -33.5644508588896 +387000 ekin = 25.3886917944527 | erot = 27.8683599139988 | epot = -86.8215025663126 | etot = -33.5644508578612 +388000 ekin = 25.6321888109058 | erot = 27.4567876604357 | epot = -86.6534273265843 | etot = -33.5644508552428 +389000 ekin = 25.8173007945418 | erot = 26.8690369421787 | epot = -86.2507885888255 | etot = -33.564450852105 +390000 ekin = 25.9562629244047 | erot = 26.1386991558076 | epot = -85.6594129283773 | etot = -33.5644508481649 +391000 ekin = 26.0625510047816 | erot = 25.3050096520618 | epot = -84.9320115013513 | etot = -33.5644508445078 +392000 ekin = 26.1477279258083 | erot = 24.4077754075857 | epot = -84.1199541748157 | etot = -33.5644508414217 +393000 ekin = 26.2207009125763 | erot = 23.4862823970573 | epot = -83.2714341485498 | etot = -33.5644508389163 +394000 ekin = 26.2880235522712 | erot = 22.5776047858261 | epot = -82.4300791761996 | etot = -33.5644508381023 +395000 ekin = 26.3461327830412 | erot = 21.6992206105417 | epot = -81.6098042309749 | etot = -33.5644508373921 +396000 ekin = 26.3925769143341 | erot = 20.8648963380243 | epot = -80.8219240889404 | etot = -33.564450836582 +397000 ekin = 26.4280357588778 | erot = 20.0875980485136 | epot = -80.0800846429448 | etot = -33.5644508355533 +398000 ekin = 26.4568264159667 | erot = 19.3805747697846 | epot = -79.4018520200129 | etot = -33.5644508342616 +399000 ekin = 26.4863910840118 | erot = 18.7576183808216 | epot = -78.8084602983166 | etot = -33.5644508334833 +400000 ekin = 26.5240355653115 | erot = 18.2309165846171 | epot = -78.3194029820772 | etot = -33.5644508321487 +401000 ekin = 26.5785515874174 | erot = 17.8133011773559 | epot = -77.9563035961333 | etot = -33.56445083136 +402000 ekin = 26.655331687452 | erot = 17.5146324371175 | epot = -77.7344149563074 | etot = -33.564450831738 +403000 ekin = 26.750844144417 | erot = 17.3369800815745 | epot = -77.6522750599618 | etot = -33.5644508339703 +404000 ekin = 26.847889984664 | erot = 17.270366441038 | epot = -77.6827072640007 | etot = -33.5644508382987 +405000 ekin = 26.9136481513682 | erot = 17.290640983477 | epot = -77.7687399796861 | etot = -33.5644508448409 +406000 ekin = 26.9026743980023 | erot = 17.3519919762782 | epot = -77.8191172252627 | etot = -33.5644508509822 +407000 ekin = 26.7697793191984 | erot = 17.4151352559464 | epot = -77.7493654298542 | etot = -33.5644508547094 +408000 ekin = 26.4852107131098 | erot = 17.4599310844412 | epot = -77.50959265223 | etot = -33.564450854679 +409000 ekin = 26.0447937746191 | erot = 17.489715636672 | epot = -77.0989602628005 | etot = -33.5644508515094 +410000 ekin = 25.4686689663916 | erot = 17.525308599911 | epot = -76.5584284132955 | etot = -33.564450846993 +411000 ekin = 24.7901856102895 | erot = 17.5925678633025 | epot = -75.9472043165596 | etot = -33.5644508429676 +412000 ekin = 24.0429450721768 | erot = 17.7112262985626 | epot = -75.3186222110808 | etot = -33.5644508403414 +413000 ekin = 23.2530709441322 | erot = 17.8904894599544 | epot = -74.7080112431157 | etot = -33.5644508390292 +414000 ekin = 22.4380957569814 | erot = 18.1309089880911 | epot = -74.1334555836084 | etot = -33.5644508385359 +415000 ekin = 21.6095002972743 | erot = 18.4284521146042 | epot = -73.6024032502431 | etot = -33.5644508383646 +416000 ekin = 20.7759703154786 | erot = 18.7780315272693 | epot = -73.1184526809416 | etot = -33.5644508381937 +417000 ekin = 19.9459219944617 | erot = 19.1754390644637 | epot = -72.6858118967971 | etot = -33.5644508378717 +418000 ekin = 19.1290603144219 | erot = 19.6178812357862 | epot = -72.3113923875522 | etot = -33.5644508373441 +419000 ekin = 18.337241174533 | erot = 20.1037315121921 | epot = -72.005423523335 | etot = -33.5644508366099 +420000 ekin = 17.5848708565925 | erot = 20.6319495843217 | epot = -71.7812712766207 | etot = -33.5644508357065 +421000 ekin = 16.8888669765948 | erot = 21.2012508781818 | epot = -71.654568689525 | etot = -33.5644508347484 +422000 ekin = 16.2680311852926 | erot = 21.8088345392229 | epot = -71.6413165584697 | etot = -33.5644508339541 +423000 ekin = 15.7416423465874 | erot = 22.4484657015901 | epot = -71.754558881829 | etot = -33.5644508336516 +424000 ekin = 15.3271568809885 | erot = 23.1079611163195 | epot = -71.9995688315673 | etot = -33.5644508342592 +425000 ekin = 15.0370245442154 | erot = 23.7664993129421 | epot = -72.3679746933712 | etot = -33.5644508362137 +426000 ekin = 14.8748792452246 | erot = 24.3924933232269 | epot = -72.8318234082835 | etot = -33.564450839832 +427000 ekin = 14.8320398098318 | erot = 24.9432466996428 | epot = -73.3397373544817 | etot = -33.5644508450071 +428000 ekin = 14.8863924965225 | erot = 25.3682827942598 | epot = -73.8191261416323 | etot = -33.56445085085 +429000 ekin = 15.0062259694751 | erot = 25.6182665545283 | epot = -74.1889433796421 | etot = -33.5644508556387 +430000 ekin = 15.1595389321474 | erot = 25.6590201133498 | epot = -74.3830099030104 | etot = -33.5644508575131 +431000 ekin = 15.3249133699162 | erot = 25.4851984009302 | epot = -74.3745626264769 | etot = -33.5644508556305 +432000 ekin = 15.4974987577243 | erot = 25.1253113467255 | epot = -74.1872609552084 | etot = -33.5644508507585 +433000 ekin = 15.6867402477162 | erot = 24.6339851580146 | epot = -73.8851762504474 | etot = -33.5644508447166 +434000 ekin = 15.908478952494 | erot = 24.0759117528824 | epot = -73.5488415446164 | etot = -33.56445083924 +435000 ekin = 16.1769022059532 | erot = 23.5103596607956 | epot = -73.2517127020391 | etot = -33.5644508352903 +436000 ekin = 16.4997173059431 | erot = 22.9822765166324 | epot = -73.0464446556921 | etot = -33.5644508331166 +437000 ekin = 16.8769806268047 | erot = 22.5199344327298 | epot = -72.9613658919567 | etot = -33.5644508324222 +438000 ekin = 17.3021259571554 | erot = 22.1372453983087 | epot = -73.0038221882772 | etot = -33.5644508328131 +439000 ekin = 17.7637229039241 | erot = 21.8373393625943 | epot = -73.1655131004615 | etot = -33.5644508339431 +440000 ekin = 18.2471223979911 | erot = 21.6157595595468 | epot = -73.4273327930896 | etot = -33.5644508355518 +441000 ekin = 18.7357201395364 | erot = 21.4628710845581 | epot = -73.7630420615727 | etot = -33.5644508374783 +442000 ekin = 19.2118878212778 | erot = 21.365451542122 | epot = -74.1417902029878 | etot = -33.564450839588 +443000 ekin = 19.6577318124694 | erot = 21.3079015376941 | epot = -74.530084191929 | etot = -33.5644508417655 +444000 ekin = 20.0558238633166 | erot = 21.2733344148721 | epot = -74.8936091220801 | etot = -33.5644508438914 +445000 ekin = 20.389989391221 | erot = 21.2445884062662 | epot = -75.1990286433164 | etot = -33.5644508458292 +446000 ekin = 20.6461236043855 | erot = 21.2052857367663 | epot = -75.41586018866 | etot = -33.5644508475082 +447000 ekin = 20.8131102287267 | erot = 21.1405154512044 | epot = -75.5180765280277 | etot = -33.5644508480966 +448000 ekin = 20.8836321565114 | erot = 21.0415726580595 | epot = -75.4896556635799 | etot = -33.5644508490089 +449000 ekin = 20.8549766396171 | erot = 20.9006105485411 | epot = -75.3200380376018 | etot = -33.5644508494435 +450000 ekin = 20.7289995988534 | erot = 20.7094982244521 | epot = -75.0029486726748 | etot = -33.5644508493693 +451000 ekin = 20.5121237020311 | erot = 20.4634057687252 | epot = -74.5399803195251 | etot = -33.5644508487688 +452000 ekin = 20.2152499007445 | erot = 20.1611428754572 | epot = -73.9408436238401 | etot = -33.5644508476384 +453000 ekin = 19.8534700764778 | erot = 19.8054562088345 | epot = -73.2233771313103 | etot = -33.564450845998 +454000 ekin = 19.4456214291213 | erot = 19.4031472753593 | epot = -72.4132195483806 | etot = -33.5644508439 +455000 ekin = 19.0137205227782 | erot = 18.964872313207 | epot = -71.5430436774017 | etot = -33.5644508414165 +456000 ekin = 18.5823093299359 | erot = 18.5046119868878 | epot = -70.6513721554908 | etot = -33.5644508386671 +457000 ekin = 18.1775784949196 | erot = 18.0385547552735 | epot = -69.7805840860522 | etot = -33.5644508358591 +458000 ekin = 17.8262193052027 | erot = 17.5834820270569 | epot = -68.9741521652289 | etot = -33.5644508329693 +459000 ekin = 17.5544328314126 | erot = 17.1574115033566 | epot = -68.2762951651265 | etot = -33.5644508303572 +460000 ekin = 17.3857834993165 | erot = 16.7769882364293 | epot = -67.7272225639932 | etot = -33.5644508282474 +461000 ekin = 17.3389537756698 | erot = 16.4559737247112 | epot = -67.3593783272464 | etot = -33.5644508268654 +462000 ekin = 17.4254421541111 | erot = 16.2041333991429 | epot = -67.1940263796471 | etot = -33.5644508263932 +463000 ekin = 17.6475549837678 | erot = 16.0264214062831 | epot = -67.2384272169901 | etot = -33.5644508269392 +464000 ekin = 17.9971528391479 | erot = 15.9226257282762 | epot = -67.4842293959134 | etot = -33.5644508284893 +465000 ekin = 18.4555654855751 | erot = 15.8876205731988 | epot = -67.9076368896734 | etot = -33.5644508308995 +466000 ekin = 18.9948338162462 | erot = 15.9122553307032 | epot = -68.4715399808675 | etot = -33.5644508339181 +467000 ekin = 19.5800987880483 | erot = 15.9847161183743 | epot = -69.1292657436643 | etot = -33.5644508372418 +468000 ekin = 20.1726645576182 | erot = 16.0920334747517 | epot = -69.8291488729546 | etot = -33.5644508405847 +469000 ekin = 20.7331520538985 | erot = 16.2213910259127 | epot = -70.5189939235296 | etot = -33.5644508437184 +470000 ekin = 21.2242791251678 | erot = 16.3610502014337 | epot = -71.1497801730816 | etot = -33.5644508464802 +471000 ekin = 21.6130740294769 | erot = 16.5009517691198 | epot = -71.6784766473461 | etot = -33.5644508487495 +472000 ekin = 21.8725913830144 | erot = 16.6332178545353 | epot = -72.0702600879624 | etot = -33.5644508504127 +473000 ekin = 21.9833185471274 | erot = 16.7527436323183 | epot = -72.3005130308005 | etot = -33.5644508513548 +474000 ekin = 21.9344099205846 | erot = 16.8578720764489 | epot = -72.3567328485068 | etot = -33.5644508514733 +475000 ekin = 21.7247480853885 | erot = 16.9509439425814 | epot = -72.2401428786726 | etot = -33.5644508507026 +476000 ekin = 21.3637036554054 | erot = 17.0384540155504 | epot = -71.9666085200057 | etot = -33.5644508490499 +477000 ekin = 20.8713853162837 | erot = 17.130593864283 | epot = -71.5664300271643 | etot = -33.5644508465976 +478000 ekin = 20.2781056158348 | erot = 17.2401904856494 | epot = -71.082746945061 | etot = -33.5644508435769 +479000 ekin = 19.6228148922352 | erot = 17.3807417057109 | epot = -70.568007438244 | etot = -33.5644508402978 +480000 ekin = 18.9501924819871 | erot = 17.5641098023629 | epot = -70.078753121549 | etot = -33.5644508371989 +481000 ekin = 18.3063999207698 | erot = 17.7978626900194 | epot = -69.6687134455753 | etot = -33.5644508347861 +482000 ekin = 17.7338800308527 | erot = 18.0826185787009 | epot = -69.3809494430906 | etot = -33.564450833537 +483000 ekin = 17.2661333869729 | erot = 18.4098565340996 | epot = -69.2404407548555 | etot = -33.564450833783 +484000 ekin = 16.9123469726303 | erot = 18.5839236848227 | epot = -69.0607216150868 | etot = -33.5644509576338 +485000 ekin = 17.2473052119872 | erot = 17.4463141948379 | epot = -68.2580700315476 | etot = -33.5644506247225 +486000 ekin = 18.3155143093133 | erot = 17.18327309766 | epot = -69.0632384227249 | etot = -33.5644510157516 +487000 ekin = 18.1324826615341 | erot = 17.2801627137401 | epot = -68.9770961534278 | etot = -33.5644507781536 +488000 ekin = 18.0650666711476 | erot = 17.4264266856646 | epot = -69.0559441348375 | etot = -33.5644507780252 +489000 ekin = 18.1230207573334 | erot = 17.6201369927127 | epot = -69.3076085291276 | etot = -33.5644507790815 +490000 ekin = 18.2959502061969 | erot = 17.8551924365584 | epot = -69.7155934235351 | etot = -33.5644507807797 +491000 ekin = 18.5602651981851 | erot = 18.1239992625136 | epot = -70.2487152441586 | etot = -33.5644507834599 +492000 ekin = 18.8855238701042 | erot = 18.4159985148053 | epot = -70.8659731705823 | etot = -33.5644507856728 +493000 ekin = 19.2395352567771 | erot = 18.728264479211 | epot = -71.5322505229547 | etot = -33.5644507869666 +494000 ekin = 19.5921246703129 | erot = 19.0689157919769 | epot = -72.2254912502075 | etot = -33.5644507879177 +495000 ekin = 19.0728202099565 | erot = 18.9158482412593 | epot = -71.5531189784044 | etot = -33.5644505271886 +496000 ekin = 19.8797920560791 | erot = 18.7380967908761 | epot = -72.1823393790591 | etot = -33.564450532104 +497000 ekin = 21.3129327568523 | erot = 19.22085969099 | epot = -74.0982428020236 | etot = -33.5644503541812 +498000 ekin = 21.3264694813384 | erot = 19.7980335585312 | epot = -74.6889533938341 | etot = -33.5644503539645 +499000 ekin = 21.2778907743885 | erot = 20.4793064457547 | epot = -75.3216475744249 | etot = -33.5644503542817 +500000 ekin = 21.1661916284258 | erot = 21.258178122324 | epot = -75.9888201058597 | etot = -33.5644503551099 +501000 ekin = 20.9926825376647 | erot = 22.1178388254974 | epot = -76.6749717196181 | etot = -33.564450356456 +502000 ekin = 20.7610606942179 | erot = 23.0317414652511 | epot = -77.3572525175369 | etot = -33.5644503580679 +503000 ekin = 20.4798770188891 | erot = 23.9650377706427 | epot = -78.0093651496444 | etot = -33.5644503601125 +504000 ekin = 20.1546807720134 | erot = 24.8789199644612 | epot = -78.5980510988455 | etot = -33.5644503623709 +505000 ekin = 19.7897861053101 | erot = 25.7326258922808 | epot = -79.0868623624028 | etot = -33.5644503648119 +506000 ekin = 19.3875459003948 | erot = 26.488233736964 | epot = -79.4402300037047 | etot = -33.5644503663459 +507000 ekin = 18.9527707504281 | erot = 27.1161379583516 | epot = -79.6333590755957 | etot = -33.564450366816 +508000 ekin = 18.4930541128453 | erot = 27.6003825989619 | epot = -79.6578870777028 | etot = -33.5644503658955 +509000 ekin = 18.0182547167277 | erot = 27.9414911094103 | epot = -79.5241961902249 | etot = -33.5644503640869 +510000 ekin = 17.523965944791 | erot = 28.1499521522236 | epot = -79.2383684583665 | etot = -33.564450361352 +511000 ekin = 17.0202767589766 | erot = 28.2490270329564 | epot = -78.8337541500052 | etot = -33.5644503580722 +512000 ekin = 16.524571800827 | erot = 28.2698315418588 | epot = -78.3588536975498 | etot = -33.564450354864 +513000 ekin = 16.0539184298501 | erot = 28.2435719404605 | epot = -77.8619407225297 | etot = -33.564450352219 +514000 ekin = 15.622953975357 | erot = 28.1963871949976 | epot = -77.3837915207595 | etot = -33.5644503504049 +515000 ekin = 15.2424792422371 | erot = 28.1464443104744 | epot = -76.953373902264 | etot = -33.5644503495525 +516000 ekin = 14.9188926058558 | erot = 28.1027540351543 | epot = -76.5860969904231 | etot = -33.564450349413 +517000 ekin = 14.6543809153874 | erot = 28.0678237289542 | epot = -76.2866549941532 | etot = -33.5644503498116 +518000 ekin = 14.4476572457691 | erot = 28.0395642673969 | epot = -76.0516718636457 | etot = -33.5644503504797 +519000 ekin = 14.2950490441428 | erot = 28.0138489407524 | epot = -75.8733483360399 | etot = -33.5644503511447 +520000 ekin = 14.1917488338634 | erot = 27.9870813582064 | epot = -75.7432805436532 | etot = -33.5644503515833 +521000 ekin = 14.1329830511805 | erot = 27.9581295476446 | epot = -75.6555629505058 | etot = -33.5644503516806 +522000 ekin = 14.1002586404053 | erot = 27.7732671759151 | epot = -75.4379761959062 | etot = -33.5644503795858 +523000 ekin = 14.1969588162511 | erot = 27.1027118573523 | epot = -74.8641209744559 | etot = -33.5644503008525 +524000 ekin = 14.7378402619219 | erot = 26.6164089140764 | epot = -74.9186994724817 | etot = -33.5644502964834 +525000 ekin = 15.5068672854449 | erot = 26.5883544531684 | epot = -75.6596721109621 | etot = -33.5644503723487 +526000 ekin = 15.8574449977267 | erot = 26.6724957236415 | epot = -76.0943910939928 | etot = -33.5644503726246 +527000 ekin = 16.0112069682283 | erot = 26.7355098948156 | epot = -76.311167236341 | etot = -33.5644503732972 +528000 ekin = 16.1641744090515 | erot = 26.7947978809934 | epot = -76.5234226639649 | etot = -33.5644503739199 +529000 ekin = 16.3159009760756 | erot = 26.8380825379191 | epot = -76.7184338883076 | etot = -33.5644503743128 +530000 ekin = 16.466747721028 | erot = 26.8553312024403 | epot = -76.886529297879 | etot = -33.5644503744108 +531000 ekin = 16.6177352354996 | erot = 26.8400251084993 | epot = -77.022210718254 | etot = -33.564450374255 +532000 ekin = 16.7702150675957 | erot = 26.7891084872752 | epot = -77.1237739287798 | etot = -33.5644503739089 +533000 ekin = 16.9253640366974 | erot = 26.7024973872853 | epot = -77.1923117974439 | etot = -33.5644503734612 +534000 ekin = 17.0836447866564 | erot = 26.5822176528732 | epot = -77.230312812567 | etot = -33.5644503730375 +535000 ekin = 17.2444487915268 | erot = 26.4310079588786 | epot = -77.2399071231478 | etot = -33.5644503727425 +536000 ekin = 17.4060591053815 | erot = 26.2510049057206 | epot = -77.2215143837103 | etot = -33.5644503726081 +537000 ekin = 17.5658991981726 | erot = 26.0431264909246 | epot = -77.1734760616575 | etot = -33.5644503725604 +538000 ekin = 17.7209415436652 | erot = 25.8074441218956 | epot = -77.0928360381795 | etot = -33.5644503726186 +539000 ekin = 17.8681497078889 | erot = 25.5433035299955 | epot = -76.9759036105368 | etot = -33.5644503726524 +540000 ekin = 18.004863156336 | erot = 25.2502517039518 | epot = -76.8195652328856 | etot = -33.5644503725978 +541000 ekin = 18.129064826942 | erot = 24.9288645878186 | epot = -76.6223797871797 | etot = -33.564450372419 +542000 ekin = 18.2395164936781 | erot = 24.5811691616713 | epot = -76.3851360274362 | etot = -33.5644503720867 +543000 ekin = 18.335770007785 | erot = 24.2108468343436 | epot = -76.1110672137948 | etot = -33.5644503716662 +544000 ekin = 18.4180615071781 | erot = 23.8229131244954 | epot = -75.805425002847 | etot = -33.5644503711735 +545000 ekin = 18.4870901297785 | erot = 23.4236993424443 | epot = -75.4752398423761 | etot = -33.5644503701532 +546000 ekin = 18.54361047059 | erot = 23.0232726205026 | epot = -75.1313334608523 | etot = -33.5644503697597 +547000 ekin = 18.5881260725922 | erot = 22.6282216103021 | epot = -74.7807980523833 | etot = -33.564450369489 +548000 ekin = 18.6206521537359 | erot = 22.2431161970553 | epot = -74.4282187197494 | etot = -33.5644503689582 +549000 ekin = 18.6395328550285 | erot = 21.8731131588192 | epot = -74.0770963831711 | etot = -33.5644503693234 +550000 ekin = 18.6420012523706 | erot = 21.5194517196355 | epot = -73.7259033419334 | etot = -33.5644503699273 +551000 ekin = 18.624921029005 | erot = 21.1784779029538 | epot = -73.3678493026868 | etot = -33.564450370728 +552000 ekin = 18.5841928766033 | erot = 20.8452278496576 | epot = -72.9938710978566 | etot = -33.5644503715957 +553000 ekin = 18.5152127054113 | erot = 20.5148731369798 | epot = -72.5945362147189 | etot = -33.5644503723278 +554000 ekin = 18.4136816906652 | erot = 20.1848933332903 | epot = -72.1630253966383 | etot = -33.5644503726828 +555000 ekin = 18.2766906397711 | erot = 19.8574769328349 | epot = -71.6986179450508 | etot = -33.5644503724447 +556000 ekin = 18.1040115045293 | erot = 19.5406874738217 | epot = -71.2091493500419 | etot = -33.5644503716909 +557000 ekin = 17.89923096435 | erot = 19.24972262904 | epot = -70.7134039633246 | etot = -33.5644503699346 +558000 ekin = 17.6705778370294 | erot = 19.0080857255953 | epot = -70.2431139301013 | etot = -33.5644503674766 +559000 ekin = 17.4315653923217 | erot = 18.8444628125886 | epot = -69.8404785693936 | etot = -33.5644503644833 +560000 ekin = 17.2006230343926 | erot = 18.7901643785407 | epot = -69.5552377742619 | etot = -33.5644503613287 +561000 ekin = 16.9995569155364 | erot = 18.8749610240394 | epot = -69.4389682979995 | etot = -33.5644503584237 +562000 ekin = 16.8505251054351 | erot = 19.1232120103355 | epot = -69.5381874720851 | etot = -33.5644503563145 +563000 ekin = 16.771816019379 | erot = 19.5498137338075 | epot = -69.8860801087492 | etot = -33.5644503555627 +564000 ekin = 16.7730284247952 | erot = 20.1561760614947 | epot = -70.4936548432322 | etot = -33.5644503569423 +565000 ekin = 16.8503463811215 | erot = 20.9261148984733 | epot = -71.3409116397428 | etot = -33.564450360148 +566000 ekin = 16.9881817946884 | erot = 21.8252877511548 | epot = -72.3779199111064 | etot = -33.5644503652632 +567000 ekin = 17.1597730186738 | erot = 22.8021750342622 | epot = -73.5263984248048 | etot = -33.5644503718688 +568000 ekin = 17.3309908958581 | erot = 23.7909429899681 | epot = -74.6863842651206 | etot = -33.5644503792944 +569000 ekin = 17.4658946009928 | erot = 24.7167318454134 | epot = -75.7470768330927 | etot = -33.5644503866865 +570000 ekin = 17.5327796649247 | erot = 25.503072445778 | epot = -76.60030250379 | etot = -33.5644503930873 +571000 ekin = 17.5098280193733 | erot = 26.0808668138774 | epot = -77.1551452308085 | etot = -33.5644503975578 +572000 ekin = 17.3896134292035 | erot = 26.3976580233915 | epot = -77.3517218519472 | etot = -33.5644503993522 +573000 ekin = 17.1817696514795 | erot = 26.4252545064828 | epot = -77.1714745560827 | etot = -33.5644503981204 +574000 ekin = 16.91320121502 | erot = 26.1636856783704 | epot = -76.6413372874423 | etot = -33.5644503940519 +575000 ekin = 16.6253831475483 | erot = 25.640183136325 | epot = -75.8300166717811 | etot = -33.5644503879079 +576000 ekin = 16.3805854482806 | erot = 24.9437607565116 | epot = -74.8887965735951 | etot = -33.5644503688028 +577000 ekin = 16.23092958843 | erot = 24.1552332193367 | epot = -73.950613173759 | etot = -33.5644503659923 +578000 ekin = 16.2003426787873 | erot = 23.2996785345128 | epot = -73.0644715773449 | etot = -33.5644503640447 +579000 ekin = 16.298393825657 | erot = 22.4032685645682 | epot = -72.2661127534473 | etot = -33.5644503632221 +580000 ekin = 16.5164282813868 | erot = 21.4889399507426 | epot = -71.569818597847 | etot = -33.5644503657176 +581000 ekin = 16.829413172556 | erot = 20.5770732256226 | epot = -70.9709367637454 | etot = -33.5644503655668 +582000 ekin = 17.2014342862117 | erot = 19.7085617425621 | epot = -70.4744463946194 | etot = -33.5644503658456 +583000 ekin = 17.5894541375884 | erot = 18.925166774833 | epot = -70.0790712785306 | etot = -33.5644503661092 +584000 ekin = 17.9521233668095 | erot = 18.2657373647565 | epot = -69.7823110976562 | etot = -33.5644503660902 +585000 ekin = 18.2577014581518 | erot = 17.762756656003 | epot = -69.5849084798605 | etot = -33.5644503657057 +586000 ekin = 18.48903732181 | erot = 17.4391816026807 | epot = -69.4926692894528 | etot = -33.5644503649621 +587000 ekin = 18.6451700995223 | erot = 17.3070654480135 | epot = -69.5166859114209 | etot = -33.5644503638852 +588000 ekin = 18.7400423387256 | erot = 17.3682960794961 | epot = -69.6727887807878 | etot = -33.5644503625662 +589000 ekin = 18.7988289994632 | erot = 17.6163757903472 | epot = -69.9796551510921 | etot = -33.5644503612817 +590000 ekin = 18.8521852510563 | erot = 18.03770774159 | epot = -70.4543433531448 | etot = -33.5644503604985 +591000 ekin = 18.9335216732476 | erot = 18.6145318736687 | epot = -71.1125039063923 | etot = -33.564450359476 +592000 ekin = 19.0736372364623 | erot = 19.3273958984734 | epot = -71.9654834953563 | etot = -33.5644503604206 +593000 ekin = 19.2836835994718 | erot = 20.1464047122411 | epot = -72.9945386745438 | etot = -33.5644503628309 +594000 ekin = 19.5596584178685 | erot = 21.034123237208 | epot = -74.1582320215033 | etot = -33.5644503664268 +595000 ekin = 19.8847224284612 | erot = 21.9477887873151 | epot = -75.3969615864514 | etot = -33.5644503706751 +596000 ekin = 20.2229995975395 | erot = 22.8321032475601 | epot = -76.6195532302897 | etot = -33.56445038519 +597000 ekin = 20.5134057742179 | erot = 23.6125551256778 | epot = -77.6904112894541 | etot = -33.5644503895585 +598000 ekin = 20.7238255182392 | erot = 24.2466753984176 | epot = -78.5349513088604 | etot = -33.5644503922037 +599000 ekin = 20.8326105236303 | erot = 24.7094660554427 | epot = -79.1065269720019 | etot = -33.5644503929288 +600000 ekin = 20.828192883276 | erot = 24.9942677722285 | epot = -79.3869110474472 | etot = -33.5644503919427 +601000 ekin = 20.7081769096798 | erot = 25.11085155755 | epot = -79.3834788569396 | etot = -33.5644503897098 +602000 ekin = 20.4770754640505 | erot = 25.0812117058382 | epot = -79.1227375566785 | etot = -33.5644503867898 +603000 ekin = 20.1436196141802 | erot = 24.9343592764579 | epot = -78.6424292743164 | etot = -33.5644503836784 +604000 ekin = 19.7184185863195 | erot = 24.7015463486128 | epot = -77.9844153156502 | etot = -33.564450380718 +605000 ekin = 19.2123955082262 | erot = 24.4128183898753 | epot = -77.1896642761826 | etot = -33.5644503780811 +606000 ekin = 18.6360571566313 | erot = 24.0951290260324 | epot = -76.2956365584618 | etot = -33.5644503757982 +607000 ekin = 17.9994317314224 | erot = 23.7717793956126 | epot = -75.3356615008433 | etot = -33.5644503738083 +608000 ekin = 17.3124228754604 | erot = 23.4627525846719 | epot = -74.3396258321416 | etot = -33.5644503720093 +609000 ekin = 16.5853412867629 | erot = 23.1855122472229 | epot = -73.3353039042776 | etot = -33.5644503702918 +610000 ekin = 15.8294285553984 | erot = 22.9559130653051 | epot = -72.3497919892683 | etot = -33.5644503685648 +611000 ekin = 15.0572484571768 | erot = 22.7889597199825 | epot = -71.4106585439383 | etot = -33.564450366779 +612000 ekin = 14.2829782528012 | erot = 22.6991649591093 | epot = -70.5465935768327 | etot = -33.5644503649222 +613000 ekin = 13.5233158611292 | erot = 22.7018063026035 | epot = -69.7895725256479 | etot = -33.5644503619153 +614000 ekin = 12.7974443556917 | erot = 22.8128628316047 | epot = -69.1747575476346 | etot = -33.5644503603383 +615000 ekin = 12.1222485232213 | erot = 23.0409824252133 | epot = -68.7276813075076 | etot = -33.564450359073 +616000 ekin = 11.5143476718002 | erot = 23.3894333501644 | epot = -68.4682313804871 | etot = -33.5644503585225 +617000 ekin = 10.9895105321831 | erot = 23.8529820636908 | epot = -68.4069429545483 | etot = -33.5644503586744 +618000 ekin = 10.5621427379082 | erot = 24.4166592376929 | epot = -68.5432523353739 | etot = -33.5644503597728 +619000 ekin = 10.2447233168846 | erot = 25.0539361238965 | epot = -68.8631098026496 | etot = -33.5644503618684 +620000 ekin = 10.0473729681852 | erot = 25.726395813846 | epot = -69.3382191468432 | etot = -33.564450364812 +621000 ekin = 9.97770919335943 | erot = 26.3860294543558 | epot = -69.9281890159394 | etot = -33.5644503682242 +622000 ekin = 10.0410058293406 | erot = 26.9805251338807 | epot = -70.5859813347549 | etot = -33.5644503715336 +623000 ekin = 10.2405907646719 | erot = 27.4608678071822 | epot = -71.2659089459993 | etot = -33.5644503741453 +624000 ekin = 10.5781077609575 | erot = 27.789174960007 | epot = -71.9317330966645 | etot = -33.5644503757 +625000 ekin = 11.0534790497405 | erot = 27.9443540028375 | epot = -72.5622834286287 | etot = -33.5644503760506 +626000 ekin = 11.6650239614417 | erot = 27.9236660631623 | epot = -73.1531404000459 | etot = -33.5644503754418 +627000 ekin = 12.4090657081618 | erot = 27.7401487508296 | epot = -73.713664833205 | etot = -33.5644503742135 +628000 ekin = 13.2797303336247 | erot = 27.4180442690277 | epot = -74.2622249753901 | etot = -33.5644503727378 +629000 ekin = 14.2227247808597 | erot = 26.9288523652634 | epot = -74.7160277925057 | etot = -33.5644506463826 +630000 ekin = 14.6371369646358 | erot = 25.6849986217032 | epot = -73.8865860618273 | etot = -33.5644504754884 +631000 ekin = 15.1932748232492 | erot = 24.8015291118369 | epot = -73.5592542921839 | etot = -33.5644503570978 +632000 ekin = 16.5842231811831 | erot = 25.1927867337753 | epot = -75.3414603985266 | etot = -33.5644504835681 +633000 ekin = 18.1129981057209 | erot = 25.8399990860739 | epot = -77.5174478422231 | etot = -33.5644506504283 +634000 ekin = 19.1483265833795 | erot = 25.7387528538212 | epot = -78.4515299869786 | etot = -33.5644505497779 +635000 ekin = 20.1638306083842 | erot = 25.6154971451023 | epot = -79.3437783074232 | etot = -33.5644505539367 +636000 ekin = 21.1529452192774 | erot = 25.4927802227977 | epot = -80.210176001065 | etot = -33.5644505589899 +637000 ekin = 22.0768404119804 | erot = 25.3376757556836 | epot = -80.9789667313978 | etot = -33.5644505637338 +638000 ekin = 22.8998086493368 | erot = 25.1175243540521 | epot = -81.581783570336 | etot = -33.5644505669471 +639000 ekin = 23.5958452405688 | erot = 24.8103240278057 | epot = -81.9706198363764 | etot = -33.5644505680019 +640000 ekin = 24.1448393944085 | erot = 24.4104070782069 | epot = -82.1196970406963 | etot = -33.5644505680809 +641000 ekin = 24.5337741515846 | erot = 23.9290519078285 | epot = -82.0272766241422 | etot = -33.5644505647291 +642000 ekin = 24.7698696442131 | erot = 23.3958020420911 | epot = -81.7301222479835 | etot = -33.5644505616793 +643000 ekin = 24.8669267979412 | erot = 22.8392829414695 | epot = -81.2706602981471 | etot = -33.5644505587364 +644000 ekin = 24.8431155053321 | erot = 22.2830723087654 | epot = -80.6906383703371 | etot = -33.5644505562396 +645000 ekin = 24.7193046979064 | erot = 21.7428697630937 | epot = -80.0266250151886 | etot = -33.5644505541885 +646000 ekin = 24.5180931831024 | erot = 21.2270132553 | epot = -79.3095569908572 | etot = -33.5644505524548 +647000 ekin = 24.2628521138149 | erot = 20.7388201346271 | epot = -78.5661227994122 | etot = -33.5644505509702 +648000 ekin = 23.9761808148133 | erot = 20.2787945273933 | epot = -77.8194258919934 | etot = -33.5644505497868 +649000 ekin = 23.6778736566609 | erot = 19.8458221794067 | epot = -77.0881463850653 | etot = -33.5644505489977 +650000 ekin = 23.3831896156548 | erot = 19.4375683305137 | epot = -76.3852084947824 | etot = -33.5644505486139 +651000 ekin = 23.1045251412741 | erot = 19.0455994386574 | epot = -75.7145751292058 | etot = -33.5644505492743 +652000 ekin = 22.8525540925228 | erot = 18.6600582438882 | epot = -75.0770628853385 | etot = -33.5644505489275 +653000 ekin = 22.6343633058236 | erot = 18.2797742485017 | epot = -74.4785881025892 | etot = -33.564450548264 +654000 ekin = 22.4577061635195 | erot = 17.9066943674651 | epot = -73.9288510781073 | etot = -33.5644505471227 +655000 ekin = 22.3323244924946 | erot = 17.5466477594773 | epot = -73.4434227975466 | etot = -33.5644505455747 +656000 ekin = 22.2694639419047 | erot = 17.2090068004228 | epot = -73.0429212862265 | etot = -33.5644505438989 +657000 ekin = 22.2796962966157 | erot = 16.9050137467998 | epot = -72.7491605859738 | etot = -33.5644505425584 +658000 ekin = 22.369639071293 | erot = 16.6447644948982 | epot = -72.5788541082823 | etot = -33.5644505420911 +659000 ekin = 22.5385894789304 | erot = 16.4332539533158 | epot = -72.5362939752044 | etot = -33.5644505429582 +660000 ekin = 22.7761662594052 | erot = 16.2664693850933 | epot = -72.6070861898631 | etot = -33.5644505453646 +661000 ekin = 23.0623022457157 | erot = 16.1290340495213 | epot = -72.7557868419576 | etot = -33.5644505467205 +662000 ekin = 23.3837240382632 | erot = 15.9907831573615 | epot = -72.9389579063317 | etot = -33.564450710707 +663000 ekin = 23.054148007274 | erot = 16.1177804827538 | epot = -72.7363790499092 | etot = -33.5644505598814 +664000 ekin = 22.9781515350229 | erot = 16.5698259294712 | epot = -73.112428112566 | etot = -33.5644506480719 +665000 ekin = 23.3749786895457 | erot = 16.411782739857 | epot = -73.3512119977732 | etot = -33.5644505683704 +666000 ekin = 23.723950183745 | erot = 16.0357448193694 | epot = -73.3241455698056 | etot = -33.5644505666911 +667000 ekin = 24.0215049432174 | erot = 15.6311856367398 | epot = -73.2171411428858 | etot = -33.5644505629285 +668000 ekin = 24.2720292261732 | erot = 15.2431977236565 | epot = -73.0796775091056 | etot = -33.5644505592759 +669000 ekin = 24.4823401830215 | erot = 14.9164487057936 | epot = -72.9632394451725 | etot = -33.5644505563574 +670000 ekin = 24.6591929157758 | erot = 14.6865199575477 | epot = -72.9101634276307 | etot = -33.5644505543073 +671000 ekin = 24.7891522537242 | erot = 14.5781166474215 | epot = -72.9317194571598 | etot = -33.5644505560141 +672000 ekin = 24.8512867490322 | erot = 14.6015183441379 | epot = -73.0172556484841 | etot = -33.564450555314 +673000 ekin = 24.8569569351995 | erot = 14.7562217139438 | epot = -73.1776292037397 | etot = -33.5644505545965 +674000 ekin = 24.8222537578926 | erot = 15.0373554089786 | epot = -73.4240597206982 | etot = -33.564450553827 +675000 ekin = 24.7663204261064 | erot = 15.4372951197778 | epot = -73.7680660991378 | etot = -33.5644505532536 +676000 ekin = 24.7079731413268 | erot = 15.9453732717859 | epot = -74.217796966472 | etot = -33.5644505533592 +677000 ekin = 24.6606038390545 | erot = 16.5455776363011 | epot = -74.7706320301637 | etot = -33.5644505548081 +678000 ekin = 24.6267378751708 | erot = 17.2129758022366 | epot = -75.4041642354332 | etot = -33.5644505580258 +679000 ekin = 24.5940505555973 | erot = 17.9117017671719 | epot = -76.0702028857369 | etot = -33.5644505629677 +680000 ekin = 24.5356055102642 | erot = 18.5957689118677 | epot = -76.6958249909574 | etot = -33.5644505688256 +681000 ekin = 24.4156570901708 | erot = 19.2149559866325 | epot = -77.1950636509461 | etot = -33.5644505741429 +682000 ekin = 24.1989519856416 | erot = 19.7242966851149 | epot = -77.487699248418 | etot = -33.5644505776614 +683000 ekin = 23.8604728484841 | erot = 20.0938581680861 | epot = -77.5187815945976 | etot = -33.5644505780274 +684000 ekin = 23.3975557793202 | erot = 20.3180971821174 | epot = -77.2801035368968 | etot = -33.5644505754592 +685000 ekin = 22.8290459842939 | erot = 20.4129669401602 | epot = -76.8064634953545 | etot = -33.5644505709004 +686000 ekin = 22.1833688830902 | erot = 20.3969948298234 | epot = -76.1448143090756 | etot = -33.564450596162 +687000 ekin = 21.4529188825682 | erot = 20.1567338484389 | epot = -75.1741032961385 | etot = -33.5644505651314 +688000 ekin = 20.8420414150976 | erot = 19.8330340944162 | epot = -74.2395260509536 | etot = -33.5644505414398 +689000 ekin = 20.485045480985 | erot = 19.6177759067974 | epot = -73.667271944758 | etot = -33.5644505569757 +690000 ekin = 20.22367052676 | erot = 19.4736760217004 | epot = -73.2617971257719 | etot = -33.5644505773115 +691000 ekin = 19.9277329716986 | erot = 19.3525548976992 | epot = -72.8447384077161 | etot = -33.5644505383183 +692000 ekin = 19.7615779528863 | erot = 19.3271485942255 | epot = -72.6531770849096 | etot = -33.5644505377978 +693000 ekin = 19.7317397131701 | erot = 19.4147876349782 | epot = -72.7109778869691 | etot = -33.5644505388208 +694000 ekin = 19.8186070325659 | erot = 19.6208277623457 | epot = -73.0038853361764 | etot = -33.5644505412647 +695000 ekin = 19.9894250230478 | erot = 19.941877147877 | epot = -73.4957527156739 | etot = -33.5644505447491 +696000 ekin = 20.2029739943976 | erot = 20.3669312863332 | epot = -74.1343558293723 | etot = -33.5644505486415 +697000 ekin = 20.4154400727664 | erot = 20.880919300581 | epot = -74.8608099257857 | etot = -33.5644505524382 +698000 ekin = 20.5862067302191 | erot = 21.4669039242718 | epot = -75.6175612102066 | etot = -33.5644505557157 +699000 ekin = 20.6825995314592 | erot = 22.1076466744899 | epot = -76.3546967641855 | etot = -33.5644505582364 +700000 ekin = 20.6830084841778 | erot = 22.7863311593422 | epot = -77.0337902034447 | etot = -33.5644505599247 +701000 ekin = 20.578193148326 | erot = 23.4865818235912 | epot = -77.629225532724 | etot = -33.5644505608068 +702000 ekin = 20.3710754301549 | erot = 24.1923776458902 | epot = -78.1279036369795 | etot = -33.5644505609343 +703000 ekin = 20.0753347575173 | erot = 24.888467252762 | epot = -78.528252570647 | etot = -33.5644505603677 +704000 ekin = 19.7130379610838 | erot = 25.5614200023189 | epot = -78.838908522607 | etot = -33.5644505592043 +705000 ekin = 19.3114467602167 | erot = 26.2008176281874 | epot = -79.0767149460512 | etot = -33.564450557647 +706000 ekin = 18.8991937919881 | erot = 26.7996687691974 | epot = -79.2633131172258 | etot = -33.5644505560403 +707000 ekin = 18.5022273016031 | erot = 27.3532672566161 | epot = -79.4199451130548 | etot = -33.5644505548355 +708000 ekin = 18.1401729300363 | erot = 27.8564306963449 | epot = -79.5610541808569 | etot = -33.5644505544757 +709000 ekin = 17.8234464200403 | erot = 28.2999901805008 | epot = -79.6878871558114 | etot = -33.5644505552703 +710000 ekin = 17.5523632022352 | erot = 28.66784646393 | epot = -79.7846602233792 | etot = -33.564450557214 +711000 ekin = 17.319410981167 | erot = 28.9359249877842 | epot = -79.8197865289555 | etot = -33.5644505600043 +712000 ekin = 17.1112174759792 | erot = 29.0741670939005 | epot = -79.7498351329345 | etot = -33.5644505630547 +713000 ekin = 16.9121266207384 | erot = 29.0513180252372 | epot = -79.5278952115921 | etot = -33.5644505656165 +714000 ekin = 16.7079630671362 | erot = 28.8416092685853 | epot = -79.1140229027166 | etot = -33.564450566995 +715000 ekin = 16.4890214415111 | erot = 28.4313561606375 | epot = -78.4848281689488 | etot = -33.5644505668002 +716000 ekin = 16.2513970083694 | erot = 27.8230898675347 | epot = -77.6389374409925 | etot = -33.5644505650884 +717000 ekin = 15.9963403731169 | erot = 27.0356716312561 | epot = -76.5964625666635 | etot = -33.5644505622904 +718000 ekin = 15.7361303250895 | erot = 26.1105494914754 | epot = -75.4111303728763 | etot = -33.5644505563113 +719000 ekin = 15.4991442332756 | erot = 25.1078869435359 | epot = -74.1714817315667 | etot = -33.5644505547552 +720000 ekin = 15.2869109984327 | erot = 24.051118277072 | epot = -72.9024798285824 | etot = -33.5644505530778 +721000 ekin = 15.0983958368563 | erot = 22.9636187921636 | epot = -71.6264651803974 | etot = -33.5644505513775 +722000 ekin = 14.9325120658119 | erot = 21.8688846316655 | epot = -70.3658472497603 | etot = -33.5644505522828 +723000 ekin = 14.7807572560571 | erot = 20.783177409075 | epot = -69.1283852152817 | etot = -33.5644505501496 +724000 ekin = 14.6422909698242 | erot = 19.7295658973655 | epot = -67.9363074154255 | etot = -33.5644505482357 +725000 ekin = 14.5216204992091 | erot = 18.7315290225185 | epot = -66.8176000682293 | etot = -33.5644505465018 +726000 ekin = 14.4243651447271 | erot = 17.8092496646936 | epot = -65.7980653543268 | etot = -33.5644505449061 +727000 ekin = 14.3569475465798 | erot = 16.9804196385917 | epot = -64.9018177285995 | etot = -33.564450543428 +728000 ekin = 14.2536930559593 | erot = 16.2469828282715 | epot = -64.0651265345919 | etot = -33.5644506503612 +729000 ekin = 13.8457257235901 | erot = 15.9222518581098 | epot = -63.3324280824188 | etot = -33.5644505007189 +730000 ekin = 14.0260810331572 | erot = 15.9641149780232 | epot = -63.5546467085729 | etot = -33.5644506973925 +731000 ekin = 14.2598526174267 | erot = 15.8407237779026 | epot = -63.6650270928699 | etot = -33.5644506975406 +732000 ekin = 14.5606957082 | erot = 15.8547631025675 | epot = -63.9799095095013 | etot = -33.5644506987338 +733000 ekin = 14.9193813420873 | erot = 16.0002143198209 | epot = -64.4840463630918 | etot = -33.5644507011835 +734000 ekin = 15.3191392217664 | erot = 16.2611439998487 | epot = -65.1447339265492 | etot = -33.5644507049341 +735000 ekin = 15.7356018991576 | erot = 16.6113471097583 | epot = -65.9113997186633 | etot = -33.5644507097475 +736000 ekin = 16.1415246377564 | erot = 17.0234641328674 | epot = -66.7294394793124 | etot = -33.5644507086886 +737000 ekin = 16.5186056071986 | erot = 17.4895868028313 | epot = -67.5726431223686 | etot = -33.5644507123387 +738000 ekin = 16.8458492085384 | erot = 17.9860152350135 | epot = -68.396315158488 | etot = -33.5644507149361 +739000 ekin = 17.1101498629012 | erot = 18.4929848437288 | epot = -69.167585422606 | etot = -33.5644507159759 +740000 ekin = 17.3014321651814 | erot = 18.9830167810243 | epot = -69.8488996784293 | etot = -33.5644507322236 +741000 ekin = 17.386590010487 | erot = 19.3806296469325 | epot = -70.3316703890898 | etot = -33.5644507316703 +742000 ekin = 17.3696644696972 | erot = 19.6766235531722 | epot = -70.6107387526117 | etot = -33.5644507297423 +743000 ekin = 17.2668900413887 | erot = 19.8790967523848 | epot = -70.7104375210217 | etot = -33.5644507272482 +744000 ekin = 17.0976280278394 | erot = 20.0010316352814 | epot = -70.6631103878251 | etot = -33.5644507247043 +745000 ekin = 16.8806625291024 | erot = 20.057055059626 | epot = -70.5021683110215 | etot = -33.5644507222932 +746000 ekin = 16.6327129002015 | erot = 20.0624105110988 | epot = -70.2595741313054 | etot = -33.5644507200051 +747000 ekin = 16.3685004950096 | erot = 20.033016856487 | epot = -69.9659680692887 | etot = -33.5644507177921 +748000 ekin = 16.1014103999543 | erot = 19.9854814659263 | epot = -69.6513425815366 | etot = -33.564450715656 +749000 ekin = 15.8440980133595 | erot = 19.9365592321122 | epot = -69.345107959121 | etot = -33.5644507136493 +750000 ekin = 15.6090531913871 | erot = 19.903896348463 | epot = -69.0774002509923 | etot = -33.5644507111422 +751000 ekin = 15.408391615066 | erot = 19.9047162348154 | epot = -68.8775585596421 | etot = -33.5644507097607 +752000 ekin = 15.2531866583631 | erot = 19.9485427704181 | epot = -68.7661801374899 | etot = -33.5644507087087 +753000 ekin = 15.1543901558436 | erot = 20.0407526996777 | epot = -68.7595935635481 | etot = -33.5644507080268 +754000 ekin = 15.1228286565093 | erot = 20.1821712344388 | epot = -68.8694505987027 | etot = -33.5644507077546 +755000 ekin = 15.1688994236201 | erot = 20.3687544760721 | epot = -69.1021046076738 | etot = -33.5644507079815 +756000 ekin = 15.3014995511365 | erot = 20.5913112901341 | epot = -69.4572615501853 | etot = -33.5644507089146 +757000 ekin = 15.5255754908458 | erot = 20.8349492485987 | epot = -69.9249754503695 | etot = -33.564450710925 +758000 ekin = 15.8381446956662 | erot = 21.0780442729328 | epot = -70.4806396830074 | etot = -33.5644507144084 +759000 ekin = 16.2241238949829 | erot = 21.291351107698 | epot = -71.0799257220707 | etot = -33.5644507193898 +760000 ekin = 16.6551901643007 | erot = 21.4392176816081 | epot = -71.6588585709879 | etot = -33.5644507250792 +761000 ekin = 17.0950183929184 | erot = 21.4853061130269 | epot = -72.1447752357869 | etot = -33.5644507298415 +762000 ekin = 17.5106763995147 | erot = 21.4029539273073 | epot = -72.4780810587706 | etot = -33.5644507319486 +763000 ekin = 17.8846255668858 | erot = 21.185914549962 | epot = -72.6349908475012 | etot = -33.5644507306534 +764000 ekin = 18.2201199371193 | erot = 20.8529192973068 | epot = -72.6374899610343 | etot = -33.5644507266082 +765000 ekin = 18.5372583928787 | erot = 20.4430950204984 | epot = -72.544804134769 | etot = -33.564450721392 +766000 ekin = 18.86309963268 | erot = 20.0050052471612 | epot = -72.4325555962364 | etot = -33.5644507163952 +767000 ekin = 19.2212066783145 | erot = 19.5864803417602 | epot = -72.3721377327923 | etot = -33.5644507127176 +768000 ekin = 19.6245116668901 | erot = 19.2265552432954 | epot = -72.4155176210351 | etot = -33.5644507108497 +769000 ekin = 20.0721792306237 | erot = 18.9509745495803 | epot = -72.5876044911024 | etot = -33.5644507108984 +770000 ekin = 20.5498085990298 | erot = 18.7702787055214 | epot = -72.884538017272 | etot = -33.5644507127209 +771000 ekin = 21.0321028839958 | erot = 18.679435439756 | epot = -73.2759890396338 | etot = -33.5644507158821 +772000 ekin = 21.4851799397904 | erot = 18.6615620363116 | epot = -73.7111926963688 | etot = -33.5644507202668 +773000 ekin = 21.8752230439093 | erot = 18.6848228542269 | epot = -74.1244966228291 | etot = -33.5644507246929 +774000 ekin = 22.1763496427708 | erot = 18.7081814097347 | epot = -74.4489817807521 | etot = -33.5644507282467 +775000 ekin = 22.3745717791238 | erot = 18.6931201232722 | epot = -74.6321426323703 | etot = -33.5644507299744 +776000 ekin = 22.4709552224375 | erot = 18.6135457350496 | epot = -74.648951686955 | etot = -33.564450729468 +777000 ekin = 22.4798367585086 | erot = 18.4639882108411 | epot = -74.5082756956863 | etot = -33.5644507263366 +778000 ekin = 22.4355420339161 | erot = 18.2585534539139 | epot = -74.2585462089044 | etot = -33.5644507210745 +779000 ekin = 22.3843529355789 | erot = 18.0309205308365 | epot = -73.9797241813393 | etot = -33.5644507149239 +780000 ekin = 22.3744386445496 | erot = 17.8258066816941 | epot = -73.7646960358077 | etot = -33.5644507095641 +781000 ekin = 22.1317599829093 | erot = 17.6891439214798 | epot = -73.3853547353444 | etot = -33.5644508309553 +782000 ekin = 21.1592753937775 | erot = 17.9407979297457 | epot = -72.6645240432862 | etot = -33.564450719763 +783000 ekin = 20.4598020812476 | erot = 19.0285770550549 | epot = -73.052829858984 | etot = -33.5644507226814 +784000 ekin = 20.5205611486876 | erot = 20.4251816834892 | epot = -74.5101936712772 | etot = -33.5644508391004 +785000 ekin = 20.9642653572837 | erot = 20.9633174771005 | epot = -75.4920336619114 | etot = -33.5644508275272 +786000 ekin = 21.4400765968759 | erot = 21.061583090539 | epot = -76.0661105191519 | etot = -33.5644508317371 +787000 ekin = 21.8830668853208 | erot = 21.0574506776045 | epot = -76.5049683963306 | etot = -33.5644508334054 +788000 ekin = 22.2673243737814 | erot = 20.9464326031856 | epot = -76.7782078095427 | etot = -33.5644508325756 +789000 ekin = 22.5826671465141 | erot = 20.7432248255376 | epot = -76.8903428020209 | etot = -33.5644508299692 +790000 ekin = 22.8323066866154 | erot = 20.4741989828028 | epot = -76.8709564960782 | etot = -33.56445082666 +791000 ekin = 23.0272356221831 | erot = 20.1684029992233 | epot = -76.7600894450125 | etot = -33.5644508236061 +792000 ekin = 23.1800436940963 | erot = 19.8507212176288 | epot = -76.5952157330443 | etot = -33.5644508213191 +793000 ekin = 23.300603133044 | erot = 19.5391467337423 | epot = -76.404200686658 | etot = -33.5644508198717 +794000 ekin = 23.3943971223733 | erot = 19.2453890910844 | epot = -76.2042370325532 | etot = -33.5644508190955 +795000 ekin = 23.4629811579683 | erot = 18.9772359492812 | epot = -76.0046679259086 | etot = -33.5644508186592 +796000 ekin = 23.5050545285291 | erot = 18.7401074031681 | epot = -75.8096127503046 | etot = -33.5644508186073 +797000 ekin = 23.5179235663088 | erot = 18.5376020828532 | epot = -75.6199764678595 | etot = -33.5644508186975 +798000 ekin = 23.4993095514253 | erot = 18.3721088645044 | epot = -75.4358692347521 | etot = -33.5644508188224 +799000 ekin = 23.4489395597834 | erot = 18.2446734411486 | epot = -75.258063819795 | etot = -33.564450818863 +800000 ekin = 23.3700597315759 | erot = 18.1549836094423 | epot = -75.0894941596996 | etot = -33.5644508186813 +801000 ekin = 23.2706429321765 | erot = 18.1018392066988 | epot = -74.9369329570152 | etot = -33.5644508181399 +802000 ekin = 23.1638659253445 | erot = 18.0841621417591 | epot = -74.8124788842758 | etot = -33.5644508171722 +803000 ekin = 23.0673439652931 | erot = 18.1021655927045 | epot = -74.7339603738614 | etot = -33.5644508158639 +804000 ekin = 23.0007989401313 | erot = 18.1579717421609 | epot = -74.7232214967841 | etot = -33.564450814492 +805000 ekin = 22.9823371371263 | erot = 18.2549251648251 | epot = -74.8017131154778 | etot = -33.5644508135264 +806000 ekin = 23.0241641619703 | erot = 18.3954330766867 | epot = -74.984048052 | etot = -33.5644508133431 +807000 ekin = 23.1289646264206 | erot = 18.5785443252248 | epot = -75.2719597659602 | etot = -33.5644508143147 +808000 ekin = 23.2881607697434 | erot = 18.7969609309069 | epot = -75.6495725171493 | etot = -33.5644508164989 +809000 ekin = 23.4826910126068 | erot = 19.0356597574091 | epot = -76.0828015896723 | etot = -33.5644508196564 +810000 ekin = 23.6859311917307 | erot = 19.2727961935001 | epot = -76.5231782085194 | etot = -33.5644508232885 +811000 ekin = 23.8683330193095 | erot = 19.4824424681752 | epot = -76.9152263142569 | etot = -33.5644508267723 +812000 ekin = 24.0021280336694 | erot = 19.6390320771543 | epot = -77.2056109397628 | etot = -33.5644508289391 +813000 ekin = 24.0705831548813 | erot = 19.7220219145477 | epot = -77.3570559007636 | etot = -33.5644508313346 +814000 ekin = 24.0556011517812 | erot = 19.7197957998033 | epot = -77.3398477836966 | etot = -33.5644508321121 +815000 ekin = 23.9426529222313 | erot = 19.6314238633418 | epot = -77.1385276168128 | etot = -33.5644508312396 +816000 ekin = 23.731133693213 | erot = 19.466072036005 | epot = -76.7616565581624 | etot = -33.5644508289444 +817000 ekin = 23.4336685350294 | erot = 19.2405112303572 | epot = -76.2386305910159 | etot = -33.5644508256293 +818000 ekin = 23.0739945646645 | erot = 18.9755381783867 | epot = -75.6139835648237 | etot = -33.5644508217725 +819000 ekin = 22.6837324026765 | erot = 18.6923648026043 | epot = -74.9405480232895 | etot = -33.5644508180087 +820000 ekin = 22.2835291279714 | erot = 18.4096381976571 | epot = -74.2576181415066 | etot = -33.5644508158781 +821000 ekin = 21.8822278938176 | erot = 18.141291498877 | epot = -73.5879702071845 | etot = -33.5644508144899 +822000 ekin = 21.4884880533111 | erot = 17.8956786276998 | epot = -72.9486174948433 | etot = -33.5644508138324 +823000 ekin = 21.1064787927768 | erot = 17.6755757474125 | epot = -72.3465053539623 | etot = -33.564450813773 +824000 ekin = 20.7370980701816 | erot = 17.4789023716297 | epot = -71.7804512559058 | etot = -33.5644508140945 +825000 ekin = 20.3797998929284 | erot = 17.3000855940531 | epot = -71.2443363015056 | etot = -33.5644508145241 +826000 ekin = 20.0346218856065 | erot = 17.1319532523354 | epot = -70.7310259527282 | etot = -33.5644508147862 +827000 ekin = 19.7039740663547 | erot = 16.9679189158217 | epot = -70.2363437968243 | etot = -33.5644508146479 +828000 ekin = 19.3938011099896 | erot = 16.8040573647366 | epot = -69.7623092887102 | etot = -33.5644508139841 +829000 ekin = 19.1138486595862 | erot = 16.6405709737945 | epot = -69.3188704461918 | etot = -33.5644508128111 +830000 ekin = 18.8769326813353 | erot = 16.4822215963422 | epot = -68.9236050889638 | etot = -33.5644508112863 +831000 ekin = 18.697311774337 | erot = 16.3375582362052 | epot = -68.5993208202243 | etot = -33.5644508096821 +832000 ekin = 18.5884699042913 | erot = 16.2171194616771 | epot = -68.3700401742869 | etot = -33.5644508083185 +833000 ekin = 18.5607795988464 | erot = 16.131079329091 | epot = -68.2563097354189 | etot = -33.5644508074815 +834000 ekin = 18.6195655893721 | erot = 16.0869173655938 | epot = -68.2709337623352 | etot = -33.5644508073693 +835000 ekin = 18.7639745681618 | erot = 16.0875916783619 | epot = -68.4160170545793 | etot = -33.5644508080557 +836000 ekin = 18.9868442891856 | erot = 16.130519235032 | epot = -68.6818143337116 | etot = -33.5644508094941 +837000 ekin = 19.2754657692627 | erot = 16.207438470387 | epot = -69.0473550511925 | etot = -33.5644508115428 +838000 ekin = 19.6129197642166 | erot = 16.3051003168942 | epot = -69.4824708951133 | etot = -33.5644508140025 +839000 ekin = 19.9795904915988 | erot = 16.4066729969167 | epot = -69.9507143051619 | etot = -33.5644508166465 +840000 ekin = 20.3545159452212 | erot = 16.4936833341199 | epot = -70.4126500985958 | etot = -33.5644508192548 +841000 ekin = 20.7164052641964 | erot = 16.548246927735 | epot = -70.829103013567 | etot = -33.5644508216356 +842000 ekin = 21.0443277173709 | erot = 16.5552492658878 | epot = -71.1640278069013 | etot = -33.5644508236425 +843000 ekin = 21.3182343501173 | erot = 16.504098715485 | epot = -71.3867838907757 | etot = -33.5644508251735 +844000 ekin = 21.5195641371082 | erot = 16.3898128616543 | epot = -71.4738278249128 | etot = -33.5644508261503 +845000 ekin = 21.6321888572324 | erot = 16.2134453017857 | epot = -71.4100849855142 | etot = -33.5644508264961 +846000 ekin = 21.6437998337389 | erot = 15.9820204440426 | epot = -71.1902711039102 | etot = -33.5644508261287 +847000 ekin = 21.5475782511098 | erot = 15.7081282908899 | epot = -70.8201573669942 | etot = -33.5644508249945 +848000 ekin = 21.3436927799336 | erot = 15.4091281568063 | epot = -70.3172717598687 | etot = -33.5644508231288 +849000 ekin = 21.040018068204 | erot = 15.1057456387123 | epot = -69.7102145276103 | etot = -33.564450820694 +850000 ekin = 20.6516241479064 | erot = 14.8199821289072 | epot = -69.0360570947859 | etot = -33.5644508179724 +851000 ekin = 20.1989966769928 | erot = 14.5725796445398 | epot = -68.3360271368306 | etot = -33.5644508152979 +852000 ekin = 19.7054052282539 | erot = 14.3805531694316 | epot = -67.6504092106676 | etot = -33.5644508129822 +853000 ekin = 19.1940724659069 | erot = 14.2553081918317 | epot = -67.013831468985 | etot = -33.5644508112464 +854000 ekin = 18.685752406539 | erot = 14.2015963027567 | epot = -66.4517995195066 | etot = -33.5644508102108 +855000 ekin = 18.1970763793973 | erot = 14.217263432367 | epot = -65.9787906216679 | etot = -33.5644508099036 +856000 ekin = 17.7397499755394 | erot = 14.293605095631 | epot = -65.597805881444 | etot = -33.5644508102736 +857000 ekin = 17.3205057828376 | erot = 14.4162007415788 | epot = -65.3011573356223 | etot = -33.5644508112059 +858000 ekin = 16.9416544321828 | erot = 14.5662556892476 | epot = -65.0723609339437 | etot = -33.5644508125133 +859000 ekin = 16.6020780530239 | erot = 14.7225727582617 | epot = -64.8891016252306 | etot = -33.5644508139451 +860000 ekin = 16.2985125202782 | erot = 14.8641879511938 | epot = -64.7271512866837 | etot = -33.5644508152118 +861000 ekin = 16.0269335804234 | erot = 14.9734306247742 | epot = -64.5648150212404 | etot = -33.5644508160429 +862000 ekin = 15.7838145531257 | erot = 15.0388248710163 | epot = -64.3870902403884 | etot = -33.5644508162464 +863000 ekin = 15.5670277438764 | erot = 15.0570871966147 | epot = -64.1885657562588 | etot = -33.5644508157676 +864000 ekin = 15.3762443300744 | erot = 15.0336448974535 | epot = -63.9743400422222 | etot = -33.5644508146943 +865000 ekin = 15.2131876579387 | erot = 14.9816007216251 | epot = -63.7592391926681 | etot = -33.5644508131043 +866000 ekin = 15.0809818320607 | erot = 14.9194629923979 | epot = -63.5648956359166 | etot = -33.5644508114581 +867000 ekin = 14.9827726531226 | erot = 14.8683323185733 | epot = -63.4155557815486 | etot = -33.5644508098527 +868000 ekin = 14.9218011269598 | erot = 14.8493296883198 | epot = -63.3355816237487 | etot = -33.5644508084691 +869000 ekin = 14.9010185138682 | erot = 14.8813222897364 | epot = -63.3467916110622 | etot = -33.5644508074576 +870000 ekin = 14.9227801778206 | erot = 14.9789108530707 | epot = -63.4661418378863 | etot = -33.5644508069951 +871000 ekin = 14.9884139368942 | erot = 15.1503817706812 | epot = -63.703246514838 | etot = -33.5644508072627 +872000 ekin = 15.0976914328012 | erot = 15.3955923521635 | epot = -64.0577345933959 | etot = -33.5644508084312 +873000 ekin = 15.2480781394194 | erot = 15.7042636320403 | epot = -64.5167925820518 | etot = -33.5644508105921 +874000 ekin = 15.4340038880574 | erot = 16.055356092982 | epot = -65.053810794677 | etot = -33.5644508136376 +875000 ekin = 15.6465534583829 | erot = 16.4187317020441 | epot = -65.6297359776216 | etot = -33.5644508171946 +876000 ekin = 15.8739222035519 | erot = 16.7595446910416 | epot = -66.1979177152847 | etot = -33.5644508206912 +877000 ekin = 16.1027155819911 | erot = 17.0444943473801 | epot = -66.7116607529112 | etot = -33.5644508235401 +878000 ekin = 16.319791048708 | erot = 17.2478151737007 | epot = -67.1320570477561 | etot = -33.5644508253474 +879000 ekin = 16.513852143331 | erot = 17.3548092235238 | epot = -67.4331121929392 | etot = -33.5644508260845 +880000 ekin = 16.6772706666643 | erot = 17.3624918756169 | epot = -67.6042133678519 | etot = -33.5644508255706 +881000 ekin = 16.8080553843206 | erot = 17.2784522473064 | epot = -67.6509584556495 | etot = -33.5644508240226 +882000 ekin = 16.9100399156744 | erot = 17.1190222525855 | epot = -67.5935129898763 | etot = -33.5644508216164 +883000 ekin = 16.9925722017344 | erot = 16.9073416710475 | epot = -67.4643646914728 | etot = -33.5644508186909 +884000 ekin = 17.0687034106809 | erot = 16.6704808404549 | epot = -67.3036350669103 | etot = -33.5644508157744 +885000 ekin = 17.1519974231529 | erot = 16.4352378856248 | epot = -67.1516861222243 | etot = -33.5644508134466 +886000 ekin = 17.2529390407585 | erot = 16.2234313547558 | epot = -67.0408212076545 | etot = -33.5644508121402 +887000 ekin = 17.3762921647762 | erot = 16.0482363412789 | epot = -66.9889793180409 | etot = -33.5644508119859 +888000 ekin = 17.520362098505 | erot = 15.9127130226943 | epot = -66.9975259340197 | etot = -33.5644508128205 +889000 ekin = 17.6781644467692 | erot = 15.8105908148255 | epot = -67.053206075905 | etot = -33.5644508143103 +890000 ekin = 17.8397117367786 | erot = 15.7285450848103 | epot = -67.1327076370755 | etot = -33.5644508154865 +891000 ekin = 17.9946822418325 | erot = 15.6526652214473 | epot = -67.2117982809621 | etot = -33.5644508176823 +892000 ekin = 18.1331274177217 | erot = 15.563184660984 | epot = -67.2607628981432 | etot = -33.5644508194375 +893000 ekin = 18.2472194998205 | erot = 15.4391901295465 | epot = -67.2508604500035 | etot = -33.5644508206365 +894000 ekin = 18.3321686671843 | erot = 15.2648175339455 | epot = -67.1614370222908 | etot = -33.564450821161 +895000 ekin = 18.3862908814765 | erot = 15.0310128841995 | epot = -66.9817545866243 | etot = -33.5644508209484 +896000 ekin = 18.4109116210726 | erot = 14.7366844097439 | epot = -66.7120468508501 | etot = -33.5644508200336 +897000 ekin = 18.4100490066795 | erot = 14.3885926448155 | epot = -66.3630924700693 | etot = -33.5644508185744 +898000 ekin = 18.3898281685202 | erot = 13.9998000563491 | epot = -65.9540790416773 | etot = -33.5644508168081 +899000 ekin = 18.3577139299705 | erot = 13.5871378088075 | epot = -65.509302553754 | etot = -33.564450814976 +900000 ekin = 18.3217786311141 | erot = 13.1685630404219 | epot = -65.054792484781 | etot = -33.5644508132449 +901000 ekin = 18.2902589942974 | erot = 12.7612484276711 | epot = -64.6159582336337 | etot = -33.5644508116652 +902000 ekin = 18.2715810710039 | erot = 12.3808553804282 | epot = -64.2168872615955 | etot = -33.5644508101635 +903000 ekin = 18.2748902577742 | erot = 12.04197991098 | epot = -63.8813209773376 | etot = -33.5644508085834 +904000 ekin = 18.3109460803817 | erot = 11.7594273506552 | epot = -63.6348242377774 | etot = -33.5644508067406 +905000 ekin = 18.393092548532 | erot = 11.5498594838196 | epot = -63.507402836842 | etot = -33.5644508044905 +906000 ekin = 18.5347341805732 | erot = 11.4295673220289 | epot = -63.5287523075689 | etot = -33.5644508049669 +907000 ekin = 18.7414362397562 | erot = 11.4045037441698 | epot = -63.7103907883216 | etot = -33.5644508043955 +908000 ekin = 19.01948896505 | erot = 11.4807236741048 | epot = -64.064663443761 | etot = -33.5644508046062 +909000 ekin = 19.370061418707 | erot = 11.6589605869467 | epot = -64.5934728113217 | etot = -33.5644508056681 +910000 ekin = 19.788210520863 | erot = 11.9333322638151 | epot = -65.2859935919935 | etot = -33.5644508073154 +911000 ekin = 20.2647618396155 | erot = 12.2921701370539 | epot = -66.1213827858005 | etot = -33.5644508091311 +912000 ekin = 20.7894338917871 | erot = 12.7195983389508 | epot = -67.0734830412077 | etot = -33.5644508104698 +913000 ekin = 21.3541857291101 | erot = 13.1939380946156 | epot = -68.1125746374356 | etot = -33.5644508137099 +914000 ekin = 21.9410171487178 | erot = 13.6876167577927 | epot = -69.1930847244104 | etot = -33.5644508179 +915000 ekin = 22.518884629029 | erot = 14.1693256816077 | epot = -70.252661133485 | etot = -33.5644508228483 +916000 ekin = 23.0495496122886 | erot = 14.6035757293001 | epot = -71.2175761703539 | etot = -33.5644508287652 +917000 ekin = 23.4897289756407 | erot = 14.9539952399446 | epot = -72.0081750488837 | etot = -33.5644508332984 +918000 ekin = 23.793918530387 | erot = 15.1976473317576 | epot = -72.5560167461632 | etot = -33.5644508840185 +919000 ekin = 23.6168045559219 | erot = 15.3655091451681 | epot = -72.546764543126 | etot = -33.564450842036 +920000 ekin = 23.1655316155466 | erot = 15.5814764778541 | epot = -72.3114589043119 | etot = -33.5644508109111 +921000 ekin = 22.8561009763955 | erot = 15.8041631554327 | epot = -72.2247149918464 | etot = -33.5644508600183 +922000 ekin = 22.4406172099256 | erot = 15.7102388759533 | epot = -71.7153069240717 | etot = -33.5644508381928 +923000 ekin = 21.8145072543786 | erot = 15.4204628569532 | epot = -70.7994209415843 | etot = -33.5644508302526 +924000 ekin = 21.0897106221477 | erot = 15.1252102346463 | epot = -69.7793716761032 | etot = -33.5644508193092 +925000 ekin = 20.3778961154116 | erot = 14.8990596223701 | epot = -68.8414065460385 | etot = -33.5644508082568 +926000 ekin = 19.7497733196884 | erot = 14.7841436172023 | epot = -68.0983677423196 | etot = -33.5644508054289 +927000 ekin = 19.2202389486492 | erot = 14.8057849928954 | epot = -67.5904747440152 | etot = -33.5644508024706 +928000 ekin = 18.8098178378655 | erot = 14.9862994179362 | epot = -67.3605680557094 | etot = -33.5644507999077 +929000 ekin = 18.5263530330417 | erot = 15.3189513447801 | epot = -67.4097551952486 | etot = -33.5644508174268 +930000 ekin = 18.3031582479208 | erot = 15.7144845870462 | epot = -67.5820936630876 | etot = -33.5644508281205 +931000 ekin = 18.0528353461445 | erot = 16.0920981649876 | epot = -67.7093843479757 | etot = -33.5644508368436 +932000 ekin = 17.7015072487275 | erot = 16.3874716161786 | epot = -67.6534297061045 | etot = -33.5644508411985 +933000 ekin = 17.211575779812 | erot = 16.5716045845824 | epot = -67.3476312032304 | etot = -33.5644508388361 +934000 ekin = 16.5514003367762 | erot = 16.6395832467501 | epot = -66.7554344853522 | etot = -33.564450901826 +935000 ekin = 15.4338979248173 | erot = 16.4795973814032 | epot = -65.4779461395113 | etot = -33.5644508332907 +936000 ekin = 14.2992444440305 | erot = 16.4524645769609 | epot = -64.3161598028593 | etot = -33.564450781868 +937000 ekin = 13.594877389297 | erot = 16.8307081817066 | epot = -63.9900363826699 | etot = -33.5644508116663 +938000 ekin = 13.1600926819737 | erot = 17.3617572865251 | epot = -64.0863008414443 | etot = -33.5644508729455 +939000 ekin = 12.6302856042602 | erot = 17.6616475412764 | epot = -63.8563839351059 | etot = -33.5644507895693 +940000 ekin = 12.1844103621837 | erot = 17.9750890379595 | epot = -63.7239501902423 | etot = -33.5644507900991 +941000 ekin = 11.8736812724101 | erot = 18.3544207840917 | epot = -63.79255284895 | etot = -33.5644507924482 +942000 ekin = 11.6856910034444 | erot = 18.7737996951239 | epot = -64.0239414943836 | etot = -33.5644507958152 +943000 ekin = 11.5993719863631 | erot = 19.1997647301752 | epot = -64.3635875159553 | etot = -33.564450799417 +944000 ekin = 11.5911163869142 | erot = 19.5969000490703 | epot = -64.7524672386315 | etot = -33.564450802647 +945000 ekin = 11.639459484541 | erot = 19.9326030898694 | epot = -65.1365133795222 | etot = -33.5644508051117 +946000 ekin = 11.7278293567757 | erot = 20.1807231909362 | epot = -65.4730033543077 | etot = -33.5644508065958 +947000 ekin = 11.8456010821895 | erot = 20.324153790967 | epot = -65.7342056801685 | etot = -33.5644508070121 +948000 ekin = 11.9879925809402 | erot = 20.3564922792948 | epot = -65.9089356666417 | etot = -33.5644508064067 +949000 ekin = 12.1551997602243 | erot = 20.2822909293999 | epot = -66.0019414945905 | etot = -33.5644508049663 +950000 ekin = 12.3510408470325 | erot = 20.115659623218 | epot = -66.0311512732532 | etot = -33.5644508030028 +951000 ekin = 12.5812930222758 | erot = 19.8773156844474 | epot = -66.0230595076182 | etot = -33.5644508008949 +952000 ekin = 12.8471183866925 | erot = 19.5848425912166 | epot = -65.9964117794652 | etot = -33.564450801556 +953000 ekin = 13.1479143636503 | erot = 19.2558560502527 | epot = -65.9682212137687 | etot = -33.5644507998657 +954000 ekin = 13.4859606885364 | erot = 18.9116614121342 | epot = -65.9620728994014 | etot = -33.5644507987308 +955000 ekin = 13.8607396756392 | erot = 18.5688220964155 | epot = -65.994012570258 | etot = -33.5644507982032 +956000 ekin = 14.2684790715045 | erot = 18.23867671937 | epot = -66.0716065890947 | etot = -33.5644507982202 +957000 ekin = 14.7022261388303 | erot = 17.9280212141735 | epot = -66.1946981516521 | etot = -33.5644507986483 +958000 ekin = 15.1523556915809 | erot = 17.6404102051721 | epot = -66.3572166960802 | etot = -33.5644507993272 +959000 ekin = 15.6074014520696 | erot = 17.3776018825342 | epot = -66.5494541347015 | etot = -33.5644508000977 +960000 ekin = 16.055105520303 | erot = 17.1408213598753 | epot = -66.760377680976 | etot = -33.5644508007977 +961000 ekin = 16.4838195085816 | erot = 16.9315995207268 | epot = -66.979869830664 | etot = -33.5644508013556 +962000 ekin = 16.8831178333153 | erot = 16.752450807508 | epot = -67.2000194425075 | etot = -33.5644508016842 +963000 ekin = 17.2446402437768 | erot = 16.6070593136442 | epot = -67.4161503591765 | etot = -33.5644508017555 +964000 ekin = 17.562694424349 | erot = 16.5001400875647 | epot = -67.6272853134984 | etot = -33.5644508015847 +965000 ekin = 17.8343164168747 | erot = 16.437096040881 | epot = -67.8358632589921 | etot = -33.5644508012364 +966000 ekin = 18.0588818068295 | erot = 16.4234839575503 | epot = -68.0468165651874 | etot = -33.5644508008075 +967000 ekin = 18.2373393703384 | erot = 16.4643418733569 | epot = -68.2661320441123 | etot = -33.5644508004171 +968000 ekin = 18.3712253513644 | erot = 16.5634469194537 | epot = -68.4991230710021 | etot = -33.5644508001841 +969000 ekin = 18.4616731850683 | erot = 16.7225928803125 | epot = -68.7487168655807 | etot = -33.5644508001999 +970000 ekin = 18.5086424153895 | erot = 16.9409874348876 | epot = -69.0140806508028 | etot = -33.5644508005257 +971000 ekin = 18.5105217612239 | erot = 17.214832239555 | epot = -69.2898048019491 | etot = -33.5644508011701 +972000 ekin = 18.4641879343137 | erot = 17.5371342494854 | epot = -69.5657729859032 | etot = -33.5644508021041 +973000 ekin = 18.3654968233623 | erot = 17.8977436725043 | epot = -69.8276912991286 | etot = -33.5644508032619 +974000 ekin = 18.2101154507905 | erot = 18.2835968621238 | epot = -70.0581631174661 | etot = -33.5644508045518 +975000 ekin = 17.9945660461061 | erot = 18.679151597941 | epot = -70.2381684499127 | etot = -33.5644508058656 +976000 ekin = 17.717330563609 | erot = 19.0670257232443 | epot = -70.3488070939419 | etot = -33.5644508070885 +977000 ekin = 17.3798453528906 | erot = 19.4288693817331 | epot = -70.3731655427282 | etot = -33.5644508081045 +978000 ekin = 16.9872047031722 | erot = 19.7465105573489 | epot = -70.2981660693277 | etot = -33.5644508088066 +979000 ekin = 16.5484157018381 | erot = 20.0033999874178 | epot = -70.116266498357 | etot = -33.5644508091011 +980000 ekin = 16.0760394950274 | erot = 20.1863036686509 | epot = -69.8267939695453 | etot = -33.5644508058671 +981000 ekin = 15.5958799597593 | erot = 20.2892058513337 | epot = -69.4495366177224 | etot = -33.5644508066295 +982000 ekin = 15.0884229586249 | erot = 20.3042918160036 | epot = -68.9571656249607 | etot = -33.5644508503322 +983000 ekin = 14.6278059338707 | erot = 20.1974254855586 | epot = -68.3896822274588 | etot = -33.5644508080295 +984000 ekin = 14.485718093269 | erot = 20.0570073304459 | epot = -68.1071762944406 | etot = -33.5644508707257 +985000 ekin = 14.2080885116351 | erot = 19.9192764069441 | epot = -67.6918157209786 | etot = -33.5644508023994 +986000 ekin = 13.9758845112991 | erot = 19.8429646049279 | epot = -67.3832999162394 | etot = -33.5644508000123 +987000 ekin = 13.8444879807334 | erot = 19.8435555011179 | epot = -67.2524942889555 | etot = -33.5644508071042 +988000 ekin = 13.7899576039149 | erot = 19.876553633637 | epot = -67.2309620426443 | etot = -33.5644508050923 +989000 ekin = 13.7826987903072 | erot = 19.9896360515821 | epot = -67.3367856483026 | etot = -33.5644508064133 +990000 ekin = 13.8064598100946 | erot = 20.1866383843989 | epot = -67.5575490030266 | etot = -33.5644508085331 +991000 ekin = 13.8444762357552 | erot = 20.455356874306 | epot = -67.8642839209134 | etot = -33.5644508108522 +992000 ekin = 13.8831356664543 | erot = 20.7777559193191 | epot = -68.2253423984327 | etot = -33.5644508126593 +993000 ekin = 13.9170731932667 | erot = 21.1354076794003 | epot = -68.6169316860712 | etot = -33.5644508134042 +994000 ekin = 13.9526839919551 | erot = 21.5142214723578 | epot = -69.0313562771973 | etot = -33.5644508128844 +995000 ekin = 14.0087177033998 | erot = 21.9069609499345 | epot = -69.4801294647094 | etot = -33.5644508113751 +996000 ekin = 14.1134297061039 | erot = 22.3130050958893 | epot = -69.9908856111372 | etot = -33.564450809144 +997000 ekin = 14.3000196986382 | erot = 22.73642078599 | epot = -70.6008912914758 | etot = -33.5644508068476 +998000 ekin = 14.6010980818731 | erot = 23.1830420697638 | epot = -71.3485909566375 | etot = -33.5644508050006 +999000 ekin = 15.04273129669 | erot = 23.6573925697404 | epot = -72.2645746768899 | etot = -33.5644508104595 +1000000 ekin = 15.6136601549948 | erot = 24.1382005377538 | epot = -73.31631150618 | etot = -33.5644508134314 + 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160018 39304000 +Loop time of 15.1991 on 4 procs for 1000000 steps with 16 atoms + +Performance: 96.978 ns/day, 0.247 hours/ns, 65793.330 timesteps/s, 1.053 Matom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5 | 7.3219 | 8.7863 | 57.6 | 48.17 +Bond | 0.16729 | 0.27802 | 0.36232 | 13.4 | 1.83 +Neigh | 0.004996 | 0.0050565 | 0.005082 | 0.0 | 0.03 +Comm | 4.2246 | 5.7942 | 8.2783 | 66.3 | 38.12 +Output | 0.065594 | 0.07006 | 0.079338 | 2.1 | 0.46 +Modify | 0.59597 | 0.6588 | 0.74343 | 7.9 | 4.33 +Other | | 1.071 | | | 7.05 + +Nlocal: 4 ave 4 max 4 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 12 ave 12 max 12 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 26.75 ave 47 max 9 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:15 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/oxrna2_real.cgdna b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/oxrna2_real.cgdna new file mode 120000 index 0000000000..014605f135 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/oxrna2_real.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxrna2_real.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index 152047b94b..11b02ac693 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -1,11 +1,11 @@ #! /bin/bash -DATE='14Dec21' +DATE='22May24' TOL=1e-8 LMPDIR=/Users/ohenrich/Work/code/lammps SRCDIR=$LMPDIR/src -EXDIR=$LMPDIR/examples/PACKAGES/cgdna/examples +EXDIR=$LMPDIR/examples/PACKAGES/cgdna/examples/lj_units if [ $# -eq 1 ] && [ $1 = run ]; then echo '# Compiling executable in' $SRCDIR | tee -a $EXDIR/test.log @@ -18,7 +18,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then make -j8 mpi | tee -a $EXDIR/test.log ###################################################### - echo '# Running oxDNA duplex1 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA duplex1 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA/duplex1 mkdir test cd test @@ -26,7 +26,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex1 . cp ../data.duplex1 . - mpirun -np 1 ./lmp_mpi < in.duplex1 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex1 > /dev/null mv log.lammps log.$DATE.duplex1.g++.1 grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat @@ -35,10 +35,10 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex1 > /dev/null mv log.lammps log.$DATE.duplex1.g++.4 grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat @@ -47,13 +47,13 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxDNA duplex2 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA duplex2 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA/duplex2 mkdir test cd test @@ -61,7 +61,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex2 . cp ../data.duplex2 . - mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat @@ -70,10 +70,10 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat @@ -82,13 +82,13 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxDNA2 duplex1 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 duplex1 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/duplex1 mkdir test cd test @@ -96,7 +96,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex1 . cp ../data.duplex1 . - mpirun -np 1 ./lmp_mpi < in.duplex1 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex1 > /dev/null mv log.lammps log.$DATE.duplex1.g++.1 grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat @@ -105,10 +105,10 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex1 > /dev/null mv log.lammps log.$DATE.duplex1.g++.4 grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat @@ -117,13 +117,13 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxDNA2 duplex2 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 duplex2 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/duplex2 mkdir test cd test @@ -131,7 +131,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex2 . cp ../data.duplex2 . - mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat @@ -140,10 +140,10 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat @@ -152,13 +152,13 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxDNA2 duplex3 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 duplex3 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/duplex3 mkdir test cd test @@ -166,7 +166,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex3 . cp ../data.duplex3 . - mpirun -np 1 ./lmp_mpi < in.duplex3 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex3 > /dev/null mv log.lammps log.$DATE.duplex3.g++.1 grep etot log.$DATE.duplex3.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat @@ -175,10 +175,10 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex3 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex3 > /dev/null mv log.lammps log.$DATE.duplex3.g++.4 grep etot log.$DATE.duplex3.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat @@ -187,13 +187,13 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxDNA2 unique_bp test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 unique_bp test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/unique_bp mkdir test cd test @@ -203,7 +203,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../data.duplex4.4type . cp ../data.duplex4.8type . - mpirun -np 1 ./lmp_mpi < in.duplex4.4type > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex4.4type > /dev/null mv log.lammps log.$DATE.duplex4.4type.g++.1 grep etot log.$DATE.duplex4.4type.g++.1 > e_test.4type.1.dat grep etot ../log*4type*1 > e_old.4type.1.dat @@ -212,10 +212,10 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 1 MPI-task 4 types passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task 4 types unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task 4 types FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex4.4type > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex4.4type > /dev/null mv log.lammps log.$DATE.duplex4.4type.g++.4 grep etot log.$DATE.duplex4.4type.g++.4 > e_test.4type.4.dat grep etot ../log*4type*4 > e_old.4type.4.dat @@ -224,10 +224,10 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 4 MPI-tasks 4 types passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks 4 types unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks 4 types FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 1 ./lmp_mpi < in.duplex4.8type > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex4.8type > /dev/null mv log.lammps log.$DATE.duplex4.8type.g++.1 grep etot log.$DATE.duplex4.8type.g++.1 > e_test.8type.1.dat grep etot ../log*8type*1 > e_old.8type.1.dat @@ -236,10 +236,10 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 1 MPI-task 8 types passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task 8 types unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task 8 types FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex4.8type > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex4.8type > /dev/null mv log.lammps log.$DATE.duplex4.8type.g++.4 grep etot log.$DATE.duplex4.8type.g++.4 > e_test.8type.4.dat grep etot ../log*8type*4 > e_old.8type.4.dat @@ -248,13 +248,13 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 4 MPI-tasks 8 types passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks 8 types unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks 8 types FAILED" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxDNA2 dsring test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 dsring test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/dsring mkdir test cd test @@ -262,7 +262,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.dsring . cp ../data.dsring . - mpirun -np 1 ./lmp_mpi < in.dsring > /dev/null + mpirun -np 1 ./lmp_mpi -in in.dsring > /dev/null mv log.lammps log.$DATE.dsring.g++.1 grep etot log.$DATE.dsring.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat @@ -271,10 +271,10 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.dsring > /dev/null + mpirun -np 4 ./lmp_mpi -in in.dsring > /dev/null mv log.lammps log.$DATE.dsring.g++.4 grep etot log.$DATE.dsring.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat @@ -283,13 +283,13 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxRNA2 duplex2 test' | tee -a $EXDIR/test.log + printf '\n# Running oxRNA2 duplex2 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxRNA2/duplex2 mkdir test cd test @@ -297,7 +297,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex2 . cp ../data.duplex2 . - mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat @@ -306,10 +306,10 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat @@ -318,10 +318,11 @@ if [ $# -eq 1 ] && [ $1 = run ]; then then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### + echo echo '# Done' | tee -a $EXDIR/test.log elif [ $# -eq 1 ] && [ $1 = clean ]; then diff --git a/examples/PACKAGES/cgdna/util/generate.py b/examples/PACKAGES/cgdna/util/generate.py index e85661abb1..0d8630c88b 100644 --- a/examples/PACKAGES/cgdna/util/generate.py +++ b/examples/PACKAGES/cgdna/util/generate.py @@ -1,4 +1,3 @@ -#!/usr/bin/env python """ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator @@ -16,16 +15,23 @@ /* ---------------------------------------------------------------------- Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) ------------------------------------------------------------------------- */ -""" +Program: generate.py -""" -Import basic modules +Generates a simple initial ssDNA or dsDNA configuration from a given sequence. +For dsDNA the sequence should be preceded by the 'DOUBLE' keyword. + +Usage: +$$ python generate.py box_offset box_length sequence_file """ # for python2/3 compatibility from __future__ import print_function +#!/usr/bin/env python +""" +Import basic modules +""" import sys, os, timeit from timeit import default_timer as timer diff --git a/examples/PACKAGES/cgdna/util/lj2real.py b/examples/PACKAGES/cgdna/util/lj2real.py new file mode 100644 index 0000000000..69076e9b01 --- /dev/null +++ b/examples/PACKAGES/cgdna/util/lj2real.py @@ -0,0 +1,604 @@ +""" +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Kierran Falloon (University of Strathclyde, Glasgow) + Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +Program: + +Usage: +$$ python lj2real.py [-i] +$$ [-i] flag is optional and is used to convert real -> LJ units. + +Requirements: +LAMMPS data file and input file. + +This script assumes a input and data file structure similar to those found in examples/PACKAGES/cgdna/examples/. +""" + +import datetime +import os +import sys + + +class Sections: + """Sections of the data file""" + + def __init__( + self, + bounds: bool, + masses: bool, + atoms: bool, + velocities: bool, + ellipsoids: bool, + ): + self.bounds = bounds # xlo, xhi, ylo, yhi, zlo, zhi + self.masses = masses # Masses + self.atoms = atoms # Atoms + self.velocities = velocities # Velocities + self.ellipsoids = ellipsoids # Ellipsoids + + +# Conversion factors +class ConversionFactors: + """Conversion factors for LJ to real units""" + + def __init__(self, invert: bool = False): + self.inverted = False + self.temp_conv_factor = 3000.038822 + self.energy_conv_factor = 5.961689060210325 + self.kT_conv_factor = 0.001987204155 + self.mass_conv_factor = 100.0277580236 + self.length_conv_factor = 8.518 + self.time_conv_factor = 1706.0 + self.vel_conv_factor = 0.004992966002344666 + self.angular_mom_conv_factor = 4.254188991883894 + self.density_conv_factor = 0.2687551067436886 + + self.oxdna_fene_string = "11.92337812042065 2.1295 6.409795" + self.oxdna_excv_string = "11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576" + self.oxdna_stk_string = "0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65" + self.oxdna_hbond_string = "0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + self.oxdna_hbond_1_4_2_3_string = "6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + self.oxdna_xstk_string = "3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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" + self.oxdna_coaxstk_string = "3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65" + + self.oxdna2_fene_string = "11.92337812042065 2.1295 6.4430152" + self.oxdna2_excv_string = "11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576" + self.oxdna2_stk_string = "0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65" + self.oxdna2_hbond_string = "0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + self.oxdna2_hbond_1_4_2_3_string = "6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + self.oxdna2_xstk_string = "3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 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" + self.oxdna2_coaxstk_string = "4.80673207785863 3.4072 5.1108 1.87396 4.94044 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" + + self.oxrna2_fene_string = "11.92337812042065 2.1295 6.482800913" + self.oxrna2_excv_string = "11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576" + self.oxrna2_stk_string = "0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65" + self.oxrna2_hbond_string = "0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxrna2_hbond_1_4_2_3_3_4_string = "5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxrna2_xstk_string = "4.92690859644113 4.259 5.1108 3.57756 4.94044 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" + self.oxrna2_coaxstk_string = "6.57330882442206 4.259 5.1108 3.57756 4.94044 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" + + if invert: + self.invert() + + def invert(self): + """Inverts the conversion factors for real -> LJ""" + self.inverted = True + self.temp_conv_factor = 1.0 / self.temp_conv_factor + self.energy_conv_factor = 1.0 / self.energy_conv_factor + self.kT_conv_factor = 1.0 / self.kT_conv_factor + self.mass_conv_factor = 1.0 / self.mass_conv_factor + self.length_conv_factor = 1.0 / self.length_conv_factor + self.time_conv_factor = 1.0 / self.time_conv_factor + self.vel_conv_factor = 1.0 / self.vel_conv_factor + self.angular_mom_conv_factor = 1.0 / self.angular_mom_conv_factor + self.density_conv_factor = 1.0 / self.density_conv_factor + + self.oxdna_fene_string = "2.0 0.25 0.7525" + self.oxdna_excv_string = "2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32" + self.oxdna_stk_string = ( + "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" + ) + self.oxdna_hbond_string = "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" + self.oxdna_hbond_1_4_2_3_string = "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" + self.oxdna_xstk_string = "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" + self.oxdna_coaxstk_string = "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" + + self.oxdna2_fene_string = "2.0 0.25 0.7564" + self.oxdna2_excv_string = "2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32" + self.oxdna2_stk_string = ( + "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" + ) + self.oxdna2_hbond_string = "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" + self.oxdna2_hbond_1_4_2_3_string = "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" + self.oxdna2_xstk_string = "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" + self.oxdna2_coaxstk_string = "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" + + self.oxrna2_fene_string = "2.0 0.25 0.761070781051" + self.oxrna2_excv_string = "2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32" + self.oxrna2_stk_string = "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" + self.oxrna2_hbond_string = "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" + self.oxrna2_hbond_1_4_2_3_3_4_string = "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" + self.oxrna2_xstk_string = "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" + self.oxrna2_coaxstk_string = "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" + + +def check_datafile_header(line: str, sections: Sections): + """Checks for headers to modify corresponding data, since datafile is split into headers. + Modifies the Sections object to keep track of the current section. + + Args: + line (str): The line to check + masses_section (bool): If the current section is the masses section + atoms_section (bool): If the current section is the atoms section + velocities_section (bool): If the current section is the velocities section + ellipsoids_section (bool): If the current section is the ellipsoids section + """ + + if any(header in line for header in ["xlo", "xhi", "ylo", "yhi", "zlo", "zhi"]): + sections.bounds = True + sections.masses = False + sections.atoms = False + sections.velocities = False + sections.ellipsoids = False + elif "Masses" in line: + sections.bounds = False + sections.masses = True + sections.atoms = False + sections.velocities = False + sections.ellipsoids = False + elif "Atoms" in line: + sections.bounds = False + sections.masses = False + sections.atoms = True + sections.velocities = False + sections.ellipsoids = False + elif "Velocities" in line: + sections.bounds = False + sections.masses = False + sections.atoms = False + sections.velocities = True + sections.ellipsoids = False + elif "Ellipsoids" in line: + sections.bounds = False + sections.masses = False + sections.atoms = False + sections.velocities = False + sections.ellipsoids = True + elif "Bonds" in line: + sections.bounds = False + sections.masses = False + sections.atoms = False + sections.velocities = False + sections.ellipsoids = False + + +def modify_datafile(datafile_path: str, conversion_factors: ConversionFactors): + """Modifies the file by header to use real units. + + Args: + datafile_path (str): The path to the file to modify + """ + lines_changed = 0 + current_section = Sections(False, False, False, False, False) + + with open(datafile_path, "r", encoding="UTF-8") as file: + lines = file.readlines() + if conversion_factors.inverted: + lines[0] = ( + "LAMMPS data file in LJ units via oxdna lj2real.py, date " + + str(datetime.date.today()) + + "\n" + ) + else: + lines[0] = ( + "LAMMPS data file in real units via oxdna lj2real.py, date " + + str(datetime.date.today()) + + "\n" + ) + + for i, line in enumerate(lines): + check_datafile_header(line, current_section) # check for headers + + elements = line.split() + if ( + not elements + or elements[0] == "#" + or any( + header in line + for header in ["Masses", "Atoms", "Velocities", "Ellipsoids", "Bonds"] + ) + ): + continue + + # modify the line based on the current section it is in + if current_section.bounds: + elements[0:2] = [ + str(int(float(x) * conversion_factors.length_conv_factor)) + for x in elements[0:2] + ] + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + if current_section.masses: + elements[1] = str( + round(float(elements[1]) * conversion_factors.mass_conv_factor, 4) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + elif current_section.atoms: + elements[2:5] = [ + str(float(x) * conversion_factors.length_conv_factor) + for x in elements[2:5] + ] + elements[7] = str( + float(elements[7]) * conversion_factors.density_conv_factor + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + elif current_section.velocities: + elements[1:4] = [ + str(float(x) * conversion_factors.vel_conv_factor) + for x in elements[1:4] + ] + elements[4:7] = [ + str(float(x) * conversion_factors.angular_mom_conv_factor) + for x in elements[4:7] + ] + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + elif current_section.ellipsoids: + elements[1:4] = [ + str(float(x) * conversion_factors.length_conv_factor) + for x in elements[1:4] + ] + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + if conversion_factors.inverted: + new_datafile_path = datafile_path + "_lj" + else: + new_datafile_path = datafile_path + "_real" + + with open(new_datafile_path, "w", encoding="UTF-8") as file: + file.writelines(lines) + if lines_changed == 0: + print( + "Warning: No lines changed in data file. Ensure correct usage: python lj2real.py [-i]" + ) + else: + print(f"Data file lines changed: {lines_changed}") + + return new_datafile_path + + +def modify_inputfile(inputfile_path: str, conversion_factors: ConversionFactors): + """Modifies the input file line by line to use real units. + + Args: + inputfile_path (str): The path to the input file to modify + """ + + lines_changed = 0 + oxdna2_flag, oxrna2_flag = False, False + + with open(inputfile_path, "r", encoding="UTF-8") as file: + lines = file.readlines() + + for i, line in enumerate(lines): + if "oxdna2" in line and not oxdna2_flag: + oxdna2_flag = True + print("Note: oxdna2 found in input file. Using oxdna2 conversion factors.") + if "oxrna2" in line and not oxrna2_flag: + oxrna2_flag = True + print("Note: oxrna2 found in input file. Using oxrna2 conversion factors.") + if oxdna2_flag and oxrna2_flag: + print( + "Warning: Both oxdna2 and oxrna2 found in input file. Output will likely be incorrect." + ) + + if "variable T" in line: + old_value = line.split()[3] + + new_value = str( + round(float(old_value) * conversion_factors.temp_conv_factor, 1) + ) + lines[i] = line.replace(old_value, new_value) + lines_changed += 1 + + elif "units" in line: + if conversion_factors.inverted: + lines[i] = "units lj\n" + else: + lines[i] = "units real\n" + lines_changed += 1 + + elif "atom_modify" in line: + elements = line.split() + elements[3] = str( + round(float(elements[3]) * conversion_factors.length_conv_factor, 3) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "neighbor" in line: + elements = line.split() + elements[1] = str( + round(float(elements[1]) * conversion_factors.length_conv_factor, 3) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "read_data" in line: + elements = line.split() + if conversion_factors.inverted: + elements[1] = elements[1] + "_lj" + else: + elements[1] = ( + elements[1] + "_real" + ) # naming convention of datafile after conversion + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "mass" in line: + elements = line.split() + elements[4] = str( + round(float(elements[4]) * conversion_factors.mass_conv_factor, 4) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "bond_coeff" in line or "pair_coeff" in line: + if ".lj" in line or ".real" in line: + if conversion_factors.inverted: + line = line.replace(".real", ".lj") + else: + line = line.replace(".lj", ".real") + lines[i] = line + lines_changed += 1 + + if "stk" in line and "xstk" not in line and "coaxstk" not in line: + elements = line.split() + elements[6] = str( # convert xi + round( + float(elements[6]) * conversion_factors.energy_conv_factor, + 14, + ) + ) + elements[7] = str( # convert kappa + round(float(elements[7]) * conversion_factors.kT_conv_factor, 9) + ) + lines[i] = " ".join(elements) + "\n" + + else: + elements = line.split() + + if "bond_coeff" in line: + if oxdna2_flag: + elements[2:] = conversion_factors.oxdna2_fene_string.split() + elif oxrna2_flag: + elements[2:] = conversion_factors.oxrna2_fene_string.split() + else: + elements[2:] = conversion_factors.oxdna_fene_string.split() + + elif "excv" in line: + if oxdna2_flag: + elements[4:] = conversion_factors.oxdna2_excv_string.split() + elif oxrna2_flag: + elements[4:] = conversion_factors.oxrna2_excv_string.split() + else: + elements[4:] = conversion_factors.oxdna_excv_string.split() + + elif "stk" in line: + + if "coaxstk" in line: + if oxdna2_flag: + elements[4:] = ( + conversion_factors.oxdna2_coaxstk_string.split() + ) + elif oxrna2_flag: + elements[4:] = ( + conversion_factors.oxrna2_coaxstk_string.split() + ) + else: + elements[4:] = ( + conversion_factors.oxdna_coaxstk_string.split() + ) + + elif "xstk" in line: + if oxdna2_flag: + elements[4:] = conversion_factors.oxdna2_xstk_string.split() + elif oxrna2_flag: + elements[4:] = conversion_factors.oxrna2_xstk_string.split() + else: + elements[4:] = conversion_factors.oxdna_xstk_string.split() + + else: # stk + elements[6] = str( # convert xi + round( + float(elements[6]) + * conversion_factors.energy_conv_factor, + 14, + ) + ) + elements[7] = str( # convert kappa + round( + float(elements[7]) * conversion_factors.kT_conv_factor, + 9, + ) + ) + if oxdna2_flag: + elements[8:] = conversion_factors.oxdna2_stk_string.split() + elif oxrna2_flag: + elements[8:] = conversion_factors.oxrna2_stk_string.split() + else: + elements[8:] = conversion_factors.oxdna_stk_string.split() + + elif "hbond" in line: + if elements[1] == "*" and elements[2] == "*": + if oxdna2_flag: + elements[5:] = ( + conversion_factors.oxdna2_hbond_string.split() + ) + elif oxrna2_flag: + elements[5:] = ( + conversion_factors.oxrna2_hbond_string.split() + ) + else: + elements[5:] = conversion_factors.oxdna_hbond_string.split() + else: + if oxdna2_flag: + elements[5:] = ( + conversion_factors.oxdna2_hbond_1_4_2_3_string.split() + ) + elif oxrna2_flag: + elements[5:] = ( + conversion_factors.oxrna2_hbond_1_4_2_3_3_4_string.split() + ) + else: + elements[5:] = ( + conversion_factors.oxdna_hbond_1_4_2_3_string.split() + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "langevin" in line: + elements = line.split() + elements[6] = str( + round(float(elements[6]) * conversion_factors.time_conv_factor, 2) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "timestep" in line: + elements = line.split() + elements[1] = str( + round(float(elements[1]) * conversion_factors.time_conv_factor, 5) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "comm_modify" in line: + elements = line.split() + elements[2] = str( + round(float(elements[2]) * conversion_factors.length_conv_factor, 1) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + else: + continue + + if conversion_factors.inverted: + new_inputfile_path = inputfile_path + "_lj" + else: + new_inputfile_path = inputfile_path + "_real" + + with open(new_inputfile_path, "w", encoding="UTF-8") as file: + if conversion_factors.inverted: + file.write( + "# LAMMPS input file in LJ units via oxdna lj2real.py, date " + + str(datetime.date.today()) + + "\n" + ) + else: + file.write( + "# LAMMPS input file in real units via oxdna lj2real.py, date " + + str(datetime.date.today()) + + "\n" + ) + file.writelines(lines) + if lines_changed == 0: + print( + "Warning: No lines changed in input file. Ensure correct usage: python lj2real.py [-i]" + ) + else: + print(f"Input file lines changed: {lines_changed}") + + return new_inputfile_path + + +def main(): + """Main function""" + + print( + "\nLAMMPS data and input file conversion to real units via oxdna convert_data.py\n" + "Note: This script assumes a input and data file structure similar to those found in examples/PACKAGES/cgdna/examples/.\n" + "Ensure output is checked for correctness." + ) + + if len(sys.argv) > 2: + datafile_path = sys.argv[1] + inputfile_path = sys.argv[2] + invert = False + if len(sys.argv) > 3: + if sys.argv[3] == "-i": + invert = True + print("Performing real -> LJ conversion.") + else: + print( + "Invalid flag. Usage: python lj2real.py [-i]" + ) + sys.exit(1) + + if invert: + conversion_factors = ConversionFactors(invert=True) + print( + "\nUsing conversion factors (real T, m, l, t, v, ρ -> LJ T*, m*, l*, t*, v*, ρ*):" + ) + + else: + conversion_factors = ConversionFactors(invert=False) + print( + "\nUsing conversion factors (LJ T*, m*, l*, t*, v*, ρ* -> real T, m, l, t, v, ρ):" + ) + + else: + print("\nUsage: python lj2real.py [-i]") + print("\t[-i] flag is optional and is used to convert real -> LJ units.\n") + sys.exit(1) + + conversion_factors_string = ( + f"Temperature T\t≈ {round(conversion_factors.temp_conv_factor, 6)} T* (K)\n" + f"Energy ε\t≈ {round(conversion_factors.energy_conv_factor, 6)} ε* (kcal/mol)\n" + f"Mass m\t\t≈ {round(conversion_factors.mass_conv_factor, 6)} m* (g/mol)\n" + f"Length l\t≈ {round(conversion_factors.length_conv_factor, 6)} l* (Å)\n" + f"Time t\t\t≈ {round(conversion_factors.time_conv_factor, 6)} t* (fs)\n" + f"Velocity v\t≈ {round(conversion_factors.vel_conv_factor, 6)} v* (Å/fs)\n" + f"AngMom l\t≈ {round(conversion_factors.angular_mom_conv_factor, 6)} (g/mol Å^2/fs)\n" + f"Density ρ\t≈ {round(conversion_factors.density_conv_factor, 6)} ρ* (g/cm^3)\n" + f"Calculated using Sengar, Ouldridge, Henrich, Rovigatti, & Šulc. Front Mol Biosci 8 (2021). & https://docs.lammps.org/units.html.\n" + f"See examples/PACKAGES/cgdna/util/lj2real.py for exact conversion factors.\n" + ) + print(conversion_factors_string) + + print("Current directory: ", os.getcwd()) + + try: + new_datafile_path = modify_datafile(datafile_path, conversion_factors) + print(f"New data file: {new_datafile_path}") + except Exception as e: + print(f"Error modifying data file: {e}") + + try: + new_inputfile_path = modify_inputfile(inputfile_path, conversion_factors) + print(f"New input file: {new_inputfile_path}\n") + except Exception as e: + print(f"Error modifying input file: {e}") + + +if __name__ == "__main__": + main() diff --git a/examples/PACKAGES/cgdna/util/lmp2vis.py b/examples/PACKAGES/cgdna/util/lmp2vis.py new file mode 100644 index 0000000000..9f55910d6f --- /dev/null +++ b/examples/PACKAGES/cgdna/util/lmp2vis.py @@ -0,0 +1,209 @@ +""" +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +Program: lmp2vis.py + +Produces a simple representation of the oxDNA nucleotide with separate +particles for backbone and base interaction site. The base particle inherits +the atom type, whereas the backbone particle acquires an offset of 10. This +can be changed below. + +Usage: +$$ python lmp2vis.py [visualisation (vmd OR ovito, default=ovito)] input_filename output_filename + +Requirements: +The LAMMPS trajectory input file needs to contain the following data columns: +id mol type x y z vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] +""" + +# for python2/3 compatibility +from __future__ import print_function +#!/usr/bin/env python + +""" +Import basic modules +""" +import sys, math, subprocess + +# converts quaternion DOF into local body reference frame +def q_to_exyz(q1,q2,q3,q4): + + q = [q1, q2, q3, q4] + ex = [0, 0, 0] + ey = [0, 0, 0] + ez = [0, 0, 0] + + ex[0]=q[0]*q[0]+q[1]*q[1]-q[2]*q[2]-q[3]*q[3] + ex[1]=2*(q[1]*q[2]+q[0]*q[3]) + ex[2]=2*(q[1]*q[3]-q[0]*q[2]) + + ey[0]=2*(q[1]*q[2]-q[0]*q[3]) + ey[1]=q[0]*q[0]-q[1]*q[1]+q[2]*q[2]-q[3]*q[3] + ey[2]=2*(q[2]*q[3]+q[0]*q[1]) + + ez[0]=2*(q[1]*q[3]+q[0]*q[2]) + ez[1]=2*(q[2]*q[3]-q[0]*q[1]) + ez[2]=q[0]*q[0]-q[1]*q[1]-q[2]*q[2]+q[3]*q[3] + + return ex,ey,ez + +# processes line by line of LAMMPS trajectory +def transform(line, colind): + + list1 = line.split() + ident, mol, typ = int(list1[colind[0]]), int(list1[colind[1]]), int(list1[colind[2]]) + typb = typ + 10 # defines new backbone types, here offset is 10 from atom (base) type + x, y, z = float(list1[colind[3]]), float(list1[colind[4]]), float(list1[colind[5]]) + vx, vy, vz = float(list1[colind[6]]), float(list1[colind[7]]), float(list1[colind[8]]) + c_quat1, c_quat2, c_quat3, c_quat4 = \ + float(list1[colind[9]]), float(list1[colind[10]]), float(list1[colind[11]]), float(list1[colind[12]]) + + ex, ey, ez = q_to_exyz(c_quat1, c_quat2, c_quat3, c_quat4) + + # position of sugar-phosphate backbone interaction site in oxDNA2 + x1, y1, z1 = x -0.34*ex[0]+0.3408*ey[0],y -0.34*ex[1]+0.3408*ey[1], z-0.34*ex[2]+0.3408*ey[2] + + # position of base interaction site in oxDNA/oxDNA2 + x2, y2, z2 = x +0.4*ex[0], y + 0.4*ex[1], z+0.4*ex[2] + + # compose basic output data: id, molecule id, type, position, velocity quaternion + line1 = '%d'%(2*ident-1) +' '+ '%d'%mol +' '+ '%d'%typb +' '+\ + '%13.6e'%(x1) +' '+ '%13.6e'%(y1) +' '+ '%13.6e'%(z1) +' '+\ + '%13.6e'%(vx) +' '+ '%13.6e'%(vy) +' '+ '%13.6e'%(vz) +' '+\ + '%13.6e'%(c_quat1) +' '+ '%13.6e'%(c_quat2) +' '+ '%13.6e'%(c_quat3) +' '+ '%13.6e'%(c_quat4) + + line2 = '%d'%(2*ident) +' '+ '%d'%mol +' '+ '%d'%typ +' '+\ + '%13.6e'%(x2) +' '+ '%13.6e'%(y2) +' '+ '%13.6e'%(z2) +' '+\ + '%13.6e'%(vx) +' '+ '%13.6e'%(vy) +' '+ '%13.6e'%(vz) +' '+\ + '%13.6e'%(c_quat1) +' '+ '%13.6e'%(c_quat2) +' '+' %13.6e'%(c_quat3) +' '+ '%13.6e'%(c_quat4) + + # use oblate particles for bases in ovito + shape_sphere = ' 0.4 0.4 0.4' + shape_ellipsoid = ' 0.5 0.2 0.1' + if vismethod == 'ovito': + line1 += shape_sphere +' ' + line2 += shape_ellipsoid +' ' + + line1 += '\n' + line2 += '\n' + + line = line1 + line2 + return line + +### main part ### + +# digest command line input +if len(sys.argv)<3: + print("Syntax: $$ python lmp2vis.py [visualisation (vmd OR ovito, default=ovito)] input_filename output_filename") + sys.exit(1) + +if len(sys.argv)==3: + vismethod = 'ovito' # default visualisation method + infilename = sys.argv[1] + outfilename = sys.argv[2] + +if len(sys.argv)==4: + vismethod = sys.argv[1] + if (sys.argv[1]!='vmd' and sys.argv[1]!='ovito'): + vismethod = 'ovito' # default visualisation method + infilename = sys.argv[2] + outfilename = sys.argv[3] + +print('# Converting LAMMPS output for visualisation with %s' % vismethod) + +# count lines to process for progress report +n = 0 +try: + result = subprocess.run(['wc', '-l', '%s'%infilename], stdout=subprocess.PIPE) + reslist=str(result).split() + nlines=float(reslist[5]) +except: + nlines = 100 + +r=open(infilename,'r') +w=open(outfilename,'w+') + +pass1 = 0 + +for line in r: + + sys.stdout.write('# Processed %3d %%\r' % (100*n/nlines)) + + # find number of atoms in timestep + if line.find('ITEM: NUMBER OF ATOMS') != -1: + w.write(line) + N=int(r.readline()) + # write to output file and read next line + w.write('%d'%int(2*N)+'\n') + line=r.readline() + n+=2 + + # find beginning of atom data section + if line.find('ITEM: ATOMS') != -1: + # first pass: extract column number of ID, molecule ID, type, postion, velocity, quaternion in header line + if pass1 == 0: + linestring=line.split() + idindex = linestring.index('id') + molindex = linestring.index('mol') + typeindex = linestring.index('type') + xindex = linestring.index('x') + yindex = linestring.index('y') + zindex = linestring.index('z') + vxindex = linestring.index('vx') + vyindex = linestring.index('vy') + vzindex = linestring.index('vz') + qwindex = linestring.index('c_quat[1]') + qxindex = linestring.index('c_quat[2]') + qyindex = linestring.index('c_quat[3]') + qzindex = linestring.index('c_quat[4]') + + # create header + header = linestring[0] + ' ' + linestring[1] + ' ' + \ + linestring[idindex] + ' ' + linestring[molindex]+ ' ' + linestring[typeindex]+ ' ' + \ + linestring[xindex]+ ' ' + linestring[yindex]+ ' ' + linestring[zindex]+ ' ' + \ + linestring[vxindex]+ ' ' + linestring[vyindex]+ ' ' + linestring[vzindex]+ ' ' + \ + linestring[qwindex]+ ' ' + linestring[qxindex]+ ' ' + linestring[qyindex]+ ' ' + linestring[qzindex] + + # extend header for ovito + if vismethod == 'ovito': + header += ' shape[0] shape[1] shape[2]' + header += '\n' + + # store column number in data line, -2 offset form header line + colind = [idindex-2,molindex-2,typeindex-2,xindex-2,yindex-2,zindex-2,\ + vxindex-2,vyindex-2,vzindex-2,qwindex-2,qxindex-2,qyindex-2,qzindex-2] + pass1 = 1 + + # begin processing atom data in timestep + w.write(header) + # tranform each atom and write to output file + for i in range(N): + line=r.readline() + w.write(transform(line,colind)) + n+=1 + # end processing atom data + + # duplicate all lines that are not in any other section + else: + w.write(line) + n+=1 + +print('# Done ') + +r.close() +w.close() diff --git a/examples/PACKAGES/cgdna/util/nbps.py b/examples/PACKAGES/cgdna/util/nbps.py new file mode 100644 index 0000000000..a067dca1ba --- /dev/null +++ b/examples/PACKAGES/cgdna/util/nbps.py @@ -0,0 +1,167 @@ +""" +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +Program: nbps.py + +Calculates the number of base pairs based on proximity of hydrogen bonding +interaction sites in oxDNA2. + +Usage: +$$ python nbps.py input_filename output_filename + +Requirements: +The LAMMPS trajectory input file needs to contain the following data columns: +id mol type x y z c_quat[1] c_quat[2] c_quat[3] c_quat[4] +""" + +# for python2/3 compatibility +from __future__ import print_function +#!/usr/bin/env python + +import sys, math, subprocess + +# converts quaternion DOF into local body reference frame +def q_to_exyz(q1,q2,q3,q4): + + q = [q1, q2, q3, q4] + ex = [0, 0, 0] + ey = [0, 0, 0] + ez = [0, 0, 0] + + ex[0]=q[0]*q[0]+q[1]*q[1]-q[2]*q[2]-q[3]*q[3] + ex[1]=2*(q[1]*q[2]+q[0]*q[3]) + ex[2]=2*(q[1]*q[3]-q[0]*q[2]) + + ey[0]=2*(q[1]*q[2]-q[0]*q[3]) + ey[1]=q[0]*q[0]-q[1]*q[1]+q[2]*q[2]-q[3]*q[3] + ey[2]=2*(q[2]*q[3]+q[0]*q[1]) + + ez[0]=2*(q[1]*q[3]+q[0]*q[2]) + ez[1]=2*(q[2]*q[3]-q[0]*q[1]) + ez[2]=q[0]*q[0]-q[1]*q[1]-q[2]*q[2]+q[3]*q[3] + + return ex,ey,ez + +# processes line by line of LAMMPS trajectory +def transform(line, colind): + + list1 = line.split() + ident, mol, typ = int(list1[colind[0]]), int(list1[colind[1]]), int(list1[colind[2]]) + x, y, z = float(list1[colind[3]]), float(list1[colind[4]]), float(list1[colind[5]]) + c_quat1, c_quat2, c_quat3, c_quat4 = \ + float(list1[colind[6]]), float(list1[colind[7]]), float(list1[colind[8]]), float(list1[colind[9]]) + + ex, ey, ez = q_to_exyz(c_quat1, c_quat2, c_quat3, c_quat4) + + # position of base interaction site in oxDNA/oxDNA2 + x2, y2, z2 = x +0.4*ex[0], y + 0.4*ex[1], z+0.4*ex[2] + + # compose basic output data: id, molecule id, type, position + line2 = [ident, mol, typ, x2, y2, z2] + + return line2 + +### main part ### + +# digest command line input +if len(sys.argv)<3: + print("Syntax: $$ python nbps.py input_filename output_filename") + sys.exit(1) + +if len(sys.argv)==3: + infilename = sys.argv[1] + outfilename = sys.argv[2] + +print('# Calculating number of base pairs from LAMMPS trajectory output') + +# count lines to process for progress report +n = 0 +try: + result = subprocess.run(['wc', '-l', '%s'%infilename], stdout=subprocess.PIPE) + reslist=str(result).split() + nlines=float(reslist[5]) +except: + nlines = 100 + +r=open(infilename,'r') +w=open(outfilename,'w+') + +pass1 = 0 + +for line in r: + + sys.stdout.write('# Processed %3d %%\r' % (100*n/nlines)) + + # find timestep number + if line.find('ITEM: TIMESTEP') != -1: + t=int(r.readline()) + n+=1 + + # find number of atoms in timestep + if line.find('ITEM: NUMBER OF ATOMS') != -1: + N=int(r.readline()) + n+=1 + + # find beginning of atom data section + if line.find('ITEM: ATOMS') != -1: + # first pass: extract column number of ID, molecule ID, type, postion, velocity, quaternion in header line + if pass1 == 0: + linestring=line.split() + idindex = linestring.index('id') + molindex = linestring.index('mol') + typeindex = linestring.index('type') + xindex = linestring.index('x') + yindex = linestring.index('y') + zindex = linestring.index('z') + qwindex = linestring.index('c_quat[1]') + qxindex = linestring.index('c_quat[2]') + qyindex = linestring.index('c_quat[3]') + qzindex = linestring.index('c_quat[4]') + + # store column number in data line, -2 offset form header line + colind = [idindex-2,molindex-2,typeindex-2,xindex-2,yindex-2,zindex-2,\ + qwindex-2,qxindex-2,qyindex-2,qzindex-2] + pass1 = 1 + + # begin processing atom data + atom = [] + for i in range(N): + line=r.readline() + atom.append(transform(line,colind)) + n +=1 + + rc2 = 0.2 + nbp = 0 + for i in range(N): + for j in range(i+1,N): + if (atom[i][2]+atom[j][2])%4 and atom[i][1]!=atom[j][1]: + r2 = (atom[i][3]-atom[j][3])*(atom[i][3]-atom[j][3]) +\ + (atom[i][4]-atom[j][4])*(atom[i][4]-atom[j][4]) +\ + (atom[i][5]-atom[j][5])*(atom[i][5]-atom[j][5]) + if r2nktv2p +variable atm equal 1/68568.415 # 1/force->nktv2p +variable area equal (xhi-xlo)*(yhi-ylo) +variable wall_force equal -v_atm*v_area/count(wall) +print "Wall force per atom: ${wall_force}" +fix fxpressure wall aveforce 0 0 ${wall_force} # atomspheric pressure: area/force->nktv2p fix fxdrag wall viscous 100 fix fxrigid wall rigid/nve single diff --git a/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.1 b/examples/PACKAGES/electrode/piston/log.22May2024.piston.g++.1 similarity index 64% rename from examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.1 rename to examples/PACKAGES/electrode/piston/log.22May2024.piston.g++.1 index a5b6d4cd4f..a52061a57b 100644 --- a/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.1 +++ b/examples/PACKAGES/electrode/piston/log.22May2024.piston.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (3 Nov 2022) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-217-g1909233c69-modified) + using 1 OpenMP thread(s) per MPI task # The intention is to find the average position of one wall at atmospheric # pressure. The output is the wall position over time which can be used to # find the average position for a run with fixed wall position. @@ -40,8 +41,8 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.011 seconds + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds # ----------------- Settings Section ----------------- @@ -77,7 +78,13 @@ fix fxforce_au gold setforce 0.0 0.0 0.0 # equilibrate z-coordinate of upper electrode while keeping the electrode rigid fix fxforce_wa wall setforce 0.0 0.0 NULL -fix fxpressure wall aveforce 0 0 -0.005246 # atomspheric pressure: area/force->nktv2p +variable atm equal 1/68568.415 # 1/force->nktv2p +variable area equal (xhi-xlo)*(yhi-ylo) +variable wall_force equal -v_atm*v_area/count(wall) +print "Wall force per atom: ${wall_force}" +Wall force per atom: -0.000109285996244287 +fix fxpressure wall aveforce 0 0 ${wall_force} # atomspheric pressure: area/force->nktv2p +fix fxpressure wall aveforce 0 0 -0.000109285996244287 fix fxdrag wall viscous 100 fix fxrigid wall rigid/nve single 1 rigid bodies with 48 atoms @@ -134,7 +141,7 @@ PPPM/electrode initialization ... stencil order = 5 estimated absolute RMS force accuracy = 0.02930901 estimated relative force accuracy = 8.8263214e-05 - using double precision MKL FFT + using double precision FFTW3 3d grid and FFT values/proc = 15884 6480 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... @@ -157,54 +164,54 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 11.7 | 11.7 | 11.7 Mbytes Step c_temp_mobile c_qwa c_qau v_top_wall 0 303.38967 -0.042963484 0.042963484 21.4018 - 5000 285.08828 -0.26105255 0.26105255 25.155629 - 10000 323.19176 -0.26264003 0.26264003 24.541676 - 15000 310.479 -0.27318148 0.27318148 23.141522 - 20000 295.18544 -0.11313444 0.11313444 23.828735 - 25000 295.38607 -0.25433086 0.25433086 23.673314 - 30000 288.0613 -0.30099901 0.30099901 23.438086 - 35000 278.5591 -0.15823576 0.15823576 24.311915 - 40000 303.95751 -0.19941381 0.19941381 23.69594 - 45000 279.026 -0.1659962 0.1659962 23.588604 - 50000 298.79278 -0.28866703 0.28866703 23.372508 - 55000 301.03353 -0.078370381 0.078370381 23.192985 - 60000 306.77965 -0.12807205 0.12807205 23.968574 - 65000 309.86008 -0.27162663 0.27162663 23.616704 - 70000 287.31116 -0.029751882 0.029751882 23.667495 - 75000 312.48654 -0.10759866 0.10759866 23.504105 - 80000 309.94267 -0.2558548 0.2558548 23.810576 - 85000 328.04389 -0.1575471 0.1575471 24.013437 - 90000 302.9806 -0.032002164 0.032002164 24.264432 - 95000 294.20804 -0.27797238 0.27797238 23.291758 - 100000 307.63019 -0.19047448 0.19047448 23.632147 -Loop time of 530.844 on 1 procs for 100000 steps with 726 atoms + 5000 311.85363 0.03543775 -0.03543775 24.79665 + 10000 285.91321 -0.16873703 0.16873703 23.103088 + 15000 295.39476 -0.44424612 0.44424612 23.767107 + 20000 296.12969 -0.14120993 0.14120993 23.96361 + 25000 306.59629 -0.29333182 0.29333182 23.884488 + 30000 297.98559 -0.10749684 0.10749684 23.73316 + 35000 297.98503 -0.11809975 0.11809975 23.984669 + 40000 300.26292 -0.32784184 0.32784184 23.462748 + 45000 295.68441 -0.25940165 0.25940165 23.516403 + 50000 315.12883 -0.36037614 0.36037614 23.627879 + 55000 290.55151 -0.0032838106 0.0032838106 23.684931 + 60000 316.4625 -0.17245368 0.17245368 24.126883 + 65000 296.79343 -0.054061851 0.054061851 23.695094 + 70000 305.99923 -0.11363801 0.11363801 23.55476 + 75000 297.40131 -0.27054153 0.27054153 23.928994 + 80000 306.54811 -0.25409719 0.25409719 23.869448 + 85000 303.95231 -0.17895561 0.17895561 23.658833 + 90000 313.43739 -0.059036514 0.059036514 23.36056 + 95000 290.3077 -0.31394478 0.31394478 23.885538 + 100000 297.5156 -0.30730083 0.30730083 23.511674 +Loop time of 1586.06 on 1 procs for 100000 steps with 726 atoms -Performance: 32.552 ns/day, 0.737 hours/ns, 188.379 timesteps/s, 136.763 katom-step/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 10.895 ns/day, 2.203 hours/ns, 63.049 timesteps/s, 45.774 katom-step/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 | 190.47 | 190.47 | 190.47 | 0.0 | 35.88 -Bond | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.02 -Kspace | 73.179 | 73.179 | 73.179 | 0.0 | 13.79 -Neigh | 24.209 | 24.209 | 24.209 | 0.0 | 4.56 -Comm | 1.6857 | 1.6857 | 1.6857 | 0.0 | 0.32 -Output | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.00 -Modify | 240.23 | 240.23 | 240.23 | 0.0 | 45.26 -Other | | 0.9595 | | | 0.18 +Pair | 460.91 | 460.91 | 460.91 | 0.0 | 29.06 +Bond | 0.047873 | 0.047873 | 0.047873 | 0.0 | 0.00 +Kspace | 341.4 | 341.4 | 341.4 | 0.0 | 21.53 +Neigh | 52.868 | 52.868 | 52.868 | 0.0 | 3.33 +Comm | 5.2321 | 5.2321 | 5.2321 | 0.0 | 0.33 +Output | 0.00099102 | 0.00099102 | 0.00099102 | 0.0 | 0.00 +Modify | 724.63 | 724.63 | 724.63 | 0.0 | 45.69 +Other | | 0.9741 | | | 0.06 Nlocal: 726 ave 726 max 726 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2335 ave 2335 max 2335 min +Nghost: 2336 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 120271 ave 120271 max 120271 min +Neighs: 120321 ave 120321 max 120321 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 120271 -Ave neighs/atom = 165.66253 +Total # of neighbors = 120321 +Ave neighs/atom = 165.7314 Ave special neighs/atom = 1.7355372 -Neighbor list builds = 7722 +Neighbor list builds = 7670 Dangerous builds = 0 write_data "data.piston.final" System init for write_data ... @@ -213,11 +220,11 @@ PPPM/electrode initialization ... G vector (1/distance) = 0.32814871 grid = 12 15 36 stencil order = 5 - estimated absolute RMS force accuracy = 0.029311365 - estimated relative force accuracy = 8.8270304e-05 - using double precision MKL FFT + estimated absolute RMS force accuracy = 0.029311329 + estimated relative force accuracy = 8.8270197e-05 + using double precision FFTW3 3d grid and FFT values/proc = 15884 6480 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Average conjugate gradient steps: 1.981 -Total wall time: 0:08:50 +Total wall time: 0:26:26 diff --git a/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.4 b/examples/PACKAGES/electrode/piston/log.22May2024.piston.g++.4 similarity index 61% rename from examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.4 rename to examples/PACKAGES/electrode/piston/log.22May2024.piston.g++.4 index ffb6bcc61c..2534176dc6 100644 --- a/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.4 +++ b/examples/PACKAGES/electrode/piston/log.22May2024.piston.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (3 Nov 2022) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-217-g1909233c69-modified) + using 1 OpenMP thread(s) per MPI task # The intention is to find the average position of one wall at atmospheric # pressure. The output is the wall position over time which can be used to # find the average position for a run with fixed wall position. @@ -41,8 +42,8 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.017 seconds + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds # ----------------- Settings Section ----------------- @@ -66,7 +67,7 @@ Finding SHAKE clusters ... 0 = # of size 3 clusters 0 = # of size 4 clusters 210 = # of frozen angles - find clusters CPU = 0.002 seconds + find clusters CPU = 0.000 seconds pair_modify mix arithmetic # ----------------- Run Section ----------------- @@ -78,7 +79,13 @@ fix fxforce_au gold setforce 0.0 0.0 0.0 # equilibrate z-coordinate of upper electrode while keeping the electrode rigid fix fxforce_wa wall setforce 0.0 0.0 NULL -fix fxpressure wall aveforce 0 0 -0.005246 # atomspheric pressure: area/force->nktv2p +variable atm equal 1/68568.415 # 1/force->nktv2p +variable area equal (xhi-xlo)*(yhi-ylo) +variable wall_force equal -v_atm*v_area/count(wall) +print "Wall force per atom: ${wall_force}" +Wall force per atom: -0.000109285996244287 +fix fxpressure wall aveforce 0 0 ${wall_force} # atomspheric pressure: area/force->nktv2p +fix fxpressure wall aveforce 0 0 -0.000109285996244287 fix fxdrag wall viscous 100 fix fxrigid wall rigid/nve single 1 rigid bodies with 48 atoms @@ -135,7 +142,7 @@ PPPM/electrode initialization ... stencil order = 5 estimated absolute RMS force accuracy = 0.02930901 estimated relative force accuracy = 8.8263214e-05 - using double precision MKL FFT + using double precision FFTW3 3d grid and FFT values/proc = 8512 2880 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... @@ -158,54 +165,54 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 10.06 | 10.22 | 10.41 Mbytes Step c_temp_mobile c_qwa c_qau v_top_wall 0 303.38967 -0.042963484 0.042963484 21.4018 - 5000 292.03027 -0.19040435 0.19040435 24.581338 - 10000 309.52764 -0.48308301 0.48308301 23.776985 - 15000 295.00243 -0.16591109 0.16591109 23.672038 - 20000 293.5536 -0.086669084 0.086669084 23.426455 - 25000 303.0079 -0.16488112 0.16488112 23.862966 - 30000 306.31463 -0.23192653 0.23192653 23.819882 - 35000 303.66268 -0.2317907 0.2317907 23.495344 - 40000 301.39435 -0.34661329 0.34661329 23.657835 - 45000 291.61205 -0.30539427 0.30539427 23.437303 - 50000 298.65319 -0.096107034 0.096107034 23.57809 - 55000 282.65069 -0.14943539 0.14943539 23.823728 - 60000 310.64182 -0.17418813 0.17418813 23.286959 - 65000 308.47141 -0.02075662 0.02075662 23.91313 - 70000 292.5186 -0.080163162 0.080163162 23.96283 - 75000 270.13928 -0.029528648 0.029528648 23.488972 - 80000 322.10914 0.030761045 -0.030761045 23.47592 - 85000 310.60347 -0.24069996 0.24069996 23.987091 - 90000 294.35695 -0.070458235 0.070458235 23.397929 - 95000 308.69043 -0.2652581 0.2652581 23.473813 - 100000 318.71883 0.024035956 -0.024035956 23.449863 -Loop time of 590.232 on 4 procs for 100000 steps with 726 atoms + 5000 291.6303 -0.1820085 0.1820085 24.641399 + 10000 299.42886 -0.19823095 0.19823095 23.820522 + 15000 288.23071 -0.065261869 0.065261869 23.360845 + 20000 299.4644 -0.042993777 0.042993777 23.987554 + 25000 304.26497 -0.15665293 0.15665293 23.729006 + 30000 292.29674 -0.25142779 0.25142779 23.960725 + 35000 295.57492 -0.01269228 0.01269228 23.445383 + 40000 303.38438 -0.13941727 0.13941727 23.517483 + 45000 302.211 -0.19589892 0.19589892 23.704043 + 50000 281.64939 -0.18057298 0.18057298 23.542137 + 55000 274.90565 -0.15453379 0.15453379 23.734347 + 60000 290.70459 -0.27977436 0.27977436 23.835365 + 65000 293.42241 -0.2454241 0.2454241 23.59269 + 70000 295.20229 -0.041314995 0.041314995 23.73856 + 75000 297.79519 -0.11231755 0.11231755 23.57262 + 80000 285.17858 -0.070796508 0.070796508 23.817135 + 85000 311.71609 -0.068920177 0.068920177 23.861127 + 90000 287.80446 -0.19183387 0.19183387 23.369393 + 95000 309.43345 -0.15238671 0.15238671 23.597792 + 100000 294.12422 -0.14284353 0.14284353 23.526286 +Loop time of 876.546 on 4 procs for 100000 steps with 726 atoms -Performance: 29.277 ns/day, 0.820 hours/ns, 169.425 timesteps/s, 123.003 katom-step/s -72.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 19.714 ns/day, 1.217 hours/ns, 114.084 timesteps/s, 82.825 katom-step/s +98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 57.391 | 75.867 | 96.292 | 212.1 | 12.85 -Bond | 0.10177 | 0.11042 | 0.12415 | 2.7 | 0.02 -Kspace | 102.79 | 123.16 | 141.5 | 165.7 | 20.87 -Neigh | 12.808 | 12.895 | 12.982 | 2.3 | 2.18 -Comm | 18.885 | 19.973 | 21.064 | 24.0 | 3.38 -Output | 0.0022573 | 0.0022749 | 0.0023225 | 0.1 | 0.00 -Modify | 355.89 | 356.74 | 357.61 | 4.2 | 60.44 -Other | | 1.478 | | | 0.25 +Pair | 123.63 | 171.23 | 215.73 | 336.6 | 19.53 +Bond | 0.068261 | 0.075883 | 0.081822 | 1.9 | 0.01 +Kspace | 187.59 | 231.71 | 279.01 | 287.1 | 26.43 +Neigh | 29.28 | 29.462 | 29.637 | 2.5 | 3.36 +Comm | 12.544 | 13.731 | 14.929 | 29.1 | 1.57 +Output | 0.0010182 | 0.0014585 | 0.0016071 | 0.7 | 0.00 +Modify | 428.74 | 429.25 | 429.74 | 2.3 | 48.97 +Other | | 1.092 | | | 0.12 -Nlocal: 181.5 ave 207 max 169 min -Histogram: 2 0 1 0 0 0 0 0 0 1 -Nghost: 1961.5 ave 1984 max 1926 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Neighs: 30051 ave 41646 max 20775 min -Histogram: 1 1 0 0 0 0 1 0 0 1 +Nlocal: 181.5 ave 195 max 166 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 1955.5 ave 1978 max 1931 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 30343 ave 39847 max 20428 min +Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 120204 -Ave neighs/atom = 165.57025 +Total # of neighbors = 121372 +Ave neighs/atom = 167.17906 Ave special neighs/atom = 1.7355372 -Neighbor list builds = 7663 +Neighbor list builds = 7698 Dangerous builds = 0 write_data "data.piston.final" System init for write_data ... @@ -214,11 +221,11 @@ PPPM/electrode initialization ... G vector (1/distance) = 0.32814871 grid = 12 15 36 stencil order = 5 - estimated absolute RMS force accuracy = 0.029311028 - estimated relative force accuracy = 8.8269289e-05 - using double precision MKL FFT + estimated absolute RMS force accuracy = 0.029310954 + estimated relative force accuracy = 8.8269069e-05 + using double precision FFTW3 3d grid and FFT values/proc = 8512 2880 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule -Average conjugate gradient steps: 1.982 -Total wall time: 0:09:50 +Average conjugate gradient steps: 1.981 +Total wall time: 0:14:36 diff --git a/examples/PACKAGES/pod/InP/InP_coefficients.pod b/examples/PACKAGES/pod/InP/InP_coefficients.pod new file mode 100644 index 0000000000..faccfa072d --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_coefficients.pod @@ -0,0 +1,305 @@ +model_coefficients: 304 0 0 +-3.756301 +914.674801 +-370.747265 +-141.227291 +97.101196 +-59.216907 +9.975284 +87.329406 +-10.969150 +14.411744 +-2.270453 +0.798817 +-0.121719 +114.805574 +-2631.563672 +-869.027988 +-1038.286258 +2431.480027 +31.972558 +139.437898 +29.230520 +39.179879 +-189.998549 +-16.358691 +18.699184 +13.386293 +12.847911 +7.310155 +1.677341 +-9.237073 +-2.228285 +0.137303 +6.446888 +-0.385837 +0.272000 +0.111052 +-1.264342 +-0.711451 +450.463638 +-499.339551 +550.704146 +-1638.278950 +-1311.408792 +-24.811632 +-14.000684 +-39.928838 +44.690659 +35.934791 +-0.425535 +16.810067 +-1.951262 +26.118670 +28.549237 +-1.779991 +-1.907896 +4.278671 +-5.852529 +-11.518503 +0.285252 +0.210939 +-1.153276 +0.744801 +2.765281 +-365.425648 +892.154409 +616.198109 +-808.930752 +-241.494545 +60.329248 +-50.220263 +-89.366098 +47.692144 +12.376825 +-11.304060 +-0.465577 +20.908593 +0.768057 +-0.296966 +-1.434787 +0.089423 +-3.273582 +1.085951 +1.627005 +0.063449 +0.501713 +-0.025247 +-1.127277 +-0.619276 +-950.742997 +11175.508296 +1041.077100 +-8713.542159 +11.024588 +-193.368092 +-17.871650 +193.000879 +-1.221800 +0.201038 +-0.297456 +10.197177 +0.118306 +-2.486775 +0.340362 +0.179573 +2064.315112 +11898.567992 +-7130.614814 +-2965.017905 +-36.665484 +-156.646217 +112.838247 +64.147104 +-0.187677 +8.822337 +-2.516814 +0.833110 +-0.808597 +-3.112898 +2.172317 +1.684634 +-5.757502 +4129.051881 +-2191.420379 +-5640.863432 +2.123836 +-34.024960 +35.525113 +106.884920 +0.406772 +6.365527 +-0.015093 +2.711538 +-0.263692 +-0.604293 +0.790243 +1.092726 +593.864089 +-2785.368577 +-1100.723468 +4424.744171 +-20.023164 +47.252092 +34.797296 +-101.504738 +-1.911711 +-0.110737 +3.998625 +-2.768303 +-0.189524 +0.793288 +-0.405026 +-1.116385 +4.808874 +86.919761 +-10.887316 +14.382398 +-2.271034 +0.710124 +-0.114050 +170.975102 +-54.119757 +-23.638119 +28.153323 +-15.183264 +2.919447 +-185.866164 +-1165.581453 +-1256.610349 +1133.815010 +814.761739 +9.901474 +31.315227 +40.389531 +-39.201068 +-50.871475 +3.268994 +19.578821 +12.684861 +-13.440885 +2.022633 +1.483279 +-4.388229 +0.944679 +3.110080 +-2.163427 +0.160512 +-0.197641 +-1.121333 +1.023995 +2.077494 +-78.649494 +15.740666 +1379.998028 +-267.931116 +-631.685867 +0.779724 +-28.384680 +-104.334909 +40.727192 +54.977623 +4.534376 +13.738711 +2.994157 +-10.950852 +-4.057951 +1.099589 +-1.782453 +3.174200 +2.605193 +-1.835511 +0.063386 +0.124447 +-0.881517 +-0.703873 +0.712785 +-567.114384 +363.884433 +-300.309621 +-1421.591050 +-1083.371637 +45.559123 +-7.797512 +24.330267 +71.829748 +60.799510 +-2.099976 +-9.821055 +-6.488823 +9.426431 +6.385231 +-0.836215 +3.533300 +2.741734 +-3.602311 +-3.863372 +-0.122980 +-0.147120 +-0.378902 +-0.232987 +0.445875 +-237.448044 +442.663085 +2103.157345 +-2382.920549 +0.583996 +-6.353184 +-17.798247 +72.320744 +-0.422216 +1.198193 +3.257409 +6.944903 +0.255190 +-0.887514 +-0.316214 +0.345565 +-242.443134 +4329.522091 +534.487792 +-4571.367114 +-9.591790 +-62.990215 +20.323544 +169.640829 +-2.788146 +2.114659 +7.272737 +21.210166 +0.904969 +-1.154060 +-1.376235 +-1.148246 +129.689234 +5953.209838 +667.823321 +-83.797221 +3.417016 +-126.968016 +-14.909772 +41.785404 +1.415997 +-5.278588 +-0.463605 +8.009232 +0.030211 +-0.765006 +-0.826223 +0.103515 +147.565462 +4404.556538 +3774.833555 +-2327.923578 +-5.422196 +-107.433002 +-70.175719 +74.887031 +-0.424490 +-6.620110 +-2.179770 +5.588150 +-0.222514 +-0.435209 +0.034179 +0.388588 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod b/examples/PACKAGES/pod/InP/InP_data.pod similarity index 58% rename from examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod rename to examples/PACKAGES/pod/InP/InP_data.pod index 2aed5d60dd..7dfc09fd38 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod +++ b/examples/PACKAGES/pod/InP/InP_data.pod @@ -1,20 +1,21 @@ file_format extxyz file_extension xyz -path_to_training_data_set "../Ta/XYZ" -path_to_test_data_set "../Ta/XYZ" +path_to_training_data_set "XYZ" +path_to_test_data_set "XYZ" +path_to_environment_configuration_set "XYZ" fitting_weight_energy 100.0 fitting_weight_force 1.0 -fitting_regularization_parameter 1e-10 +fitting_regularization_parameter 1e-12 error_analysis_for_training_data_set 1 error_analysis_for_test_data_set 0 # Add the following basename to the name of output files -basename_for_output_files Ta +basename_for_output_files InP # number of digits after the decimal point for pod coefficients -precision_for_pod_coefficients 5 +precision_for_pod_coefficients 6 diff --git a/examples/PACKAGES/pod/InP/InP_param.pod b/examples/PACKAGES/pod/InP/InP_param.pod new file mode 100644 index 0000000000..08d3cbd412 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_param.pod @@ -0,0 +1,48 @@ +# chemical element symbols +species In P + +# periodic boundary conditions +pbc 1 1 1 + +# inner cut-off radius +rin 0.8 + +# outer cut-off radius +rcut 5.0 + +# use only for enviroment-adaptive potentials +number_of_environment_clusters 1 + +# principal_components of local descriptors +number_of_principal_components 2 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 4 +inverse_polynomial_degree 8 + +# one-body potential +onebody 1 + +# two-body linear POD potential +twobody_number_radial_basis_functions 6 + +# three-body linear POD potential +threebody_number_radial_basis_functions 5 +threebody_angular_degree 4 + +# four-body linear POD potential +fourbody_number_radial_basis_functions 4 +fourbody_angular_degree 2 + +# five-body linear POD potential +fivebody_number_radial_basis_functions 0 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 + diff --git a/examples/PACKAGES/pod/InP/InP_training_analysis.pod b/examples/PACKAGES/pod/InP/InP_training_analysis.pod new file mode 100644 index 0000000000..c5978b4f41 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_training_analysis.pod @@ -0,0 +1,1932 @@ +# Bulk.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1 8 198.155287 -38.7142527 -38.72767843 0.001678216549 6.295437039e-14 0 1.001296846e-14 +# EOS.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 2 4 100.2503986 -19.34119279 -19.33946215 0.0004326611879 0.06711672157 0.004696 0.01040891634 + 3 4 87.78666244 -18.97507078 -18.99216114 0.004272590246 0.0921948579 0.015096 0.01790247305 + 4 4 84.97085209 -18.74485578 -18.75980296 0.003736795403 0.1445652479 0.026416 0.0285296792 + 5 4 82.52133779 -18.48336398 -18.49408247 0.002679621564 0.204459569 0.036914 0.04029250893 + 6 4 80.35345611 -18.19667652 -18.20222587 0.001387336859 0.2609967925 0.055734 0.05282608186 + 7 4 78.40832856 -17.88702363 -17.88899513 0.0004928743307 0.3331404351 0.063452 0.06612221232 + 8 4 76.64099144 -17.5584741 -17.55730043 0.0002934176408 0.4032831914 0.080334 0.08066051764 + 9 4 75.04528905 -17.21835854 -17.2153404 0.0007545342183 0.5044230229 0.087346 0.09875170581 + 10 4 73.54481067 -16.85564361 -16.85354169 0.0005254799895 0.6206833374 0.104282 0.1209082138 + 11 4 95.10547773 -19.29849191 -19.30657301 0.002020274276 0.01107877122 0.007376 0.0006388833987 + 12 4 91.0912603 -19.16490969 -19.18005062 0.003785233211 0.04261952943 0.009042 0.008630599736 + 13 4 133.5525685 -17.87016662 -17.83772988 0.00810918539 0.06023506826 0.00984 0.01168970277 + 14 4 103.4647206 -19.30816075 -19.30159325 0.001641875814 0.08325884021 0.004756 0.01308430812 + 15 4 107.3699915 -19.20438939 -19.20780056 0.0008527912821 0.05045401328 0.000514 0.008330624503 + 16 4 112.3942784 -19.0449568 -19.02621709 0.004684928181 0.06542263844 0.00049 0.01083729791 + 17 4 119.5073443 -18.7116458 -18.68388388 0.00694047906 0.03149028764 0.005468 0.006171255461 + 18 8 125 -24.90402469 -24.90732287 0.0004122725924 2.120052354e-13 0 3.533631721e-14 + 19 8 125.751501 -25.32593152 -25.33111609 0.000648070627 1.855681908e-13 0 2.977248078e-14 + 20 8 125 -34.1306733 -34.11351114 0.00214526983 2.107129136e-14 0 3.234263281e-15 + 21 8 126.506008 -25.73866893 -25.74566406 0.0008743906955 3.068919123e-13 0 5.246728977e-14 + 22 8 127.263527 -26.14241366 -26.1510292 0.001076942689 4.443348898e-13 0 7.630007737e-14 + 23 8 128.024064 -26.53733606 -26.54747446 0.001267300611 3.650160727e-13 0 6.500355809e-14 + 24 8 128.787625 -26.92360021 -26.93512423 0.001440502614 2.360835421e-13 0 3.975523614e-14 + 25 8 129.554216 -27.30136406 -27.3140736 0.001588692672 3.658450198e-13 0 6.010007307e-14 + 26 8 130.323843 -27.67077954 -27.68445805 0.001709813913 1.712785934e-13 0 2.999452538e-14 + 27 8 131.096512 -28.03199274 -28.04644254 0.001806225048 1.533791492e-13 0 2.552587771e-14 + 28 8 131.872229 -28.38514408 -28.400158 0.001876739913 1.164238116e-13 0 2.002102188e-14 + 29 8 132.651 -28.7303685 -28.74572124 0.001919092806 2.893581151e-13 0 4.934941344e-14 + 30 8 133.432831 -29.06779564 -29.0832711 0.001934432199 1.391778701e-13 0 2.377727644e-14 + 31 8 132.651 -35.59602814 -35.60415475 0.001015826139 1.122420132e-13 0 1.753298217e-14 + 32 8 134.217728 -29.3975501 -29.41294262 0.001924065454 3.038656689e-13 0 4.987676938e-14 + 33 8 135.005697 -29.71975159 -29.73481243 0.001882604646 1.515014749e-13 0 2.575717417e-14 + 34 8 135.796744 -30.03451525 -30.04902687 0.001813952399 2.876096334e-13 0 4.718910448e-14 + 35 8 136.590875 -30.34195182 -30.35573414 0.001722790348 3.38400877e-13 0 5.85411349e-14 + 36 8 137.388096 -30.64216792 -30.65504269 0.001609346582 4.726965504e-13 0 8.307706375e-14 + 37 8 138.188413 -30.93526631 -30.94704781 0.001472687261 4.109208686e-13 0 6.826483823e-14 + 38 8 138.991832 -31.22134616 -31.23186179 0.001314453749 1.218514658e-13 0 2.031245542e-14 + 39 8 139.798359 -31.50050329 -31.50962505 0.001140220421 2.015321164e-13 0 3.149332647e-14 + 40 8 140.608 -31.77283045 -31.78044211 0.0009514570428 2.106780929e-13 0 3.373227623e-14 + 41 8 141.420761 -32.03841763 -32.04448224 0.0007580758701 3.291275771e-13 0 5.363764988e-14 + 42 8 140.608 -36.55772971 -36.57876366 0.002629243454 9.469273174e-14 0 1.522483356e-14 + 43 8 142.236648 -32.29735228 -32.30180778 0.0005569373789 2.195289666e-13 0 3.634130034e-14 + 44 8 143.055667 -32.54971961 -32.55240718 0.0003359460022 2.564620474e-13 0 4.091171846e-14 + 45 8 143.877824 -32.79560287 -32.79646907 0.0001082748383 1.388261422e-13 0 2.455905849e-14 + 46 8 144.703125 -33.0350836 -33.0341342 0.000118675575 8.878230772e-14 0 1.40350694e-14 + 47 8 145.531576 -33.26824192 -33.26546078 0.0003476429419 1.107578655e-13 0 1.813364274e-14 + 48 8 146.363183 -33.49515677 -33.4905808 0.0005719957242 1.124750174e-13 0 1.83973207e-14 + 49 8 147.197952 -33.71590615 -33.70959217 0.0007892472898 1.581120916e-13 0 2.577105196e-14 + 50 8 148.035889 -33.93056741 -33.92253789 0.001003690304 1.601498541e-13 0 2.389292468e-14 + 51 8 148.877 -34.13921746 -34.12960189 0.001201946146 1.299656777e-13 0 2.102484853e-14 + 52 8 149.721291 -34.34193297 -34.3308093 0.001390459219 2.114973405e-13 0 3.46759658e-14 + 53 8 148.877 -37.11337019 -37.12608044 0.001588781299 4.438547723e-14 0 6.519942956e-15 + 54 8 150.568768 -34.53879064 -34.52629014 0.001562562212 3.57767505e-13 0 5.77038417e-14 + 55 8 151.419437 -34.72986733 -34.71610965 0.001719709628 1.129431907e-13 0 1.711131237e-14 + 56 8 152.273304 -34.9152403 -34.90038699 0.001856663168 9.209632916e-14 0 1.458092906e-14 + 57 8 153.130375 -35.09498734 -35.07920914 0.001972275052 1.651847707e-13 0 2.654358215e-14 + 58 8 153.990656 -35.26918695 -35.25266839 0.002064820348 2.178540205e-13 0 3.863113533e-14 + 59 8 154.854153 -35.43791845 -35.42083938 0.002134883141 2.275918207e-13 0 3.872827984e-14 + 60 8 155.720872 -35.60126206 -35.58377308 0.002186122667 2.013056315e-13 0 3.199292683e-14 + 61 8 156.590819 -35.75929906 -35.74165769 0.002205171711 3.270916194e-13 0 5.238864897e-14 + 62 8 157.464 -35.9121118 -35.89454795 0.002195480918 1.566843717e-13 0 2.638630055e-14 + 63 8 158.340421 -36.05978373 -36.04247856 0.002163146364 1.471988685e-13 0 2.336556874e-14 + 64 8 157.464 -37.32735447 -37.32262953 0.0005906170637 3.985130574e-14 0 5.104321388e-15 + 65 8 159.220088 -36.20239947 -36.18557035 0.00210364029 1.763124698e-13 0 2.87964097e-14 + 66 8 160.103007 -36.34004476 -36.32389911 0.002018206127 5.697726866e-14 0 9.344377124e-15 + 67 8 160.989184 -36.47280642 -36.45752485 0.001910196485 1.975928454e-13 0 2.924975077e-14 + 68 8 161.878625 -36.60077232 -36.58655803 0.001776786564 1.555190252e-13 0 2.624289674e-14 + 69 8 162.771336 -36.72403126 -36.71102998 0.00162516042 1.412460708e-13 0 2.504940699e-14 + 70 8 163.667323 -36.84267287 -36.83107858 0.00144928636 2.003522571e-13 0 3.272844958e-14 + 71 8 164.566592 -36.95678745 -36.94671248 0.001259371456 2.802794912e-13 0 4.816517555e-14 + 72 8 165.469149 -37.06646582 -37.05803876 0.001053382772 1.501596136e-13 0 2.396925251e-14 + 73 8 166.375 -37.17179911 -37.16514204 0.0008321341323 5.511762558e-14 0 8.525587643e-15 + 74 8 167.284151 -37.27287855 -37.26803657 0.0006052473145 9.834232472e-14 0 1.762479052e-14 + 75 8 166.375 -37.24337005 -37.23643929 0.0008663449821 7.193383609e-14 0 9.097007751e-15 + 76 8 168.196608 -37.3697952 -37.36679872 0.0003745603949 1.247370278e-13 0 2.163547119e-14 + 77 8 169.112377 -37.46263974 -37.46157771 0.0001327534529 1.644603556e-13 0 2.518124598e-14 + 78 8 170.031464 -37.55150212 -37.55237754 0.0001094280476 1.000876217e-13 0 1.617918762e-14 + 79 8 170.953875 -37.63647131 -37.6392704 0.0003498868469 1.237283914e-13 0 2.00719071e-14 + 80 8 171.879616 -37.71763497 -37.72232209 0.0005858902543 1.1589855e-13 0 1.841351146e-14 + 81 8 172.808693 -37.79507914 -37.80157766 0.0008123150872 1.562897313e-13 0 2.502165142e-14 + 82 8 173.741112 -37.86888791 -37.87745843 0.001071315566 9.890270877e-14 0 1.448378454e-14 + 83 8 174.676879 -37.93914308 -37.94934999 0.001275863594 4.971171589e-14 0 7.433868336e-15 + 84 8 175.616 -38.00592389 -38.01765923 0.001466916916 2.357725957e-13 0 4.002816597e-14 + 85 8 176.558481 -38.06930668 -38.08244214 0.001641931917 9.399919782e-14 0 1.53233907e-14 + 86 8 175.616 -36.91159044 -36.92303918 0.0014310923 1.339836444e-13 0 2.427135868e-14 + 87 8 177.504328 -38.12936462 -38.14373382 0.001796150207 8.346269116e-14 0 1.405126016e-14 + 88 8 178.453547 -38.18616744 -38.20162048 0.001931630609 7.090560403e-14 0 1.097039126e-14 + 89 8 179.406144 -38.23978123 -38.25614712 0.00204573683 2.0462588e-13 0 3.108624469e-14 + 90 8 180.362125 -38.29026825 -38.30736293 0.002136834871 1.332582387e-13 0 2.197316403e-14 + 91 8 181.321496 -38.33768682 -38.35533434 0.002205940396 2.138344018e-13 0 3.67298784e-14 + 92 8 182.284263 -38.3820912 -38.40014053 0.002256166343 9.767720229e-14 0 1.706389659e-14 + 93 8 183.250432 -38.42353164 -38.44178079 0.002281143553 5.579154461e-14 0 9.012466699e-15 + 94 8 184.220009 -38.46205442 -38.48039501 0.002292573571 1.271642832e-13 0 2.144118216e-14 + 95 8 185.193 -38.497702 -38.51595497 0.002281621574 9.534022447e-14 0 1.486658019e-14 + 96 8 186.169411 -38.53051324 -38.54855587 0.00225532886 1.343761993e-13 0 2.300705922e-14 + 97 8 185.193 -36.40728171 -36.42582461 0.002317863018 3.728109844e-14 0 5.238184183e-15 + 98 8 187.149248 -38.56052374 -38.57822204 0.002212287058 1.210326629e-13 0 2.001177002e-14 + 99 8 188.132517 -38.58776624 -38.60507996 0.002164215247 1.827469955e-13 0 2.709002004e-14 + 100 8 189.119224 -38.61227107 -38.62911702 0.002105744085 1.11818836e-13 0 1.864538616e-14 + 101 8 190.109375 -38.63406676 -38.65037737 0.002038826527 4.734898438e-14 0 8.10983225e-15 + 102 8 191.102976 -38.65318065 -38.66895988 0.00197240398 4.766169611e-13 0 7.396340485e-14 + 103 8 192.100033 -38.66963957 -38.68491445 0.001909359901 3.949754638e-14 0 6.445365075e-15 + 104 8 193.100552 -38.68347056 -38.69826028 0.0018487148 6.030624548e-14 0 9.948928255e-15 + 105 8 194.104539 -38.69470157 -38.70903762 0.001792006038 9.213473725e-14 0 1.528927448e-14 + 106 8 195.112 -38.70336215 -38.71735037 0.001748527793 1.109561733e-13 0 1.686310235e-14 + 107 8 196.122941 -38.70948404 -38.72316577 0.001710215895 6.429045107e-14 0 1.149239847e-14 + 108 8 195.112 -35.7778757 -35.78277343 0.00061221655 2.431616332e-14 0 3.581646775e-15 + 109 8 197.137368 -38.71310172 -38.72661844 0.001689590126 5.158256025e-14 0 8.690964615e-15 + 110 8 198.155287 -38.7142527 -38.72767843 0.001678216549 6.295437039e-14 0 1.001296846e-14 + 111 8 199.176704 -38.71297772 -38.72640441 0.001678335766 1.486959607e-13 0 2.249314739e-14 + 112 8 200.201625 -38.70932072 -38.72284809 0.001690921727 7.483452632e-14 0 1.283796564e-14 + 113 8 201.230056 -38.70332849 -38.71708504 0.001719568745 7.139256276e-14 0 1.011472084e-14 + 114 8 202.262003 -38.69505027 -38.70909826 0.001755998973 6.964302642e-14 0 1.121769778e-14 + 115 8 203.297472 -38.68453702 -38.69896441 0.001803424077 1.020500203e-13 0 1.557006477e-14 + 116 8 204.336469 -38.67184068 -38.68669915 0.001857308565 9.935211667e-14 0 1.716416722e-14 + 117 8 205.379 -38.65701341 -38.67236985 0.001919555536 8.333501328e-14 0 1.49671038e-14 + 118 8 206.425071 -38.64010685 -38.65601166 0.001988100659 3.510246123e-14 0 6.352462501e-15 + 119 8 205.379 -35.04118028 -35.02683676 0.001792939447 5.615527816e-15 0 6.958062516e-16 + 120 8 207.474688 -38.62117171 -38.63763952 0.002058475908 6.191049403e-14 0 9.797560927e-15 + 121 8 208.527857 -38.60025741 -38.61729887 0.002130182498 4.810564452e-14 0 6.746513099e-15 + 122 8 209.584584 -38.57741206 -38.59504202 0.002203745201 3.945529953e-14 0 6.402572273e-15 + 123 8 210.644875 -38.55268252 -38.57091757 0.002279381049 3.772859434e-14 0 6.467852489e-15 + 124 8 211.708736 -38.52611453 -38.54483207 0.002339693042 8.68311853e-14 0 1.290685828e-14 + 125 8 212.776173 -38.49775274 -38.51692278 0.002396254899 3.451612793e-13 0 6.290533311e-14 + 126 8 213.847192 -38.46764082 -38.48723722 0.002449550179 4.41984402e-14 0 7.712912938e-15 + 127 8 214.921799 -38.4358214 -38.45580608 0.002498084944 1.269043508e-13 0 2.107469528e-14 + 128 8 216 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config # atoms volume energy DFT energy energy error force DFT force force error + 1707 63 1604.70183 -302.4723613 -301.963864 0.00807138611 0.7503228209 1.255303072 0.0411580261 + 1708 63 1604.70183 -302.5717986 -302.0639546 0.008061015576 0.6187164138 0.1439802587 0.02075486367 + 1709 63 1604.70183 -302.5825981 -302.0650808 0.008214560288 0.6244236845 0.1518789276 0.02150426704 + 1710 63 1604.70183 -302.5901442 -302.0666063 0.008310125706 0.6198998723 0.06759786497 0.02257459914 + 1711 63 1604.70183 -302.593363 -302.066815 0.008357905249 0.6199076487 0.07299485635 0.02333115775 + 1712 63 1604.70183 -302.5945672 -302.0672434 0.008370219359 0.630274001 0.03153428306 0.02339946701 + 1713 63 1604.70183 -302.5950709 -302.0673202 0.008376994643 0.6357040225 0.03175548866 0.02354731292 + 1714 63 1604.70183 -302.5957252 -302.0673961 0.008386175162 0.637111431 0.0141777282 0.02371649196 + 1715 63 1604.70183 -302.5957163 -302.067397 0.008386021098 0.6370587111 0.01392129466 0.02371037802 + 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0.0003404644159 0.3485633579 0.07390057041 0.01757646984 + 1774 63 1604.70183 -300.8826168 -300.9027788 0.000320032806 0.3445418235 0.08547472507 0.01764048595 + 1775 63 1604.70183 -300.8843564 -300.9033786 0.0003019393787 0.340641137 0.06234713001 0.01751041824 + 1776 63 1604.70183 -300.8848447 -300.9034138 0.0002947492049 0.3409421669 0.08066884258 0.01765797968 + 1777 63 1604.70183 -300.8866912 -300.903892 0.0002730290476 0.3352449255 0.06653314188 0.01747264198 + 1778 63 1604.70183 -300.8900552 -300.9042326 0.0002250376891 0.3295433142 0.1065524981 0.01776518759 + 1779 63 1604.70183 -300.8914458 -300.9046115 0.0002089783543 0.323406022 0.08556001491 0.0175519089 + 1780 63 1604.70183 -300.895163 -300.9051837 0.0001590574148 0.309224247 0.0656817627 0.01711876094 + 1781 63 1604.70183 -300.8187471 -300.8329203 0.0002249710683 0.66864894 0.7696926803 0.02893295017 + 1782 63 1604.70183 -300.9006657 -300.9039288 5.179512331e-05 0.3015549559 0.1959501679 0.01784227538 + 1783 63 1604.70183 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0.02714672019 + 1793 63 1604.70183 -300.9118449 -300.9051298 0.0001065894855 0.2734464626 0.1256294185 0.01463001989 + 1794 63 1604.70183 -300.9142963 -300.9048357 0.0001501672728 0.2662175163 0.1107049978 0.01404799852 + 1795 63 1604.70183 -300.8440167 -300.8676537 0.0003751906939 0.5188260296 0.4282552364 0.02256107812 + 1796 63 1604.70183 -300.8533013 -300.8785697 0.0004010870151 0.5278911297 0.4623712699 0.02278426515 + 1797 63 1604.70183 -300.8631711 -300.8902517 0.0004298512535 0.4598639491 0.2758713346 0.019775999 + 1798 63 1604.70183 -300.868526 -300.8946842 0.0004152100696 0.4364336409 0.2591136678 0.01977322923 + 1799 63 1604.70183 -300.8732182 -300.8986431 0.0004035700916 0.3865654608 0.1411599181 0.01802163002 + 1800 63 1604.70183 -300.8747167 -300.8991785 0.0003882834203 0.3761269693 0.1663823221 0.0180423025 +# s_vv.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1801 62 1604.70183 -294.9672599 -294.8464567 0.001948438254 1.218592891 1.936865193 0.07017898882 + 1802 62 1604.70183 -295.0806403 -295.0536882 0.0004347107556 0.4790988623 0.08041896133 0.02586848956 + 1803 62 1604.70183 -295.0802893 -295.0537321 0.0004283418966 0.4769065652 0.07305595364 0.02581295717 + 1804 62 1604.70183 -295.082277 -295.0540018 0.0004560523149 0.4827633663 0.04177577511 0.0261722975 + 1805 62 1604.70183 -295.0831119 -295.0539914 0.0004696866105 0.4862810393 0.04851777377 0.0263634702 + 1806 62 1604.70183 -295.084722 -295.0539856 0.0004957492172 0.4859169347 0.02910152903 0.02721708228 + 1807 62 1604.70183 -295.0851873 -295.053941 0.0005039725832 0.4862267386 0.03746575669 0.02747371134 + 1808 62 1604.70183 -295.0865698 -295.053892 0.0005270617212 0.491291173 0.0277012169 0.02755786861 + 1809 62 1604.70183 -295.087454 -295.0538036 0.0005427479138 0.4947408414 0.03202675709 0.02758035141 + 1810 62 1604.70183 -295.0882799 -295.0537477 0.0005569707518 0.4985048115 0.02262651179 0.02774193499 + 1811 62 1604.70183 -295.0881928 -295.0537638 0.0005553056396 0.4980384905 0.01969124237 0.02772529649 + 1812 62 1604.70183 -295.0299407 -294.970757 0.0009545770193 0.7396456888 0.805841392 0.04335219622 + 1813 62 1604.70183 -295.0386565 -294.9904052 0.0007782470124 0.6635399904 0.5736876726 0.03643190175 + 1814 62 1604.70183 -295.0444726 -295.005392 0.0006303314528 0.5735987201 0.4288010958 0.03344109746 + 1815 62 1604.70183 -295.0497423 -295.0199643 0.0004802911362 0.4468853577 0.4788589248 0.03319399744 + 1816 62 1604.70183 -295.0511289 -295.0334233 0.0002855751486 0.412914223 0.3523211178 0.02798643806 + 1817 62 1604.70183 -295.0579787 -295.0457463 0.0001972962478 0.4728593576 0.364632667 0.02225997414 + 1818 62 1604.70183 -295.0715407 -295.0529039 0.0003005931017 0.4519887681 0.1424499642 0.02461639629 + 1819 62 1604.70183 -295.075468 -295.0528367 0.0003650211985 0.4598058593 0.1613427988 0.02601893431 + 1820 62 1604.70183 -295.6437402 -295.7667974 0.001984794478 1.101951383 1.241933429 0.07065064344 + 1821 62 1604.70183 -295.6584317 -295.8428527 0.002974532108 0.9059245159 0.06042308731 0.05397637275 + 1822 62 1604.70183 -295.6569539 -295.8430049 0.003000823493 0.9094440307 0.06690064222 0.05432239756 + 1823 62 1604.70183 -295.6564417 -295.8432599 0.003013196244 0.9085919464 0.03776811079 0.0541815139 + 1824 62 1604.70183 -295.6563667 -295.8432638 0.003014469616 0.9086613285 0.04101536582 0.0541603965 + 1825 62 1604.70183 -295.6563009 -295.8433898 0.003017563205 0.9083144105 0.02632908316 0.05437937781 + 1826 62 1604.70183 -295.6561776 -295.8434206 0.003020049312 0.9084065836 0.03543869754 0.05456180745 + 1827 62 1604.70183 -295.6557963 -295.8435125 0.003027680833 0.9083240905 0.02411023484 0.05431494177 + 1828 62 1604.70183 -295.6555947 -295.8435306 0.00303122537 0.9083567026 0.03077112026 0.05419333611 + 1829 62 1604.70183 -295.6552005 -295.8436004 0.003038707443 0.9077274908 0.01562662785 0.05419756291 + 1830 62 1604.70183 -295.6550681 -295.8436057 0.003040928899 0.9075878917 0.01708384052 0.05421249554 + 1831 62 1604.70183 -295.6648112 -295.8167845 0.002451182587 0.9539499354 0.4894330363 0.05675946661 + 1832 62 1604.70183 -295.6653242 -295.8230259 0.002543575659 0.9619624781 0.3758007258 0.05332120959 + 1833 62 1604.70183 -295.669588 -295.8292232 0.002574759832 0.9252453911 0.2702858705 0.0539704111 + 1834 62 1604.70183 -295.6742885 -295.83394 0.002575022934 0.8769729734 0.3148796555 0.05736904735 + 1835 62 1604.70183 -295.6707998 -295.8386637 0.002707482523 0.8782946659 0.1730625895 0.0560009008 + 1836 62 1604.70183 -295.6665416 -295.8399442 0.002796816345 0.8904229731 0.1749793019 0.05515358217 + 1837 62 1604.70183 -295.6633037 -295.8416248 0.002876145486 0.8955998748 0.1010047833 0.05420821043 + 1838 62 1604.70183 -295.6604964 -295.8420227 0.00292784398 0.9024681482 0.1152879517 0.05365567368 + 1839 62 1604.70183 -295.0461481 -294.8382597 0.003353038484 1.376007463 2.058118771 0.07224160463 + 1840 62 1604.70183 -295.1913814 -295.0875434 0.001674805691 0.5384196148 0.1272566374 0.02884710964 + 1841 62 1604.70183 -295.1933389 -295.0877404 0.001703201426 0.5410283372 0.1535920653 0.02886210343 + 1842 62 1604.70183 -295.1981877 -295.0897485 0.00174901827 0.5321510958 0.0919085924 0.02901561245 + 1843 62 1604.70183 -295.200779 -295.0902028 0.001783487411 0.5323027483 0.1148826245 0.0291975135 + 1844 62 1604.70183 -295.2038752 -295.0912372 0.001816742655 0.5270744721 0.07476920569 0.03063740088 + 1845 62 1604.70183 -295.2039072 -295.091241 0.001817196234 0.5270243274 0.07566021039 0.03064624634 + 1846 62 1604.70183 -295.204807 -295.0919271 0.001820643746 0.5297843394 0.05720549079 0.03055348833 + 1847 62 1604.70183 -295.2056422 -295.0923212 0.001827758618 0.5355035428 0.08758261141 0.03054338637 + 1848 62 1604.70183 -295.2059626 -295.0928299 0.001824721919 0.5401130703 0.05949483075 0.03049009024 + 1849 62 1604.70183 -295.2062009 -295.0932507 0.001821776549 0.5493673198 0.05423584132 0.03047836645 + 1850 62 1604.70183 -295.1209612 -294.981282 0.002252891456 0.8897996853 0.9234967041 0.04631741112 + 1851 62 1604.70183 -295.2065108 -295.0935197 0.001822437283 0.54608975 0.03621646964 0.03069436061 + 1852 62 1604.70183 -295.2068164 -295.0937106 0.001824287496 0.5427350597 0.04645181891 0.03111035478 + 1853 62 1604.70183 -295.206795 -295.0938805 0.001821201387 0.542289608 0.03076074258 0.03089061049 + 1854 62 1604.70183 -295.2067584 -295.093914 0.001820072237 0.5423513532 0.03399974318 0.03080694168 + 1855 62 1604.70183 -295.2065054 -295.0939969 0.001814654016 0.5431894835 0.02214248645 0.03079316353 + 1856 62 1604.70183 -295.2062055 -295.0940078 0.001809639985 0.5444393002 0.03072664822 0.03075298998 + 1857 62 1604.70183 -295.205989 -295.0940237 0.001805892068 0.5439592622 0.01965117363 0.03070060288 + 1858 62 1604.70183 -295.2058644 -295.0940064 0.001804160999 0.5438513129 0.02250610148 0.03064219726 + 1859 62 1604.70183 -295.13325 -295.0077715 0.002023846035 0.8068358492 0.6723254144 0.04044178823 + 1860 62 1604.70183 -295.1436331 -295.0284846 0.001857234389 0.7267919929 0.4990357282 0.03730438599 + 1861 62 1604.70183 -295.1525145 -295.0474413 0.001694729171 0.6685615954 0.5617965412 0.03668174015 + 1862 62 1604.70183 -295.1609362 -295.0650615 0.001546366017 0.6192067901 0.3763318358 0.03169583822 + 1863 62 1604.70183 -295.1686429 -295.0746943 0.00151529915 0.6225145556 0.4005004763 0.02822416942 + 1864 62 1604.70183 -295.1809286 -295.083709 0.001568057798 0.5558429155 0.1971474907 0.02853862703 + 1865 62 1604.70183 -295.1849742 -295.0842832 0.001624048373 0.5478533467 0.2301211223 0.02973137408 +# vP.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1866 215 5415.868678 -1036.385715 -1036.518623 0.0006181733332 0.2431233829 0.1455333724 0.005585521055 + 1867 215 5415.868678 -1036.384949 -1036.524675 0.0006498895246 0.2141173893 0.04865629092 0.00529898731 + 1868 215 5415.868678 -1036.385733 -1036.519724 0.0006232139374 0.235014552 0.1182395714 0.00558028699 + 1869 215 5415.868678 -1036.385495 -1036.521456 0.0006323721406 0.2251511787 0.1204748543 0.005807924957 + 1870 215 5415.868678 -1036.385246 -1036.521815 0.0006352031266 0.225887845 0.1537923189 0.006003361061 + 1871 215 5415.868678 -1036.385015 -1036.522616 0.0006400020199 0.2255660556 0.1181713349 0.005730052687 + 1872 215 5415.868678 -1036.384202 -1036.523741 0.0006490150934 0.2372088591 0.09590202083 0.005383730036 + 1873 215 5415.868678 -1036.38431 -1036.524159 0.0006504598813 0.2337842778 0.06651800554 0.005128186479 + 1874 215 5415.868678 -1036.384343 -1036.524443 0.0006516260193 0.2332451848 0.06506700127 0.004942329637 + 1875 215 5415.868678 -1036.384694 -1036.524643 0.0006509222256 0.2225473259 0.03789590619 0.005057838722 +# vv.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1876 214 5415.868678 -1030.597339 -1030.827092 0.00107361233 0.6568010127 0.3690492999 0.0163065602 + 1877 214 5415.868678 -1030.594629 -1030.831236 0.0011056399 0.6357552261 0.206246824 0.01610434446 + 1878 214 5415.868678 -1030.590721 -1030.832172 0.001128277401 0.6329388724 0.1753841469 0.01617119335 + 1879 214 5415.868678 -1030.586604 -1030.833731 0.001154798659 0.622831011 0.1305811393 0.01575711862 + 1880 214 5415.868678 -1030.574281 -1030.835231 0.001219390099 0.6058441093 0.1712622619 0.01462296559 + 1881 214 5415.868678 -1030.577119 -1030.835309 0.001206496713 0.6078344155 0.1384739781 0.0149084475 + 1882 214 5415.868678 -1030.573021 -1030.836422 0.001230843439 0.5944631515 0.08661607918 0.01427931238 + 1883 214 5415.868678 -1031.088359 -1031.461821 0.001745151303 1.034421614 0.2826455022 0.02606357092 + 1884 214 5415.868678 -1031.091064 -1031.465067 0.001747677127 0.9999048413 0.2065295166 0.02710925733 + 1885 214 5415.868678 -1031.094371 -1031.4678 0.00174499978 0.9485372815 0.2160317144 0.02943944547 + 1886 214 5415.868678 -1031.088638 -1031.470432 0.001784087942 0.9757776537 0.1228543654 0.02787463064 + 1887 214 5415.868678 -1031.081777 -1031.471654 0.001821852033 1.009792825 0.1258656337 0.026410081 + 1888 214 5415.868678 -1031.080586 -1031.472689 0.001832259675 0.9991562544 0.07554789307 0.02736556898 + 1889 214 5415.868678 -1031.078938 -1031.473011 0.00184146258 0.9907336313 0.110225689 0.02845759869 + 1890 214 5415.868678 -1031.07504 -1031.4736 0.001862430081 1.000961382 0.07186162854 0.02803213684 + 1891 214 5415.868678 -1030.690689 -1030.838186 0.0006892363267 0.7780571869 0.4067819182 0.01689825621 + 1892 214 5415.868678 -1030.690244 -1030.843044 0.0007140167877 0.7445713294 0.2451309087 0.01688677179 + 1893 214 5415.868678 -1030.687684 -1030.844175 0.0007312652947 0.7279686394 0.2296418926 0.01780386462 + 1894 214 5415.868678 -1030.684559 -1030.846722 0.00075777015 0.7177620911 0.1735900426 0.01718475276 diff --git a/examples/PACKAGES/pod/InP/InP_training_errors.pod b/examples/PACKAGES/pod/InP/InP_training_errors.pod new file mode 100644 index 0000000000..475faf24e0 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_training_errors.pod @@ -0,0 +1,27 @@ +**************** Begin of Error Analysis for the Training Data Set **************** +-------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +-------------------------------------------------------------------------------------------- +Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 +EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015463 +Shear.xyz 346 2768 0.000415 0.000640 0.008336 0.012865 +Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 +aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 +aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 +aa.xyz 20 4320 0.001991 0.001991 0.016735 0.027955 +iIn.xyz 41 8897 0.001548 0.001687 0.013910 0.025462 +iP.xyz 100 21700 0.001090 0.001203 0.009692 0.018549 +s_aIn.xyz 121 7744 0.000856 0.000889 0.011041 0.017399 +s_aP.xyz 72 4608 0.002255 0.003587 0.032425 0.045878 +s_aa.xyz 18 1152 0.001198 0.001200 0.037169 0.047713 +s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 +s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 +s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 +s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025819 +s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 +vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 +vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 +-------------------------------------------------------------------------------------------- +All files 1894 118214 0.001288 0.001855 0.018109 0.032649 +-------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/InP/README.md b/examples/PACKAGES/pod/InP/README.md new file mode 100644 index 0000000000..9555fa2123 --- /dev/null +++ b/examples/PACKAGES/pod/InP/README.md @@ -0,0 +1,16 @@ +### POD example for InP + +We will fit a potential to the `InP` training data in the `XYZ` directory, which houses `.xyz` files + +Please download the training data from [the repo](https://github.com/cesmix-mit/pod-examples/tree/main/JCP2023_InP/XYZ) + +Fit POD with + + lmp -in in.fitpod + +This creates `InP_coefficients.pod` for the linear model, which we can use to run MD with + + lmp -in in.pod + + + diff --git a/examples/PACKAGES/pod/InP/in.fitpod b/examples/PACKAGES/pod/InP/in.fitpod new file mode 100644 index 0000000000..cfb230c7d6 --- /dev/null +++ b/examples/PACKAGES/pod/InP/in.fitpod @@ -0,0 +1 @@ +fitpod InP_param.pod InP_data.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta_Quadratic/in.pod b/examples/PACKAGES/pod/InP/in.pod similarity index 63% rename from examples/PACKAGES/pod/Ta_Quadratic/in.pod rename to examples/PACKAGES/pod/InP/in.pod index bde2df00a1..81a0998971 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/in.pod +++ b/examples/PACKAGES/pod/InP/in.pod @@ -1,13 +1,13 @@ -# Demonstrate POD Ta potential +# Demonstrate POD potential for InP # Initialize simulation variable nsteps index 100 variable nrep equal 4 -variable a equal 3.316 +variable a equal 5.83 units metal -# generate the box and atom positions using a BCC lattice +# generate the box and atom positions using a FCC lattice variable nx equal ${nrep} variable ny equal ${nrep} @@ -15,17 +15,17 @@ variable nz equal ${nrep} boundary p p p -lattice bcc $a +lattice diamond $a region box block 0 ${nx} 0 ${ny} 0 ${nz} -create_box 1 box -create_atoms 1 box - -mass 1 180.88 +create_box 2 box +create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 +mass 1 114.76 +mass 2 30.98 # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +pair_coeff * * InP_param.pod InP_coefficients.pod In P # Setup output @@ -44,4 +44,3 @@ velocity all create 300.0 4928459 loop geom fix 1 all nve run ${nsteps} - diff --git a/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.1 b/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.1 new file mode 100644 index 0000000000..c5bd10bac8 --- /dev/null +++ b/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.1 @@ -0,0 +1,163 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +fitpod InP_param.pod InP_data.pod +**************** Begin of POD Potentials **************** +species: In P +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 0.8 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 2 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 12 +number of local descriptors per element for three-body potential: 75 +number of local descriptors per element for four-body potential: 64 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 152 +number of global descriptors: 304 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: InP +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +save pod descriptors: 0 +compute pod descriptors: 0 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +-------------------------------------------------------- + data file | number of configurations | number of atoms +-------------------------------------------------------- + Bulk.xyz | 1 | 8 + EOS.xyz | 268 | 2080 + Shear.xyz | 346 | 2768 + Strain.xyz | 163 | 1304 + aIn.xyz | 54 | 11664 + aP.xyz | 21 | 4536 + aa.xyz | 20 | 4320 + iIn.xyz | 41 | 8897 + iP.xyz | 100 | 21700 + s_aIn.xyz | 121 | 7744 + s_aP.xyz | 72 | 4608 + s_aa.xyz | 18 | 1152 + s_iIn.xyz | 144 | 9360 + s_iP.xyz | 337 | 21905 + s_vIn.xyz | 17 | 1071 + s_vP.xyz | 77 | 4851 + s_vv.xyz | 65 | 4030 + vP.xyz | 10 | 2150 + vv.xyz | 19 | 4066 +-------------------------------------------------------- +number of files: 19 +number of configurations in all files: 1894 +number of atoms in all files: 118214 +minimum number of atoms: 4 +maximum number of atoms: 217 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 217 +maximum number of atoms in extended domain: 5859 +maximum number of neighbors in extended domain: 1271403 +size of double memory: 5555904 +size of descriptor matrix: 304 x 304 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +Configuration: # 401 +Configuration: # 501 +Configuration: # 601 +Configuration: # 701 +Configuration: # 801 +Configuration: # 901 +Configuration: # 1001 +Configuration: # 1101 +Configuration: # 1201 +Configuration: # 1301 +Configuration: # 1401 +Configuration: # 1501 +Configuration: # 1601 +Configuration: # 1701 +Configuration: # 1801 +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +Configuration: # 401 +Configuration: # 501 +Configuration: # 601 +Configuration: # 701 +Configuration: # 801 +Configuration: # 901 +Configuration: # 1001 +Configuration: # 1101 +Configuration: # 1201 +Configuration: # 1301 +Configuration: # 1401 +Configuration: # 1501 +Configuration: # 1601 +Configuration: # 1701 +Configuration: # 1801 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +-------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +-------------------------------------------------------------------------------------------- +Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 +EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015464 +Shear.xyz 346 2768 0.000415 0.000640 0.008335 0.012863 +Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 +aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 +aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 +aa.xyz 20 4320 0.001991 0.001991 0.016735 0.027955 +iIn.xyz 41 8897 0.001548 0.001687 0.013910 0.025462 +iP.xyz 100 21700 0.001090 0.001203 0.009692 0.018549 +s_aIn.xyz 121 7744 0.000856 0.000889 0.011041 0.017399 +s_aP.xyz 72 4608 0.002255 0.003587 0.032425 0.045878 +s_aa.xyz 18 1152 0.001198 0.001200 0.037169 0.047713 +s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 +s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 +s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 +s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025818 +s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 +vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 +vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 +-------------------------------------------------------------------------------------------- +All files 1894 118214 0.001288 0.001855 0.018109 0.032648 +-------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** +Total wall time: 0:00:27 diff --git a/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.4 b/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.4 new file mode 100644 index 0000000000..928591cbcf --- /dev/null +++ b/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.4 @@ -0,0 +1,163 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +fitpod InP_param.pod InP_data.pod +**************** Begin of POD Potentials **************** +species: In P +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 0.8 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 2 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 12 +number of local descriptors per element for three-body potential: 75 +number of local descriptors per element for four-body potential: 64 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 152 +number of global descriptors: 304 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: InP +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +save pod descriptors: 0 +compute pod descriptors: 0 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +-------------------------------------------------------- + data file | number of configurations | number of atoms +-------------------------------------------------------- + Bulk.xyz | 1 | 8 + EOS.xyz | 268 | 2080 + Shear.xyz | 346 | 2768 + Strain.xyz | 163 | 1304 + aIn.xyz | 54 | 11664 + aP.xyz | 21 | 4536 + aa.xyz | 20 | 4320 + iIn.xyz | 41 | 8897 + iP.xyz | 100 | 21700 + s_aIn.xyz | 121 | 7744 + s_aP.xyz | 72 | 4608 + s_aa.xyz | 18 | 1152 + s_iIn.xyz | 144 | 9360 + s_iP.xyz | 337 | 21905 + s_vIn.xyz | 17 | 1071 + s_vP.xyz | 77 | 4851 + s_vv.xyz | 65 | 4030 + vP.xyz | 10 | 2150 + vv.xyz | 19 | 4066 +-------------------------------------------------------- +number of files: 19 +number of configurations in all files: 1894 +number of atoms in all files: 118214 +minimum number of atoms: 4 +maximum number of atoms: 217 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 217 +maximum number of atoms in extended domain: 5859 +maximum number of neighbors in extended domain: 1271403 +size of double memory: 5555904 +size of descriptor matrix: 304 x 304 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +Configuration: # 401 +Configuration: # 501 +Configuration: # 601 +Configuration: # 701 +Configuration: # 801 +Configuration: # 901 +Configuration: # 1001 +Configuration: # 1101 +Configuration: # 1201 +Configuration: # 1301 +Configuration: # 1401 +Configuration: # 1501 +Configuration: # 1601 +Configuration: # 1701 +Configuration: # 1801 +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +Configuration: # 401 +Configuration: # 501 +Configuration: # 601 +Configuration: # 701 +Configuration: # 801 +Configuration: # 901 +Configuration: # 1001 +Configuration: # 1101 +Configuration: # 1201 +Configuration: # 1301 +Configuration: # 1401 +Configuration: # 1501 +Configuration: # 1601 +Configuration: # 1701 +Configuration: # 1801 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +-------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +-------------------------------------------------------------------------------------------- +Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 +EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015463 +Shear.xyz 346 2768 0.000415 0.000640 0.008336 0.012865 +Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 +aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 +aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 +aa.xyz 20 4320 0.001991 0.001991 0.016735 0.027955 +iIn.xyz 41 8897 0.001548 0.001687 0.013910 0.025462 +iP.xyz 100 21700 0.001090 0.001203 0.009692 0.018549 +s_aIn.xyz 121 7744 0.000856 0.000889 0.011041 0.017399 +s_aP.xyz 72 4608 0.002255 0.003587 0.032425 0.045878 +s_aa.xyz 18 1152 0.001198 0.001200 0.037169 0.047713 +s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 +s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 +s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 +s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025819 +s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 +vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 +vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 +-------------------------------------------------------------------------------------------- +All files 1894 118214 0.001288 0.001855 0.018109 0.032649 +-------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/pod/InP/log.22May24.pod.g++.1 b/examples/PACKAGES/pod/InP/log.22May24.pod.g++.1 new file mode 100644 index 0000000000..99ee0b90b0 --- /dev/null +++ b/examples/PACKAGES/pod/InP/log.22May24.pod.g++.1 @@ -0,0 +1,155 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD potential for InP + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 5.83 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice diamond $a +lattice diamond 5.83 +Lattice spacing in x,y,z = 5.83 5.83 5.83 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0 0 0) to (23.32 23.32 23.32) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 +Created 512 atoms + using lattice units in orthogonal box = (0 0 0) to (23.32 23.32 23.32) + create_atoms CPU = 0.001 seconds + +mass 1 114.76 +mass 2 30.98 + +# POD potential +pair_style pod +pair_coeff * * InP_param.pod InP_coefficients.pod In P +**************** Begin of POD Potentials **************** +species: In P +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 0.8 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 2 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 12 +number of local descriptors per element for three-body potential: 75 +number of local descriptors per element for four-body potential: 64 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 152 +number of global descriptors: 304 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 304 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.244 | 3.244 | 3.244 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.8392777 0 -4.8005754 1561.0654 + 10 291.27079 -4.8381515 0 -4.8005753 1709.509 + 20 266.69372 -4.8349805 0 -4.8005749 2126.86 + 30 230.86163 -4.8303573 0 -4.8005744 2735.6894 + 40 190.64668 -4.8251686 0 -4.8005738 3416.9247 + 50 153.9516 -4.8204341 0 -4.8005732 4022.2533 + 60 127.93805 -4.8170778 0 -4.8005728 4405.9763 + 70 117.12501 -4.8156828 0 -4.8005727 4475.6131 + 80 122.09497 -4.8163242 0 -4.800573 4231.7934 + 90 139.42686 -4.8185607 0 -4.8005735 3766.8505 + 100 162.84813 -4.8215828 0 -4.8005741 3221.8605 +Loop time of 2.18542 on 1 procs for 100 steps with 512 atoms + +Performance: 1.977 ns/day, 12.141 hours/ns, 45.758 timesteps/s, 23.428 katom-step/s +97.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1829 | 2.1829 | 2.1829 | 0.0 | 99.88 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00080748 | 0.00080748 | 0.00080748 | 0.0 | 0.04 +Output | 0.00033584 | 0.00033584 | 0.00033584 | 0.0 | 0.02 +Modify | 0.00071224 | 0.00071224 | 0.00071224 | 0.0 | 0.03 +Other | | 0.000686 | | | 0.03 + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1451 ave 1451 max 1451 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 17408 ave 17408 max 17408 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 17408 +Ave neighs/atom = 34 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/pod/InP/log.22May24.pod.g++.4 b/examples/PACKAGES/pod/InP/log.22May24.pod.g++.4 new file mode 100644 index 0000000000..67f8575cf5 --- /dev/null +++ b/examples/PACKAGES/pod/InP/log.22May24.pod.g++.4 @@ -0,0 +1,155 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD potential for InP + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 5.83 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice diamond $a +lattice diamond 5.83 +Lattice spacing in x,y,z = 5.83 5.83 5.83 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0 0 0) to (23.32 23.32 23.32) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 +Created 512 atoms + using lattice units in orthogonal box = (0 0 0) to (23.32 23.32 23.32) + create_atoms CPU = 0.001 seconds + +mass 1 114.76 +mass 2 30.98 + +# POD potential +pair_style pod +pair_coeff * * InP_param.pod InP_coefficients.pod In P +**************** Begin of POD Potentials **************** +species: In P +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 0.8 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 2 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 12 +number of local descriptors per element for three-body potential: 75 +number of local descriptors per element for four-body potential: 64 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 152 +number of global descriptors: 304 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 304 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.215 | 3.215 | 3.215 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.8392777 0 -4.8005754 1561.0654 + 10 291.27079 -4.8381515 0 -4.8005753 1709.509 + 20 266.69372 -4.8349805 0 -4.8005749 2126.86 + 30 230.86163 -4.8303573 0 -4.8005744 2735.6894 + 40 190.64668 -4.8251686 0 -4.8005738 3416.9247 + 50 153.9516 -4.8204341 0 -4.8005732 4022.2533 + 60 127.93805 -4.8170778 0 -4.8005728 4405.9763 + 70 117.12501 -4.8156828 0 -4.8005727 4475.6131 + 80 122.09497 -4.8163242 0 -4.800573 4231.7934 + 90 139.42686 -4.8185607 0 -4.8005735 3766.8505 + 100 162.84813 -4.8215828 0 -4.8005741 3221.8605 +Loop time of 0.818141 on 4 procs for 100 steps with 512 atoms + +Performance: 5.280 ns/day, 4.545 hours/ns, 122.228 timesteps/s, 62.581 katom-step/s +94.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.70717 | 0.7255 | 0.75748 | 2.2 | 88.68 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.05765 | 0.088203 | 0.10797 | 6.3 | 10.78 +Output | 0.00030107 | 0.00039215 | 0.00055987 | 0.0 | 0.05 +Modify | 0.00051915 | 0.00059064 | 0.00069306 | 0.0 | 0.07 +Other | | 0.003452 | | | 0.42 + +Nlocal: 128 ave 128 max 128 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 783 ave 783 max 783 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 4352 ave 4352 max 4352 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 17408 +Ave neighs/atom = 34 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/README.md b/examples/PACKAGES/pod/README.md index 2c6db69200..1f7714d4db 100644 --- a/examples/PACKAGES/pod/README.md +++ b/examples/PACKAGES/pod/README.md @@ -3,19 +3,36 @@ Go to `lammps` directory and build with the POD package: cd path/to/lammps - mkdir build-pod - cd build-pod + mkdir build + cd build cmake -C ../cmake/presets/basic.cmake -D PKG_ML-POD=on ../cmake cmake --build . -### Fit a POD potential for tantalum +### Compile LAMMPS/POD with Kokkos + + cmake -C ../cmake/presets/basic.cmake -C ../cmake/presets/kokkos-cuda.cmake -D PKG_ML-POD=on ../cmake + +### Fit a POD potential for Tantalum Go to `lammps/examples/PACKAGES/pod/Ta` directory and run - lmp -in in.podfit + lmp -in Ta_fit.pod -See the README in `lammps/examples/PACKAGES/pod/Ta` for instructions on how to run MD with the potential. +This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with + + lmp -in Ta_mdrun.pod + +### Fit a POD potential for Indium Phosphide + +Go to `lammps/examples/PACKAGES/pod/InP` directory and run + + lmp -in InP_fit.pod + +This creates `InP_coefficients.pod` for the linear model, which we can use to run MD with + + lmp -in InP_mdrun.pod ### Examples for other materials See [https://github.com/cesmix-mit/pod-examples](https://github.com/cesmix-mit/pod-examples) + diff --git a/examples/PACKAGES/pod/Ta/Ta_coeff.pod b/examples/PACKAGES/pod/Ta/Ta_coeff.pod deleted file mode 120000 index ddf9c1426d..0000000000 --- a/examples/PACKAGES/pod/Ta/Ta_coeff.pod +++ /dev/null @@ -1 +0,0 @@ -../../../../potentials/Ta_coeff.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta/Ta_coeff.pod b/examples/PACKAGES/pod/Ta/Ta_coeff.pod new file mode 100644 index 0000000000..ab5e5fd43a --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_coeff.pod @@ -0,0 +1,33 @@ +model_coefficients: 32 0 0 +-4.45745 +29.40034 +-13.69439 +-0.32907 +-0.14786 +-1.35221 +-0.59315 +-26.30409 +-33.37233 +162.42473 +144.67248 +-149.50021 +1.78603 +2.49026 +-11.04768 +-11.14333 +12.40537 +0.48284 +0.39345 +-2.25812 +-1.38908 +1.31551 +0.02974 +-0.05094 +-0.21177 +0.12127 +0.23170 +0.02426 +-0.15305 +-0.10803 +0.25628 +0.01291 diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index 5222e9e600..ab5e5fd43a 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,33 +1,33 @@ -POD_coefficients: 32 --4.44242 -4.10219 -2.36987 -3.92184 --0.83796 --0.79457 --0.26230 --21.24294 --15.38460 --38.44056 -8.29872 --42.54514 -2.79976 -3.76109 -5.23499 -0.04878 -2.96006 -0.09101 --0.19257 --0.24326 --0.16735 -0.53738 -0.02236 --0.00154 -0.02488 --0.00565 -0.07672 --0.05894 --0.05604 --0.12664 -0.11723 -0.00262 +model_coefficients: 32 0 0 +-4.45745 +29.40034 +-13.69439 +-0.32907 +-0.14786 +-1.35221 +-0.59315 +-26.30409 +-33.37233 +162.42473 +144.67248 +-149.50021 +1.78603 +2.49026 +-11.04768 +-11.14333 +12.40537 +0.48284 +0.39345 +-2.25812 +-1.38908 +1.31551 +0.02974 +-0.05094 +-0.21177 +0.12127 +0.23170 +0.02426 +-0.15305 +-0.10803 +0.25628 +0.01291 diff --git a/examples/PACKAGES/pod/Ta/Ta_data.pod b/examples/PACKAGES/pod/Ta/Ta_data.pod index 0933f3e79a..477d27dfed 100644 --- a/examples/PACKAGES/pod/Ta/Ta_data.pod +++ b/examples/PACKAGES/pod/Ta/Ta_data.pod @@ -3,10 +3,11 @@ file_extension xyz path_to_training_data_set "XYZ" path_to_test_data_set "XYZ" +path_to_environment_configuration_set "XYZ" fitting_weight_energy 100.0 fitting_weight_force 1.0 -fitting_regularization_parameter 1e-10 +fitting_regularization_parameter 1e-12 error_analysis_for_training_data_set 1 error_analysis_for_test_data_set 0 @@ -17,4 +18,3 @@ basename_for_output_files Ta # number of digits after the decimal point for pod coefficients precision_for_pod_coefficients 5 - diff --git a/examples/PACKAGES/pod/Ta/Ta_param.pod b/examples/PACKAGES/pod/Ta/Ta_param.pod index 00c01b01a6..f5dbaf9254 100644 --- a/examples/PACKAGES/pod/Ta/Ta_param.pod +++ b/examples/PACKAGES/pod/Ta/Ta_param.pod @@ -1,4 +1,3 @@ -# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 # chemical element symbols species Ta @@ -11,22 +10,37 @@ rin 1.0 # outer cut-off radius rcut 5.0 +# use only for enviroment-adaptive potentials +number_of_environment_clusters 1 + +# principal_components of local descriptors +number_of_principal_components 2 + # polynomial degrees for radial basis functions bessel_polynomial_degree 3 inverse_polynomial_degree 6 -# one-body potential -onebody 1 - # two-body linear POD potential twobody_number_radial_basis_functions 6 # three-body linear POD potential threebody_number_radial_basis_functions 5 -threebody_number_angular_basis_functions 5 +threebody_angular_degree 4 + +# four-body linear POD potential +fourbody_number_radial_basis_functions 0 +fourbody_angular_degree 0 + +# five-body linear POD potential +fivebody_number_radial_basis_functions 0 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 -# four-body linear SNAP potential -fourbody_snap_twojmax 0 -# quadratic POD potential -quadratic_pod_potential 0 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index ff9704ce8a..c1910e232d 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 1 64 -753.4412087 -754.220443 0.01217553565 7.734608752 8.398670477 0.1147177501 - 2 64 -752.99206 -753.865255 0.01364367179 8.845831302 9.134430545 0.128875643 - 3 64 -753.3230789 -754.0221 0.01092220404 8.320493902 9.017261102 0.1155421197 - 4 64 -753.5972757 -754.279613 0.01066151964 7.709417684 8.381725092 0.1058659753 - 5 64 -753.0554721 -753.777209 0.01127713895 8.89827564 9.478314477 0.1191609049 - 6 64 -753.3515905 -754.048643 0.01089144564 7.808950564 8.465317938 0.1128142237 - 7 64 -753.6515992 -754.317603 0.01040630929 7.441773668 8.127690491 0.1024025645 - 8 64 -753.3305668 -753.969161 0.009978033993 8.524333384 9.425464952 0.1066300011 - 9 64 -753.3982699 -754.141988 0.01162059588 8.165654685 8.821346913 0.1141641875 + config # atoms volume energy DFT energy energy error force DFT force force error + 1 64 1191.016129 -753.1698421 -754.220443 0.01641563835 7.40295037 8.398670477 0.1439758999 + 2 64 1191.016129 -752.7395784 -753.865255 0.01758869658 8.280515739 9.134430545 0.1607787343 + 3 64 1191.016129 -753.08785 -754.0221 0.01459765574 7.697535492 9.017261102 0.1420603113 + 4 64 1191.016129 -753.3517402 -754.279613 0.01449801277 7.132364917 8.381725092 0.1340575727 + 5 64 1191.016129 -752.7757043 -753.777209 0.01564851147 8.360253864 9.478314477 0.1513006151 + 6 64 1191.016129 -753.0381763 -754.048643 0.01578854208 7.591838888 8.465317938 0.1285134018 + 7 64 1191.016129 -753.3574797 -754.317603 0.01500192578 7.082010429 8.127690491 0.1223953112 + 8 64 1191.016129 -753.1004299 -753.969161 0.01357392266 7.903578432 9.425464952 0.1365521197 + 9 64 1191.016129 -753.1947122 -754.141988 0.01480118465 7.516622986 8.821346913 0.1457127007 # Displaced_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 10 54 -631.72742 -631.019667 0.01310653789 15.42892812 16.625876 0.264811012 - 11 54 -632.2725892 -631.719595 0.01024063328 14.51788198 15.58666626 0.2236637006 - 12 54 -631.9431698 -631.386255 0.01031323642 15.21539049 15.92378883 0.2259171686 - 13 54 -633.0728554 -632.575826 0.00920424781 13.38472946 14.55977162 0.2050161952 - 14 54 -630.8933737 -630.450212 0.008206698429 16.5539163 16.96340726 0.2366453149 - 15 54 -632.0739208 -631.669379 0.007491515672 15.23887638 16.05757315 0.2280333831 - 16 54 -632.8030856 -632.431277 0.006885343815 14.21127984 14.69810718 0.2026063598 - 17 54 -631.6814096 -630.960068 0.01335817778 14.70924474 15.99073148 0.2283605143 - 18 54 -625.0410285 -623.378198 0.03079315656 23.39224423 24.67640432 0.3504654115 + config # atoms volume energy DFT energy energy error force DFT force force error + 10 54 988.0479474 -631.5404329 -631.019667 0.009643812587 15.64136862 16.625876 0.2725503749 + 11 54 988.0479474 -632.1993857 -631.719595 0.008885012437 14.51345042 15.58666626 0.2369926956 + 12 54 988.0479474 -631.7954039 -631.386255 0.007576831115 15.20757603 15.92378883 0.2310810758 + 13 54 988.0479474 -633.0131535 -632.575826 0.00809865759 13.46782392 14.55977162 0.2185066317 + 14 54 988.0479474 -630.6309514 -630.450212 0.003347025529 17.00218411 16.96340726 0.2580441627 + 15 54 988.0479474 -631.9637644 -631.669379 0.00545158078 15.32548025 16.05757315 0.2336752679 + 16 54 988.0479474 -632.6507522 -632.431277 0.004064355464 14.35795151 14.69810718 0.2158812969 + 17 54 988.0479474 -631.5521869 -630.960068 0.0109651643 14.75319251 15.99073148 0.2285673047 + 18 54 988.0479474 -624.854495 -623.378198 0.02733883252 23.58927768 24.67640432 0.3545478911 # Displaced_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 19 48 -555.9696753 -555.899463 0.001462755232 6.079460735 6.084617063 0.07083484607 - 20 48 -555.9506355 -555.922478 0.0005866147697 6.28112122 6.297071211 0.09285822038 - 21 48 -555.8344979 -555.800269 0.000713101184 6.153574445 6.021098636 0.08137696888 - 22 48 -556.2639568 -556.196151 0.00141262046 5.066504178 5.127955094 0.08649299664 - 23 48 -555.6269121 -555.488929 0.002874647697 6.848109843 7.050223459 0.08116202322 - 24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916326 - 25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196865 - 26 48 -556.0083267 -556.047132 0.0008084440258 5.752828608 5.544452585 0.08224848502 - 27 48 -555.82441 -555.747848 0.001595040721 6.367423657 6.47892568 0.09497869851 + config # atoms volume energy DFT energy energy error force DFT force force error + 19 48 889.0559462 -555.8989975 -555.899463 9.69792269e-06 6.387988875 6.084617063 0.07805905013 + 20 48 889.0559462 -555.8789297 -555.922478 0.000907256654 6.632232564 6.297071211 0.1040918647 + 21 48 889.0559462 -555.7628778 -555.800269 0.0007789836645 6.45057814 6.021098636 0.09471102034 + 22 48 889.0559462 -556.2253041 -556.196151 0.0006073561042 5.301350042 5.127955094 0.09123176401 + 23 48 889.0559462 -555.5406596 -555.488929 0.001077721414 7.195160551 7.050223459 0.08747135986 + 24 48 889.0559462 -556.0330633 -556.027926 0.0001070272218 6.009103539 5.611881174 0.08935441647 + 25 48 889.0559462 -555.9945281 -555.968399 0.0005443553218 6.212902066 5.979217189 0.081244274 + 26 48 889.0559462 -555.9554151 -556.047132 0.001910769529 6.012019145 5.544452585 0.09545132709 + 27 48 889.0559462 -555.7366233 -555.747848 0.0002338482448 6.764939057 6.47892568 0.1011665243 # Elastic_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 28 2 -23.68353253 -23.689367 0.002917237243 0.0006486347527 0.0006222748589 7.696560647e-06 - 29 2 -23.68281295 -23.689888 0.003537526523 0.0006442481331 0.0006166052222 7.353613433e-06 - 30 2 -23.68293438 -23.689996 0.00353080996 0.0009115876426 0.0008810425642 1.183334558e-05 - 31 2 -23.68108003 -23.690957 0.004938485589 1.044193543e-06 0 4.166082999e-07 - 32 2 -23.67919793 -23.690521 0.005661535829 0.0006261455712 0.0005982273815 7.573309962e-06 - 33 2 -23.67785535 -23.69038 0.006262326378 0.0006219476538 0.0005925723585 8.098703345e-06 - 34 2 -23.68415292 -23.689202 0.00252453823 0.0006520193214 0.0006279363025 7.128171197e-06 - 35 2 -23.68169552 -23.690482 0.004393238412 0.0009021557258 0.0008640138888 1.329061297e-05 - 36 2 -23.68301023 -23.689902 0.003445886213 0.0006432418939 0.0006152154094 8.589463686e-06 - 37 2 -23.68063814 -23.690563 0.004962429905 0.0006318669831 0.0006038725031 7.463726891e-06 - 38 2 -23.68337588 -23.690207 0.003415557958 0.001118071502 0.00107369735 1.811741272e-05 - 39 2 -23.68369233 -23.689285 0.00279633424 0.0009215683923 0.000890013483 1.127366011e-05 - 40 2 -23.68344234 -23.689768 0.003162828655 0.001120158205 0.001080249045 1.630224161e-05 - 41 2 -23.68224173 -23.68968 0.003719136062 0.0009070521506 0.0008680034562 1.339908745e-05 - 42 2 -23.68259685 -23.690074 0.003738573623 0.00143649564 0.001373818765 2.432187597e-05 - 43 2 -23.68469428 -23.688108 0.001706858485 0.0006587619148 0.0006336134468 7.932733888e-06 - 44 2 -23.68405177 -23.689241 0.002594615211 0.0009223784492 0.0008880101351 1.189350098e-05 - 45 2 -23.68384626 -23.68952 0.002836868987 0.0009181252225 0.0008860011287 1.116431522e-05 - 46 2 -23.68524763 -23.686278 0.0005151850613 0.0006668258323 0.0006406777661 8.58562287e-06 - 47 2 -23.67629396 -23.690097 0.006901518594 0.0008737523828 0.0008410160522 1.125104926e-05 - 48 2 -23.67835169 -23.690811 0.006229654604 0.0008814028122 0.0008500070588 1.103963422e-05 - 49 2 -23.67981574 -23.690266 0.005225130991 0.001091936388 0.001044322747 1.944706281e-05 - 50 2 -23.68209703 -23.690597 0.004249983197 0.001105769275 0.001050833003 2.242828165e-05 - 51 2 -23.68050418 -23.690673 0.005084408246 0.000631172526 0.0006038907186 7.85857762e-06 - 52 2 -23.68185505 -23.690551 0.00434797299 0.0009022813915 0.0008590064028 1.486707593e-05 - 53 2 -23.68191508 -23.690693 0.004388958442 0.0009013677777 0.0008590110593 1.516503239e-05 - 54 2 -23.68097184 -23.69021 0.004619081961 0.0009000307855 0.0008730051546 9.670733045e-06 - 55 2 -23.68426495 -23.688943 0.002339025274 0.0009232115961 0.0008800306813 1.619629586e-05 - 56 2 -23.67842316 -23.690136 0.005856419419 0.0006239138245 0.000593996633 8.394193459e-06 - 57 2 -23.6849427 -23.687444 0.001250651312 0.0009347957747 0.000903059245 1.290489522e-05 - 58 2 -23.6836322 -23.689801 0.003084401813 0.0009160470298 0.0008740011442 1.424271291e-05 - 59 2 -23.6814842 -23.690408 0.00446190038 8.690218902e-07 0 3.245696976e-07 - 60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221838e-06 - 61 2 -23.67229452 -23.688881 0.008293240443 0.0008566684404 0.0008250054545 1.108928728e-05 - 62 2 -23.6791352 -23.690515 0.005689901939 0.001534883496 0.001475779794 2.124695951e-05 - 63 2 -23.67786743 -23.690551 0.006341785918 0.0006228264143 0.0005996599036 7.295416678e-06 - 64 2 -23.68316372 -23.689487 0.003161641446 0.0006469755816 0.0006194384554 7.530154689e-06 - 65 2 -23.6834063 -23.68986 0.003226849907 0.0009142334935 0.0008860124153 1.052672488e-05 - 66 2 -23.68377813 -23.689288 0.002754934411 0.00145229412 0.001396479144 1.702826801e-05 - 67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762895e-06 - 68 2 -23.67552804 -23.689792 0.007131981721 0.0008698720997 0.0008340587509 1.418233126e-05 - 69 2 -23.67583966 -23.690006 0.007083167888 0.0006146073806 0.0005897694465 8.07065747e-06 - 70 2 -23.6777397 -23.690571 0.006415648131 0.0006207500925 0.0005939781141 7.401996527e-06 - 71 2 -23.68270064 -23.690213 0.003756180649 0.001112284016 0.001084315452 1.142137177e-05 - 72 2 -23.67870666 -23.690617 0.005955171449 0.0006250314539 0.0006024682564 6.623275772e-06 - 73 2 -23.68231586 -23.689761 0.00372256923 0.0009095463313 0.0008790688255 1.222939687e-05 - 74 2 -23.67673328 -23.69027 0.006768359835 7.188704983e-07 0 2.129270726e-07 - 75 2 -23.68164707 -23.690599 0.004475963334 0.0006376044826 0.0006137752031 6.574310078e-06 - 76 2 -23.67997815 -23.69061 0.00531592353 9.698202031e-07 0 3.95870452e-07 - 77 2 -23.68008634 -23.690603 0.005258328411 0.0008923489326 0.0008590331775 1.256831367e-05 - 78 2 -23.68488966 -23.687908 0.001509170978 0.0009340324028 0.0009010105438 1.204104822e-05 - 79 2 -23.6795094 -23.690688 0.005589299031 0.0008890828456 0.0008470064935 1.419626566e-05 - 80 2 -23.68316126 -23.689988 0.003413372454 0.0006451612224 0.0006194465272 7.422528505e-06 - 81 2 -23.68321956 -23.689613 0.003196718897 0.000912899593 0.0008740732235 1.539555522e-05 - 82 2 -23.68181374 -23.690678 0.004432127652 0.0006373963006 0.0006123757017 7.454253265e-06 - 83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119736e-06 - 84 2 -23.68483517 -23.687892 0.001528413806 0.001142179928 0.001112070142 1.229243027e-05 - 85 2 -23.68271169 -23.690132 0.003710155487 0.0009085291666 0.000868018433 1.49999647e-05 - 86 2 -23.68018066 -23.690843 0.005331170668 0.0006305009468 0.0006081134763 5.90881572e-06 - 87 2 -23.67957976 -23.690598 0.005509118787 0.001259431767 0.001217674833 1.243374729e-05 - 88 2 -23.67869549 -23.690656 0.005980257091 0.0006251939788 0.0006024765556 7.13023928e-06 - 89 2 -23.67884961 -23.690254 0.005702197143 0.001084797449 0.001043496047 1.68662339e-05 - 90 2 -23.67961701 -23.690694 0.005538492834 0.0006273834422 0.0006010740387 8.134278748e-06 - 91 2 -23.68202458 -23.690097 0.004036211359 0.0009041492449 0.0008730234819 1.169617364e-05 - 92 2 -23.68476212 -23.688402 0.001819942156 0.0006575509652 0.000632180354 7.7469499e-06 - 93 2 -23.68425036 -23.688669 0.002209320265 0.001133553123 0.001092474256 1.677033392e-05 - 94 2 -23.68017683 -23.690538 0.005180583191 0.0008923392716 0.0008610145179 1.053989885e-05 - 95 2 -23.68290142 -23.689722 0.003410287964 0.0006465597037 0.0006251287867 7.275875006e-06 - 96 2 -23.6789537 -23.690581 0.005813649829 7.452601432e-07 0 2.355432868e-07 - 97 2 -23.6840847 -23.688755 0.002335150427 0.0006519723076 0.0006251143895 8.25078808e-06 - 98 2 -23.67367881 -23.689312 0.007816596299 0.0008618264365 0.0008290597083 1.323477647e-05 - 99 2 -23.68489152 -23.687388 0.001248238956 0.001145929445 0.001120237475 1.049029355e-05 - 100 2 -23.68174648 -23.690664 0.004458761579 0.0006367386055 0.0006109402589 6.270984336e-06 - 101 2 -23.67450636 -23.68941 0.007451817634 0.0006119997091 0.0005883553348 7.715800125e-06 - 102 2 -23.68321442 -23.690035 0.003410290658 0.0009128748923 0.0008810062429 1.106310227e-05 - 103 2 -23.67584952 -23.690015 0.007082738579 0.0008706222251 0.0008450195264 9.898495893e-06 - 104 2 -23.67856154 -23.690752 0.006095232174 0.0006245583967 0.0005996415596 7.033875201e-06 - 105 2 -23.68297614 -23.689825 0.00342442945 0.0009134966073 0.0008800215906 1.147892484e-05 - 106 2 -23.67876135 -23.690562 0.00590032283 0.0008849512172 0.0008560011682 1.005528708e-05 - 107 2 -23.67874342 -23.690622 0.005939288687 0.0008835043772 0.0008390017878 1.530603189e-05 - 108 2 -23.6843441 -23.688764 0.002209950672 0.0009250850126 0.0008910185183 1.254407066e-05 - 109 2 -23.68340608 -23.690011 0.003302460748 0.0006464901241 0.0006194287691 7.216590251e-06 - 110 2 -23.68476306 -23.687696 0.001466471271 0.001143422035 0.001087589996 2.279977174e-05 - 111 2 -23.67977853 -23.691019 0.005620235289 0.000888876189 0.0008540035129 1.1779733e-05 - 112 2 -23.68440001 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-23.690561 0.006065426647 0.0006235069318 0.0005982273815 6.816496585e-06 - 124 2 -23.67292129 -23.689107 0.00809285397 0.0008589766346 0.0008180073349 1.439377155e-05 - 125 2 -23.68123551 -23.690145 0.004454742608 0.0009009679944 0.0008740766557 1.132072203e-05 - 126 2 -23.67777646 -23.690482 0.006352769316 0.0006215821083 0.0005939983165 8.362048689e-06 - 127 2 -23.68318209 -23.689864 0.003340952886 0.0009142894487 0.0008860124153 1.044271435e-05 + config # atoms volume energy DFT energy energy error force DFT force force error + 28 2 36.40799882 -23.68590704 -23.689367 0.001729981765 0.0005857469375 0.0006222748589 9.806537327e-06 + 29 2 36.47727251 -23.68481169 -23.689888 0.00253815708 0.0005821264542 0.0006166052222 8.797319207e-06 + 30 2 36.47184897 -23.68494784 -23.689996 0.002524078869 0.0008240616654 0.0008810425642 2.037428468e-05 + 31 2 36.62078348 -23.68225087 -23.690957 0.004353065844 9.422546395e-07 0 3.770200667e-07 + 32 2 36.71197042 -23.67989944 -23.690521 0.005310779451 0.000566950477 0.0005982273815 8.158760804e-06 + 33 2 36.77593928 -23.67819051 -23.69038 0.00609474427 0.0005635032259 0.0005925723585 7.849374173e-06 + 34 2 36.36547558 -23.68676383 -23.689202 0.001219083545 0.0005885128327 0.0006279363025 1.053580541e-05 + 35 2 36.55974375 -23.68319963 -23.690482 0.003641183354 0.000815464884 0.0008640138888 1.662920456e-05 + 36 2 36.46414346 -23.68507116 -23.689902 0.002415420054 0.0005812774047 0.0006152154094 9.669302107e-06 + 37 2 36.63368821 -23.6817672 -23.690563 0.004397900334 0.0005717456253 0.0006038725031 8.311567538e-06 + 38 2 36.45345189 -23.68547117 -23.690207 0.002367914312 0.001009744333 0.00107369735 2.610693709e-05 + 39 2 36.38484847 -23.68616091 -23.689285 0.001562044483 0.0008322058899 0.000890013483 1.991679691e-05 + 40 2 36.43347895 -23.68567207 -23.689768 0.002047966899 0.001012061035 0.001080249045 2.782864008e-05 + 41 2 36.50220719 -23.68411383 -23.68968 0.002783085738 0.0008199315614 0.0008680034562 1.637343483e-05 + 42 2 36.50719109 -23.68445604 -23.690074 0.002808981302 0.001296718439 0.001373818765 2.64147971e-05 + 43 2 36.28428565 -23.68777598 -23.688108 0.0001660085343 0.000594221946 0.0006336134468 1.099939509e-05 + 44 2 36.3642236 -23.68663754 -23.689241 0.001301727662 0.0008329159633 0.0008880101351 1.874593476e-05 + 45 2 36.40397469 -23.68626116 -23.68952 0.001629419996 0.0008297070704 0.0008860011287 1.917842744e-05 + 46 2 36.15958616 -23.68901859 -23.686278 0.001370293226 0.0006010646632 0.0006406777661 1.138305654e-05 + 47 2 36.85012426 -23.6762264 -23.690097 0.006935298115 0.0007925625457 0.0008410160522 1.643998947e-05 + 48 2 36.76983294 -23.67871264 -23.690811 0.006049181932 0.0007984019479 0.0008500070588 1.765059262e-05 + 49 2 36.6630398 -23.68078335 -23.690266 0.004741323226 0.0009871892379 0.001044322747 2.331514572e-05 + 50 2 36.55357619 -23.68366573 -23.690597 0.003465633435 0.0009975988347 0.001050833003 2.173210926e-05 + 51 2 36.65271066 -23.68154759 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1.009250412e-05 + 61 2 37.02589653 -23.67131384 -23.688881 0.008783582181 0.0007776878254 0.0008250054545 1.619373008e-05 + 62 2 36.71189602 -23.67982686 -23.690515 0.005344069182 0.001390387166 0.001475779794 3.436613175e-05 + 63 2 36.78962367 -23.67814275 -23.690551 0.006204123773 0.0005637977551 0.0005996599036 1.001095778e-05 + 64 2 36.42642467 -23.68541088 -23.689487 0.002038057601 0.0005844344049 0.0006194384554 9.105178613e-06 + 65 2 36.4423543 -23.68559418 -23.68986 0.002132908295 0.0008266682194 0.0008860124153 2.074533254e-05 + 66 2 36.39164409 -23.68624726 -23.689288 0.001520371922 0.001312283722 0.001396479144 2.724122629e-05 + 67 2 36.83059874 -23.67704953 -23.690457 0.006703736699 0.0005605067938 0.0005939831647 8.903855256e-06 + 68 2 36.8936692 -23.67527599 -23.689792 0.007258002565 0.000787658236 0.0008340587509 1.727027889e-05 + 69 2 36.88495742 -23.67562381 -23.690006 0.007191094218 0.0005570824127 0.0005897694465 9.526352044e-06 + 70 2 36.7928657 -23.67798232 -23.690571 0.00629434147 0.0005623157716 0.0005939781141 8.388724073e-06 + 71 2 36.50844234 -23.6845524 -23.690213 0.002830300186 0.001007417856 0.001084315452 3.13901245e-05 + 72 2 36.74419477 -23.67922697 -23.690617 0.005695015742 0.0005656413796 0.0006024682564 9.800558604e-06 + 73 2 36.49448266 -23.68420852 -23.689761 0.002776239615 0.0008225588858 0.0008790688255 2.057348461e-05 + 74 2 36.83933705 -23.67673911 -23.69027 0.006765442668 6.51984476e-07 0 1.932645324e-07 + 75 2 36.5709148 -23.68309624 -23.690599 0.003751378046 0.0005763054751 0.0006137752031 9.640531893e-06 + 76 2 36.67683082 -23.68088394 -23.69061 0.004863030461 8.763722169e-07 0 3.577227741e-07 + 77 2 36.66115635 -23.68104805 -23.690603 0.004777472809 0.0008071491031 0.0008590331775 1.853779451e-05 + 78 2 36.25583797 -23.68810086 -23.687908 9.643173451e-05 0.0008433322094 0.0009010105438 2.010525612e-05 + 79 2 36.69315685 -23.68027964 -23.690688 0.005204178753 0.0008040458508 0.0008470064935 1.442630316e-05 + 80 2 36.46769977 -23.68522986 -23.689988 0.002379071717 0.0005827976437 0.0006194465272 9.763878015e-06 + 81 2 36.44434113 -23.68541392 -23.689613 0.00209953858 0.0008243238033 0.0008740732235 1.862099135e-05 + 82 2 36.57453003 -23.68327227 -23.690678 0.003702863528 0.0005762034709 0.0006123757017 9.833686501e-06 + 83 2 36.54218785 -23.68361157 -23.69017 0.003279215566 0.0008176791029 0.0008750051428 1.921467316e-05 + 84 2 36.26350252 -23.68802292 -23.687892 6.545993121e-05 0.001032253376 0.001112070142 3.258468659e-05 + 85 2 36.49725495 -23.68460293 -23.690132 0.002764534398 0.0008196684225 0.000868018433 1.73736591e-05 + 86 2 36.66468316 -23.68110857 -23.690843 0.004867214139 0.0005702307406 0.0006081134763 9.414220345e-06 + 87 2 36.69098146 -23.68038294 -23.690598 0.005107529327 0.001139059342 0.001217674833 2.06566425e-05 + 88 2 36.7498524 -23.67919254 -23.690656 0.005731731866 0.0005658199144 0.0006024765556 1.012824587e-05 + 89 2 36.72620595 -23.67950048 -23.690254 0.005376762214 0.0009822281627 0.001043496047 2.500732518e-05 + 90 2 36.7046344 -23.68037755 -23.690694 0.00515822503 0.0005678245812 0.0006010740387 9.481625137e-06 + 91 2 36.53215524 -23.6837194 -23.690097 0.00318880242 0.0008183268201 0.0008730234819 1.936710758e-05 + 92 2 36.28988463 -23.68778953 -23.688402 0.000306233365 0.0005932101303 0.000632180354 1.068318322e-05 + 93 2 36.330155 -23.68704981 -23.688669 0.0008095957127 0.001023514967 0.001092474256 2.815195409e-05 + 94 2 36.65451876 -23.68118381 -23.690538 0.004677093696 0.0008073441427 0.0008610145179 1.797964322e-05 + 95 2 36.46623662 -23.68497164 -23.689722 0.002375180903 0.0005838510966 0.0006251287867 1.162407198e-05 + 96 2 36.73431174 -23.67954699 -23.690581 0.005517005254 6.747207861e-07 0 2.132659501e-07 + 97 2 36.34544239 -23.68680631 -23.688755 0.0009743455055 0.0005885973278 0.0006251143895 1.022234556e-05 + 98 2 36.9736935 -23.67299367 -23.689312 0.008159162687 0.0007819742447 0.0008290597083 1.76069415e-05 + 99 2 36.24487417 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0.0008354959994 0.0008910185183 1.950545073e-05 + 109 2 36.44122368 -23.68556667 -23.690011 0.002222166915 0.0005839138329 0.0006194287691 9.095263256e-06 + 110 2 36.25348342 -23.68799518 -23.687696 0.0001495917205 0.001029561919 0.001087589996 2.368346819e-05 + 111 2 36.69693588 -23.68052902 -23.691019 0.005244990763 0.0008045111684 0.0008540035129 1.660792245e-05 + 112 2 36.3425194 -23.68713615 -23.689025 0.0009444242204 6.048393422e-07 0 2.391864739e-07 + 113 2 36.51656499 -23.68385666 -23.689952 0.003047669619 6.637963301e-07 0 2.603475835e-07 + 114 2 36.71447816 -23.68006157 -23.69061 0.005274216197 0.0008035446124 0.0008580011655 1.851139775e-05 + 115 2 36.62519495 -23.68220128 -23.690595 0.004196860391 0.0008113491541 0.0008680069124 1.944419979e-05 + 116 2 36.80154127 -23.67766382 -23.690231 0.006283590712 0.0005612910408 0.0005925892338 9.235122707e-06 + 117 2 36.77742539 -23.67845523 -23.690469 0.006006884644 0.0007980880228 0.0008500294113 1.88002833e-05 + 118 2 36.50183296 -23.68462479 -23.690482 0.002928604258 0.0008206653147 0.0008740102974 1.862862483e-05 + 119 2 36.93568763 -23.67391526 -23.689613 0.007848867984 0.0007836859568 0.0008320192305 1.723468539e-05 + 120 2 36.23289183 -23.68838681 -23.687426 0.0004804048231 0.001032041797 0.00109577735 2.600453853e-05 + 121 2 36.44295904 -23.68519521 -23.689562 0.002183395162 0.0005844757167 0.0006265237426 1.128889659e-05 + 122 2 36.59751671 -23.68271637 -23.6904 0.003841815485 3.610825174e-07 0 1.4665868e-07 + 123 2 36.76766724 -23.67885647 -23.690561 0.005852264977 0.0005645533896 0.0005982273815 8.625051998e-06 + 124 2 37.00025894 -23.67207453 -23.689107 0.008516233835 0.0007781106616 0.0008180073349 1.390580399e-05 + 125 2 36.58722353 -23.68265657 -23.690145 0.00374421628 0.0008159137665 0.0008740766557 2.136045675e-05 + 126 2 36.79405605 -23.67803714 -23.690482 0.006222430293 0.0005630702013 0.0005939983165 8.85354297e-06 + 127 2 36.45320348 -23.68530353 -23.689864 0.002280236365 0.0008267100988 0.0008860124153 2.061923922e-05 # Elastic_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 128 4 -46.449456 -46.437936 0.002880000611 0.0007088173441 0.001265949446 0.0001573706237 - 129 4 -46.45317307 -46.438504 0.003667267825 0.0007210982328 0.001492549497 0.0002032393675 - 130 4 -46.44686167 -46.436378 0.002620918523 0.0004870837365 0.000810592376 0.0001107544174 - 131 4 -46.45357979 -46.441551 0.003007196305 0.0008634182131 0.001283675193 0.0001231453909 - 132 4 -46.42409677 -46.416957 0.001784942313 0.0007481922079 0.001186145859 0.0001205918882 - 133 4 -46.45078882 -46.440495 0.002573455911 0.0007289008721 0.001212440514 0.0001119490174 - 134 4 -46.4501363 -46.437972 0.003041076136 0.001116532125 0.002358226452 0.0003166808771 - 135 4 -46.46241981 -46.44586 0.004139951294 0.001077737689 0.002033949852 0.0002702964015 - 136 4 -46.44743429 -46.435744 0.002922571394 0.0008383971706 0.001690849491 0.0002711013554 - 137 4 -46.45237555 -46.438209 0.003541637787 0.0007039962535 0.001160049999 0.0001096430557 - 138 4 -46.43645451 -46.42629 0.002541127472 0.0004839683449 0.0005297018029 1.480491546e-05 - 139 4 -46.45466199 -46.443301 0.002840247268 0.0008590849412 0.001818421568 0.0002395191538 - 140 4 -46.4513559 -46.439002 0.003088474484 0.000980675092 0.001416973535 0.0001142710898 - 141 4 -46.44224357 -46.432438 0.00245139227 0.0008958100898 0.001010469198 5.862303988e-05 - 142 4 -46.41846428 -46.412654 0.001452568802 0.001104791425 0.001801959766 0.0001900084105 - 143 4 -46.45594552 -46.443231 0.003178629143 0.0006959928784 0.001691590967 0.0002104366356 - 144 4 -46.44141177 -46.431513 0.00247469212 0.001149659372 0.001680544852 0.0001329997121 - 145 4 -46.44458344 -46.435608 0.00224385943 0.000711021509 0.0009593039143 5.831382606e-05 - 146 4 -46.45129649 -46.437689 0.003401871689 0.0007271142738 0.001217708504 0.0001414871092 - 147 4 -46.43755262 -46.428447 0.002276404472 0.0008708378565 0.002060081552 0.0003082033743 - 148 4 -46.44295113 -46.432255 0.00267403188 0.0005315813764 0.0006274201144 5.596270268e-05 - 149 4 -46.45482154 -46.442315 0.003126635324 0.0008653689406 0.002424436842 0.0004107290683 - 150 4 -46.44918467 -46.436613 0.003142918309 0.0004839663128 0.0005321240457 3.890880543e-05 - 151 4 -46.44094809 -46.430825 0.002530772174 0.0007559646277 0.001399987143 0.0001669802678 - 152 4 -46.44335614 -46.43312 0.002559035587 0.0004859700309 0.0007272771136 6.315695513e-05 - 153 4 -46.44518607 -46.434347 0.002709767129 0.0007148497795 0.001284451634 0.0001580665901 - 154 4 -46.43969219 -46.430573 0.002279798333 0.00072875179 0.001315746176 0.000142372977 - 155 4 -46.46201856 -46.445665 0.004088390852 0.0008369246217 0.00180789159 0.0002715757049 - 156 4 -46.44738266 -46.435898 0.002871166201 0.0007118215897 0.001869300939 0.0002650888178 - 157 4 -46.45279209 -46.442107 0.002671271631 0.0005099355574 0.0006020930161 3.155335447e-05 - 158 4 -46.44687446 -46.434432 0.003110615714 0.0008364031703 0.001092982159 9.484366005e-05 - 159 4 -46.45033825 -46.436308 0.003507562522 0.0009954281391 0.001839150891 0.0002479613631 - 160 4 -46.43248168 -46.423938 0.002135919949 0.0007772193879 0.001463463016 0.0001986681069 - 161 4 -46.43702199 -46.428115 0.002226747981 0.0005418219957 0.0008584497656 9.283863381e-05 - 162 4 -46.43553597 -46.4269 0.002158992752 0.001008467413 0.001845719914 0.00024455962 - 163 4 -46.43191737 -46.421142 0.00269384137 0.0009169914298 0.001309150106 9.335100097e-05 - 164 4 -46.44107961 -46.432233 0.002211651338 0.0006944670911 0.0007253109678 2.446203898e-05 - 165 4 -46.44097784 -46.429408 0.002892459649 0.0007189999753 0.001068327665 9.331287519e-05 - 166 4 -46.45970672 -46.445145 0.003640430606 0.0008323398895 0.001776038288 0.000241778013 - 167 4 -46.44583143 -46.435868 0.002490857628 0.001007239475 0.002376074704 0.0003893124404 - 168 4 -46.4515773 -46.439663 0.002978574612 0.0004764710524 0.001119403413 0.0001156692402 - 169 4 -46.43612447 -46.428287 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0.0009534044263 0.0001064495091 - 223 4 -46.45000759 -46.43773 0.003069396495 0.0006831478015 0.000926180328 7.390298375e-05 - 224 4 -46.42538863 -46.416525 0.002215907169 0.0005605993692 0.0007573664899 5.946405938e-05 - 225 4 -46.45386072 -46.440293 0.003391930454 0.0006980795454 0.0007725386722 1.86450807e-05 - 226 4 -46.4527969 -46.43839 0.003601726069 0.0005103417187 0.0005612022808 1.656002337e-05 - 227 4 -46.45374294 -46.438916 0.00370673382 0.0006956794369 0.001650878554 0.0002154167998 + config # atoms volume energy DFT energy energy error force DFT force force error + 128 4 74.14589882 -46.45131085 -46.437936 0.003343711499 0.0008256456522 0.001265949446 0.0001479290162 + 129 4 74.26852111 -46.45483689 -46.438504 0.00408322283 0.0008748833702 0.001492549497 0.0001669960806 + 130 4 74.05957274 -46.44875622 -46.436378 0.00309455485 0.0005424811735 0.000810592376 0.0001015808542 + 131 4 74.30647158 -46.45520791 -46.441551 0.003414228451 0.001024641 0.001283675193 8.610021967e-05 + 132 4 73.40902276 -46.4265266 -46.416957 0.002392400067 0.0008639837782 0.001186145859 9.385948781e-05 + 133 4 74.1804881 -46.45258342 -46.440495 0.003022104862 0.0008837693055 0.001212440514 7.54705377e-05 + 134 4 74.17596744 -46.45191353 -46.437972 0.00348538317 0.001290912634 0.002358226452 0.0002715207448 + 135 4 74.73528136 -46.46363987 -46.44586 0.004444967559 0.001259032014 0.002033949852 0.0002223899959 + 136 4 74.0787509 -46.44925412 -46.435744 0.003377531217 0.0009337469328 0.001690849491 0.0002527015084 + 137 4 74.24609528 -46.45412062 -46.438209 0.003977905441 0.0008183472184 0.001160049999 8.303212282e-05 + 138 4 73.73005434 -46.43863377 -46.42629 0.003085943173 0.0005398665308 0.0005297018029 9.433755819e-06 + 139 4 74.33993289 -46.45634184 -46.443301 0.003260209859 0.001019667847 0.001818421568 0.0002031714008 + 140 4 74.20715045 -46.45310823 -46.439002 0.003526557791 0.001120917878 0.001416973535 8.385490094e-05 + 141 4 73.89686848 -46.44426829 -46.432438 0.002957572572 0.001055104669 0.001010469198 5.761635655e-05 + 142 4 73.27773838 -46.42097352 -46.412654 0.002079881174 0.001288759108 0.001801959766 0.0001651013922 + 143 4 74.40027968 -46.45756841 -46.443231 0.003584351835 0.0008139750432 0.001691590967 0.0002012572515 + 144 4 73.86123747 -46.44349423 -46.431513 0.002995306686 0.00134586635 0.001680544852 8.973225319e-05 + 145 4 73.96908649 -46.4465827 -46.435608 0.002743674619 0.0008335711035 0.0009593039143 3.003885348e-05 + 146 4 74.18717232 -46.45311791 -46.437689 0.003857228017 0.0008866862425 0.001217708504 0.0001038986229 + 147 4 73.76897316 -46.43964365 -46.428447 0.002799161691 0.0009977338004 0.002060081552 0.0002905770514 + 148 4 73.9161373 -46.44497446 -46.432255 0.003179865353 0.0006398887096 0.0006274201144 6.119155431e-05 + 149 4 74.36502962 -46.45637695 -46.442315 0.003515486518 0.001024758209 0.002424436842 0.0003681838217 + 150 4 74.11860796 -46.45104156 -46.436613 0.003607139707 0.000542307804 0.0005321240457 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0.00113392416 9.087921501e-05 + 208 4 74.19814905 -46.45309789 -46.439106 0.003497972207 0.001159709328 0.001830731002 0.0002004464824 + 209 4 74.51720313 -46.45968457 -46.443073 0.004152892794 0.0005327789399 0.0005766870902 1.911195046e-05 + 210 4 74.29924604 -46.45529068 -46.4397 0.003897668752 0.0008203202583 0.001204174406 8.707934353e-05 + 211 4 74.09425795 -46.45003681 -46.436374 0.003415701915 0.0008937039936 0.001461656594 0.0001906816478 + 212 4 73.73717548 -46.43887502 -46.426557 0.003079503833 0.0008473432438 0.001359624213 0.0001078467328 + 213 4 73.99983876 -46.44675075 -46.434009 0.00318543858 0.0009993979373 0.001391131194 0.000126864771 + 214 4 74.07916779 -46.4492147 -46.436262 0.003238173905 0.0012911873 0.002503347159 0.0002946038716 + 215 4 73.94744484 -46.44611874 -46.434505 0.0029034362 0.0009930846846 0.001041637173 1.44560542e-05 + 216 4 74.2021224 -46.45267242 -46.438768 0.003476105557 0.0009790325482 0.001098285027 5.900684038e-05 + 217 4 74.20389194 -46.45287404 -46.440254 0.003155011025 0.0005440222637 0.0006069892915 4.917760806e-05 + 218 4 73.66782167 -46.43682196 -46.42286 0.003490490208 0.0005521691303 0.0007365242698 6.657586723e-05 + 219 4 73.46349993 -46.42843317 -46.418078 0.002588792975 0.001215695483 0.002028412187 0.0002117690174 + 220 4 74.30307454 -46.45509879 -46.440513 0.003646448628 0.0008205757569 0.001158189967 0.000110036346 + 221 4 73.21819832 -46.41838058 -46.409824 0.002139145869 0.000869266353 0.001759573812 0.0002125030952 + 222 4 74.35772636 -46.45658501 -46.440329 0.004064003047 0.0006179175264 0.0009534044263 8.737057714e-05 + 223 4 74.17615527 -46.45177345 -46.43773 0.003510862689 0.0007631781991 0.000926180328 6.446679043e-05 + 224 4 73.43860935 -46.4277585 -46.416525 0.002808375906 0.0006623119965 0.0007573664899 4.251239635e-05 + 225 4 74.31356506 -46.45553467 -46.440293 0.003810416894 0.0008201864367 0.0007725386722 1.244767351e-05 + 226 4 74.25452523 -46.45450406 -46.43839 0.004028515986 0.000624431309 0.0005612022808 1.898088401e-05 + 227 4 74.27331932 -46.45546024 -46.438916 0.004136060657 0.0008098609869 0.001650878554 0.0001889274693 # GSF_110.xyz - config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.0474563559 - 229 24 -279.902595 -279.784296 0.004929123882 0.9479314831 0.9057668891 0.02403120774 - 230 24 -279.9942014 -279.901657 0.003856015841 0.2795933118 0.001565946359 0.01120665859 - 231 24 -279.6335344 -279.584238 0.002054016531 1.573004204 1.035572248 0.05514377891 - 232 24 -279.9025974 -279.784283 0.004929767703 0.947921084 0.9056396189 0.02406018404 - 233 24 -279.1817177 -279.302158 0.005018345952 2.388096516 1.771965137 0.06275542538 - 234 24 -279.5900705 -279.55564 0.001434605813 1.950503627 1.405626506 0.05370441115 - 235 24 -279.0106063 -279.246939 0.00984719392 1.577003357 0.4813964151 0.08190583543 - 236 24 -279.1817217 -279.302157 0.005018138375 2.388094324 1.771953347 0.06275588675 - 237 24 -279.0107548 -279.246935 0.009840841347 1.576191869 0.4809484798 0.0819682416 - 238 24 -279.9941671 -279.896025 0.004089255845 0.2809227604 0.01060549839 0.01118927817 - 239 24 -279.6337951 -279.584237 0.002064919631 1.571895405 1.035836121 0.05510997377 - 240 24 -278.8616595 -279.124427 0.0109486445 2.383512182 1.809545887 0.06232801199 - 241 24 -279.2927133 -279.379366 0.003610531084 1.779238829 0.8982692706 0.07658702105 - 242 24 -279.292656 -279.37937 0.003613082676 1.779203263 0.898081355 0.0765940488 - 243 24 -278.8616573 -279.124427 0.01094873842 2.383511745 1.809523374 0.06232387507 - 244 24 -279.9942014 -279.901657 0.003856015842 0.27959331 0.001570374478 0.01120603916 - 245 24 -279.9072278 -279.79264 0.004774491325 0.8361247356 0.8392614852 0.02418251879 - 246 24 -279.9941671 -279.896025 0.004089255843 0.2809227622 0.01060243293 0.01118973247 - 247 24 -278.8973689 -279.206496 0.01288029691 1.390234609 0.005326518563 0.06648378416 - 248 24 -279.590075 -279.55564 0.001434791018 1.950495712 1.4056319 0.05370353355 - 249 24 -279.9072386 -279.79264 0.004774943229 0.8361385582 0.8392625708 0.02418484015 + config # atoms volume energy DFT energy energy error force DFT force force error + 228 24 828.0362386 -278.8410589 -279.068761 0.009487586046 2.726148177 1.756353161 0.06344241374 + 229 24 828.0362386 -280.0438878 -279.784296 0.01081632552 1.025836691 0.9057668891 0.03431923408 + 230 24 828.0362386 -280.1389453 -279.901657 0.009887011104 0.3820870056 0.001565946359 0.02063932212 + 231 24 828.0362386 -279.7578636 -279.584238 0.007234400289 1.646483877 1.035572248 0.06317254006 + 232 24 828.0362386 -280.0438905 -279.784283 0.01081698125 1.025825697 0.9056396189 0.03433377902 + 233 24 828.0362386 -279.2779929 -279.302158 0.001006879708 2.597392642 1.771965137 0.07498219236 + 234 24 828.0362386 -279.7119341 -279.55564 0.006512252548 2.085996302 1.405626506 0.06414553539 + 235 24 828.0362386 -279.1342144 -279.246939 0.004696857796 1.7145726 0.4813964151 0.09091186796 + 236 24 828.0362386 -279.2779974 -279.302157 0.001006650079 2.59739139 1.771953347 0.07498197018 + 237 24 828.0362386 -279.1342234 -279.246935 0.004696316576 1.714140427 0.4809484798 0.09087969403 + 238 24 828.0362386 -280.1388645 -279.896025 0.01011831143 0.3833172699 0.01060549839 0.0205724723 + 239 24 828.0362386 -279.7581378 -279.584237 0.007245866604 1.645952103 1.035836121 0.06318595533 + 240 24 828.0362386 -278.9562357 -279.124427 0.007007972259 2.699607205 1.809545887 0.07438804482 + 241 24 828.0362386 -279.4052861 -279.379366 0.00108000439 1.874556392 0.8982692706 0.08646596743 + 242 24 828.0362386 -279.4051598 -279.37937 0.001074574944 1.874858028 0.898081355 0.08649971418 + 243 24 828.0362386 -278.9562334 -279.124427 0.007008065732 2.699608673 1.809523374 0.07438947193 + 244 24 828.0362386 -280.1389453 -279.901657 0.009887011104 0.382087008 0.001570374478 0.02063718463 + 245 24 828.0362386 -280.0482205 -279.79264 0.01064918897 0.9069086057 0.8392614852 0.03243659951 + 246 24 828.0362386 -280.1388645 -279.896025 0.01011831143 0.3833172675 0.01060243293 0.02057250032 + 247 24 828.0362386 -279.0366628 -279.206496 0.007076382361 1.638514407 0.005326518563 0.08048168704 + 248 24 828.0362386 -279.7119391 -279.55564 0.006512460902 2.085987992 1.4056319 0.06414586851 + 249 24 828.0362386 -280.0482407 -279.79264 0.01065002958 0.9067922986 0.8392625708 0.03242814224 # GSF_112.xyz - config # atoms energy DFT energy energy error force DFT force force error - 250 30 -345.1428414 -345.175835 0.001099787279 2.717783384 1.057395322 0.1393371019 - 251 30 -346.8213325 -346.361714 0.01532061701 1.6320981 1.220284939 0.1010819808 - 252 30 -346.3061373 -345.795524 0.01702044399 2.435031121 2.112860875 0.1171529224 - 253 30 -344.8834516 -345.164602 0.009371679668 3.314987489 1.765832199 0.1576958872 - 254 30 -346.9668291 -346.593523 0.01244353764 1.327935537 0.01148867129 0.08670065177 - 255 30 -346.7938009 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267 30 -346.9664062 -346.582565 0.0127947081 1.328695393 0.01254743735 0.08670444025 - 268 30 -344.5284456 -344.91356 0.012837147 4.30679737 3.441834403 0.1293440404 - 269 30 -346.3471173 -345.836703 0.01701381162 2.177883948 1.608769148 0.1178087924 - 270 30 -344.9135302 -344.984307 0.002359225816 3.517317775 2.542628782 0.122092966 - 271 30 -346.7846048 -346.393931 0.01302245877 1.941770224 1.211680725 0.09898842713 + config # atoms volume energy DFT energy energy error force DFT force force error + 250 30 1075.650827 -344.9605863 -345.175835 0.007174958242 2.758670703 1.057395322 0.1516335449 + 251 30 1075.650827 -346.7372372 -346.361714 0.01251744041 1.674795336 1.220284939 0.09596889278 + 252 30 1075.650827 -346.1686186 -345.795524 0.0124364868 2.551456187 2.112860875 0.1075528655 + 253 30 1075.650827 -344.7305027 -345.164602 0.01446997708 3.364761651 1.765832199 0.1653996104 + 254 30 1075.650827 -346.8954513 -346.593523 0.01006427628 1.339499001 0.01148867129 0.08728299447 + 255 30 1075.650827 -346.7069529 -346.396186 0.01035889705 1.846653887 0.9954683928 0.09979294451 + 256 30 1075.650827 -344.9126927 -345.319406 0.01355711006 3.783666815 1.772040852 0.1835364962 + 257 30 1075.650827 -345.4584504 -345.594794 0.004544785139 3.694055398 1.516014157 0.1747792869 + 258 30 1075.650827 -346.1486771 -345.98566 0.005433903845 2.934925394 1.406252265 0.1397537934 + 259 30 1075.650827 -345.5181007 -345.383994 0.00447022439 2.558293398 0.963574308 0.1353120293 + 260 30 1075.650827 -346.8950741 -346.582564 0.01041700207 1.340303074 0.0126740587 0.08735503715 + 261 30 1075.650827 -345.1232455 -345.452139 0.01096311715 4.843836394 2.787719406 0.158731815 + 262 30 1075.650827 -346.8954617 -346.593523 0.01006462208 1.339471584 0.01148834 0.08728175252 + 263 30 1075.650827 -345.3878123 -345.281949 0.003528777779 3.04388336 1.873142686 0.1266226401 + 264 30 1075.650827 -346.0211337 -345.928661 0.003082422836 3.704012447 2.100874472 0.1385926656 + 265 30 1075.650827 -344.4666474 -345.111657 0.0215003205 5.060940978 3.358068319 0.1556709723 + 266 30 1075.650827 -346.731384 -346.367123 0.01214203185 1.743704774 1.335797131 0.0964003512 + 267 30 1075.650827 -346.8950084 -346.582565 0.0104147809 1.34025766 0.01254743735 0.08735400875 + 268 30 1075.650827 -344.3283906 -344.91356 0.01950564575 4.516603649 3.441834403 0.1385132929 + 269 30 1075.650827 -346.2085633 -345.836703 0.01239534254 2.265804409 1.608769148 0.108126121 + 270 30 1075.650827 -344.700705 -344.984307 0.009453398382 3.625655349 2.542628782 0.1276641348 + 271 30 1075.650827 -346.7005545 -346.393931 0.01022078221 2.065166442 1.211680725 0.1018842071 # Liquid.xyz - config # atoms energy DFT energy energy error force DFT force force error - 272 100 -1104.74829 -1105.601723 0.008534329546 31.13590643 31.39853886 0.5826598142 - 273 100 -1099.007356 -1099.673012 0.006656557481 34.30763539 32.03167218 0.6355970492 - 274 100 -1123.744375 -1121.31506 0.0242931528 23.69463257 20.81076453 0.4843518851 + config # atoms volume energy DFT energy energy error force DFT force force error + 272 100 2002.996789 -1105.503318 -1105.601723 0.0009840495195 33.67286942 31.39853886 0.5196524511 + 273 100 2002.996789 -1100.916702 -1099.673012 0.01243689799 34.89745034 32.03167218 0.569788481 + 274 100 2002.996789 -1125.248108 -1121.31506 0.03933048075 23.1042808 20.81076453 0.4236223924 # Surface.xyz - config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9941674 -279.911828 0.003430809358 0.2809230274 0.002753093533 0.01155715982 - 276 48 -551.0953781 -555.359452 0.08883487284 6.541312712 0.003020630398 0.1949601982 - 277 40 -458.209131 -459.216162 0.02517577443 5.605061426 5.0461364 0.1098503638 - 278 40 -459.8554229 -461.144076 0.03221632783 2.691145822 0.005582740008 0.0817493 - 279 24 -279.8970746 -279.635146 0.01091369091 1.238573481 1.288799837 0.008644383713 - 280 30 -346.9668295 -346.592525 0.01247681774 1.32793475 0.008446203407 0.08664452133 - 281 30 -345.8871537 -345.744506 0.004754921864 3.992236552 3.124961367 0.08594721633 + config # atoms volume energy DFT energy energy error force DFT force force error + 275 24 828.0362197 -280.1388649 -279.911828 0.009459870394 0.3833165637 0.002753093533 0.0209958793 + 276 48 1756.536679 -551.9765065 -555.359452 0.07047803038 5.695770431 0.003020630398 0.1710474815 + 277 40 1394.433693 -457.8965908 -459.216162 0.03298927919 6.47605009 5.0461364 0.1141155284 + 278 40 1394.433693 -459.4317427 -461.144076 0.04280833158 2.948762022 0.005582740008 0.1122771088 + 279 24 828.0362197 -279.9357878 -279.635146 0.01252674323 2.282528363 1.288799837 0.0489285834 + 280 30 1075.65076 -346.8954518 -346.592525 0.01009756105 1.339498529 0.008446203407 0.08713647389 + 281 30 1075.65076 -345.7511061 -345.744506 0.0002200037964 4.894457614 3.124961367 0.1246204459 # Volume_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 282 8 -66.46788051 -66.990732 0.06535643627 8.928342366e-15 0 1.501728429e-15 - 283 8 -72.67646146 -72.957807 0.03516819273 3.04869178e-14 0 5.1001593e-15 - 284 8 -94.20621366 -94.145745 0.00755858243 1.880283026e-14 0 2.444387059e-15 - 285 8 -94.43981933 -94.554682 0.01435783313 5.684495802e-15 0 8.992080697e-16 - 286 8 -79.39814886 -79.438363 0.005026767696 1.186991025e-14 0 1.998979685e-15 - 287 8 -69.38946962 -69.627817 0.02979342197 5.582708452e-15 0 9.058870552e-16 - 288 8 -83.05531805 -82.604907 0.05630138147 5.067400154e-15 0 8.060681752e-16 - 289 8 14.36690687 14.89048 0.0654466408 7.096605716e-14 0 9.778491674e-15 - 290 8 -94.13472519 -94.367599 0.02910922586 1.767991013e-14 0 2.1395518e-15 - 291 8 -89.38757156 -89.248227 0.01741807051 8.884610804e-15 0 1.30769238e-15 - 292 8 -87.49741165 -87.211997 0.03567683079 8.006170389e-15 0 1.152290069e-15 - 293 8 -93.42285179 -93.66897 0.03076477666 2.280172604e-15 0 3.891032311e-16 - 294 8 -8.05187323 -7.989166 0.007838403785 7.482512497e-14 0 1.195728177e-14 - 295 8 -85.3779751 -84.982834 0.04939263793 3.220622406e-15 0 4.863008144e-16 - 296 8 -92.37490481 -92.536373 0.0201835236 1.673164165e-14 0 2.290124109e-15 - 297 8 -26.56925158 -26.77612 0.02585855302 4.751528484e-14 0 7.423756449e-15 - 298 8 -77.90929192 -77.544107 0.04564811452 4.617032687e-15 0 7.294873617e-16 - 299 8 -80.55632181 -80.114217 0.05526310126 8.324980615e-15 0 1.201946528e-15 - 300 8 -41.83202596 -42.143041 0.03887688062 3.384606082e-14 0 5.356279237e-15 - 301 8 -91.02235339 -91.040671 0.002289700675 3.337550263e-15 0 5.490399801e-16 - 302 8 -84.76781055 -84.499231 0.03357244376 3.246108052e-14 0 5.927694678e-15 - 303 8 -60.71236154 -61.825173 0.1391014324 7.918599116e-15 0 1.30776466e-15 - 304 8 -91.5794594 -91.156873 0.05282330009 3.642169681e-15 0 5.988997276e-16 - 305 8 -54.28408457 -54.658744 0.04683242815 8.878350559e-14 0 1.511496461e-14 - 306 8 -72.29317827 -72.277255 0.00199040924 2.467731222e-15 0 3.339523392e-16 - 307 8 -75.14428628 -74.923334 0.02761903549 3.575872549e-15 0 5.510457542e-16 - 308 8 -64.41647714 -64.798066 0.04769860741 1.525236831e-14 0 2.48556962e-15 - 309 8 -93.29905733 -93.048342 0.03133941583 1.463792794e-14 0 2.408158856e-15 - 310 8 -63.56375833 -64.38702 0.1029077093 2.897725758e-15 0 5.108399236e-16 - 311 8 -88.81067445 -88.352871 0.05722543104 1.077500255e-14 0 1.707889472e-15 + config # atoms volume energy DFT energy energy error force DFT force force error + 282 8 300.763 -66.50302875 -66.990732 0.06096290674 1.941277332e-14 0 3.37325783e-15 + 283 8 97.336 -72.75000964 -72.957807 0.0259746695 1.351006698e-13 0 2.177344384e-14 + 284 8 140.608 -94.15533163 -94.145745 0.001198328985 4.044529328e-14 0 6.693247629e-15 + 285 8 148.877 -94.40707977 -94.554682 0.01845027858 6.513916874e-14 0 1.052717644e-14 + 286 8 103.823 -79.45083178 -79.438363 0.001558598047 1.722214314e-13 0 2.77785865e-14 + 287 8 287.496 -69.43914664 -69.627817 0.02358379473 1.869801108e-14 0 2.486725909e-15 + 288 8 226.981 -83.07759076 -82.604907 0.05908546939 1.580586786e-14 0 2.506150792e-15 + 289 8 64 14.38834339 14.89048 0.06276707625 3.142551462e-13 0 4.611672661e-14 + 290 8 157.464 -94.121065 -94.367599 0.03081674996 4.627906691e-14 0 7.060581015e-15 + 291 8 195.112 -89.39236133 -89.248227 0.01801679107 2.992297744e-14 0 4.401789389e-15 + 292 8 205.379 -87.50415023 -87.211997 0.03651915426 2.29993221e-14 0 3.752044138e-15 + 293 8 166.375 -93.42125038 -93.66897 0.03096495278 2.907694533e-14 0 4.724788551e-15 + 294 8 68.921 -8.019333034 -7.989166 0.003770879216 3.356694228e-13 0 6.09434176e-14 + 295 8 216 -85.39060668 -84.982834 0.0509715856 9.263122354e-15 0 1.424782104e-15 + 296 8 175.616 -92.37850178 -92.536373 0.01973390211 3.567976799e-14 0 6.038472675e-15 + 297 8 74.088 -26.52314912 -26.77612 0.03162135966 2.830510779e-13 0 4.116147259e-14 + 298 8 250.047 -77.95455874 -77.544107 0.05130646772 1.722828231e-14 0 2.531351199e-15 + 299 8 238.328 -80.59031991 -80.114217 0.05951286389 1.790178605e-14 0 2.961270842e-15 + 300 8 79.507 -41.81723354 -42.143041 0.04072593188 2.017987815e-13 0 3.254206583e-14 + 301 8 185.193 -91.02736742 -91.040671 0.001662947812 2.413722535e-14 0 4.098218376e-15 + 302 8 110.592 -84.77992099 -84.499231 0.035086249 6.257383276e-14 0 9.730565054e-15 + 303 8 328.509 -60.69292469 -61.825173 0.1415310384 2.336487667e-14 0 4.192320181e-15 + 304 8 125 -91.53133052 -91.156873 0.04680718995 4.580314378e-14 0 7.417918736e-15 + 305 8 85.184 -54.31160005 -54.658744 0.04339299436 2.081820808e-13 0 3.494754179e-14 + 306 8 274.625 -72.34854762 -72.277255 0.008911577286 3.722472678e-15 0 6.21411631e-16 + 307 8 262.144 -75.19753913 -74.923334 0.03427564069 1.368884593e-14 0 2.258168709e-15 + 308 8 91.125 -64.47776048 -64.798066 0.04003818964 1.208370656e-13 0 1.995060684e-14 + 309 8 132.651 -93.2347704 -93.048342 0.02330355033 5.798970328e-14 0 9.670321353e-15 + 310 8 314.432 -63.5755377 -64.38702 0.1014352879 7.556804155e-15 0 1.29652209e-15 + 311 8 117.649 -88.79067694 -88.352871 0.05472574302 7.470145864e-14 0 1.29226998e-14 # Volume_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.38936242 -16.763625 0.1871312901 5.164700352e-16 0 1.827242061e-16 - 313 2 16.19675433 16.314145 0.05869533666 6.530646709e-14 0 1.921032777e-14 - 314 2 -21.24238574 -21.209071 0.01665736942 1.908874745e-15 0 7.170229344e-16 - 315 2 -15.80560502 -15.780524 0.01254051029 3.122816732e-14 0 1.231252513e-14 - 316 2 -19.05526774 -19.002205 0.02653137194 7.555287577e-15 0 2.037557095e-15 - 317 2 -22.67434567 -22.620568 0.02688883674 1.349360652e-15 0 4.857225733e-16 - 318 2 4.04311049 4.096885 0.02688725502 1.772872048e-14 0 6.601201067e-15 - 319 2 56.2105911 56.26276 0.02608445186 1.377801077e-13 0 4.795418557e-14 - 320 2 -22.55797904 -22.585113 0.01356697915 3.380715703e-15 0 1.276756478e-15 - 321 2 -21.75972417 -21.795501 0.0178884163 1.168374574e-15 0 4.533410684e-16 - 322 2 33.30678917 33.110078 0.09835558332 3.387360342e-14 0 9.173217741e-15 - 323 2 -20.82125169 -20.885998 0.0323731563 9.918492908e-16 0 3.654484123e-16 - 324 2 -23.55239721 -23.601336 0.02446939304 2.356479148e-15 0 7.090682208e-16 - 325 2 -23.17147126 -23.207313 0.01792086946 1.448170847e-15 0 4.901445524e-16 - 326 2 -19.78146338 -19.898089 0.05831281177 7.349099448e-15 0 2.984880861e-15 - 327 2 -23.45038238 -23.405474 0.02245418985 2.124472575e-15 0 7.6356745e-16 - 328 2 -4.653232293 -4.781324 0.06404585371 1.121589994e-14 0 3.980033895e-15 - 329 2 -18.67517238 -18.864936 0.09488180756 4.972820174e-16 0 1.896631e-16 - 330 2 -17.53439276 -17.813086 0.1393466189 8.350923499e-16 0 3.215020842e-16 - 331 2 -11.04889659 -11.197201 0.07415220345 1.822150476e-14 0 6.092637968e-15 - 332 2 -23.68489671 -23.696705 0.00590414498 1.240124986e-15 0 4.153217122e-16 + config # atoms volume energy DFT energy energy error force DFT force force error + 312 2 74.088 -16.41904746 -16.763625 0.172288768 8.881784197e-16 0 2.960594732e-16 + 313 2 13.824 16.2292442 16.314145 0.04245040205 6.132313711e-13 0 2.290852693e-13 + 314 2 27 -21.2109771 -21.209071 0.0009530502432 1.123466673e-14 0 3.552712694e-15 + 315 2 21.952 -15.82599793 -15.780524 0.02273696393 2.538428743e-13 0 1.020665034e-13 + 316 2 24.389 -19.01309058 -19.002205 0.005442789013 7.306210466e-15 0 2.50031477e-15 + 317 2 29.791 -22.67048776 -22.620568 0.02495988117 2.031435111e-14 0 8.215650382e-15 + 318 2 15.625 4.095802366 4.096885 0.0005413171271 6.359497134e-14 0 2.069640755e-14 + 319 2 10.648 56.21520101 56.26276 0.0237794968 6.137452342e-13 0 2.262703913e-13 + 320 2 46.656 -22.54194179 -22.585113 0.02158560454 1.006819876e-14 0 3.996802889e-15 + 321 2 50.653 -21.73865048 -21.795501 0.0284252602 1.776356839e-15 0 5.921189465e-16 + 322 2 12.167 33.26085588 33.110078 0.0753889407 1.720476052e-13 0 4.707345624e-14 + 323 2 54.872 -20.80030783 -20.885998 0.04284508708 1.538370149e-15 0 5.921189465e-16 + 324 2 39.304 -23.54386901 -23.601336 0.02873349282 4.528839094e-15 0 1.480297366e-15 + 325 2 42.875 -23.16144784 -23.207313 0.02293258231 2.082963029e-15 0 7.401486831e-16 + 326 2 59.319 -19.76694674 -19.898089 0.06557112796 4.389974022e-14 0 1.776356839e-14 + 327 2 32.768 -23.46365391 -23.405474 0.0290899572 1.331156944e-14 0 5.403085387e-15 + 328 2 17.576 -4.6700202 -4.781324 0.05565189983 4.987657631e-14 0 1.465494393e-14 + 329 2 64 -18.67254286 -18.864936 0.09619657243 8.881784197e-16 0 2.960594732e-16 + 330 2 68.921 -17.54726713 -17.813086 0.1329094363 1.371024298e-15 0 4.440892099e-16 + 331 2 19.683 -11.12327165 -11.197201 0.03696467615 4.343228798e-14 0 1.539509261e-14 + 332 2 35.937 -23.68985458 -23.696705 0.003425208911 8.588276581e-15 0 2.812564996e-15 # Volume_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.13390887 -19.075994 0.01447871809 1.022152812e-14 0 2.293587909e-15 - 334 4 -35.26038882 -34.873619 0.0966924543 1.299038035e-15 0 3.09937261e-16 - 335 4 -43.93272346 -43.950003 0.004319884816 1.839067075e-15 0 3.483902981e-16 - 336 4 -41.03733831 -40.991909 0.01135732773 4.481141716e-15 0 9.930207698e-16 - 337 4 -43.4228254 -43.453929 0.007775899668 3.563251054e-14 0 1.025252039e-14 - 338 4 -42.67289278 -42.686077 0.003296053998 3.08362874e-15 0 8.245357522e-16 - 339 4 -33.58842759 -33.224653 0.09094364633 7.806891681e-16 0 2.054201716e-16 - 340 4 -27.01189372 -26.862709 0.03729618105 6.429823751e-15 0 1.469359846e-15 - 341 4 -25.59030438 -25.519883 0.01760534598 1.262126674e-15 0 3.031429274e-16 - 342 4 3.441093749 3.463071 0.005494312714 2.222300041e-14 0 5.686075706e-15 - 343 4 -31.9073245 -31.59595 0.07784362479 8.772505365e-16 0 2.178523565e-16 - 344 4 -45.06068744 -45.100466 0.009944641012 2.844345405e-15 0 6.141228113e-16 - 345 4 -46.03981427 -46.052258 0.0031109323 3.085311895e-15 0 7.534482297e-16 - 346 4 -30.24326213 -30.001189 0.06051828302 1.033301257e-15 0 2.648344507e-16 - 347 4 -22.957351 -22.8504 0.02673775024 1.649470508e-15 0 4.625206468e-16 - 348 4 -9.130654755 -9.164691 0.008509061334 1.441769296e-14 0 2.967949237e-15 - 349 4 -24.21746226 -24.150343 0.01677981454 9.080179666e-16 0 2.344767898e-16 - 350 4 -46.44761241 -46.426795 0.005204351765 1.356833237e-15 0 3.249715312e-16 - 351 4 -28.62111495 -28.451145 0.04249248833 8.73448718e-15 0 2.511662753e-15 - 352 4 40.31615798 40.341566 0.006352005142 4.072809775e-14 0 8.11641299e-15 - 353 4 19.51151427 19.617912 0.02659943252 2.395447746e-14 0 5.536534686e-15 - 354 4 -27.06356399 -26.954384 0.02729499736 7.989451601e-16 0 1.662443331e-16 - 355 4 -46.3678929 -46.323696 0.01104922394 3.225354336e-15 0 8.604228441e-16 - 356 4 -45.87221055 -45.828947 0.01081588677 3.654195723e-15 0 9.691321819e-16 - 357 4 -38.47076405 -38.16029 0.0776185126 1.743572283e-15 0 4.628820475e-16 - 358 4 -33.06813795 -32.919741 0.03709923634 1.476523661e-14 0 4.182418301e-15 - 359 4 -41.34431995 -41.272675 0.01791123821 3.354385367e-15 0 9.014870014e-16 - 360 4 -39.95757678 -39.753322 0.05106369446 1.803308855e-15 0 4.257287097e-16 - 361 4 -37.66252943 -37.547435 0.02877360828 4.901403086e-15 0 1.0480621e-15 - 362 4 -36.89659259 -36.52595 0.09266064636 2.659569984e-15 0 6.744460314e-16 - 363 4 -45.03250721 -45.016087 0.004105053075 1.580168365e-15 0 3.385601984e-16 + config # atoms volume energy DFT energy energy error force DFT force force error + 333 4 39.304 -19.04121551 -19.075994 0.008694621404 9.324046941e-14 0 2.550216982e-14 + 334 4 140.608 -35.2532829 -34.873619 0.09491597439 7.957989483e-17 0 1.134599845e-17 + 335 4 97.336 -43.90903851 -43.950003 0.01024112333 9.677895068e-15 0 2.24135791e-15 + 336 4 54.872 -41.05446227 -40.991909 0.01563831765 1.98280496e-14 0 4.875440329e-15 + 337 4 59.319 -43.40999789 -43.453929 0.01098277702 9.570074295e-14 0 2.719164593e-14 + 338 4 103.823 -42.63532355 -42.686077 0.01268836179 2.539930576e-15 0 4.806204543e-16 + 339 4 148.877 -33.58964546 -33.224653 0.09124811554 2.796923066e-17 0 3.296205444e-18 + 340 4 42.875 -26.8499756 -26.862709 0.003183350784 4.824942051e-14 0 1.148213469e-14 + 341 4 195.112 -25.5782856 -25.519883 0.01460065124 2.683808864e-16 0 5.477307421e-17 + 342 4 32.768 3.274215348 3.463071 0.04721391298 1.751484723e-13 0 4.608697683e-14 + 343 4 157.464 -31.91218763 -31.59595 0.07905940659 3.590442267e-17 0 4.231376791e-18 + 344 4 64 -45.05473725 -45.100466 0.01143218825 7.235555613e-15 0 1.620123306e-15 + 345 4 68.921 -46.04331302 -46.052258 0.002236244179 5.893206675e-15 0 1.299708229e-15 + 346 4 166.375 -30.2468098 -30.001189 0.06140519937 2.820758891e-16 0 5.580616674e-17 + 347 4 216 -22.95485577 -22.8504 0.02611394167 1.164554524e-16 0 2.312964635e-17 + 348 4 35.937 -9.215415964 -9.164691 0.01268124103 4.893101434e-14 0 1.156092005e-14 + 349 4 205.379 -24.20645978 -24.150343 0.01402919404 2.781506505e-18 0 3.278036852e-19 + 350 4 74.088 -46.44951294 -46.426795 0.005679484598 2.411816735e-15 0 4.763070257e-16 + 351 4 175.616 -28.61960857 -28.451145 0.04211589328 1.078338842e-14 0 3.09506759e-15 + 352 4 27 40.45415396 40.341566 0.02814698887 1.556900619e-13 0 3.789568123e-14 + 353 4 29.791 19.42166568 19.617912 0.04906157941 1.398773649e-13 0 3.335786504e-14 + 354 4 185.193 -27.05578105 -26.954384 0.02534926276 2.758936733e-16 0 5.630535877e-17 + 355 4 79.507 -46.36425384 -46.323696 0.01013945879 2.152124725e-15 0 4.437884935e-16 + 356 4 85.184 -45.86352273 -45.828947 0.008643933117 3.448840532e-14 0 9.539924949e-15 + 357 4 125 -38.44027502 -38.16029 0.06999625463 1.884407826e-15 0 4.44194105e-16 + 358 4 46.656 -32.97168631 -32.919741 0.01298632653 1.142146022e-13 0 2.894877625e-14 + 359 4 110.592 -41.29864314 -41.272675 0.006492033936 3.342024128e-14 0 9.358862094e-15 + 360 4 117.649 -39.91686354 -39.753322 0.04088538603 7.303704341e-15 0 1.704201263e-15 + 361 4 50.653 -37.65718147 -37.547435 0.02743661628 2.105764443e-14 0 5.292352205e-15 + 362 4 132.651 -36.87810682 -36.52595 0.08803920465 3.379802923e-17 0 3.983135944e-18 + 363 4 91.125 -45.01844387 -45.016087 0.0005892174087 1.081458604e-14 0 2.513809578e-15 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index 39b7af3723..02d9f823fc 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -2,19 +2,19 @@ --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 -Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 -Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 -Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 -GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 -GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 -Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 -Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 -Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797 +Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375 +Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585 +Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020 +Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178 +GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638 +GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553 +Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300 +Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034 +Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.012917 0.025797 0.122473 0.260052 +All files 363 4224 0.012618 0.024806 0.125879 0.247229 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/in.fitpod b/examples/PACKAGES/pod/Ta/in.fitpod index 7b932558ea..2c2a5e57bb 100644 --- a/examples/PACKAGES/pod/Ta/in.fitpod +++ b/examples/PACKAGES/pod/Ta/in.fitpod @@ -1,5 +1 @@ -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod - +fitpod Ta_param.pod Ta_data.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta/in.pod b/examples/PACKAGES/pod/Ta/in.pod index 866ee40549..5d2d646835 100644 --- a/examples/PACKAGES/pod/Ta/in.pod +++ b/examples/PACKAGES/pod/Ta/in.pod @@ -44,4 +44,3 @@ velocity all create 300.0 4928459 loop geom fix 1 all nve run ${nsteps} - diff --git a/examples/PACKAGES/pod/Ta/in.pod.compute b/examples/PACKAGES/pod/Ta/in.pod.compute new file mode 100644 index 0000000000..609c794e7f --- /dev/null +++ b/examples/PACKAGES/pod/Ta/in.pod.compute @@ -0,0 +1,52 @@ +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 2 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +atom_modify map hash +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 2 box +create_atoms 2 box + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up dummy potential to satisfy cutoff +variable rcutfac equal 6.0 +pair_style zero ${rcutfac} +pair_coeff * * + +# set up per-atom computes + +compute ld all pod/atom Ta_param.pod Ta_coefficients.pod Ta Ta +compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta + +# set up compute snap generating global array + +compute gdd all pod/global Ta_param.pod Ta_coefficients.pod Ta Ta +#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector + +compute ldd all pod/local Ta_param.pod Ta_coefficients.pod Ta Ta +#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector + +#dump mydump_ld all custom 1000 dump_ld id c_ld[*] +#dump mydump_dd all custom 1000 dump_dd id c_dd[*] + +variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor +fix ldprint all print 1 "${sample_ld1}" + +run ${nsteps} diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 similarity index 57% rename from examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 rename to examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 index 18c7775bd7..2b9c569949 100644 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 +++ b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 @@ -1,32 +1,37 @@ -LAMMPS (22 Dec 2022) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 **************** Begin of POD Potentials **************** species: Ta periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 bessel polynomial degree: 3 inverse polynomial degree: 6 one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Data File **************** @@ -34,6 +39,8 @@ file format: extxyz file extension: xyz path to training data set: XYZ path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: Ta training fraction: 1 test fraction: 1 randomize training data set: 1 @@ -45,7 +52,8 @@ energy/force calculation for test data set: 0 fitting weight for energy: 100 fitting weight for force: 1 fitting weight for stress: 0 -fitting regularization parameter: 1e-10 +save pod descriptors: 0 +compute pod descriptors: 0 **************** End of Data File **************** **************** Begin of Training Data Set **************** --------------------------------------------------------------- @@ -74,8 +82,7 @@ maximum number of atoms: 100 maximum number of atoms in periodic domain: 100 maximum number of atoms in extended domain: 2700 maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 +size of double memory: 232128 size of descriptor matrix: 32 x 32 **************** End of Memory Allocation **************** **************** Begin of Least-Squares Fitting **************** @@ -83,7 +90,6 @@ Configuration: # 1 Configuration: # 101 Configuration: # 201 Configuration: # 301 -**************** End of Least-Squares Fitting **************** **************** Begin of Error Calculation **************** Configuration: # 1 Configuration: # 101 @@ -94,21 +100,20 @@ Configuration: # 301 --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 -Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 -Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 -Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 -GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 -GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 -Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 -Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 -Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797 +Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375 +Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585 +Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020 +Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178 +GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638 +GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553 +Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300 +Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034 +Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.012917 0.025797 0.122473 0.260052 +All files 363 4224 0.012618 0.024806 0.125879 0.247229 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** - Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 similarity index 57% rename from examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 rename to examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 index fa625116f3..2b9c569949 100644 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 +++ b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 @@ -1,32 +1,37 @@ -LAMMPS (22 Dec 2022) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 **************** Begin of POD Potentials **************** species: Ta periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 bessel polynomial degree: 3 inverse polynomial degree: 6 one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Data File **************** @@ -34,6 +39,8 @@ file format: extxyz file extension: xyz path to training data set: XYZ path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: Ta training fraction: 1 test fraction: 1 randomize training data set: 1 @@ -45,7 +52,8 @@ energy/force calculation for test data set: 0 fitting weight for energy: 100 fitting weight for force: 1 fitting weight for stress: 0 -fitting regularization parameter: 1e-10 +save pod descriptors: 0 +compute pod descriptors: 0 **************** End of Data File **************** **************** Begin of Training Data Set **************** --------------------------------------------------------------- @@ -74,8 +82,7 @@ maximum number of atoms: 100 maximum number of atoms in periodic domain: 100 maximum number of atoms in extended domain: 2700 maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 +size of double memory: 232128 size of descriptor matrix: 32 x 32 **************** End of Memory Allocation **************** **************** Begin of Least-Squares Fitting **************** @@ -83,7 +90,6 @@ Configuration: # 1 Configuration: # 101 Configuration: # 201 Configuration: # 301 -**************** End of Least-Squares Fitting **************** **************** Begin of Error Calculation **************** Configuration: # 1 Configuration: # 101 @@ -94,21 +100,20 @@ Configuration: # 301 --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 -Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 -Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 -Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 -GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 -GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 -Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 -Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 -Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797 +Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375 +Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585 +Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020 +Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178 +GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638 +GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553 +Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300 +Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034 +Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.012917 0.025797 0.122473 0.260052 +All files 363 4224 0.012618 0.024806 0.125879 0.247229 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:01 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 new file mode 100644 index 0000000000..b32649c492 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 @@ -0,0 +1,293 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 2 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 2 +variable ny equal ${nrep} +variable ny equal 2 +variable nz equal ${nrep} +variable nz equal 2 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2 2 2 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 2 0 ${ny} 0 ${nz} +region box block 0 2 0 2 0 ${nz} +region box block 0 2 0 2 0 2 +create_box 2 box +Created orthogonal box = (0 0 0) to (4 4 4) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 16 atoms + using lattice units in orthogonal box = (0 0 0) to (4 4 4) + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 +Displacing atoms ... + +# set up dummy potential to satisfy cutoff +variable rcutfac equal 6.0 +pair_style zero ${rcutfac} +pair_style zero 6 +pair_coeff * * + +# set up per-atom computes + +compute ld all pod/atom Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# set up compute snap generating global array + +compute gdd all pod/gdd Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector + +compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector + +#dump mydump_ld all custom 1000 dump_ld id c_ld[*] +#dump mydump_dd all custom 1000 dump_dd id c_dd[*] + +variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor +fix ldprint all print 1 "${sample_ld1}" + +run ${nsteps} +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: More than one compute pod (src/ML-POD/compute_pod_atom.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_podd_atom.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_pod_global.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_pod_local.cpp:89) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8 + ghost atom cutoff = 8 + binsize = 4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) compute pod/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute podd/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute pod/gdd, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute pod/ldd, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +0.344594831165384 +Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 1.207e-06 on 1 procs for 0 steps with 16 atoms + +165.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.207e-06 | | |100.00 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1984 ave 1984 max 1984 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4311 ave 4311 max 4311 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8623 ave 8623 max 8623 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8623 +Ave neighs/atom = 538.9375 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 new file mode 100644 index 0000000000..f72962432d --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 @@ -0,0 +1,155 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) + create_atoms CPU = 0.001 seconds + +mass 1 180.88 + + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.207 | 3.207 | 3.207 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -11.842971 0 -11.804496 -24843.054 + 10 296.87227 -11.84257 0 -11.804496 -24609.859 + 20 287.65971 -11.841388 0 -11.804496 -23926.722 + 30 272.87511 -11.839492 0 -11.804496 -22841.672 + 40 253.34724 -11.836988 0 -11.804496 -21429.268 + 50 230.17169 -11.834015 0 -11.804496 -19782.77 + 60 204.64408 -11.830741 0 -11.804496 -18004.755 + 70 178.17888 -11.827347 0 -11.804495 -16197.482 + 80 152.21769 -11.824017 0 -11.804495 -14454.425 + 90 128.13189 -11.820928 0 -11.804495 -12854.075 + 100 107.12666 -11.818234 0 -11.804495 -11456.437 +Loop time of 0.394952 on 1 procs for 100 steps with 128 atoms + +Performance: 10.938 ns/day, 2.194 hours/ns, 253.196 timesteps/s, 32.409 katom-step/s +97.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.39249 | 0.39249 | 0.39249 | 0.0 | 99.38 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00087496 | 0.00087496 | 0.00087496 | 0.0 | 0.22 +Output | 0.00030885 | 0.00030885 | 0.00030885 | 0.0 | 0.08 +Modify | 0.00053218 | 0.00053218 | 0.00053218 | 0.0 | 0.13 +Other | | 0.0007481 | | | 0.19 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7424 ave 7424 max 7424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 new file mode 100644 index 0000000000..3b66d3969f --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 @@ -0,0 +1,155 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) + create_atoms CPU = 0.001 seconds + +mass 1 180.88 + + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.187 | 3.187 | 3.187 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -11.842971 0 -11.804496 -24843.054 + 10 296.87227 -11.84257 0 -11.804496 -24609.859 + 20 287.65971 -11.841388 0 -11.804496 -23926.722 + 30 272.87511 -11.839492 0 -11.804496 -22841.672 + 40 253.34724 -11.836988 0 -11.804496 -21429.268 + 50 230.17169 -11.834015 0 -11.804496 -19782.77 + 60 204.64408 -11.830741 0 -11.804496 -18004.755 + 70 178.17888 -11.827347 0 -11.804495 -16197.482 + 80 152.21769 -11.824017 0 -11.804495 -14454.425 + 90 128.13189 -11.820928 0 -11.804495 -12854.075 + 100 107.12666 -11.818234 0 -11.804495 -11456.437 +Loop time of 0.153961 on 4 procs for 100 steps with 128 atoms + +Performance: 28.059 ns/day, 0.855 hours/ns, 649.516 timesteps/s, 83.138 katom-step/s +96.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.1281 | 0.12977 | 0.1312 | 0.3 | 84.29 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.01967 | 0.021169 | 0.022796 | 0.8 | 13.75 +Output | 0.00045049 | 0.00053796 | 0.00078459 | 0.0 | 0.35 +Modify | 0.00039544 | 0.0004393 | 0.00048043 | 0.0 | 0.29 +Other | | 0.002049 | | | 1.33 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 431 ave 431 max 431 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1856 ave 1856 max 1856 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 b/examples/PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 similarity index 55% rename from examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 rename to examples/PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 index 6de2055d56..6dd2ab946c 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 +++ b/examples/PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 @@ -1,39 +1,46 @@ -LAMMPS (22 Dec 2022) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-179-g353121c942-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 **************** Begin of POD Potentials **************** species: Ta periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 bessel polynomial degree: 3 inverse polynomial degree: 6 one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Data File **************** file format: extxyz file extension: xyz -path to training data set: ../Ta/XYZ -path to test data set: ../Ta/XYZ +path to training data set: XYZ +path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: Ta training fraction: 1 test fraction: 1 randomize training data set: 1 @@ -45,7 +52,8 @@ energy/force calculation for test data set: 0 fitting weight for energy: 100 fitting weight for force: 1 fitting weight for stress: 0 -fitting regularization parameter: 1e-10 +save pod descriptors: 0 +compute pod descriptors: 0 **************** End of Data File **************** **************** Begin of Training Data Set **************** --------------------------------------------------------------- @@ -74,16 +82,14 @@ maximum number of atoms: 100 maximum number of atoms in periodic domain: 100 maximum number of atoms in extended domain: 2700 maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 182 x 182 +size of double memory: 232128 +size of descriptor matrix: 32 x 32 **************** End of Memory Allocation **************** **************** Begin of Least-Squares Fitting **************** Configuration: # 1 Configuration: # 101 Configuration: # 201 Configuration: # 301 -**************** End of Least-Squares Fitting **************** **************** Begin of Error Calculation **************** Configuration: # 1 Configuration: # 101 @@ -94,21 +100,20 @@ Configuration: # 301 --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 -Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 -Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 -Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 -Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765 -GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 -Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 -Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 -Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797 +Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375 +Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585 +Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020 +Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178 +GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638 +GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553 +Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300 +Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034 +Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.001053 0.002171 0.059051 0.106960 +All files 363 4224 0.012618 0.024806 0.125879 0.247229 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** - Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.24June24.pod.compute.g++.1 b/examples/PACKAGES/pod/Ta/log.24June24.pod.compute.g++.1 new file mode 100644 index 0000000000..f120ddd5e5 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.24June24.pod.compute.g++.1 @@ -0,0 +1,293 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-179-g353121c942-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 2 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 2 +variable ny equal ${nrep} +variable ny equal 2 +variable nz equal ${nrep} +variable nz equal 2 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2 2 2 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 2 0 ${ny} 0 ${nz} +region box block 0 2 0 2 0 ${nz} +region box block 0 2 0 2 0 2 +create_box 2 box +Created orthogonal box = (0 0 0) to (4 4 4) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 16 atoms + using lattice units in orthogonal box = (0 0 0) to (4 4 4) + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 +Displacing atoms ... + +# set up dummy potential to satisfy cutoff +variable rcutfac equal 6.0 +pair_style zero ${rcutfac} +pair_style zero 6 +pair_coeff * * + +# set up per-atom computes + +compute ld all pod/atom Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# set up compute snap generating global array + +compute gdd all pod/global Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector + +compute ldd all pod/local Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector + +#dump mydump_ld all custom 1000 dump_ld id c_ld[*] +#dump mydump_dd all custom 1000 dump_dd id c_dd[*] + +variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor +fix ldprint all print 1 "${sample_ld1}" + +run ${nsteps} +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: More than one compute pod (src/ML-POD/compute_pod_atom.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_podd_atom.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_pod_global.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_pod_local.cpp:89) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8 + ghost atom cutoff = 8 + binsize = 4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) compute pod/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute podd/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute pod/global, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute pod/local, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +0.344594831165384 +Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 1.23e-06 on 1 procs for 0 steps with 16 atoms + +243.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.23e-06 | | |100.00 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1984 ave 1984 max 1984 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4311 ave 4311 max 4311 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8623 ave 8623 max 8623 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8623 +Ave neighs/atom = 538.9375 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 deleted file mode 100644 index e7c52bfd13..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.841512 0 -11.803037 -15933.622 - 10 296.91721 -11.841117 0 -11.803037 -15691.904 - 20 287.83555 -11.839952 0 -11.803037 -14982.977 - 30 273.25574 -11.838082 0 -11.803037 -13853.44 - 40 253.98821 -11.835611 0 -11.803037 -12375.459 - 50 231.10664 -11.832676 0 -11.803037 -10639.774 - 60 205.8844 -11.829441 0 -11.803037 -8747.2222 - 70 179.71599 -11.826085 0 -11.803037 -6799.8371 - 80 154.02711 -11.822791 0 -11.803037 -4892.7805 - 90 130.17821 -11.819732 0 -11.803036 -3108.1226 - 100 109.36842 -11.817063 0 -11.803036 -1510.9592 -Loop time of 1.51641 on 1 procs for 100 steps with 128 atoms - -Performance: 2.849 ns/day, 8.425 hours/ns, 65.945 timesteps/s, 8.441 katom-step/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 | 1.5158 | 1.5158 | 1.5158 | 0.0 | 99.96 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00023616 | 0.00023616 | 0.00023616 | 0.0 | 0.02 -Output | 0.00010779 | 0.00010779 | 0.00010779 | 0.0 | 0.01 -Modify | 9.7284e-05 | 9.7284e-05 | 9.7284e-05 | 0.0 | 0.01 -Other | | 0.0001254 | | | 0.01 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 727 ave 727 max 727 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 7424 ave 7424 max 7424 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 deleted file mode 100644 index 8d3496f563..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.841512 0 -11.803037 -15933.622 - 10 296.91721 -11.841117 0 -11.803037 -15691.904 - 20 287.83555 -11.839952 0 -11.803037 -14982.977 - 30 273.25574 -11.838082 0 -11.803037 -13853.44 - 40 253.98821 -11.835611 0 -11.803037 -12375.459 - 50 231.10664 -11.832676 0 -11.803037 -10639.774 - 60 205.8844 -11.829441 0 -11.803037 -8747.2222 - 70 179.71599 -11.826085 0 -11.803037 -6799.8371 - 80 154.02711 -11.822791 0 -11.803037 -4892.7805 - 90 130.17821 -11.819732 0 -11.803036 -3108.1226 - 100 109.36842 -11.817063 0 -11.803036 -1510.9592 -Loop time of 0.437423 on 4 procs for 100 steps with 128 atoms - -Performance: 9.876 ns/day, 2.430 hours/ns, 228.612 timesteps/s, 29.262 katom-step/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 | 0.41133 | 0.41882 | 0.42464 | 0.7 | 95.75 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.011279 | 0.017302 | 0.024975 | 3.7 | 3.96 -Output | 0.00012956 | 0.00029493 | 0.00077991 | 0.0 | 0.07 -Modify | 4.2093e-05 | 4.7838e-05 | 5.3039e-05 | 0.0 | 0.01 -Other | | 0.0009598 | | | 0.22 - -Nlocal: 32 ave 32 max 32 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 431 ave 431 max 431 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1856 ave 1856 max 1856 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod deleted file mode 100644 index de76b2e90e..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod +++ /dev/null @@ -1,183 +0,0 @@ -POD_coefficients: 182 --4.35182 -3.57837 -2.25497 -4.84612 --2.06319 --1.17070 --0.23842 -9.17160 -36.02366 -16.65304 --141.18403 -37.17722 -0.46028 --9.76148 --0.03681 -15.64520 -2.29791 -0.02143 -2.69735 --0.35336 -0.51108 --2.36290 -0.18617 --0.13079 -1.02666 -0.21514 -0.08075 --0.28347 --0.45059 --0.24762 --1.13671 --0.30577 -0.60504 -0.31285 --0.10639 --0.06957 -0.21961 --0.10426 -0.80318 --11.41460 --10.26102 --0.03887 --18.86071 --4.47372 --1.76858 --0.92503 -0.42654 -0.35849 -0.56611 --0.79354 -5.65136 -8.75283 --6.22283 --4.34623 -10.20031 -6.53360 -7.16688 -2.19236 -5.90789 -3.52173 -7.97264 -0.21104 --0.01015 -0.01023 -0.03088 -0.10222 -0.05366 --0.08037 --3.17612 --3.45669 --0.79282 --2.38323 --0.69797 --1.44780 --0.03351 --0.05645 -0.01901 --0.01923 -0.05401 --0.02095 -1.45651 -1.58812 -1.41188 -2.18122 -3.04893 -1.09294 -3.03781 -1.07249 -0.50262 -0.81150 -0.35997 -0.64602 --0.04245 -0.00113 --0.02894 -0.04382 --0.06556 -0.00052 -4.67541 -0.11812 -1.52428 --0.17075 -0.20231 -0.36857 -0.61744 -0.20190 --0.00816 -0.16194 --0.12948 --0.02136 --2.19271 -0.62510 -0.20030 --0.27621 --0.58116 --0.21792 --1.82295 --0.32166 --0.64550 --0.11580 --0.02438 --0.08057 -0.19538 -0.04119 -0.00323 -0.06530 --0.02547 --0.01404 -0.22336 --0.48191 --0.10715 --0.25685 --0.65069 --0.31428 --0.06947 -0.11924 -0.05467 -0.12105 --0.03980 --0.00295 --2.14413 -0.82345 -0.23083 --0.24925 --0.36678 --0.16709 -1.20410 --0.47756 --0.11104 -0.09587 -0.03722 -0.00309 --0.29879 --0.06463 --0.10236 --0.02276 --0.06012 --0.02985 -12.06876 --3.39995 -0.85590 --0.77481 --1.13392 --0.40511 --0.08005 --0.07162 --0.05978 --0.02407 --0.06031 --0.02307 --10.24105 -2.49356 --1.14052 -0.70453 -0.99988 -0.33862 -2.43469 --1.16557 --0.23708 -0.03482 --0.05280 --0.02735 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod deleted file mode 100644 index adfe772d10..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod +++ /dev/null @@ -1,33 +0,0 @@ -# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 -# chemical element symbols -species Ta - -# periodic boundary conditions -pbc 1 1 1 - -# inner cut-off radius -rin 1.0 - -# outer cut-off radius -rcut 5.0 - -# polynomial degrees for radial basis functions -bessel_polynomial_degree 3 -inverse_polynomial_degree 6 - -# one-body potential -onebody 1 - -# two-body linear POD potential -twobody_number_radial_basis_functions 6 - -# three-body linear POD potential -threebody_number_radial_basis_functions 5 -threebody_number_angular_basis_functions 5 - -# four-body linear SNAP potential -fourbody_snap_twojmax 0 - -# quadratic POD potential -quadratic_pod_potential 1 - diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod deleted file mode 100644 index b87f585e66..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod +++ /dev/null @@ -1,387 +0,0 @@ -# Displaced_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 1 64 -754.2481469 -754.220443 0.0004328739544 8.011514562 8.398670477 0.06376624845 - 2 64 -753.8045629 -753.865255 0.0009483144042 9.036674821 9.134430545 0.07283326238 - 3 64 -754.1013214 -754.0221 0.001237834258 8.637024088 9.017261102 0.06364800593 - 4 64 -754.2847414 -754.279613 8.013173542e-05 8.107730622 8.381725092 0.06510174353 - 5 64 -753.8382044 -753.777209 0.0009530527364 9.104258904 9.478314477 0.07200164536 - 6 64 -754.0793448 -754.048643 0.0004797149286 8.152198894 8.465317938 0.06707941365 - 7 64 -754.3310528 -754.317603 0.0002101531052 7.9440922 8.127690491 0.05987172107 - 8 64 -754.0070856 -753.969161 0.0005925720361 9.179443805 9.425464952 0.06695320222 - 9 64 -754.1450602 -754.141988 4.800358611e-05 8.574170786 8.821346913 0.06628506232 -# Displaced_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 10 54 -630.8081935 -631.019667 0.003916175555 15.97497534 16.625876 0.1021118679 - 11 54 -631.4580134 -631.719595 0.004844103559 15.24068949 15.58666626 0.1043856792 - 12 54 -631.1667566 -631.386255 0.004064785931 15.46091788 15.92378883 0.1062824093 - 13 54 -632.3004944 -632.575826 0.005098733346 14.4261974 14.55977162 0.0983914465 - 14 54 -630.089475 -630.450212 0.006680315456 16.78432947 16.96340726 0.1085102316 - 15 54 -631.3402507 -631.669379 0.006094968558 15.8289421 16.05757315 0.1000888617 - 16 54 -632.0447348 -632.431277 0.007158189539 14.73098416 14.69810718 0.09621569386 - 17 54 -630.7186536 -630.960068 0.004470636457 15.62236511 15.99073148 0.1063789621 - 18 54 -623.3884977 -623.378198 0.0001907343232 23.9739298 24.67640432 0.1519105596 -# Displaced_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 19 48 -556.0112403 -555.899463 0.002328692864 5.300795546 6.084617063 0.07215982294 - 20 48 -555.9884377 -555.922478 0.001374159425 5.509767245 6.297071211 0.08438730171 - 21 48 -555.8765558 -555.800269 0.001589309295 5.420812146 6.021098636 0.07404418561 - 22 48 -556.2511475 -556.196151 0.001145760427 4.541854917 5.127955094 0.06609455537 - 23 48 -555.6590668 -555.488929 0.003544536845 6.087063152 7.050223459 0.09107542897 - 24 48 -556.1020655 -556.027926 0.001544573067 5.048523277 5.611881174 0.06751584111 - 25 48 -556.0607474 -555.968399 0.001923924855 5.209756732 5.979217189 0.08024047849 - 26 48 -556.0598015 -556.047132 0.0002639485133 4.995519804 5.544452585 0.07745361595 - 27 48 -555.8256424 -555.747848 0.00162071731 5.762702675 6.47892568 0.08480576837 -# Elastic_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 28 2 -23.69025375 -23.689367 0.0004433751768 0.0006229111456 0.0006222748589 9.850534294e-07 - 29 2 -23.690768 -23.689888 0.0004399996606 0.0006181832344 0.0006166052222 1.005063831e-06 - 30 2 -23.69082186 -23.689996 0.0004129292199 0.0008798076914 0.0008810425642 1.748431771e-06 - 31 2 -23.69166748 -23.690957 0.0003552395228 1.000599546e-06 0 4.011214433e-07 - 32 2 -23.69137648 -23.690521 0.0004277406839 0.0005992884516 0.0005982273815 7.219402767e-07 - 33 2 -23.69120607 -23.69038 0.000413036746 0.000594795449 0.0005925723585 9.949794864e-07 - 34 2 -23.6900782 -23.689202 0.000438099978 0.0006263336007 0.0006279363025 1.111474332e-06 - 35 2 -23.69121642 -23.690482 0.0003672088475 0.00086350893 0.0008640138888 1.400551425e-06 - 36 2 -23.69074792 -23.689902 0.0004229601404 0.0006176589245 0.0006152154094 9.894995842e-07 - 37 2 -23.6914111 -23.690563 0.0004240514006 0.0006052368582 0.0006038725031 4.148713688e-07 - 38 2 -23.69095105 -23.690207 0.0003720253444 0.001071999394 0.00107369735 7.195087511e-07 - 39 2 -23.69007856 -23.689285 0.0003967806815 0.0008875291033 0.000890013483 1.187797446e-06 - 40 2 -23.69061639 -23.689768 0.0004241940528 0.00107874486 0.001080249045 1.09850755e-06 - 41 2 -23.69064479 -23.68968 0.0004823957182 0.0008702114429 0.0008680034562 8.482668094e-07 - 42 2 -23.6910243 -23.690074 0.0004751495365 0.001368926593 0.001373818765 2.351835771e-06 - 43 2 -23.68910107 -23.688108 0.0004965341502 0.0006334704764 0.0006336134468 5.990110163e-07 - 44 2 -23.69003986 -23.689241 0.0003994287496 0.0008886654529 0.0008880101351 1.319380731e-06 - 45 2 -23.69042994 -23.68952 0.0004549677771 0.0008868888968 0.0008860011287 4.688590432e-07 - 46 2 -23.68738487 -23.686278 0.0005534329248 0.0006426681164 0.0006406777661 9.718938063e-07 - 47 2 -23.69095089 -23.690097 0.0004269463837 0.0008409065407 0.0008410160522 1.331153983e-06 - 48 2 -23.69158161 -23.690811 0.0003853032969 0.0008464480591 0.0008500070588 1.611890257e-06 - 49 2 -23.69114597 -23.690266 0.0004399838162 0.001039354626 0.001044322747 3.354760892e-06 - 50 2 -23.6914223 -23.690597 0.0004126524984 0.001045529019 0.001050833003 2.164890519e-06 - 51 2 -23.69157045 -23.690673 0.000448723371 0.0006045419676 0.0006038907186 7.138092253e-07 - 52 2 -23.69135377 -23.690551 0.0004013838132 0.0008554941993 0.0008590064028 1.199818147e-06 - 53 2 -23.6914855 -23.690693 0.0003962481391 0.0008561040807 0.0008590110593 1.062310127e-06 - 54 2 -23.69110782 -23.69021 0.0004489100066 0.0008699576152 0.0008730051546 1.100920756e-06 - 55 2 -23.68987142 -23.688943 0.0004642105928 0.0008789741194 0.0008800306813 8.92018913e-07 - 56 2 -23.69108099 -23.690136 0.0004724937378 0.0005971006713 0.000593996633 9.809423198e-07 - 57 2 -23.6884849 -23.687444 0.0005204491042 0.000904649919 0.000903059245 1.159812589e-06 - 58 2 -23.69061659 -23.689801 0.0004077963743 0.0008734822906 0.0008740011442 2.825876968e-07 - 59 2 -23.69129673 -23.690408 0.0004443659273 8.294238722e-07 0 3.094976672e-07 - 60 2 -23.69128183 -23.690362 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2 -23.69101815 -23.690015 0.0005015766298 0.0008420116739 0.0008450195264 1.339928081e-06 - 104 2 -23.6915919 -23.690752 0.0004199497676 0.0005974770628 0.0005996415596 9.70808844e-07 - 105 2 -23.69060481 -23.689825 0.0003899065755 0.0008774617579 0.0008800215906 1.681761199e-06 - 106 2 -23.69149834 -23.690562 0.0004681676 0.0008527074936 0.0008560011682 1.11226924e-06 - 107 2 -23.69145561 -23.690622 0.0004168050595 0.0008363624298 0.0008390017878 8.930611273e-07 - 108 2 -23.68965306 -23.688764 0.0004445297309 0.0008936263738 0.0008910185183 1.309339573e-06 - 109 2 -23.69077552 -23.690011 0.0003822592712 0.0006203793746 0.0006194287691 3.133550229e-07 - 110 2 -23.68867102 -23.687696 0.0004875100015 0.001086068328 0.001087589996 1.327020171e-06 - 111 2 -23.69172933 -23.691019 0.0003551646935 0.000852013148 0.0008540035129 9.847230007e-07 - 112 2 -23.68991099 -23.689025 0.000442996005 6.46227386e-07 0 2.557212911e-07 - 113 2 -23.69080506 -23.689952 0.0004265318142 7.012777671e-07 0 2.758977769e-07 - 114 2 -23.69152793 -23.69061 0.0004589654148 0.0008542966264 0.0008580011655 1.338482046e-06 - 115 2 -23.69153556 -23.690595 0.0004702783823 0.000867974804 0.0008680069124 6.687384672e-07 - 116 2 -23.69117399 -23.690231 0.000471493636 0.0005924023762 0.0005925892338 1.259776007e-07 - 117 2 -23.69139497 -23.690469 0.0004629856458 0.0008486906688 0.0008500294113 6.344879116e-07 - 118 2 -23.69122801 -23.690482 0.0003730070077 0.0008734801582 0.0008740102974 2.172190141e-07 - 119 2 -23.69055118 -23.689613 0.0004690919274 0.0008237358825 0.0008320192305 2.927942421e-06 - 120 2 -23.68847553 -23.687426 0.0005247657372 0.001093739709 0.00109577735 8.307823424e-07 - 121 2 -23.69041353 -23.689562 0.000425762889 0.0006210724415 0.0006265237426 1.574752432e-06 - 122 2 -23.69137916 -23.6904 0.0004895814578 3.712921801e-07 0 1.509058252e-07 - 123 2 -23.69152029 -23.690561 0.0004796427403 0.0005964911748 0.0005982273815 1.201511775e-06 - 124 2 -23.69012377 -23.689107 0.0005083837539 0.0008124995989 0.0008180073349 1.97846325e-06 - 125 2 -23.69112303 -23.690145 0.000489014125 0.0008742245309 0.0008740766557 1.981010569e-06 - 126 2 -23.6913827 -23.690482 0.00045035056 0.0005944563316 0.0005939983165 2.227151791e-07 - 127 2 -23.69071568 -23.689864 0.0004258388591 0.0008855411376 0.0008860124153 7.974985004e-07 -# Elastic_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 128 4 -46.43709855 -46.437936 0.0002093617328 0.0008950059332 0.001265949446 0.0001464529791 - 129 4 -46.4407039 -46.438504 0.0005499744469 0.0009975948265 0.001492549497 0.0001384062515 - 130 4 -46.43497365 -46.436378 0.0003510867184 0.0005521282525 0.000810592376 9.989141969e-05 - 131 4 -46.44077415 -46.441551 0.0001942123898 0.001132197907 0.001283675193 6.296966657e-05 - 132 4 -46.41517164 -46.416957 0.0004463408133 0.000917990147 0.001186145859 8.226324971e-05 - 133 4 -46.43849879 -46.440495 0.0004990529713 0.001000780113 0.001212440514 6.935590465e-05 - 134 4 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0.0006588778339 5.645487424e-05 - 198 4 -46.44980864 -46.449806 6.606823266e-07 0.001232826529 0.002135055034 0.0002384857832 - 199 4 -46.42466674 -46.427189 0.0006305654832 0.001011828255 0.001050788276 2.797047454e-05 - 200 4 -46.42588993 -46.427857 0.000491766418 0.001010915484 0.001487666629 0.0001398462887 - 201 4 -46.44273693 -46.44004 0.0006742317456 0.0007050795233 0.000757202747 2.506458135e-05 - 202 4 -46.43659247 -46.437214 0.0001553829854 0.0008924045914 0.001505586265 0.0001475571029 - 203 4 -46.42189527 -46.422628 0.0001831835233 0.0009120248848 0.001601713458 0.0002207350143 - 204 4 -46.44387014 -46.443535 8.378431277e-05 0.001253187495 0.001590304373 0.0001006147174 - 205 4 -46.4386991 -46.439922 0.0003057254875 0.001138308324 0.001530493385 0.0001018467819 - 206 4 -46.43732669 -46.437675 8.707637653e-05 0.00144833639 0.002440246094 0.0003149341193 - 207 4 -46.44459348 -46.445558 0.0002411303465 0.0008716893522 0.00113392416 7.56134454e-05 - 208 4 -46.43888136 -46.439106 5.615896373e-05 0.001259801268 0.001830731002 0.0001709222499 - 209 4 -46.44452218 -46.443073 0.000362294488 0.0005355233492 0.0005766870902 1.79131844e-05 - 210 4 -46.44072829 -46.4397 0.0002570727366 0.0008912594074 0.001204174406 7.190949652e-05 - 211 4 -46.43632905 -46.436374 1.123701302e-05 0.00100454144 0.001461656594 0.0001640759619 - 212 4 -46.42622449 -46.426557 8.312836801e-05 0.0009090508417 0.001359624213 9.618645017e-05 - 213 4 -46.43334095 -46.434009 0.0001670117853 0.001064727099 0.001391131194 0.0001118380718 - 214 4 -46.43528491 -46.436262 0.0002442735765 0.001381671175 0.002503347159 0.0002862586192 - 215 4 -46.43302209 -46.434505 0.0003707286996 0.001050895795 0.001041637173 1.894959196e-05 - 216 4 -46.43866543 -46.438768 2.564354619e-05 0.001038218613 0.001098285027 4.514351427e-05 - 217 4 -46.43867092 -46.440254 0.000395771139 0.0005510961745 0.0006069892915 4.783705107e-05 - 218 4 -46.42481603 -46.42286 0.0004890086715 0.0005673661918 0.0007365242698 6.506184883e-05 - 219 4 -46.41707211 -46.418078 0.0002514715464 0.001292943265 0.002028412187 0.0002017017408 - 220 4 -46.44058128 -46.440513 1.706961588e-05 0.0008917162415 0.001158189967 9.459271337e-05 - 221 4 -46.40786735 -46.409824 0.000489161666 0.000915995593 0.001759573812 0.0002027400318 - 222 4 -46.44176165 -46.440329 0.0003581615225 0.0007050784001 0.0009534044263 7.330945846e-05 - 223 4 -46.43764613 -46.43773 2.096761683e-05 0.000774718051 0.000926180328 6.358620287e-05 - 224 4 -46.41646676 -46.416525 1.456068592e-05 0.0007183862165 0.0007573664899 3.367541267e-05 - 225 4 -46.44086814 -46.440293 0.0001437843048 0.0008909024924 0.0007725386722 2.803785114e-05 - 226 4 -46.44027213 -46.43839 0.0004705337314 0.000707862011 0.0005612022808 3.305821092e-05 - 227 4 -46.44117428 -46.438916 0.0005645706045 0.0008843758872 0.001650878554 0.0001728226219 -# GSF_110.xyz - config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.9717069 -279.068761 0.004043919984 1.716820818 1.756353161 0.02195804808 - 229 24 -279.8354387 -279.784296 0.002130947227 0.8360148085 0.9057668891 0.02306494198 - 230 24 -279.920921 -279.901657 0.0008026661363 0.2958425997 0.001565946359 0.01411644584 - 231 24 -279.6113309 -279.584238 0.001128870276 1.136927478 1.035572248 0.0268109436 - 232 24 -279.8354404 -279.784283 0.002131557004 0.8360112083 0.9056396189 0.02305363685 - 233 24 -279.302435 -279.302158 1.154096848e-05 1.736732738 1.771965137 0.03376130194 - 234 24 -279.5958843 -279.55564 0.001676844981 1.457718936 1.405626506 0.02601748107 - 235 24 -279.1575825 -279.246939 0.003723187357 0.7701803397 0.4813964151 0.04047323625 - 236 24 -279.3024375 -279.302157 1.168852836e-05 1.736736025 1.771953347 0.03376039536 - 237 24 -279.1575946 -279.246935 0.003722518226 0.7692677843 0.4809484798 0.04044520421 - 238 24 -279.9208868 -279.896025 0.001035907873 0.2963184571 0.01060549839 0.01410249844 - 239 24 -279.6115695 -279.584237 0.001138852664 1.13770573 1.035836121 0.02686761528 - 240 24 -279.064529 -279.124427 0.002495750967 1.76375665 1.809545887 0.03536482035 - 241 24 -279.3562359 -279.379366 0.000963755899 1.070359933 0.8982692706 0.03586365384 - 242 24 -279.3561337 -279.37937 0.0009681791432 1.070187041 0.898081355 0.03582334182 - 243 24 -279.0645273 -279.124427 0.002495818902 1.763753116 1.809523374 0.03536507377 - 244 24 -279.920921 -279.901657 0.0008026661364 0.295842601 0.001570374478 0.01411415473 - 245 24 -279.835369 -279.79264 0.001780376182 0.7694168746 0.8392614852 0.02365583077 - 246 24 -279.9208868 -279.896025 0.001035907873 0.2963184557 0.01060243293 0.01410273421 - 247 24 -279.0819585 -279.206496 0.005189061107 0.548788431 0.005326518563 0.03225764062 - 248 24 -279.5958869 -279.55564 0.001676956181 1.457719116 1.4056319 0.02601845486 - 249 24 -279.8353874 -279.79264 0.001781141415 0.7694021079 0.8392625708 0.0236575616 -# GSF_112.xyz - config # atoms energy DFT energy energy error force DFT force force error - 250 30 -345.1958147 -345.175835 0.0006659888828 1.417827685 1.057395322 0.04924259711 - 251 30 -346.4091654 -346.361714 0.001581712645 1.014644886 1.220284939 0.04659093523 - 252 30 -345.9623042 -345.795524 0.005559340233 1.678459906 2.112860875 0.06265040874 - 253 30 -345.1047773 -345.164602 0.001994157897 1.817583015 1.765832199 0.05258058387 - 254 30 -346.5687925 -346.593523 0.0008243492414 0.5266160053 0.01148867129 0.03755504848 - 255 30 -346.4165137 -346.396186 0.0006775885975 1.101956458 0.9954683928 0.04399110332 - 256 30 -345.2521553 -345.319406 0.00224168982 2.024011434 1.772040852 0.05936118376 - 257 30 -345.5898528 -345.594794 0.0001647082757 2.048144835 1.516014157 0.06040121307 - 258 30 -346.0297765 -345.98566 0.001470549283 1.767327791 1.406252265 0.05243702855 - 259 30 -345.5053828 -345.383994 0.004046292585 1.336428571 0.963574308 0.05104895348 - 260 30 -346.5686342 -346.582564 0.0004643258311 0.5264214865 0.0126740587 0.03760971825 - 261 30 -345.4208872 -345.452139 0.001041727499 3.011665478 2.787719406 0.06345649484 - 262 30 -346.5687922 -346.593523 0.000824358736 0.5266293188 0.01148834 0.03755660424 - 263 30 -345.4303122 -345.281949 0.004945440141 1.947208063 1.873142686 0.05337069289 - 264 30 -345.95932 -345.928661 0.001021967701 2.362723976 2.100874472 0.05002108374 - 265 30 -345.0137677 -345.111657 0.003262976998 3.19378163 3.358068319 0.06536423133 - 266 30 -346.4078756 -346.367123 0.001358420679 1.085591236 1.335797131 0.04639235845 - 267 30 -346.5685864 -346.582565 0.0004659529893 0.5264879505 0.01254743735 0.03760890253 - 268 30 -344.8663405 -344.91356 0.001573984549 2.930408919 3.441834403 0.06926998065 - 269 30 -345.9709087 -345.836703 0.004473521714 1.391835251 1.608769148 0.0557054003 - 270 30 -345.0229891 -344.984307 0.001289401895 2.372016819 2.542628782 0.05571749983 - 271 30 -346.4089445 -346.393931 0.0005004501598 1.297845976 1.211680725 0.04319349672 -# Liquid.xyz - config # atoms energy DFT energy energy error force DFT force force error - 272 100 -1105.559726 -1105.601723 0.0004199683753 30.70196346 31.39853886 0.2273901869 - 273 100 -1099.629534 -1099.673012 0.0004347802829 31.98646736 32.03167218 0.2226202775 - 274 100 -1121.43168 -1121.31506 0.001166195007 21.23863202 20.81076453 0.2037539309 -# Surface.xyz - config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9208871 -279.911828 0.0003774634676 0.2963192975 0.002753093533 0.01433131958 - 276 48 -554.241479 -555.359452 0.02329110353 1.363109446 0.003020630398 0.0573825018 - 277 40 -459.5808398 -459.216162 0.009116945293 3.33149843 5.0461364 0.07877996461 - 278 40 -460.5932467 -461.144076 0.01377073163 0.8854479197 0.005582740008 0.03813349763 - 279 24 -279.8214986 -279.635146 0.007764693427 0.982012045 1.288799837 0.01857540863 - 280 30 -346.5687933 -346.592525 0.000791056775 0.5266154723 0.008446203407 0.03726637101 - 281 30 -346.0051971 -345.744506 0.008689702509 2.266739618 3.124961367 0.06591070739 -# Volume_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 282 8 -67.00264003 -66.990732 0.001488503243 8.978495355e-15 0 1.554167674e-15 - 283 8 -72.95775645 -72.957807 6.318335608e-06 6.173563626e-14 0 9.086337007e-15 - 284 8 -94.15079079 -94.145745 0.0006307242955 1.257001279e-14 0 1.651353601e-15 - 285 8 -94.55576971 -94.554682 0.0001359640227 7.864226848e-15 0 1.351609702e-15 - 286 8 -79.41650989 -79.438363 0.002731638712 2.922311383e-14 0 4.6112564e-15 - 287 8 -69.6319055 -69.627817 0.0005110626381 3.131450246e-15 0 5.512083845e-16 - 288 8 -82.6140242 -82.604907 0.001139650038 1.015341342e-14 0 1.573105072e-15 - 289 8 14.8871533 14.89048 0.0004158371788 2.179622647e-13 0 3.718594804e-14 - 290 8 -94.35602701 -94.367599 0.001446498413 1.681327296e-14 0 2.430951383e-15 - 291 8 -89.2494361 -89.248227 0.0001511372198 1.602695388e-14 0 2.27566808e-15 - 292 8 -87.22359357 -87.211997 0.001449571359 5.891018761e-15 0 1.023486851e-15 - 293 8 -93.64917633 -93.66897 0.002474209194 1.737070481e-15 0 2.726891929e-16 - 294 8 -7.974970896 -7.989166 0.001774387948 5.346466786e-13 0 7.317740119e-14 - 295 8 -84.99735697 -84.982834 0.001815371577 1.628985705e-15 0 2.68014777e-16 - 296 8 -92.51696442 -92.536373 0.002426072159 3.702813287e-14 0 5.965135793e-15 - 297 8 -26.79883523 -26.77612 0.002839403163 2.314654929e-13 0 3.768467838e-14 - 298 8 -77.53738473 -77.544107 0.0008402842141 2.975839122e-15 0 5.1405639e-16 - 299 8 -80.11476757 -80.114217 6.882064461e-05 9.414427891e-15 0 1.325473296e-15 - 300 8 -42.12903262 -42.143041 0.001751047533 2.610061598e-13 0 3.565304919e-14 - 301 8 -91.02990946 -91.040671 0.001345192241 8.368513177e-15 0 1.310872707e-15 - 302 8 -84.50933121 -84.499231 0.001262526145 5.714110441e-14 0 1.066782658e-14 - 303 8 -61.79844789 -61.825173 0.003340638518 6.62953849e-15 0 1.015391475e-15 - 304 8 -91.13057644 -91.156873 0.003287069749 4.719369293e-15 0 6.76336609e-16 - 305 8 -54.64916677 -54.658744 0.001197153514 1.464956394e-13 0 2.113576767e-14 - 306 8 -72.27319255 -72.277255 0.0005078062019 8.658199332e-16 0 1.410908427e-16 - 307 8 -74.9147183 -74.923334 0.001076962465 4.434219242e-15 0 6.615078855e-16 - 308 8 -64.81833247 -64.798066 0.002533308735 3.748412002e-14 0 5.576268614e-15 - 309 8 -93.03489726 -93.048342 0.001680592822 1.857310674e-14 0 2.604235054e-15 - 310 8 -64.39098013 -64.38702 0.0004950167019 5.001001166e-15 0 5.722057666e-16 - 311 8 -88.36401125 -88.352871 0.001392531574 1.47982807e-14 0 2.645507511e-15 -# Volume_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.76594323 -16.763625 0.0011591154 3.058627912e-16 0 7.979727989e-17 - 313 2 16.31372699 16.314145 0.0002090027274 8.186542193e-13 0 2.624717573e-13 - 314 2 -21.21034402 -21.209071 0.000636508568 6.029606478e-15 0 1.688464572e-15 - 315 2 -15.7845968 -15.780524 0.002036397536 5.051396178e-14 0 1.863971217e-14 - 316 2 -18.99841038 -19.002205 0.001897311189 3.70201696e-14 0 1.247006253e-14 - 317 2 -22.6245193 -22.620568 0.001975650815 3.866866338e-15 0 1.424786215e-15 - 318 2 4.098164527 4.096885 0.0006397634862 6.334293648e-14 0 2.151519703e-14 - 319 2 56.26275599 56.26276 2.005221472e-06 2.247995559e-12 0 7.580021273e-13 - 320 2 -22.58944012 -22.585113 0.002163562406 1.113168148e-15 0 3.747002708e-16 - 321 2 -21.79724015 -21.795501 0.0008695760695 1.09344287e-15 0 3.700743415e-16 - 322 2 33.11015633 33.110078 3.916354612e-05 4.904232742e-13 0 1.492139745e-13 - 323 2 -20.88315873 -20.885998 0.001419634185 1.859416424e-15 0 7.401486831e-16 - 324 2 -23.59568898 -23.601336 0.002823509954 1.486164289e-15 0 4.916167932e-16 - 325 2 -23.20858071 -23.207313 0.0006338528204 8.900302643e-16 0 3.147520853e-16 - 326 2 -19.89310507 -19.898089 0.002491965758 8.784897284e-16 0 3.064678141e-16 - 327 2 -23.40543384 -23.405474 2.007854096e-05 9.04864091e-16 0 2.55004351e-16 - 328 2 -4.783890314 -4.781324 0.00128315718 1.026901322e-13 0 2.670433319e-14 - 329 2 -18.86311291 -18.864936 0.0009115426716 2.305551267e-16 0 7.864079758e-17 - 330 2 -17.81642588 -17.813086 0.001669937839 1.716587549e-16 0 6.245004514e-17 - 331 2 -11.19369732 -11.197201 0.001751842379 6.247077482e-14 0 2.245483891e-14 - 332 2 -23.6830862 -23.696705 0.006809399945 1.843658888e-15 0 7.087971703e-16 -# Volume_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.07363592 -19.075994 0.0005895202867 4.838977351e-14 0 1.162785146e-14 - 334 4 -34.87911157 -34.873619 0.001373142448 2.834773835e-16 0 5.955883934e-17 - 335 4 -43.95312208 -43.950003 0.0007797711561 2.246784353e-15 0 4.928060275e-16 - 336 4 -40.99484531 -40.991909 0.0007340763059 8.408019466e-15 0 2.017013582e-15 - 337 4 -43.44688587 -43.453929 0.001760782795 1.105978561e-14 0 2.960654589e-15 - 338 4 -42.69057259 -42.686077 0.001123896575 2.15077979e-15 0 5.053466326e-16 - 339 4 -33.22567657 -33.224653 0.0002558935333 6.71927174e-16 0 1.601728009e-16 - 340 4 -26.86518979 -26.862709 0.0006201969912 3.31529179e-14 0 7.652202346e-15 - 341 4 -25.52095377 -25.519883 0.0002676922193 3.655453829e-16 0 7.199102425e-17 - 342 4 3.462101367 3.463071 0.0002424081278 1.816025861e-13 0 4.023864575e-14 - 343 4 -31.5932268 -31.59595 0.0006807997919 3.628185658e-16 0 8.557969148e-17 - 344 4 -45.10086835 -45.100466 0.0001005873411 2.465692424e-15 0 5.323999453e-16 - 345 4 -46.05341345 -46.052258 0.0002888629271 8.511696107e-16 0 1.9963776e-16 - 346 4 -29.99832749 -30.001189 0.0007153784531 3.847020655e-16 0 1.014813233e-16 - 347 4 -22.85257327 -22.8504 0.0005433170403 7.603433695e-16 0 2.026735261e-16 - 348 4 -9.165925377 -9.164691 0.0003085942037 6.355991568e-14 0 1.496321874e-14 - 349 4 -24.14844545 -24.150343 0.0004743875843 4.762376771e-16 0 9.887923813e-17 - 350 4 -46.43546878 -46.426795 0.002168445654 2.389854689e-15 0 6.508104241e-16 - 351 4 -28.45126723 -28.451145 3.055783253e-05 7.811231556e-15 0 2.246466901e-15 - 352 4 40.34134283 40.341566 5.579164045e-05 4.392900751e-13 0 1.047052708e-13 - 353 4 19.618876 19.617912 0.0002409995917 2.653013854e-13 0 4.82657932e-14 - 354 4 -26.95747287 -26.954384 0.0007722170381 5.063966549e-16 0 1.225871256e-16 - 355 4 -46.33491981 -46.323696 0.002805953551 3.211950954e-15 0 8.731441496e-16 - 356 4 -45.83316791 -45.828947 0.001055227438 1.228572267e-14 0 3.512236798e-15 - 357 4 -38.16058675 -38.16029 7.418651586e-05 1.457184241e-15 0 3.625572065e-16 - 358 4 -32.91257363 -32.919741 0.001791843199 5.73065335e-14 0 1.529158744e-14 - 359 4 -41.2675262 -41.272675 0.001287199354 7.138843467e-15 0 2.027950471e-15 - 360 4 -39.74460494 -39.753322 0.002179265661 7.861049173e-16 0 1.651275908e-16 - 361 4 -37.55548161 -37.547435 0.002011652753 1.155947671e-14 0 2.497062164e-15 - 362 4 -36.53186908 -36.52595 0.001479769423 3.660718685e-16 0 9.51206706e-17 - 363 4 -45.01550153 -45.016087 0.0001463673621 1.766214736e-15 0 4.760370339e-16 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod deleted file mode 100644 index b375be15d6..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod +++ /dev/null @@ -1,20 +0,0 @@ -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 -Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 -Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 -Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 -Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765 -GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 -Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 -Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 -Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.001053 0.002171 0.059051 0.106960 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod b/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod deleted file mode 100644 index 7b932558ea..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod +++ /dev/null @@ -1,5 +0,0 @@ -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod - diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 deleted file mode 100644 index 751bb0ffd8..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - -**************** Begin of Data File **************** -file format: extxyz -file extension: xyz -path to training data set: ../Ta/XYZ -path to test data set: ../Ta/XYZ -training fraction: 1 -test fraction: 1 -randomize training data set: 1 -randomize test data set: 1 -error analysis for training data set: 1 -error analysis for test data set: 0 -energy/force calculation for training data set: 0 -energy/force calculation for test data set: 0 -fitting weight for energy: 100 -fitting weight for force: 1 -fitting weight for stress: 0 -fitting regularization parameter: 1e-10 -**************** End of Data File **************** -**************** Begin of Training Data Set **************** ---------------------------------------------------------------- - data file | number of configurations | number of atoms ---------------------------------------------------------------- - Displaced_A15.xyz | 9 | 576 - Displaced_BCC.xyz | 9 | 486 - Displaced_FCC.xyz | 9 | 432 - Elastic_BCC.xyz | 100 | 200 - Elastic_FCC.xyz | 100 | 400 - GSF_110.xyz | 22 | 528 - GSF_112.xyz | 22 | 660 - Liquid.xyz | 3 | 300 - Surface.xyz | 7 | 236 - Volume_A15.xyz | 30 | 240 - Volume_BCC.xyz | 21 | 42 - Volume_FCC.xyz | 31 | 124 ---------------------------------------------------------------- -number of files: 12 -number of configurations in all files: 363 -number of atoms in all files: 4224 -minimum number of atoms: 2 -maximum number of atoms: 100 -**************** End of Training Data Set **************** -**************** Begin of Memory Allocation **************** -maximum number of atoms in periodic domain: 100 -maximum number of atoms in extended domain: 2700 -maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 182 x 182 -**************** End of Memory Allocation **************** -**************** Begin of Least-Squares Fitting **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Least-Squares Fitting **************** -**************** Begin of Error Calculation **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Error Calculation **************** -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 -Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 -Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 -Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 -Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765 -GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 -Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 -Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 -Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.001053 0.002171 0.059051 0.106960 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 deleted file mode 100644 index 08b43e2262..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.847697 0 -11.809222 13502.169 - 10 296.47494 -11.847245 0 -11.809222 13529.584 - 20 286.0918 -11.845913 0 -11.809222 13613.884 - 30 269.42275 -11.843776 0 -11.809222 13759.746 - 40 247.39423 -11.84095 0 -11.809222 13972.073 - 50 221.23976 -11.837596 0 -11.809222 14253.202 - 60 192.43252 -11.833901 0 -11.809222 14600.367 - 70 162.59874 -11.830075 0 -11.809221 15004.156 - 80 133.41531 -11.826332 0 -11.809221 15448.418 - 90 106.49785 -11.82288 0 -11.809221 15911.638 - 100 83.288219 -11.819903 0 -11.809221 16369.373 -Loop time of 1.51781 on 1 procs for 100 steps with 128 atoms - -Performance: 2.846 ns/day, 8.432 hours/ns, 65.884 timesteps/s, 8.433 katom-step/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 | 1.5172 | 1.5172 | 1.5172 | 0.0 | 99.96 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0002542 | 0.0002542 | 0.0002542 | 0.0 | 0.02 -Output | 0.00013308 | 0.00013308 | 0.00013308 | 0.0 | 0.01 -Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 -Other | | 0.0001446 | | | 0.01 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 727 ave 727 max 727 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 7424 ave 7424 max 7424 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 deleted file mode 100644 index d94755ed0e..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.847697 0 -11.809222 13502.169 - 10 296.47494 -11.847245 0 -11.809222 13529.584 - 20 286.0918 -11.845913 0 -11.809222 13613.884 - 30 269.42275 -11.843776 0 -11.809222 13759.746 - 40 247.39423 -11.84095 0 -11.809222 13972.073 - 50 221.23976 -11.837596 0 -11.809222 14253.202 - 60 192.43252 -11.833901 0 -11.809222 14600.367 - 70 162.59874 -11.830075 0 -11.809221 15004.156 - 80 133.41531 -11.826332 0 -11.809221 15448.418 - 90 106.49785 -11.82288 0 -11.809221 15911.638 - 100 83.288219 -11.819903 0 -11.809221 16369.373 -Loop time of 0.427448 on 4 procs for 100 steps with 128 atoms - -Performance: 10.106 ns/day, 2.375 hours/ns, 233.947 timesteps/s, 29.945 katom-step/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 | 0.40622 | 0.40946 | 0.419 | 0.9 | 95.79 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0071192 | 0.016995 | 0.020439 | 4.4 | 3.98 -Output | 0.00012904 | 0.0002071 | 0.00043132 | 0.0 | 0.05 -Modify | 3.905e-05 | 4.8089e-05 | 5.5714e-05 | 0.0 | 0.01 -Other | | 0.0007341 | | | 0.17 - -Nlocal: 32 ave 32 max 32 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 431 ave 431 max 431 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1856 ave 1856 max 1856 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt b/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt index 635b2c9750..fb0324cabe 100644 --- a/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt +++ b/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt @@ -38,6 +38,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 # dump 1 all xyz 100 test_vis.xyz +# dump_modify 1 types labels fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & diff --git a/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized b/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized index 7e0350cdb0..4c23143474 100644 --- a/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized +++ b/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized @@ -35,6 +35,7 @@ molecule mol6 rxn2_stp2_post.molecule_template thermo 50 # dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels fix rxns all bond/react stabilization yes statted_grp .03 & react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map & diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized index 853bc45f1e..60d33aa351 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized @@ -39,6 +39,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 # dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability index f3c32f3cbd..770f4fc3b1 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability @@ -43,6 +43,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 # dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 & diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized index e5cbaaaf86..4ade3f8b99 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized @@ -40,6 +40,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 # dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels fix myrxns all bond/react stabilization no & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & diff --git a/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized b/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized index 230998fcd3..34346d9ef7 100644 --- a/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized +++ b/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized @@ -41,6 +41,7 @@ molecule mol6 chain_chain_reacted.molecule_template thermo 100 # dump 1 all xyz 5 test_vis.xyz +# dump_modify 1 types labels fix rxn1 all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0 3.0 mol1 mol2 2styrene_map stabilize_steps 100 & diff --git a/examples/PACKAGES/uf3/Nb.uf3 b/examples/PACKAGES/uf3/Nb.uf3 new file mode 120000 index 0000000000..cb0fdd480d --- /dev/null +++ b/examples/PACKAGES/uf3/Nb.uf3 @@ -0,0 +1 @@ +../../../potentials/Nb.uf3 \ No newline at end of file diff --git a/examples/PACKAGES/uf3/in.uf3.Nb b/examples/PACKAGES/uf3/in.uf3.Nb new file mode 100644 index 0000000000..19b37ccc0b --- /dev/null +++ b/examples/PACKAGES/uf3/in.uf3.Nb @@ -0,0 +1,46 @@ +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.3005 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 92.906 + +# # ============= set pair style + +pair_style uf3 3 +pair_coeff * * Nb.uf3 Nb + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} diff --git a/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.1 b/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.1 new file mode 100644 index 0000000000..0c9c0bffa2 --- /dev/null +++ b/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.1 @@ -0,0 +1,118 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-199-g49f20229ad-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.3005 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.3005 +Lattice spacing in x,y,z = 3.3005 3.3005 3.3005 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.202 13.202 13.202) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.202 13.202 13.202) + create_atoms CPU = 0.000 seconds + +mass 1 92.906 + +# # ============= set pair style + +pair_style uf3 3 +pair_coeff * * Nb.uf3 Nb +Reading potential file Nb.uf3 with DATE: 2024-04-02 + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9 + ghost atom cutoff = 9 + binsize = 4.5, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.4256832 0 -4.3872081 90756.437 + 10 294.36659 -4.4249607 0 -4.3872081 91006.427 + 20 277.9021 -4.422849 0 -4.387208 91716.126 + 30 251.88303 -4.4195119 0 -4.3872078 92789.12 + 40 218.42803 -4.4152211 0 -4.3872076 94118.45 + 50 180.40641 -4.4103445 0 -4.3872073 95579.009 + 60 141.2326 -4.4053202 0 -4.3872071 97031.816 + 70 104.54429 -4.4006146 0 -4.3872068 98332.882 + 80 73.787889 -4.3966699 0 -4.3872066 99351.332 + 90 51.759956 -4.3938446 0 -4.3872064 99992.934 + 100 40.209821 -4.3923633 0 -4.3872064 100211.98 +Loop time of 0.385575 on 1 procs for 100 steps with 128 atoms + +Performance: 11.204 ns/day, 2.142 hours/ns, 259.353 timesteps/s, 33.197 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.38403 | 0.38403 | 0.38403 | 0.0 | 99.60 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00090609 | 0.00090609 | 0.00090609 | 0.0 | 0.23 +Output | 0.00017626 | 0.00017626 | 0.00017626 | 0.0 | 0.05 +Modify | 0.00018204 | 0.00018204 | 0.00018204 | 0.0 | 0.05 +Other | | 0.0002795 | | | 0.07 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1601 ave 1601 max 1601 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 21504 ave 21504 max 21504 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 21504 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.4 b/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.4 new file mode 100644 index 0000000000..cd46d8da14 --- /dev/null +++ b/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.4 @@ -0,0 +1,118 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-199-g49f20229ad-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.3005 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.3005 +Lattice spacing in x,y,z = 3.3005 3.3005 3.3005 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.202 13.202 13.202) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.202 13.202 13.202) + create_atoms CPU = 0.001 seconds + +mass 1 92.906 + +# # ============= set pair style + +pair_style uf3 3 +pair_coeff * * Nb.uf3 Nb +Reading potential file Nb.uf3 with DATE: 2024-04-02 + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9 + ghost atom cutoff = 9 + binsize = 4.5, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.351 | 3.351 | 3.351 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.4256832 0 -4.3872081 90756.437 + 10 294.36659 -4.4249607 0 -4.3872081 91006.427 + 20 277.9021 -4.422849 0 -4.387208 91716.126 + 30 251.88303 -4.4195119 0 -4.3872078 92789.12 + 40 218.42803 -4.4152211 0 -4.3872076 94118.45 + 50 180.40641 -4.4103445 0 -4.3872073 95579.009 + 60 141.2326 -4.4053202 0 -4.3872071 97031.816 + 70 104.54429 -4.4006146 0 -4.3872068 98332.882 + 80 73.787889 -4.3966699 0 -4.3872066 99351.332 + 90 51.759956 -4.3938446 0 -4.3872064 99992.934 + 100 40.209821 -4.3923633 0 -4.3872064 100211.98 +Loop time of 0.11881 on 4 procs for 100 steps with 128 atoms + +Performance: 36.361 ns/day, 0.660 hours/ns, 841.679 timesteps/s, 107.735 katom-step/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10673 | 0.10875 | 0.11236 | 0.7 | 91.53 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0057324 | 0.0093477 | 0.011375 | 2.4 | 7.87 +Output | 0.00016629 | 0.00018236 | 0.00022483 | 0.0 | 0.15 +Modify | 9.4948e-05 | 0.00010621 | 0.00012066 | 0.0 | 0.09 +Other | | 0.0004263 | | | 0.36 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1049 ave 1049 max 1049 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 5376 ave 5376 max 5376 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 21504 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/rheo/balloon/in.rheo.balloon b/examples/rheo/balloon/in.rheo.balloon new file mode 100644 index 0000000000..24e400f40f --- /dev/null +++ b/examples/rheo/balloon/in.rheo.balloon @@ -0,0 +1,75 @@ +# ------ 2D water balloon ------ # + +dimension 2 +units lj +atom_style hybrid rheo bond +boundary m m p +comm_modify vel yes +newton off + +region box block -40 40 0 80 -0.01 0.01 units box +create_box 1 box bond/types 1 extra/bond/per/atom 15 extra/special/per/atom 50 + +region fluid sphere -10 40 0 30 units box side in +lattice hex 1.0 +create_atoms 1 region fluid + +region shell sphere -10 40 0 27 units box side out +group shell region shell + +set group shell rheo/status 1 +set group all vx 0.005 vy -0.04 + +# ------ Model parameters ------# + +variable cut equal 3.0 +variable n equal 1.0 +variable rho0 equal 1.0 +variable cs equal 1.0 +variable mp equal ${rho0}/${n} +variable zeta equal 0.05 +variable kappa equal 0.01*${rho0}/${mp} +variable dt_max equal 0.1*${cut}/${cs}/3 +variable eta equal 0.05 +variable Cv equal 1.0 +variable L equal 1.0 +variable Tf equal 1.0 + +mass * ${mp} +timestep 0.1 + +pair_style hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid +pair_coeff * * rheo +pair_coeff * * rheo/solid 1.0 1.0 1.0 + +special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 +create_bonds many shell shell 1 0 1.5 +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +bond_style bpm/spring +bond_coeff 1 1.0 1.0 1.0 + +# A lower critical strain allows the balloon to pop +#bond_coeff 1 1.0 0.05 1.0 + +# ------ Drop balloon ------# + +fix 1 all rheo ${cut} quintic 0 & + shift & + surface/detection coordination 22 8 +fix 2 all rheo/viscosity * constant ${eta} +fix 3 all rheo/pressure * linear +fix 4 all wall/harmonic ylo EDGE 2.0 1.0 1.0 +fix 5 all enforce2d + +compute rho all rheo/property/atom rho +compute phase all rheo/property/atom phase +compute nbond all nbond/atom + +# ------ Output & Run ------ # + +thermo 200 +thermo_style custom step time ke press atoms + +#dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_nbond c_rho +run 30000 diff --git a/examples/rheo/balloon/log.17Apr2024.balloon.g++.4 b/examples/rheo/balloon/log.17Apr2024.balloon.g++.4 new file mode 100644 index 0000000000..28fcc4b590 --- /dev/null +++ b/examples/rheo/balloon/log.17Apr2024.balloon.g++.4 @@ -0,0 +1,382 @@ +LAMMPS (17 Apr 2024 - Development - patch_5May2020-18508-g3c0eaf6870-modified) +# ------ 2D water balloon ------ # + +dimension 2 +units lj +atom_style hybrid rheo bond +boundary m m p +comm_modify vel yes +newton off + +region box block -40 40 0 80 -0.01 0.01 units box +create_box 1 box bond/types 1 extra/bond/per/atom 15 extra/special/per/atom 50 +Created orthogonal box = (-40 0 -0.01) to (40 80 0.01) + 2 by 2 by 1 MPI processor grid + +region fluid sphere -10 40 0 30 units box side in +lattice hex 1.0 +Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699 +create_atoms 1 region fluid +Created 2830 atoms + using lattice units in orthogonal box = (-40 0 -0.01) to (40 80 0.01) + create_atoms CPU = 0.001 seconds + +region shell sphere -10 40 0 27 units box side out +group shell region shell +544 atoms in group shell + +set group shell rheo/status 1 +Setting atom values ... + 544 settings made for rheo/status +set group all vx 0.005 vy -0.04 +Setting atom values ... + 2830 settings made for vx + 2830 settings made for vy + +# ------ Model parameters ------# + +variable cut equal 3.0 +variable n equal 1.0 +variable rho0 equal 1.0 +variable cs equal 1.0 +variable mp equal ${rho0}/${n} +variable mp equal 1/${n} +variable mp equal 1/1 +variable zeta equal 0.05 +variable kappa equal 0.01*${rho0}/${mp} +variable kappa equal 0.01*1/${mp} +variable kappa equal 0.01*1/1 +variable dt_max equal 0.1*${cut}/${cs}/3 +variable dt_max equal 0.1*3/${cs}/3 +variable dt_max equal 0.1*3/1/3 +variable eta equal 0.05 +variable Cv equal 1.0 +variable L equal 1.0 +variable Tf equal 1.0 + +mass * ${mp} +mass * 1 +timestep 0.1 + +pair_style hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid +pair_style hybrid/overlay rheo 3 artificial/visc ${zeta} rheo/solid +pair_style hybrid/overlay rheo 3 artificial/visc 0.05 rheo/solid +pair_coeff * * rheo +pair_coeff * * rheo/solid 1.0 1.0 1.0 + +special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 0 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.000 seconds +create_bonds many shell shell 1 0 1.5 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 49 49 1 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) command create_bonds, occasional + attributes: full, newton off + pair build: full/bin + stencil: full/bin/2d + bin: standard + (2) pair rheo, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: full/bin/2d + bin: standard + (3) pair rheo/solid, perpetual, trim from (2) + attributes: half, newton off, cut 1.3 + pair build: trim + stencil: none + bin: none +Added 1263 bonds, new total = 1263 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 6 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.000 seconds +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +bond_style bpm/spring +bond_coeff 1 1.0 1.0 1.0 + +# A lower critical strain allows the balloon to pop +#bond_coeff 1 1.0 0.05 1.0 + +# ------ Drop balloon ------# + +fix 1 all rheo ${cut} quintic 0 shift surface/detection coordination 22 8 +fix 1 all rheo 3 quintic 0 shift surface/detection coordination 22 8 +fix 2 all rheo/viscosity * constant ${eta} +fix 2 all rheo/viscosity * constant 0.05 +fix 3 all rheo/pressure * linear +fix 4 all wall/harmonic ylo EDGE 2.0 1.0 1.0 +fix 5 all enforce2d + +compute rho all rheo/property/atom rho +compute phase all rheo/property/atom phase +compute nbond all nbond/atom + +# ------ Output & Run ------ # + +thermo 200 +thermo_style custom step time ke press atoms + +dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_nbond c_rho +run 30000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- BPM bond style: doi:10.1039/D3SM01373A + +@Article{Clemmer2024, + author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.}, + title = {A soft departure from jamming: the compaction of deformable + granular matter under high pressures}, + journal = {Soft Matter}, + year = 2024, + volume = 20, + number = 8, + pages = {1702--1718} +} + +- @article{PalermoInPrep, + journal = {in prep}, + title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows}, + year = {2024}, + author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 49 49 1 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair rheo, perpetual, half/full from (3) + attributes: half, newton off + pair build: halffull/newtoff + stencil: none + bin: none + (2) pair rheo/solid, perpetual, trim from (1) + attributes: half, newton off, cut 1.3 + pair build: trim + stencil: none + bin: none + (3) compute RHEO/KERNEL, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/2d + bin: standard + (4) compute RHEO/GRAD, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) compute RHEO/VSHIFT, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) compute RHEO/SURFACE, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.63 | 17.64 | 17.65 Mbytes + Step Time KinEng Press Atoms + 0 0 0.0008125 0.00035927734 2830 + 200 20 0.0008125 0.00035927734 2830 + 400 40 0.0008125 0.00035927734 2830 + 600 60 0.0008125 0.00035927734 2830 + 800 80 0.0008125 0.00035927734 2830 + 1000 100 0.0008125 0.00035927734 2830 + 1200 120 0.0008125 0.00035927734 2830 + 1400 140 0.0008125 0.00035927734 2830 + 1600 160 0.0008125 0.00035927734 2830 + 1800 180 0.0008125 0.00035927734 2830 + 2000 200 0.0008125 0.00035927734 2830 + 2200 220 0.0008125 0.00035927734 2830 + 2400 240 0.00079033569 0.00043037861 2830 + 2600 260 0.0007549229 0.00045188383 2830 + 2800 280 0.00072808836 0.00031695003 2830 + 3000 300 0.0007017958 1.6121754e-05 2830 + 3200 320 0.00067479047 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-0.00043684036 2830 + 16600 1660 0.0002607038 -0.00042774771 2830 + 16800 1680 0.00025951097 -0.00041603026 2830 + 17000 1700 0.00025869088 -0.00040302996 2830 + 17200 1720 0.00025825588 -0.00038415247 2830 + 17400 1740 0.00025818373 -0.00035742127 2830 + 17600 1760 0.00025843381 -0.00032854722 2830 + 17800 1780 0.00025897836 -0.00029821183 2830 + 18000 1800 0.00025981472 -0.00026108907 2830 + 18200 1820 0.00026095775 -0.00021731058 2830 + 18400 1840 0.00026239688 -0.00017030825 2830 + 18600 1860 0.00026404432 -0.00011868778 2830 + 18800 1880 0.00026574247 -5.9556286e-05 2830 + 19000 1900 0.00026729563 2.3014881e-06 2830 + 19200 1920 0.00026852418 6.2100169e-05 2830 + 19400 1940 0.00026929086 0.00012090325 2830 + 19600 1960 0.0002695407 0.00017904223 2830 + 19800 1980 0.00026929677 0.00023112254 2830 + 20000 2000 0.00026863577 0.0002756697 2830 + 20200 2020 0.00026765699 0.0003158399 2830 + 20400 2040 0.00026646841 0.00035200747 2830 + 20600 2060 0.00026516938 0.00038018442 2830 + 20800 2080 0.00026383495 0.00040179111 2830 + 21000 2100 0.00026252489 0.00042030921 2830 + 21200 2120 0.00026128616 0.00043466976 2830 + 21400 2140 0.00026014896 0.00044221445 2830 + 21600 2160 0.00025912325 0.00044531883 2830 + 21800 2180 0.00025821515 0.00044661709 2830 + 22000 2200 0.00025742576 0.00044409089 2830 + 22200 2220 0.00025674938 0.00043634999 2830 + 22400 2240 0.00025617111 0.00042630344 2830 + 22600 2260 0.0002556791 0.00041561603 2830 + 22800 2280 0.00025525963 0.00040166735 2830 + 23000 2300 0.00025489538 0.00038430419 2830 + 23200 2320 0.00025456861 0.0003669402 2830 + 23400 2340 0.00025426747 0.00034972373 2830 + 23600 2360 0.00025398353 0.0003302242 2830 + 23800 2380 0.00025370842 0.00030993088 2830 + 24000 2400 0.00025344084 0.00029143258 2830 + 24200 2420 0.00025318683 0.00027421708 2830 + 24400 2440 0.0002529591 0.00025603123 2830 + 24600 2460 0.0002527713 0.00023950245 2830 + 24800 2480 0.00025264228 0.00022644812 2830 + 25000 2500 0.00025259021 0.00021540748 2830 + 25200 2520 0.00025262892 0.00020544201 2830 + 25400 2540 0.00025276229 0.00019845807 2830 + 25600 2560 0.0002529876 0.00019449958 2830 + 25800 2580 0.00025329374 0.00019082606 2830 + 26000 2600 0.00025366066 0.00018700064 2830 + 26200 2620 0.00025406164 0.00018426061 2830 + 26400 2640 0.00025446737 0.00018098339 2830 + 26600 2660 0.00025484714 0.00017471869 2830 + 26800 2680 0.00025516604 0.00016565557 2830 + 27000 2700 0.00025538911 0.00015493626 2830 + 27200 2720 0.00025548177 0.00014075592 2830 + 27400 2740 0.00025541168 0.00012205573 2830 + 27600 2760 0.00025514889 0.00010039772 2830 + 27800 2780 0.00025467547 7.7069215e-05 2830 + 28000 2800 0.0002539915 5.1158042e-05 2830 + 28200 2820 0.00025312083 2.3468384e-05 2830 + 28400 2840 0.00025211323 -3.2184465e-06 2830 + 28600 2860 0.00025104366 -2.7726301e-05 2830 + 28800 2880 0.00025000263 -5.0202987e-05 2830 + 29000 2900 0.00024907814 -6.9244776e-05 2830 + 29200 2920 0.00024833815 -8.2874516e-05 2830 + 29400 2940 0.0002478155 -9.1854992e-05 2830 + 29600 2960 0.00024750313 -9.766055e-05 2830 + 29800 2980 0.00024735538 -9.9681291e-05 2830 + 30000 3000 0.00024730191 -9.818759e-05 2830 +Loop time of 177.982 on 4 procs for 30000 steps with 2830 atoms + +Performance: 1456330.235 tau/day, 168.557 timesteps/s, 477.016 katom-step/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 | 22.913 | 27.061 | 34.594 | 87.2 | 15.20 +Bond | 0.22386 | 0.26159 | 0.30792 | 6.0 | 0.15 +Neigh | 0.84412 | 0.84509 | 0.8462 | 0.1 | 0.47 +Comm | 0.50015 | 0.55579 | 0.60346 | 5.2 | 0.31 +Output | 0.65854 | 0.69412 | 0.72473 | 2.8 | 0.39 +Modify | 133.13 | 136 | 137.38 | 14.5 | 76.41 +Other | | 12.57 | | | 7.06 + +Nlocal: 707.5 ave 1576 max 53 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 164.75 ave 239 max 94 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 12307.8 ave 27380 max 983 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +FullNghs: 23517 ave 53040 max 1502 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 94068 +Ave neighs/atom = 33.239576 +Ave special neighs/atom = 0.89257951 +Neighbor list builds = 783 +Dangerous builds = 0 +Total wall time: 0:02:58 diff --git a/examples/rheo/dam-break/in.rheo.dam.break b/examples/rheo/dam-break/in.rheo.dam.break new file mode 100644 index 0000000000..870b3529b6 --- /dev/null +++ b/examples/rheo/dam-break/in.rheo.dam.break @@ -0,0 +1,76 @@ +# ------ 2D dam break ------ # + +dimension 2 +units lj +atom_style rheo +boundary f s p +comm_modify vel yes +newton off + +# ------ Create simulation box ------ # + +variable n equal 1.0 +variable cut equal 2.2 +variable dx equal 3.0 + +region box block -1 150 -1 80 -0.1 0.1 units box +create_box 2 box +lattice hex ${n} + +region fluid block $(xlo+v_dx+1.0) $(xlo+40.0) $(ylo+v_dx+1.0) $(yhi-20.0) EDGE EDGE units box +region walls1 block $(xlo+v_dx) $(xhi-v_dx) $(ylo+v_dx) $(yhi-v_dx) EDGE EDGE side out units box +region walls2 block EDGE EDGE EDGE $(yhi-v_dx) EDGE EDGE side in units box +region walls intersect 2 walls1 walls2 + +create_atoms 1 region fluid +create_atoms 2 region walls + +group fluid type 1 +group rig type 2 + +# ------ Model parameters ------ # + +variable rho0 equal 1.0 +variable mp equal ${rho0}/${n} +variable cs equal 1.0 +variable zeta equal 0.1 +variable dt_max equal 0.1*${cut}/${cs}/3 +variable eta equal 0.1 +variable Dr equal 0.1 + +mass 1 ${mp} +mass 2 $(2*v_mp) +set group all rheo/rho ${rho0} + +set group all rheo/status 0 +set group rig rheo/status 1 + +timestep ${dt_max} + +pair_style rheo ${cut} artificial/visc ${zeta} #rho/damp ${Dr} +pair_coeff * * + +# ------ Fixes & computes ------ # + +fix 1 all rheo ${cut} quintic 10 & + surface/detection coordination 22 8 & + rho/sum +fix 2 all rheo/viscosity * constant ${eta} +fix 3 all rheo/pressure * linear +fix 4 all gravity 1e-3 vector 0 -1 0 +fix 5 rig setforce 0.0 0.0 0.0 +fix 6 all enforce2d + +compute rho all rheo/property/atom rho +compute p all rheo/property/atom pressure +compute surf all rheo/property/atom surface +compute sn all rheo/property/atom surface/n/x surface/n/y + +# ------ Output & Run ------ # + +thermo 20 +thermo_style custom step time ke press + +#dump 1 all custom 200 atomDump id type x y vx vy fx fy c_rho c_surf c_p c_sn[*] + +run 30000 diff --git a/examples/rheo/dam-break/log.17Apr2024.dam.g++.4 b/examples/rheo/dam-break/log.17Apr2024.dam.g++.4 new file mode 100644 index 0000000000..6388d9e478 --- /dev/null +++ b/examples/rheo/dam-break/log.17Apr2024.dam.g++.4 @@ -0,0 +1,1694 @@ +LAMMPS (17 Apr 2024 - Development - patch_5May2020-18508-g3c0eaf6870-modified) +# ------ 2D dam break ------ # + +dimension 2 +units lj +atom_style rheo +boundary f s p +comm_modify vel yes +newton off + +# ------ Create simulation box ------ # + +variable n equal 1.0 +variable cut equal 2.2 +variable dx equal 3.0 + +region box block -1 150 -1 80 -0.1 0.1 units box +create_box 2 box +Created orthogonal box = (-1 -1 -0.1) to (150 80 0.1) + 2 by 2 by 1 MPI processor grid +lattice hex ${n} +lattice hex 1 +Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699 + +region fluid block $(xlo+v_dx+1.0) $(xlo+40.0) $(ylo+v_dx+1.0) $(yhi-20.0) EDGE EDGE units box +region fluid block 3 $(xlo+40.0) $(ylo+v_dx+1.0) $(yhi-20.0) EDGE EDGE units box +region fluid block 3 39 $(ylo+v_dx+1.0) $(yhi-20.0) EDGE EDGE units box +region fluid block 3 39 2.991900000000000226 $(yhi-20.0) EDGE EDGE units box +region fluid block 3 39 2.991900000000000226 60.008099999999998886 EDGE EDGE units box +region walls1 block $(xlo+v_dx) $(xhi-v_dx) $(ylo+v_dx) $(yhi-v_dx) EDGE EDGE side out units box +region walls1 block 2 $(xhi-v_dx) $(ylo+v_dx) $(yhi-v_dx) EDGE EDGE side out units box +region walls1 block 2 147 $(ylo+v_dx) $(yhi-v_dx) EDGE EDGE side out units box +region walls1 block 2 147 1.9919000000000000039 $(yhi-v_dx) EDGE EDGE side out units box +region walls1 block 2 147 1.9919000000000000039 77.008099999999998886 EDGE EDGE side out units box +region walls2 block EDGE EDGE EDGE $(yhi-v_dx) EDGE EDGE side in units box +region walls2 block EDGE EDGE EDGE 77.008099999999998886 EDGE EDGE side in units box +region walls intersect 2 walls1 walls2 + +create_atoms 1 region fluid +Created 2044 atoms + using lattice units in orthogonal box = (-1 -1.0081 -0.1) to (150 80.0081 0.1) + create_atoms CPU = 0.001 seconds +create_atoms 2 region walls +Created 1002 atoms + using lattice units in orthogonal box = (-1 -1.0081 -0.1) to (150 80.0081 0.1) + create_atoms CPU = 0.000 seconds + +group fluid type 1 +2044 atoms in group fluid +group rig type 2 +1002 atoms in group rig + +# ------ Model parameters ------ # + +variable rho0 equal 1.0 +variable mp equal ${rho0}/${n} +variable mp equal 1/${n} +variable mp equal 1/1 +variable cs equal 1.0 +variable zeta equal 0.1 +variable dt_max equal 0.1*${cut}/${cs}/3 +variable dt_max equal 0.1*2.2/${cs}/3 +variable dt_max equal 0.1*2.2/1/3 +variable eta equal 0.1 +variable Dr equal 0.1 + +mass 1 ${mp} +mass 1 1 +mass 2 $(2*v_mp) +mass 2 2 +set group all rheo/rho ${rho0} +set group all rheo/rho 1 +Setting atom values ... + 3046 settings made for rheo/rho + +set group all rheo/status 0 +Setting atom values ... + 3046 settings made for rheo/status +set group rig rheo/status 1 +Setting atom values ... + 1002 settings made for rheo/status + +timestep ${dt_max} +timestep 0.0733333333333333 + +pair_style rheo ${cut} artificial/visc ${zeta} #rho/damp ${Dr} +pair_style rheo 2.2 artificial/visc ${zeta} +pair_style rheo 2.2 artificial/visc 0.1 +pair_coeff * * + +# ------ Fixes & computes ------ # + +fix 1 all rheo ${cut} quintic 10 surface/detection coordination 22 8 rho/sum +fix 1 all rheo 2.2 quintic 10 surface/detection coordination 22 8 rho/sum +fix 2 all rheo/viscosity * constant ${eta} +fix 2 all rheo/viscosity * constant 0.1 +fix 3 all rheo/pressure * linear +fix 4 all gravity 1e-3 vector 0 -1 0 +fix 5 rig setforce 0.0 0.0 0.0 +fix 6 all enforce2d + +compute rho all rheo/property/atom rho +compute p all rheo/property/atom pressure +compute surf all rheo/property/atom surface +compute sn all rheo/property/atom surface/n/x surface/n/y + +# ------ Output & Run ------ # + +thermo 20 +thermo_style custom step time ke press + +dump 1 all custom 200 atomDump id type x y vx vy fx fy c_rho c_surf c_p c_sn[*] + +run 30000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- @article{PalermoInPrep, + journal = {in prep}, + title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows}, + year = {2024}, + author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.5 + ghost atom cutoff = 2.5 + binsize = 1.25, bins = 121 65 1 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair rheo, perpetual, half/full from (2) + attributes: half, newton off + pair build: halffull/newtoff + stencil: none + bin: none + (2) compute RHEO/KERNEL, perpetual + attributes: full, newton off + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard + (3) compute RHEO/GRAD, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) compute RHEO/RHO/SUM, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) compute RHEO/SURFACE, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 5.707 | 5.721 | 5.736 Mbytes + Step Time KinEng Press + 0 0 0 -8.9662357e-06 + 20 1.4666667 0.00034058796 8.9684994e-05 + 40 2.9333333 6.9365611e-05 2.3675864e-05 + 60 4.4 6.1074185e-05 1.6680783e-05 + 80 5.8666667 5.0534793e-05 1.2623473e-05 + 100 7.3333333 4.1073516e-05 1.1708742e-05 + 120 8.8 4.9303871e-05 1.3714304e-05 + 140 10.266667 5.1669035e-05 1.3579535e-05 + 160 11.733333 6.0107096e-05 1.606084e-05 + 180 13.2 6.9154593e-05 1.8429091e-05 + 200 14.666667 8.0009963e-05 2.0757671e-05 + 220 16.133333 9.1883493e-05 2.3542955e-05 + 240 17.6 0.00010524584 2.6786532e-05 + 260 19.066667 0.00011982479 3.0390295e-05 + 280 20.533333 0.00013474016 3.4766566e-05 + 300 22 0.00015081777 4.0596983e-05 + 320 23.466667 0.00016922091 4.7811202e-05 + 340 24.933333 0.00018746472 5.436563e-05 + 360 26.4 0.00020594739 5.8634772e-05 + 380 27.866667 0.00022673738 6.0759081e-05 + 400 29.333333 0.00024754656 6.1922882e-05 + 420 30.8 0.00026882061 6.4956859e-05 + 440 32.266667 0.00029203 7.2311959e-05 + 460 33.733333 0.00031627032 8.1297842e-05 + 480 35.2 0.00034113307 8.9913587e-05 + 500 36.666667 0.00036599396 9.7909338e-05 + 520 38.133333 0.00039120212 0.0001055925 + 540 39.6 0.00041728537 0.00011265914 + 560 41.066667 0.00044402713 0.00011842088 + 580 42.533333 0.00047160578 0.00012321574 + 600 44 0.00050005372 0.00012842455 + 620 45.466667 0.00052908365 0.00013533445 + 640 46.933333 0.00055833314 0.00014412684 + 660 48.4 0.00058760766 0.00015385416 + 680 49.866667 0.00061704537 0.00016323184 + 700 51.333333 0.00064676026 0.0001720558 + 720 52.8 0.00067674239 0.00018065137 + 740 54.266667 0.00070699735 0.00018906348 + 760 55.733333 0.00073745009 0.00019856234 + 780 57.2 0.00076805806 0.00020874484 + 800 58.666667 0.00079892632 0.00021905295 + 820 60.133333 0.00083019385 0.00022890532 + 840 61.6 0.00086204047 0.00023806257 + 860 63.066667 0.00089463638 0.00024675987 + 880 64.533333 0.0009280011 0.00025519683 + 900 66 0.00096201218 0.00026350368 + 920 67.466667 0.00099657113 0.00027166253 + 940 68.933333 0.0010317502 0.00027992975 + 960 70.4 0.0010676863 0.00028790134 + 980 71.866667 0.0011043796 0.00029680468 + 1000 73.333333 0.0011417187 0.00030600061 + 1020 74.8 0.001179618 0.00031551941 + 1040 76.266667 0.0012180222 0.00032540799 + 1060 77.733333 0.0012568886 0.00033557079 + 1080 79.2 0.0012962727 0.00034616068 + 1100 80.666667 0.0013363417 0.00035717164 + 1120 82.133333 0.0013772784 0.00036920892 + 1140 83.6 0.0014192183 0.00038068516 + 1160 85.066667 0.0014621933 0.00039223594 + 1180 86.533333 0.0015061045 0.00040532576 + 1200 88 0.001550789 0.00041895976 + 1220 89.466667 0.0015961278 0.00043309673 + 1240 90.933333 0.0016420919 0.0004476234 + 1260 92.4 0.001688693 0.00046248791 + 1280 93.866667 0.0017358804 0.00047764479 + 1300 95.333333 0.0017834857 0.0004929783 + 1320 96.8 0.0018313096 0.00050814477 + 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1902.2667 0.0002824008 7.8437438e-05 + 25960 1903.7333 0.00027937535 7.7544386e-05 + 25980 1905.2 0.00027642007 7.6706594e-05 + 26000 1906.6667 0.00027353814 7.579826e-05 + 26020 1908.1333 0.00027073244 7.5008665e-05 + 26040 1909.6 0.00026800557 7.4544912e-05 + 26060 1911.0667 0.00026535971 7.3786981e-05 + 26080 1912.5333 0.00026279611 7.2166049e-05 + 26100 1914 0.00026031456 7.1403392e-05 + 26120 1915.4667 0.00025791305 7.0702466e-05 + 26140 1916.9333 0.00025558794 7.0006351e-05 + 26160 1918.4 0.00025333488 6.9317329e-05 + 26180 1919.8667 0.00025115003 6.8688062e-05 + 26200 1921.3333 0.00024903038 6.8122851e-05 + 26220 1922.8 0.00024697358 6.7568833e-05 + 26240 1924.2667 0.00024497771 6.6968209e-05 + 26260 1925.7333 0.00024304157 6.6501986e-05 + 26280 1927.2 0.0002411651 6.6088755e-05 + 26300 1928.6667 0.00023934939 6.5705322e-05 + 26320 1930.1333 0.00023759592 6.5362857e-05 + 26340 1931.6 0.00023590514 6.5049803e-05 + 26360 1933.0667 0.00023427484 6.473807e-05 + 26380 1934.5333 0.00023269956 6.4466061e-05 + 26400 1936 0.00023117121 6.4080253e-05 + 26420 1937.4667 0.0002296809 6.3752394e-05 + 26440 1938.9333 0.00022822123 6.3357126e-05 + 26460 1940.4 0.00022678837 6.3049852e-05 + 26480 1941.8667 0.00022538306 6.2753673e-05 + 26500 1943.3333 0.00022400995 6.2294535e-05 + 26520 1944.8 0.00022267608 6.2038117e-05 + 26540 1946.2667 0.00022138844 6.1782883e-05 + 26560 1947.7333 0.00022015168 6.1574119e-05 + 26580 1949.2 0.00021896802 6.1384003e-05 + 26600 1950.6667 0.00021783788 6.1156768e-05 + 26620 1952.1333 0.00021676111 6.0986244e-05 + 26640 1953.6 0.0002157381 6.0849325e-05 + 26660 1955.0667 0.00021477001 6.0683878e-05 + 26680 1956.5333 0.00021385807 6.0516059e-05 + 26700 1958 0.00021300223 6.0329517e-05 + 26720 1959.4667 0.00021220038 6.0110922e-05 + 26740 1960.9333 0.0002114485 5.9940604e-05 + 26760 1962.4 0.00021074077 5.977174e-05 + 26780 1963.8667 0.00021007047 5.9606511e-05 + 26800 1965.3333 0.00020943091 5.9060466e-05 + 26820 1966.8 0.00020881619 5.8839697e-05 + 26840 1968.2667 0.00020822134 5.8633638e-05 + 26860 1969.7333 0.00020764269 5.8541664e-05 + 26880 1971.2 0.0002070779 5.83276e-05 + 26900 1972.6667 0.00020652606 5.8076903e-05 + 26920 1974.1333 0.00020598762 5.7951516e-05 + 26940 1975.6 0.00020546407 5.7793633e-05 + 26960 1977.0667 0.00020495767 5.7642438e-05 + 26980 1978.5333 0.00020447095 5.7497463e-05 + 27000 1980 0.00020400643 5.7358967e-05 + 27020 1981.4667 0.00020356638 5.7197798e-05 + 27040 1982.9333 0.00020315297 5.7081118e-05 + 27060 1984.4 0.00020276878 5.6970958e-05 + 27080 1985.8667 0.0002024165 5.6875439e-05 + 27100 1987.3333 0.00020209914 5.6749323e-05 + 27120 1988.8 0.00020182082 5.6684087e-05 + 27140 1990.2667 0.0002015866 5.6665814e-05 + 27160 1991.7333 0.00020140121 5.6663183e-05 + 27180 1993.2 0.0002012666 5.6636454e-05 + 27200 1994.6667 0.00020117997 5.6723443e-05 + 27220 1996.1333 0.00020113417 5.6708615e-05 + 27240 1997.6 0.00020111982 5.6574526e-05 + 27260 1999.0667 0.00020112751 5.6159e-05 + 27280 2000.5333 0.00020114945 5.612955e-05 + 27300 2002 0.00020118054 5.607577e-05 + 27320 2003.4667 0.00020121792 5.6026534e-05 + 27340 2004.9333 0.00020125939 5.5904818e-05 + 27360 2006.4 0.0002013021 5.5872498e-05 + 27380 2007.8667 0.00020134272 5.5850226e-05 + 27400 2009.3333 0.00020137844 5.5792845e-05 + 27420 2010.8 0.0002014071 5.5793502e-05 + 27440 2012.2667 0.00020142601 5.5834389e-05 + 27460 2013.7333 0.00020143246 5.5853674e-05 + 27480 2015.2 0.00020142475 5.5879946e-05 + 27500 2016.6667 0.00020140167 5.5911328e-05 + 27520 2018.1333 0.000201362 5.5946112e-05 + 27540 2019.6 0.00020130361 5.5982457e-05 + 27560 2021.0667 0.00020122365 5.6018854e-05 + 27580 2022.5333 0.00020111911 5.6199876e-05 + 27600 2024 0.00020098676 5.6207908e-05 + 27620 2025.4667 0.00020082461 5.6235125e-05 + 27640 2026.9333 0.00020063251 5.6261668e-05 + 27660 2028.4 0.00020041288 5.6264024e-05 + 27680 2029.8667 0.00020017135 5.6292857e-05 + 27700 2031.3333 0.00019991548 5.6350987e-05 + 27720 2032.8 0.00019965421 5.6386525e-05 + 27740 2034.2667 0.00019939714 5.6330983e-05 + 27760 2035.7333 0.00019915264 5.6315529e-05 + 27780 2037.2 0.00019892685 5.6357912e-05 + 27800 2038.6667 0.00019872342 5.6400674e-05 + 27820 2040.1333 0.00019854343 5.592942e-05 + 27840 2041.6 0.00019838552 5.5933967e-05 + 27860 2043.0667 0.00019824625 5.5937495e-05 + 27880 2044.5333 0.00019812108 5.5939048e-05 + 27900 2046 0.00019800547 5.5938225e-05 + 27920 2047.4667 0.00019789596 5.5934984e-05 + 27940 2048.9333 0.00019779049 5.5998316e-05 + 27960 2050.4 0.00019768847 5.5990459e-05 + 27980 2051.8667 0.00019759007 5.5934942e-05 + 28000 2053.3333 0.00019749517 5.5921371e-05 + 28020 2054.8 0.00019740272 5.5903442e-05 + 28040 2056.2667 0.00019731052 5.5860176e-05 + 28060 2057.7333 0.00019721613 5.58009e-05 + 28080 2059.2 0.00019711761 5.576013e-05 + 28100 2060.6667 0.00019701413 5.5709878e-05 + 28120 2062.1333 0.00019690592 5.5650013e-05 + 28140 2063.6 0.00019679371 5.549438e-05 + 28160 2065.0667 0.00019667803 5.5419813e-05 + 28180 2066.5333 0.00019655854 5.5339684e-05 + 28200 2068 0.0001964341 5.5255642e-05 + 28220 2069.4667 0.00019630305 5.516945e-05 + 28240 2070.9333 0.00019616373 5.5082892e-05 + 28260 2072.4 0.00019601462 5.4997644e-05 + 28280 2073.8667 0.00019585462 5.4915059e-05 + 28300 2075.3333 0.00019568308 5.4836332e-05 + 28320 2076.8 0.00019549977 5.4945429e-05 + 28340 2078.2667 0.00019530501 5.4861235e-05 + 28360 2079.7333 0.00019509987 5.46661e-05 + 28380 2081.2 0.00019488603 5.4604902e-05 + 28400 2082.6667 0.00019466562 5.4548672e-05 + 28420 2084.1333 0.00019444125 5.4495481e-05 + 28440 2085.6 0.00019421575 5.4450188e-05 + 28460 2087.0667 0.00019399217 5.441163e-05 + 28480 2088.5333 0.00019377343 5.4375395e-05 + 28500 2090 0.00019356194 5.4441594e-05 + 28520 2091.4667 0.00019335923 5.4431527e-05 + 28540 2092.9333 0.00019316575 5.4433248e-05 + 28560 2094.4 0.00019298088 5.4331854e-05 + 28580 2095.8667 0.00019280294 5.4731573e-05 + 28600 2097.3333 0.00019262915 5.4763809e-05 + 28620 2098.8 0.00019245592 5.4802719e-05 + 28640 2100.2667 0.00019227949 5.4072056e-05 + 28660 2101.7333 0.00019209613 5.4088674e-05 + 28680 2103.2 0.00019190237 5.4104871e-05 + 28700 2104.6667 0.00019169556 5.4118777e-05 + 28720 2106.1333 0.00019147409 5.4129434e-05 + 28740 2107.6 0.00019123755 5.4109248e-05 + 28760 2109.0667 0.00019098676 5.4095416e-05 + 28780 2110.5333 0.00019072352 5.40944e-05 + 28800 2112 0.0001904505 5.4089923e-05 + 28820 2113.4667 0.00019017109 5.4081987e-05 + 28840 2114.9333 0.00018988915 5.4070363e-05 + 28860 2116.4 0.00018960886 5.4054643e-05 + 28880 2117.8667 0.00018933429 5.4034314e-05 + 28900 2119.3333 0.00018906938 5.4008966e-05 + 28920 2120.8 0.00018881786 5.3978254e-05 + 28940 2122.2667 0.00018858319 5.3942187e-05 + 28960 2123.7333 0.00018836835 5.3901318e-05 + 28980 2125.2 0.00018817583 5.4169759e-05 + 29000 2126.6667 0.00018800763 5.4121319e-05 + 29020 2128.1333 0.00018786525 5.4070295e-05 + 29040 2129.6 0.00018774951 5.4018165e-05 + 29060 2131.0667 0.00018766058 5.3884893e-05 + 29080 2132.5333 0.00018759795 5.3876376e-05 + 29100 2134 0.00018756047 5.3823317e-05 + 29120 2135.4667 0.00018754627 5.3770657e-05 + 29140 2136.9333 0.00018755268 5.3718045e-05 + 29160 2138.4 0.00018757627 5.3665402e-05 + 29180 2139.8667 0.00018761287 5.3612408e-05 + 29200 2141.3333 0.00018765753 5.3558506e-05 + 29220 2142.8 0.0001877046 5.3503291e-05 + 29240 2144.2667 0.00018774817 5.3446796e-05 + 29260 2145.7333 0.00018778315 5.3389512e-05 + 29280 2147.2 0.00018780643 5.3332431e-05 + 29300 2148.6667 0.00018781742 5.3277223e-05 + 29320 2150.1333 0.00018781793 5.3226314e-05 + 29340 2151.6 0.00018781143 5.3176641e-05 + 29360 2153.0667 0.00018780238 5.3141246e-05 + 29380 2154.5333 0.00018779594 5.3117607e-05 + 29400 2156 0.00018779765 5.310825e-05 + 29420 2157.4667 0.0001878128 5.3115468e-05 + 29440 2158.9333 0.00018784561 5.3139946e-05 + 29460 2160.4 0.00018789868 5.288786e-05 + 29480 2161.8667 0.00018797309 5.294168e-05 + 29500 2163.3333 0.00018806883 5.3008359e-05 + 29520 2164.8 0.0001881852 5.3085712e-05 + 29540 2166.2667 0.000188321 5.317109e-05 + 29560 2167.7333 0.00018847475 5.3261964e-05 + 29580 2169.2 0.00018864479 5.3217461e-05 + 29600 2170.6667 0.00018882945 5.3313718e-05 + 29620 2172.1333 0.00018902706 5.3374367e-05 + 29640 2173.6 0.00018923607 5.347584e-05 + 29660 2175.0667 0.00018945509 5.3579085e-05 + 29680 2176.5333 0.000189683 5.3683544e-05 + 29700 2178 0.00018991893 5.3789562e-05 + 29720 2179.4667 0.00019016223 5.3898155e-05 + 29740 2180.9333 0.00019041244 5.4010173e-05 + 29760 2182.4 0.00019066923 5.4125994e-05 + 29780 2183.8667 0.00019093232 5.4245712e-05 + 29800 2185.3333 0.00019120142 5.436933e-05 + 29820 2186.8 0.00019147625 5.449677e-05 + 29840 2188.2667 0.00019175653 5.4627812e-05 + 29860 2189.7333 0.00019204205 5.476186e-05 + 29880 2191.2 0.00019233262 5.4897917e-05 + 29900 2192.6667 0.00019262806 5.5034988e-05 + 29920 2194.1333 0.00019292829 5.5172428e-05 + 29940 2195.6 0.00019323338 5.5309532e-05 + 29960 2197.0667 0.0001935435 5.5445368e-05 + 29980 2198.5333 0.00019385897 5.5579065e-05 + 30000 2200 0.00019418014 5.5710007e-05 +Loop time of 120.806 on 4 procs for 30000 steps with 3046 atoms + +Performance: 1573425.361 tau/day, 248.331 timesteps/s, 756.416 katom-step/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 | 0.89764 | 12.463 | 25.361 | 316.2 | 10.32 +Neigh | 0.083839 | 0.94363 | 1.8654 | 87.4 | 0.78 +Comm | 0.23436 | 0.25427 | 0.27244 | 2.9 | 0.21 +Output | 1.2745 | 2.0289 | 2.7205 | 46.3 | 1.68 +Modify | 88.101 | 92.266 | 95.765 | 34.6 | 76.38 +Other | | 12.85 | | | 10.64 + +Nlocal: 761.5 ave 1685 max 105 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 28.5 ave 51 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 6128.5 ave 14174 max 567 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +FullNghs: 12164 ave 28184 max 1117 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 48656 +Ave neighs/atom = 15.973736 +Neighbor list builds = 3012 +Dangerous builds = 0 + +Total wall time: 0:02:00 diff --git a/examples/rheo/ice-cubes/in.rheo.ice.cubes b/examples/rheo/ice-cubes/in.rheo.ice.cubes new file mode 100644 index 0000000000..91e02c780d --- /dev/null +++ b/examples/rheo/ice-cubes/in.rheo.ice.cubes @@ -0,0 +1,82 @@ +# ------ 2D Ice Cube Pour ------ # + +dimension 2 +units lj +atom_style hybrid rheo/thermal bond +boundary m m p +comm_modify vel yes +newton off +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +region box block -25 25 0 100 -0.01 0.01 units box +create_box 1 box bond/types 1 extra/bond/per/atom 15 extra/special/per/atom 50 + +region fluid block $(xlo+1) $(xhi-1) $(ylo+1) $(ylo+30) EDGE EDGE units box +lattice sq 1.0 +create_atoms 1 region fluid + +set group all sph/e 8.0 + +# ------ Model parameters ------# + +variable cut equal 3.0 +variable n equal 1.0 +variable rho0 equal 1.0 +variable cs equal 1.0 +variable mp equal ${rho0}/${n} +variable zeta equal 0.05 +variable kappa equal 0.01*${rho0}/${mp} +variable dt_max equal 0.1*${cut}/${cs}/3 +variable eta equal 0.05 +variable Cv equal 1.0 +variable L equal 1.0 +variable Tf equal 1.0 + +mass * ${mp} +timestep 0.1 + +pair_style hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid +pair_coeff * * rheo +pair_coeff * * rheo/solid 1.0 1.0 1.0 + +bond_style bpm/spring +bond_coeff 1 1.0 1.0 1.0 + +# ------ Pour particles ------# + +molecule my_mol "square.mol" + +# Wall region extends far enough in z to avoid contact +region wall block EDGE EDGE EDGE EDGE -5 5 side in open 4 units box +region drop block -16 16 70 90 EDGE EDGE side in units box + +fix 1 all rheo ${cut} quintic 0 & + thermal & + shift & + surface/detection coordination 22 8 +fix 2 all rheo/viscosity * constant ${eta} +fix 3 all rheo/pressure * linear +fix 4 all rheo/thermal conductivity * constant ${kappa} & + specific/heat * constant ${Cv} & + Tfreeze * constant ${Tf} & + latent/heat * constant ${L} & + react 1.5 1 +fix 5 all wall/region wall harmonic 1.0 1.0 1.0 +fix 6 all gravity 5e-4 vector 0 -1 0 +fix 7 all deposit 8 0 1000 37241459 mol my_mol region drop near 2.0 vy -0.02 -0.02 +fix 8 all enforce2d + +compute rho all rheo/property/atom rho +compute phase all rheo/property/atom phase +compute temp all rheo/property/atom temperature +compute eng all rheo/property/atom energy +compute nbond all nbond/atom + +# ------ Output & Run ------ # + +thermo 200 +thermo_style custom step time ke press atoms + +#dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_temp c_eng c_nbond c_rho + +run 30000 diff --git a/examples/rheo/ice-cubes/log.17Apr2024.ice.g++.4 b/examples/rheo/ice-cubes/log.17Apr2024.ice.g++.4 new file mode 100644 index 0000000000..98fc2e7540 --- /dev/null +++ b/examples/rheo/ice-cubes/log.17Apr2024.ice.g++.4 @@ -0,0 +1,379 @@ +LAMMPS (17 Apr 2024 - Development - patch_5May2020-18508-g3c0eaf6870-modified) +# ------ 2D Ice Cube Pour ------ # + +dimension 2 +units lj +atom_style hybrid rheo/thermal bond +boundary m m p +comm_modify vel yes +newton off +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +region box block -25 25 0 100 -0.01 0.01 units box +create_box 1 box bond/types 1 extra/bond/per/atom 15 extra/special/per/atom 50 +Created orthogonal box = (-25 0 -0.01) to (25 100 0.01) + 2 by 2 by 1 MPI processor grid + +region fluid block $(xlo+1) $(xhi-1) $(ylo+1) $(ylo+30) EDGE EDGE units box +region fluid block -24 $(xhi-1) $(ylo+1) $(ylo+30) EDGE EDGE units box +region fluid block -24 24 $(ylo+1) $(ylo+30) EDGE EDGE units box +region fluid block -24 24 1 $(ylo+30) EDGE EDGE units box +region fluid block -24 24 1 30 EDGE EDGE units box +lattice sq 1.0 +Lattice spacing in x,y,z = 1 1 1 +create_atoms 1 region fluid +Created 1470 atoms + using lattice units in orthogonal box = (-25 0 -0.01) to (25 100 0.01) + create_atoms CPU = 0.001 seconds + +set group all sph/e 8.0 +Setting atom values ... + 1470 settings made for sph/e + +# ------ Model parameters ------# + +variable cut equal 3.0 +variable n equal 1.0 +variable rho0 equal 1.0 +variable cs equal 1.0 +variable mp equal ${rho0}/${n} +variable mp equal 1/${n} +variable mp equal 1/1 +variable zeta equal 0.05 +variable kappa equal 0.01*${rho0}/${mp} +variable kappa equal 0.01*1/${mp} +variable kappa equal 0.01*1/1 +variable dt_max equal 0.1*${cut}/${cs}/3 +variable dt_max equal 0.1*3/${cs}/3 +variable dt_max equal 0.1*3/1/3 +variable eta equal 0.05 +variable Cv equal 1.0 +variable L equal 1.0 +variable Tf equal 1.0 + +mass * ${mp} +mass * 1 +timestep 0.1 + +pair_style hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid +pair_style hybrid/overlay rheo 3 artificial/visc ${zeta} rheo/solid +pair_style hybrid/overlay rheo 3 artificial/visc 0.05 rheo/solid +pair_coeff * * rheo +pair_coeff * * rheo/solid 1.0 1.0 1.0 + +bond_style bpm/spring +bond_coeff 1 1.0 1.0 1.0 + +# ------ Pour particles ------# + +molecule my_mol "square.mol" +Read molecule template my_mol: +#Made with create_mol.py + 1 molecules + 0 fragments + 100 atoms with max type 1 + 342 bonds with max type 1 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 + +# Wall region extends far enough in z to avoid contact +region wall block EDGE EDGE EDGE EDGE -5 5 side in open 4 units box +region drop block -16 16 70 90 EDGE EDGE side in units box + +fix 1 all rheo ${cut} quintic 0 thermal shift surface/detection coordination 22 8 +fix 1 all rheo 3 quintic 0 thermal shift surface/detection coordination 22 8 +fix 2 all rheo/viscosity * constant ${eta} +fix 2 all rheo/viscosity * constant 0.05 +fix 3 all rheo/pressure * linear +fix 4 all rheo/thermal conductivity * constant ${kappa} specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.01 specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.01 specific/heat * constant 1 Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.01 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.01 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant 1 react 1.5 1 +fix 5 all wall/region wall harmonic 1.0 1.0 1.0 +fix 6 all gravity 5e-4 vector 0 -1 0 +fix 7 all deposit 8 0 1000 37241459 mol my_mol region drop near 2.0 vy -0.02 -0.02 +WARNING: Molecule attributes do not match system attributes (../molecule.cpp:1881) +fix 8 all enforce2d + +compute rho all rheo/property/atom rho +compute phase all rheo/property/atom phase +compute temp all rheo/property/atom temperature +compute eng all rheo/property/atom energy +compute nbond all nbond/atom + +# ------ Output & Run ------ # + +thermo 200 +thermo_style custom step time ke press atoms + +dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_temp c_eng c_nbond c_rho + +run 30000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- BPM bond style: doi:10.1039/D3SM01373A + +@Article{Clemmer2024, + author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.}, + title = {A soft departure from jamming: the compaction of deformable + granular matter under high pressures}, + journal = {Soft Matter}, + year = 2024, + volume = 20, + number = 8, + pages = {1702--1718} +} + +- @article{PalermoInPrep, + journal = {in prep}, + title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows}, + year = {2024}, + author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor}, +} + +- @article{ApplMathModel.130.310, + title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum}, + journal = {Applied Mathematical Modelling}, + volume = {130}, + pages = {310-326}, + year = {2024}, + issn = {0307-904X}, + doi = {https://doi.org/10.1016/j.apm.2024.02.027}, + author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 31 61 1 + 7 neighbor lists, perpetual/occasional/extra = 6 1 0 + (1) pair rheo, perpetual, half/full from (3) + attributes: half, newton off + pair build: halffull/newtoff + stencil: none + bin: none + (2) pair rheo/solid, perpetual, trim from (4) + attributes: half, newton off, cut 1.3 + pair build: trim + stencil: none + bin: none + (3) compute RHEO/KERNEL, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/2d + bin: standard + (4) compute RHEO/GRAD, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) compute RHEO/VSHIFT, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) compute RHEO/SURFACE, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (7) fix rheo/thermal, occasional, trim from (4) + attributes: half, newton off, cut 3 + pair build: trim + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 15.53 | 15.61 | 15.69 Mbytes + Step Time KinEng Press Atoms + 0 0 0 0 1470 + 200 20 5.6002982e-05 3.4434234e-05 1570 + 400 40 8.2173099e-05 8.6171768e-05 1570 + 600 60 8.019018e-05 0.00010750355 1570 + 800 80 0.00013866953 0.00010265608 1570 + 1000 100 0.00018965028 8.1985605e-05 1570 + 1200 120 0.00022033242 7.4736443e-05 1670 + 1400 140 0.00030767062 0.00011264333 1670 + 1600 160 0.00040770127 0.00018779992 1670 + 1800 180 0.00047476332 0.00023153009 1670 + 2000 200 0.00059116774 0.00027200445 1670 + 2200 220 0.0007151733 0.0002919963 1770 + 2400 240 0.00083392135 0.00029757889 1770 + 2600 260 0.00099653466 0.00036547269 1770 + 2800 280 0.0011964069 0.00045983458 1770 + 3000 300 0.0013716953 0.00055013647 1770 + 3200 320 0.0015174096 0.00064203572 1870 + 3400 340 0.0016539743 0.00086671622 1870 + 3600 360 0.0015887858 0.00066353749 1870 + 3800 380 0.0016451684 0.00070551483 1870 + 4000 400 0.0017330971 0.00080722283 1870 + 4200 420 0.001812193 0.00073573903 1970 + 4400 440 0.001755871 0.0010621909 1970 + 4600 460 0.0016190772 0.00072913706 1970 + 4800 480 0.0015741931 0.00073524088 1970 + 5000 500 0.0016488815 0.00088684275 1970 + 5200 520 0.0017213288 0.00077042378 2070 + 5400 540 0.0018509598 0.0010219434 2070 + 5600 560 0.0020251064 0.00083182483 2070 + 5800 580 0.0022473255 0.00095076144 2070 + 6000 600 0.0024843519 0.0011247014 2070 + 6200 620 0.0022282321 0.0018105932 2170 + 6400 640 0.0020289063 0.0014158497 2170 + 6600 660 0.002145241 0.0011359383 2170 + 6800 680 0.0024313937 0.0016475504 2170 + 7000 700 0.0021000599 0.0020983745 2170 + 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0.0001331902 2270 + 25000 2500 5.5679133e-06 0.00015504562 2270 + 25200 2520 4.5758741e-06 0.00017146032 2270 + 25400 2540 2.3403277e-06 0.00017611666 2270 + 25600 2560 2.7029302e-06 0.00016850788 2270 + 25800 2580 4.3601102e-06 0.00015884642 2270 + 26000 2600 5.2244249e-06 0.00013793898 2270 + 26200 2620 3.4577672e-06 0.00012395875 2270 + 26400 2640 2.361577e-06 0.00011600057 2270 + 26600 2660 2.8515644e-06 0.00011277063 2270 + 26800 2680 4.0851213e-06 0.0001290832 2270 + 27000 2700 4.2579644e-06 0.0001476495 2270 + 27200 2720 2.6593858e-06 0.00015977745 2270 + 27400 2740 1.990115e-06 0.00015612787 2270 + 27600 2760 2.6756835e-06 0.00014913772 2270 + 27800 2780 3.9032806e-06 0.00014014763 2270 + 28000 2800 3.2729446e-06 0.00012216846 2270 + 28200 2820 1.9357278e-06 0.00011078621 2270 + 28400 2840 1.7094832e-06 0.00010910509 2270 + 28600 2860 2.8731406e-06 0.00011179644 2270 + 28800 2880 3.7062354e-06 0.00012254091 2270 + 29000 2900 2.7844262e-06 0.00013060331 2270 + 29200 2920 1.7680655e-06 0.00013797514 2270 + 29400 2940 1.706873e-06 0.0001350685 2270 + 29600 2960 2.8764562e-06 0.00012428508 2270 + 29800 2980 3.1502029e-06 0.00011456718 2270 + 30000 3000 2.1833409e-06 0.00010317469 2270 +Loop time of 165.611 on 4 procs for 30000 steps with 2270 atoms + +Performance: 1565111.240 tau/day, 181.147 timesteps/s, 411.204 katom-step/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 | 0.63183 | 21.226 | 42.266 | 444.6 | 12.82 +Bond | 0.095073 | 0.17799 | 0.27877 | 17.0 | 0.11 +Neigh | 2.0745 | 2.0781 | 2.0822 | 0.2 | 1.25 +Comm | 0.32024 | 0.38703 | 0.45564 | 8.1 | 0.23 +Output | 0.60459 | 0.76798 | 0.93724 | 18.6 | 0.46 +Modify | 119.85 | 140.76 | 161.36 | 172.2 | 85.00 +Other | | 0.2124 | | | 0.13 + +Nlocal: 567.5 ave 1139 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 75.5 ave 152 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9238.25 ave 18490 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 17945 ave 35917 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 71780 +Ave neighs/atom = 31.621145 +Ave special neighs/atom = 0.22026432 +Neighbor list builds = 2071 +Dangerous builds = 0 + +Total wall time: 0:02:45 diff --git a/examples/rheo/ice-cubes/square.mol b/examples/rheo/ice-cubes/square.mol new file mode 100644 index 0000000000..0344be7244 --- /dev/null +++ b/examples/rheo/ice-cubes/square.mol @@ -0,0 +1,658 @@ +#Made with create_mol.py + +100 atoms +342 bonds + +Coords +#ID x y z +1 -4 -4 0 +2 -3 -4 0 +3 -2 -4 0 +4 -1 -4 0 +5 0 -4 0 +6 1 -4 0 +7 2 -4 0 +8 3 -4 0 +9 4 -4 0 +10 5 -4 0 +11 -4 -3 0 +12 -3 -3 0 +13 -2 -3 0 +14 -1 -3 0 +15 0 -3 0 +16 1 -3 0 +17 2 -3 0 +18 3 -3 0 +19 4 -3 0 +20 5 -3 0 +21 -4 -2 0 +22 -3 -2 0 +23 -2 -2 0 +24 -1 -2 0 +25 0 -2 0 +26 1 -2 0 +27 2 -2 0 +28 3 -2 0 +29 4 -2 0 +30 5 -2 0 +31 -4 -1 0 +32 -3 -1 0 +33 -2 -1 0 +34 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+324 1 88 89 +325 1 88 97 +326 1 88 98 +327 1 88 99 +328 1 89 90 +329 1 89 98 +330 1 89 99 +331 1 89 100 +332 1 90 99 +333 1 90 100 +334 1 91 92 +335 1 92 93 +336 1 93 94 +337 1 94 95 +338 1 95 96 +339 1 96 97 +340 1 97 98 +341 1 98 99 +342 1 99 100 diff --git a/examples/rheo/oxidation/in.rheo.oxidation b/examples/rheo/oxidation/in.rheo.oxidation new file mode 100644 index 0000000000..57bd71b917 --- /dev/null +++ b/examples/rheo/oxidation/in.rheo.oxidation @@ -0,0 +1,102 @@ +# ------ 2D oxidizing bar ------ # + +dimension 2 +units lj +atom_style hybrid rheo/thermal bond +boundary m m p +comm_modify vel yes +newton off + +region box block -60 60 0 80 -0.01 0.01 units box +create_box 3 box bond/types 2 extra/bond/per/atom 20 extra/special/per/atom 50 + +region lbar block -15 0 3 80 EDGE EDGE units box +region rbar block 0 15 3 80 EDGE EDGE units box +region bar union 2 lbar rbar +region floor block EDGE EDGE EDGE 3.0 EDGE EDGE units box + +lattice hex 1.0 +create_atoms 1 region bar +create_atoms 3 region floor + +set region rbar type 2 +group bar type 1 2 +group rbar type 2 +group floor type 3 + +set group all sph/e 0.0 +set group all rheo/status 1 + +# ------ Model parameters ------# + +variable cut equal 3.0 +variable n equal 1.0 +variable rho0 equal 1.0 +variable cs equal 1.0 +variable mp equal ${rho0}/${n} +variable zeta equal 0.05 +variable kappa equal 0.1*${rho0}/${mp} +variable dt_max equal 0.1*${cut}/${cs}/3 +variable eta equal 0.05 +variable Cv equal 1.0 +variable L equal 0.1 +variable Tf equal 1.0 + +mass * ${mp} +timestep 0.1 + +pair_style hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid +pair_coeff * * rheo +pair_coeff * * rheo/solid 1.0 1.0 1.0 + +special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 +create_bonds many bar bar 1 0 1.5 +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +bond_style hybrid bpm/spring rheo/shell t/form 100 +bond_coeff 1 bpm/spring 1.0 1.0 1.0 +bond_coeff 2 rheo/shell 0.2 0.2 0.1 + +# ------ Apply dynamics ------# + +# Note: surface detection is not performed on solid bodies, so cannot use surface property +compute coord all rheo/property/atom coordination +variable surf atom c_coord<22 +group surf dynamic all var surf every 10 + +fix 1 all rheo ${cut} quintic 0 & + thermal & + shift & + surface/detection coordination 22 8 +fix 2 all rheo/viscosity * constant ${eta} +fix 3 all rheo/pressure * linear +fix 4 all rheo/thermal conductivity * constant ${kappa} & + specific/heat * constant ${Cv} & + Tfreeze * constant ${Tf} & + latent/heat * constant ${L} & + react 1.5 1 + +fix 5 rbar rheo/oxidation 1.5 2 1.0 +fix 6 all wall/harmonic ylo EDGE 2.0 1.0 1.0 +fix 7 all gravity 5e-5 vector 0 -1 0 +fix 8 floor setforce 0.0 0.0 0.0 +fix 9 surf add/heat linear 1.1 0.05 +fix 10 floor add/heat constant 0 overwrite yes # fix the temperature of the floor +fix 11 all enforce2d + +compute surf all rheo/property/atom surface +compute rho all rheo/property/atom rho +compute phase all rheo/property/atom phase +compute temp all rheo/property/atom temperature +compute eng all rheo/property/atom energy +compute nbond_shell all rheo/property/atom nbond/shell +compute nbond_solid all nbond/atom bond/type 1 + +# ------ Output & Run ------ # + +thermo 200 +thermo_style custom step time ke press atoms + +#dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_temp c_eng c_nbond_solid c_nbond_shell c_rho c_surf + +run 40000 diff --git a/examples/rheo/oxidation/log.17Apr2024.oxidation.g++.4 b/examples/rheo/oxidation/log.17Apr2024.oxidation.g++.4 new file mode 100644 index 0000000000..92eb4aa94a --- /dev/null +++ b/examples/rheo/oxidation/log.17Apr2024.oxidation.g++.4 @@ -0,0 +1,488 @@ +LAMMPS (17 Apr 2024 - Development - patch_5May2020-18508-g3c0eaf6870-modified) +# ------ 2D oxidizing bar ------ # + +dimension 2 +units lj +atom_style hybrid rheo/thermal bond +boundary m m p +comm_modify vel yes +newton off + +region box block -60 60 0 80 -0.01 0.01 units box +create_box 3 box bond/types 2 extra/bond/per/atom 20 extra/special/per/atom 50 +Created orthogonal box = (-60 0 -0.01) to (60 80 0.01) + 2 by 2 by 1 MPI processor grid + +region lbar block -15 0 3 80 EDGE EDGE units box +region rbar block 0 15 3 80 EDGE EDGE units box +region bar union 2 lbar rbar +region floor block EDGE EDGE EDGE 3.0 EDGE EDGE units box + +lattice hex 1.0 +Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699 +create_atoms 1 region bar +Created 2255 atoms + using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01) + create_atoms CPU = 0.001 seconds +create_atoms 3 region floor +Created 446 atoms + using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01) + create_atoms CPU = 0.000 seconds + +set region rbar type 2 +Setting atom values ... + 1148 settings made for type +group bar type 1 2 +2255 atoms in group bar +group rbar type 2 +1148 atoms in group rbar +group floor type 3 +446 atoms in group floor + +set group all sph/e 0.0 +Setting atom values ... + 2701 settings made for sph/e +set group all rheo/status 1 +Setting atom values ... + 2701 settings made for rheo/status + +# ------ Model parameters ------# + +variable cut equal 3.0 +variable n equal 1.0 +variable rho0 equal 1.0 +variable cs equal 1.0 +variable mp equal ${rho0}/${n} +variable mp equal 1/${n} +variable mp equal 1/1 +variable zeta equal 0.05 +variable kappa equal 0.1*${rho0}/${mp} +variable kappa equal 0.1*1/${mp} +variable kappa equal 0.1*1/1 +variable dt_max equal 0.1*${cut}/${cs}/3 +variable dt_max equal 0.1*3/${cs}/3 +variable dt_max equal 0.1*3/1/3 +variable eta equal 0.05 +variable Cv equal 1.0 +variable L equal 0.1 +variable Tf equal 1.0 + +mass * ${mp} +mass * 1 +timestep 0.1 + +pair_style hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid +pair_style hybrid/overlay rheo 3 artificial/visc ${zeta} rheo/solid +pair_style hybrid/overlay rheo 3 artificial/visc 0.05 rheo/solid +pair_coeff * * rheo +pair_coeff * * rheo/solid 1.0 1.0 1.0 + +special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 0 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.000 seconds +create_bonds many bar bar 1 0 1.5 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 73 49 1 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) command create_bonds, occasional + attributes: full, newton off + pair build: full/bin + stencil: full/bin/2d + bin: standard + (2) pair rheo, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: full/bin/2d + bin: standard + (3) pair rheo/solid, perpetual, trim from (2) + attributes: half, newton off, cut 1.3 + pair build: trim + stencil: none + bin: none +Added 6547 bonds, new total = 6547 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 6 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.000 seconds +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +bond_style hybrid bpm/spring rheo/shell t/form 100 +bond_coeff 1 bpm/spring 1.0 1.0 1.0 +bond_coeff 2 rheo/shell 0.2 0.2 0.1 + +# ------ Apply dynamics ------# + +# Note: surface detection is not performed on solid bodies, so cannot use surface property +compute coord all rheo/property/atom coordination +variable surf atom c_coord<22 +group surf dynamic all var surf every 10 +dynamic group surf defined + +fix 1 all rheo ${cut} quintic 0 thermal shift surface/detection coordination 22 8 +fix 1 all rheo 3 quintic 0 thermal shift surface/detection coordination 22 8 +fix 2 all rheo/viscosity * constant ${eta} +fix 2 all rheo/viscosity * constant 0.05 +fix 3 all rheo/pressure * linear +fix 4 all rheo/thermal conductivity * constant ${kappa} specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant 0.1 react 1.5 1 + +fix 5 rbar rheo/oxidation 1.5 2 1.0 +fix 6 all wall/harmonic ylo EDGE 2.0 1.0 1.0 +fix 7 all gravity 5e-5 vector 0 -1 0 +fix 8 floor setforce 0.0 0.0 0.0 +fix 9 surf add/heat linear 1.1 0.05 +fix 10 floor add/heat constant 0 overwrite yes # fix the temperature of the floor +fix 11 all enforce2d + +compute surf all rheo/property/atom surface +compute rho all rheo/property/atom rho +compute phase all rheo/property/atom phase +compute status all rheo/property/atom status +compute temp all rheo/property/atom temperature +compute eng all rheo/property/atom energy +compute nbond_shell all rheo/property/atom nbond/shell +compute nbond_solid all nbond/atom bond/type 1 + +# ------ Output & Run ------ # + +thermo 200 +thermo_style custom step time ke press atoms + +dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_temp c_eng c_nbond_solid c_nbond_shell c_rho c_surf c_status + +run 40000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- BPM bond style: doi:10.1039/D3SM01373A + +@Article{Clemmer2024, + author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.}, + title = {A soft departure from jamming: the compaction of deformable + granular matter under high pressures}, + journal = {Soft Matter}, + year = 2024, + volume = 20, + number = 8, + pages = {1702--1718} +} + +- @article{PalermoInPrep, + journal = {in prep}, + title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows}, + year = {2024}, + author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor}, +} + +- @article{ApplMathModel.130.310, + title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum}, + journal = {Applied Mathematical Modelling}, + volume = {130}, + pages = {310-326}, + year = {2024}, + issn = {0307-904X}, + doi = {https://doi.org/10.1016/j.apm.2024.02.027}, + author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 73 49 1 + 8 neighbor lists, perpetual/occasional/extra = 7 1 0 + (1) pair rheo, perpetual, half/full from (3) + attributes: half, newton off + pair build: halffull/newtoff + stencil: none + bin: none + (2) pair rheo/solid, perpetual, trim from (4) + attributes: half, newton off, cut 1.3 + pair build: trim + stencil: none + bin: none + (3) compute RHEO/KERNEL, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/2d + bin: standard + (4) compute RHEO/GRAD, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) compute RHEO/VSHIFT, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) compute RHEO/SURFACE, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (7) fix rheo/thermal, occasional, trim from (4) + attributes: half, newton off, cut 3 + pair build: trim + stencil: none + bin: none + (8) fix rheo/oxidation, perpetual, trim from (3) + attributes: full, newton off, cut 1.8 + pair build: trim + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 25.96 | 25.96 | 25.96 Mbytes + Step Time KinEng Press Atoms + 0 0 0 0 2701 + 200 20 4.1743799e-07 1.1743617e-07 2701 + 400 40 1.6697519e-06 4.6974469e-07 2701 + 600 60 3.7127333e-06 1.0646825e-05 2701 + 800 80 4.6683656e-06 0.00015182605 2701 + 1000 100 4.7368707e-06 0.00028128761 2701 + 1200 120 3.4384322e-06 0.00045913378 2701 + 1400 140 1.4119866e-06 0.00055627091 2701 + 1600 160 4.4114517e-07 0.00058247308 2701 + 1800 180 4.8289229e-07 0.0005510948 2701 + 2000 200 1.8494183e-06 0.00048386222 2701 + 2200 220 3.3319816e-06 0.00037903264 2701 + 2400 240 3.8128922e-06 0.00024115906 2701 + 2600 260 3.1943401e-06 9.727407e-05 2701 + 2800 280 1.6172816e-06 -2.632162e-05 2701 + 3000 300 3.6100709e-07 -8.5761867e-05 2701 + 3200 320 1.4745502e-07 -5.9204127e-05 2701 + 3400 340 8.3369782e-07 8.8312464e-07 2701 + 3600 360 2.0484052e-06 5.8521477e-05 2701 + 3800 380 3.1639387e-06 0.0001685663 2701 + 4000 400 3.1692907e-06 0.00026875988 2701 + 4200 420 2.391933e-06 0.00038621787 2701 + 4400 440 1.1964404e-06 0.00048901286 2701 + 4600 460 4.0508824e-07 0.00051863639 2701 + 4800 480 5.4908507e-07 0.00049263754 2701 + 5000 500 1.3139665e-06 0.00041984264 2701 + 5200 520 2.1939161e-06 0.00033095351 2701 + 5400 540 2.3687031e-06 0.00022422981 2701 + 5600 560 1.8280882e-06 0.00011544328 2701 + 5800 580 8.8610517e-07 2.9307791e-05 2701 + 6000 600 2.0989359e-07 -1.7340941e-05 2701 + 6200 620 2.8658301e-07 -8.1237835e-06 2701 + 6400 640 9.7636239e-07 4.3755922e-05 2701 + 6600 660 1.891303e-06 0.0001185719 2701 + 6800 680 2.4149904e-06 0.00020830273 2701 + 7000 700 2.3174953e-06 0.00030114767 2701 + 7200 720 1.7918612e-06 0.00037821537 2701 + 7400 740 1.2114987e-06 0.0004233475 2701 + 7600 760 9.9661553e-07 0.00042958263 2701 + 7800 780 1.1552559e-06 0.00039944618 2701 + 8000 800 1.5249138e-06 0.00034034478 2701 + 8200 820 1.7453861e-06 0.00026826463 2701 + 8400 840 1.6259021e-06 0.00019131768 2701 + 8600 860 1.2612805e-06 0.0001162957 2701 + 8800 880 8.6964518e-07 7.1771506e-05 2701 + 9000 900 7.6892472e-07 5.6170687e-05 2701 + 9200 920 1.0780045e-06 7.1925995e-05 2701 + 9400 940 1.6514902e-06 0.00011635293 2701 + 9600 960 2.1891377e-06 0.00017599885 2701 + 9800 980 2.4551701e-06 0.00024127934 2701 + 10000 1000 2.4277051e-06 0.00029918622 2701 + 10200 1020 2.2655987e-06 0.00034067996 2701 + 10400 1040 2.1767207e-06 0.00035598133 2701 + 10600 1060 2.2796719e-06 0.00034359076 2701 + 10800 1080 2.4884225e-06 0.00030749714 2701 + 11000 1100 2.6387215e-06 0.00025725198 2701 + 11200 1120 2.5968908e-06 0.00020170699 2701 + 11400 1140 2.4108931e-06 0.00015185858 2701 + 11600 1160 2.2375166e-06 0.00011800349 2701 + 11800 1180 2.2407196e-06 0.00010646971 2701 + 12000 1200 2.4845263e-06 0.00011817498 2701 + 12200 1220 2.8733204e-06 0.00015013186 2701 + 12400 1240 3.2437087e-06 0.00019211975 2701 + 12600 1260 3.4732728e-06 0.00023620276 2701 + 12800 1280 3.5836611e-06 0.00027352269 2701 + 13000 1300 3.6592211e-06 0.00029533734 2701 + 13200 1320 3.782506e-06 0.00030032559 2701 + 13400 1340 3.9807086e-06 0.00028395722 2701 + 13600 1360 4.2023176e-06 0.00025390325 2701 + 13800 1380 4.3559781e-06 0.00021794236 2701 + 14000 1400 4.4273371e-06 0.00018026034 2701 + 14200 1420 4.49867e-06 0.0001526569 2701 + 14400 1440 4.6591574e-06 0.00013707051 2701 + 14600 1460 4.9589583e-06 0.00013803875 2701 + 14800 1480 5.3859375e-06 0.00015455425 2701 + 15000 1500 5.8639557e-06 0.00017954785 2701 + 15200 1520 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19600 1960 2.0477421e-05 0.00015687558 2701 + 19800 1980 2.1617288e-05 0.00016424998 2701 + 20000 2000 2.2814347e-05 0.00017466664 2701 + 20200 2020 2.4029097e-05 0.00018647149 2701 + 20400 2040 2.5255953e-05 0.00019516077 2701 + 20600 2060 2.649418e-05 0.00019906384 2701 + 20800 2080 2.7755897e-05 0.00019630586 2701 + 21000 2100 2.9067854e-05 0.00018674721 2701 + 21200 2120 3.0396477e-05 0.0001758048 2701 + 21400 2140 3.1759719e-05 0.00016782801 2701 + 21600 2160 3.3193597e-05 0.00016324138 2701 + 21800 2180 3.4729384e-05 0.00016124274 2701 + 22000 2200 3.6367594e-05 0.00016437457 2701 + 22200 2220 3.8095131e-05 0.00017015573 2701 + 22400 2240 3.9867003e-05 0.00017649465 2701 + 22600 2260 4.169511e-05 0.00018111374 2701 + 22800 2280 4.3566134e-05 0.00018104136 2701 + 23000 2300 4.5461538e-05 0.00017822707 2701 + 23200 2320 4.7377333e-05 0.00017285066 2701 + 23400 2340 4.9354403e-05 0.00016826524 2701 + 23600 2360 5.1399791e-05 0.00016517913 2701 + 23800 2380 5.3510931e-05 0.00016299649 2701 + 24000 2400 5.5681048e-05 0.00016256674 2701 + 24200 2420 5.7902429e-05 0.00016513449 2701 + 24400 2440 6.0216049e-05 0.00016895109 2701 + 24600 2460 6.270982e-05 0.00016946227 2701 + 24800 2480 6.5390117e-05 0.00016589426 2701 + 25000 2500 6.8121899e-05 0.00016241676 2701 + 25200 2520 7.0947331e-05 0.00015624292 2701 + 25400 2540 7.4304148e-05 0.0001449537 2701 + 25600 2560 7.7745077e-05 0.00013179658 2701 + 25800 2580 8.0739829e-05 0.00013098838 2701 + 26000 2600 8.3827874e-05 0.00014278841 2701 + 26200 2620 8.7060677e-05 0.00015381649 2701 + 26400 2640 9.0266508e-05 0.00016130999 2701 + 26600 2660 9.3339049e-05 0.00016908268 2701 + 26800 2680 9.6347013e-05 0.00016771087 2701 + 27000 2700 9.9294711e-05 0.00016577315 2701 + 27200 2720 0.00010230007 0.0001670893 2701 + 27400 2740 0.00010547172 0.00016569077 2701 + 27600 2760 0.00010872426 0.00016506303 2701 + 27800 2780 0.00011201844 0.00016482702 2701 + 28000 2800 0.00011532129 0.00016694886 2701 + 28200 2820 0.00011869854 0.00016163005 2701 + 28400 2840 0.00012209747 0.00015339281 2701 + 28600 2860 0.00012549322 0.00014765883 2701 + 28800 2880 0.00012898685 0.00014241765 2701 + 29000 2900 0.00013259039 0.00014215724 2701 + 29200 2920 0.00013628209 0.00014881155 2701 + 29400 2940 0.00014001213 0.00015671333 2701 + 29600 2960 0.00014379216 0.00016446215 2701 + 29800 2980 0.00014764687 0.0001639602 2701 + 30000 3000 0.00015142301 0.00015664816 2701 + 30200 3020 0.00015496407 0.00015545099 2701 + 30400 3040 0.00015797338 0.00015368625 2701 + 30600 3060 0.00016042141 0.00015679918 2701 + 30800 3080 0.00016244716 0.00016093678 2701 + 31000 3100 0.00016202247 0.00016066954 2701 + 31200 3120 0.0001613312 0.00015932059 2701 + 31400 3140 0.00016274961 0.00015988567 2701 + 31600 3160 0.00016541518 0.00015724809 2701 + 31800 3180 0.00016809362 0.00015498827 2701 + 32000 3200 0.00017067801 0.00014830489 2701 + 32200 3220 0.00017333906 0.00014371345 2701 + 32400 3240 0.0001759011 0.00014421259 2701 + 32600 3260 0.00017849952 0.00014228443 2701 + 32800 3280 0.00017801812 0.00014117391 2701 + 33000 3300 0.00017718857 0.00014644675 2701 + 33200 3320 0.00017833666 0.0001291286 2701 + 33400 3340 0.000178576 0.00014878558 2701 + 33600 3360 0.00017846711 0.00013905481 2701 + 33800 3380 0.00017822937 0.00015535996 2701 + 34000 3400 0.00017899663 0.00016094303 2701 + 34200 3420 0.00017924661 0.00015017553 2701 + 34400 3440 0.00018024855 0.00014723549 2701 + 34600 3460 0.00018143865 0.00013903131 2701 + 34800 3480 0.00018258173 0.00013722112 2701 + 35000 3500 0.00018404873 0.00014675949 2701 + 35200 3520 0.00018538521 0.00015108242 2701 + 35400 3540 0.00018669649 0.00014564852 2701 + 35600 3560 0.00018814608 0.00013762161 2701 + 35800 3580 0.00018967415 0.00014602307 2701 + 36000 3600 0.00019146735 0.000126909 2701 + 36200 3620 0.00019414036 0.00012384379 2701 + 36400 3640 0.00019613057 0.00011059573 2701 + 36600 3660 0.00019897104 0.00013621801 2701 + 36800 3680 0.00020169688 0.00013665462 2701 + 37000 3700 0.00020447655 0.00013929258 2701 + 37200 3720 0.00020711105 0.0001363895 2701 + 37400 3740 0.00021077854 0.00013610672 2701 + 37600 3760 0.00021303084 0.00015051235 2701 + 37800 3780 0.00021619561 0.00012664801 2701 + 38000 3800 0.0002194018 0.00012808247 2701 + 38200 3820 0.00022242646 0.0001360174 2701 + 38400 3840 0.00022531568 0.00013311221 2701 + 38600 3860 0.00022821731 0.00013523939 2701 + 38800 3880 0.000231228 0.00014090695 2701 + 39000 3900 0.00023404038 0.00013661835 2701 + 39200 3920 0.00023755044 0.00013659469 2701 + 39400 3940 0.00024009059 0.00012097907 2701 + 39600 3960 0.0002432098 9.7877876e-05 2701 + 39800 3980 0.00024475294 0.0001164688 2701 + 40000 4000 0.00024171274 0.00012432219 2701 +Loop time of 192.659 on 4 procs for 40000 steps with 2701 atoms + +Performance: 1793840.118 tau/day, 207.620 timesteps/s, 560.783 katom-step/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 | 16.881 | 24.402 | 30.74 | 114.6 | 12.67 +Bond | 1.1126 | 1.8917 | 2.6935 | 43.3 | 0.98 +Neigh | 35.387 | 35.508 | 35.625 | 1.5 | 18.43 +Comm | 1.5499 | 1.6694 | 1.8006 | 7.4 | 0.87 +Output | 0.99755 | 1.0072 | 1.0165 | 0.8 | 0.52 +Modify | 120.6 | 127.43 | 135.54 | 54.8 | 66.14 +Other | | 0.7553 | | | 0.39 + +Nlocal: 675.25 ave 1373 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 103 ave 163 max 50 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 10509 ave 21592 max 126 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 20367 ave 41981 max 141 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 81468 +Ave neighs/atom = 30.162162 +Ave special neighs/atom = 1.6593854 +Neighbor list builds = 39932 +Dangerous builds = 0 + +Total wall time: 0:03:12 diff --git a/examples/rheo/poiseuille/in.rheo.poiseuille b/examples/rheo/poiseuille/in.rheo.poiseuille new file mode 100644 index 0000000000..ec283d9a00 --- /dev/null +++ b/examples/rheo/poiseuille/in.rheo.poiseuille @@ -0,0 +1,75 @@ +# ------ 2D Poiseuille flow ------ # + +dimension 2 +units lj +atom_style rheo +boundary p p p +comm_modify vel yes + +# ------ Create simulation box ------ # + +variable n equal 1.0 +variable cut equal 3.0 + +region box block 0 20 -10 10 -0.01 0.01 +create_box 2 box +lattice sq ${n} + +region inner block INF INF -7.5 7.5 INF INF units box +region walls block INF INF -7.5 7.5 INF INF units box side out + +create_atoms 2 region walls +create_atoms 1 region inner + +group fluid type 1 +group rig type 2 + +displace_atoms fluid random 0.1 0.1 0 135414 units box + +# ------ Model parameters ------ # + +variable rho0 equal 1.0 +variable cs equal 1.0 +variable mp equal ${rho0}/${n} +variable zeta equal 1.0 +variable kappa equal 1.0*${rho0}/${mp} +variable fext equal 1e-4/${n} +variable dt_max equal 0.1*${cut}/${cs}/3 +variable Dr equal 0.05*${cut}*${cs} + +variable eta equal 0.1 +variable gd0 equal 5e-4 +variable npow equal 0.5 +variable K equal 0.001 + +mass * ${mp} +set group all rheo/rho ${rho0} +set group all rheo/status 0 +set group rig rheo/status 1 + +timestep ${dt_max} + +pair_style rheo ${cut} artificial/visc ${zeta} rho/damp ${Dr} +pair_coeff * * + +# ------ Fixes & computes ------ # + +fix 1 all rheo ${cut} quintic 0 shift +fix 2 all rheo/viscosity * constant ${eta} +#fix 2 all rheo/viscosity * power ${eta} ${gd0} ${K} ${npow} +fix 3 all rheo/pressure * linear +fix 4 rig setforce 0.0 0.0 0.0 +fix 5 fluid addforce ${fext} 0.0 0.0 +fix 6 all enforce2d + +compute rho all rheo/property/atom rho + +# ------ Output & Run ------ # + +thermo 200 +thermo_style custom step time ke press + +#dump 1 all custom 200 atomDump id type x y vx vy fx fy c_rho + +run 20000 + diff --git a/examples/rheo/poiseuille/log.17Apr2024.poiseuille.g++.4 b/examples/rheo/poiseuille/log.17Apr2024.poiseuille.g++.4 new file mode 100644 index 0000000000..1fd8377b7a --- /dev/null +++ b/examples/rheo/poiseuille/log.17Apr2024.poiseuille.g++.4 @@ -0,0 +1,288 @@ +LAMMPS (17 Apr 2024 - Development - patch_5May2020-18508-g3c0eaf6870-modified) +# ------ 2D Poiseuille flow ------ # + +dimension 2 +units lj +atom_style rheo +boundary p p p +comm_modify vel yes + +# ------ Create simulation box ------ # + +variable n equal 1.0 +variable cut equal 3.0 + +region box block 0 20 -10 10 -0.01 0.01 +create_box 2 box +Created orthogonal box = (0 -10 -0.01) to (20 10 0.01) + 2 by 2 by 1 MPI processor grid +lattice sq ${n} +lattice sq 1 +Lattice spacing in x,y,z = 1 1 1 + +region inner block INF INF -7.5 7.5 INF INF units box +region walls block INF INF -7.5 7.5 INF INF units box side out + +create_atoms 2 region walls +Created 100 atoms + using lattice units in orthogonal box = (0 -10 -0.01) to (20 10 0.01) + create_atoms CPU = 0.000 seconds +create_atoms 1 region inner +Created 300 atoms + using lattice units in orthogonal box = (0 -10 -0.01) to (20 10 0.01) + create_atoms CPU = 0.000 seconds + +group fluid type 1 +300 atoms in group fluid +group rig type 2 +100 atoms in group rig + +displace_atoms fluid random 0.1 0.1 0 135414 units box +Displacing atoms ... + +# ------ Model parameters ------ # + +variable rho0 equal 1.0 +variable cs equal 1.0 +variable mp equal ${rho0}/${n} +variable mp equal 1/${n} +variable mp equal 1/1 +variable zeta equal 1.0 +variable kappa equal 1.0*${rho0}/${mp} +variable kappa equal 1.0*1/${mp} +variable kappa equal 1.0*1/1 +variable fext equal 1e-4/${n} +variable fext equal 1e-4/1 +variable dt_max equal 0.1*${cut}/${cs}/3 +variable dt_max equal 0.1*3/${cs}/3 +variable dt_max equal 0.1*3/1/3 +variable Dr equal 0.05*${cut}*${cs} +variable Dr equal 0.05*3*${cs} +variable Dr equal 0.05*3*1 + +variable eta equal 0.1 +variable gd0 equal 5e-4 +variable npow equal 0.5 +variable K equal 0.001 + +mass * ${mp} +mass * 1 +set group all rheo/rho ${rho0} +set group all rheo/rho 1 +Setting atom values ... + 400 settings made for rheo/rho +set group all rheo/status 0 +Setting atom values ... + 400 settings made for rheo/status +set group rig rheo/status 1 +Setting atom values ... + 100 settings made for rheo/status + +timestep ${dt_max} +timestep 0.1 + +pair_style rheo ${cut} artificial/visc ${zeta} rho/damp ${Dr} +pair_style rheo 3 artificial/visc ${zeta} rho/damp ${Dr} +pair_style rheo 3 artificial/visc 1 rho/damp ${Dr} +pair_style rheo 3 artificial/visc 1 rho/damp 0.15 +pair_coeff * * + +# ------ Fixes & computes ------ # + +fix 1 all rheo ${cut} quintic 0 shift +fix 1 all rheo 3 quintic 0 shift +fix 2 all rheo/viscosity * constant ${eta} +fix 2 all rheo/viscosity * constant 0.1 +#fix 2 all rheo/viscosity * power ${eta} ${gd0} ${K} ${npow} +fix 3 all rheo/pressure * linear +fix 4 rig setforce 0.0 0.0 0.0 +fix 5 fluid addforce ${fext} 0.0 0.0 +fix 5 fluid addforce 0.0001 0.0 0.0 +fix 6 all enforce2d + +compute rho all rheo/property/atom rho + +# ------ Output & Run ------ # + +thermo 200 +thermo_style custom step time ke press + +dump 1 all custom 200 atomDump id type x y vx vy fx fy c_rho + +run 20000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- @article{PalermoInPrep, + journal = {in prep}, + title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows}, + year = {2024}, + author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 13 13 1 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair rheo, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) compute RHEO/KERNEL, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard + (3) compute RHEO/GRAD, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) compute RHEO/VSHIFT, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 5.693 | 5.693 | 5.693 Mbytes + Step Time KinEng Press + 0 0 0 0 + 200 20 1.2220462e-06 3.7383146e-05 + 400 40 4.345762e-06 7.5866885e-05 + 600 60 8.8559433e-06 0.00011353743 + 800 80 1.4370506e-05 0.00015135634 + 1000 100 2.0576198e-05 0.00018903722 + 1200 120 2.721926e-05 0.00022533997 + 1400 140 3.4099653e-05 0.00026016069 + 1600 160 4.1064175e-05 0.00029445207 + 1800 180 4.8001225e-05 0.00032893763 + 2000 200 5.4832849e-05 0.00036402396 + 2200 220 6.1508431e-05 0.00039945249 + 2400 240 6.8000141e-05 0.00043534411 + 2600 260 7.430136e-05 0.00046943441 + 2800 280 8.0415328e-05 0.00049807225 + 3000 300 8.6335032e-05 0.00051815375 + 3200 320 9.2021626e-05 0.00052618224 + 3400 340 9.7387936e-05 0.00051877918 + 3600 360 0.00010231526 0.00048650828 + 3800 380 0.00010676617 0.00044578079 + 4000 400 0.00011080098 0.00044777126 + 4200 420 0.00011448127 0.00047047629 + 4400 440 0.00011787852 0.00050280249 + 4600 460 0.00012106805 0.0005397213 + 4800 480 0.00012412056 0.00057885539 + 5000 500 0.0001271078 0.00061396896 + 5200 520 0.00013006637 0.00063981812 + 5400 540 0.00013295039 0.00065094073 + 5600 560 0.00013561487 0.00063918847 + 5800 580 0.00013791796 0.00059087656 + 6000 600 0.00013983422 0.00052171998 + 6200 620 0.00014144833 0.00050658002 + 6400 640 0.00014286538 0.0005248626 + 6600 660 0.00014417734 0.00055826606 + 6800 680 0.00014546931 0.00060063748 + 7000 700 0.00014682553 0.00064421411 + 7200 720 0.0001482833 0.00068252242 + 7400 740 0.00014977996 0.00070671308 + 7600 760 0.00015114829 0.00069774026 + 7800 780 0.0001522719 0.00064408311 + 8000 800 0.00015312897 0.00055977044 + 8200 820 0.00015375669 0.0005225573 + 8400 840 0.00015425683 0.00053833691 + 8600 860 0.00015471278 0.00057447427 + 8800 880 0.0001552059 0.00061980921 + 9000 900 0.00015581593 0.0006659836 + 9200 920 0.0001565564 0.00070813532 + 9400 940 0.00015733573 0.00073378551 + 9600 960 0.00015802107 0.00071560835 + 9800 980 0.00015855339 0.00065636189 + 10000 1000 0.00015890743 0.0005699855 + 10200 1020 0.00015908095 0.00053138971 + 10400 1040 0.00015915523 0.00054790708 + 10600 1060 0.00015921254 0.00058899454 + 10800 1080 0.00015934193 0.00063964906 + 11000 1100 0.00015959891 0.00069241358 + 11200 1120 0.0001599636 0.00073734651 + 11400 1140 0.00016036526 0.00074477329 + 11600 1160 0.00016075471 0.00071047555 + 11800 1180 0.00016109516 0.00064173183 + 12000 1200 0.00016131524 0.00055500553 + 12200 1220 0.00016136366 0.0005290215 + 12400 1240 0.0001613025 0.00055124296 + 12600 1260 0.00016123023 0.00059758627 + 12800 1280 0.00016123043 0.00065488735 + 13000 1300 0.00016132935 0.0007140876 + 13200 1320 0.00016152165 0.00074795629 + 13400 1340 0.00016180372 0.00074730778 + 13600 1360 0.00016216585 0.00071370995 + 13800 1380 0.0001625339 0.00065176323 + 14000 1400 0.00016274999 0.00057515371 + 14200 1420 0.00016271295 0.00055878258 + 14400 1440 0.00016249768 0.00058448193 + 14600 1460 0.00016223675 0.00063096229 + 14800 1480 0.00016201846 0.00068639548 + 15000 1500 0.00016190593 0.00072444357 + 15200 1520 0.00016194466 0.00073830636 + 15400 1540 0.00016216164 0.00072773256 + 15600 1560 0.00016253174 0.00069215481 + 15800 1580 0.00016290895 0.00063239408 + 16000 1600 0.00016306463 0.00057466273 + 16200 1620 0.00016292218 0.00057951567 + 16400 1640 0.00016261117 0.00061504156 + 16600 1660 0.00016225906 0.00066066637 + 16800 1680 0.00016197993 0.00069751908 + 17000 1700 0.0001618568 0.00072202303 + 17200 1720 0.00016194264 0.00073255034 + 17400 1740 0.00016225911 0.0007231031 + 17600 1760 0.00016270465 0.00068931224 + 17800 1780 0.00016304053 0.00062934836 + 18000 1800 0.00016302624 0.00058060272 + 18200 1820 0.00016274847 0.00058859513 + 18400 1840 0.00016236893 0.00061804803 + 18600 1860 0.00016202777 0.00065393237 + 18800 1880 0.0001618184 0.00068747094 + 19000 1900 0.0001618044 0.00071352541 + 19200 1920 0.00016204402 0.00072351769 + 19400 1940 0.00016249999 0.00071330322 + 19600 1960 0.00016297924 0.00067984167 + 19800 1980 0.00016317435 0.00061634142 + 20000 2000 0.00016301186 0.00057234115 +Loop time of 15.6198 on 4 procs for 20000 steps with 400 atoms + +Performance: 11062881.511 tau/day, 1280.426 timesteps/s, 512.170 katom-step/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 | 2.1979 | 2.4473 | 2.6992 | 15.7 | 15.67 +Neigh | 0.024709 | 0.027006 | 0.029223 | 1.3 | 0.17 +Comm | 0.4657 | 0.71686 | 0.9662 | 29.0 | 4.59 +Output | 0.033698 | 0.036781 | 0.039359 | 1.1 | 0.24 +Modify | 12.306 | 12.313 | 12.319 | 0.2 | 78.83 +Other | | 0.07916 | | | 0.51 + +Nlocal: 100 ave 107 max 93 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 185.5 ave 192 max 179 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 1712 ave 1848 max 1598 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +FullNghs: 3424 ave 3682 max 3174 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 13696 +Ave neighs/atom = 34.24 +Neighbor list builds = 331 +Dangerous builds = 0 + + +Total wall time: 0:00:15 diff --git a/examples/rheo/taylor-green/in.rheo.taylor.green b/examples/rheo/taylor-green/in.rheo.taylor.green new file mode 100644 index 0000000000..4485387440 --- /dev/null +++ b/examples/rheo/taylor-green/in.rheo.taylor.green @@ -0,0 +1,65 @@ +# ------ 2D Taylor Green vortex ------ # + +dimension 2 +units lj +atom_style rheo +boundary p p p +comm_modify vel yes +newton off + +# ------ Create simulation box ------ # + +variable n equal 1.0 +variable cut equal 3.0 + +region box block 0 40 0 40 -0.01 0.01 +create_box 1 box +lattice sq ${n} + +create_atoms 1 region box + +displace_atoms all random 0.1 0.1 0 135414 units box + +# ------ Model parameters ------ # + +variable rho0 equal 1.0 +variable mp equal ${rho0}/${n} +variable cs equal 1.0 +variable eta equal 0.05 +variable zeta equal 1 +variable dt_max equal 0.1*${cut}/${cs}/3 +variable Dr equal 0.1*${cut}*${cs} + +mass * ${mp} +set group all rheo/rho ${rho0} +set group all rheo/status 0 + +variable u0 equal 0.05 +variable uy atom ${u0}*sin(2*PI*x/lx)*cos(2*PI*y/ly) +variable ux atom -${u0}*sin(2*PI*y/ly)*cos(2*PI*x/ly) +variable d0 atom ${rho0}-${u0}*${u0}*${rho0}*0.25*(cos(4*PI*x/lx)+cos(4*PI*y/ly))/${cs}/${cs} + +velocity all set v_ux v_uy 0.0 units box + +timestep ${dt_max} + +pair_style rheo ${cut} artificial/visc ${zeta} rho/damp ${Dr} +pair_coeff * * + +# ------ Fixes & computes ------ # + +fix 1 all rheo ${cut} RK1 8 shift +fix 2 all rheo/viscosity * constant ${eta} +fix 3 all rheo/pressure * linear +fix 4 all enforce2d + +compute rho all rheo/property/atom rho + +# ------ Output & Run ------ # + +thermo 200 +thermo_style custom step time ke press + +#dump 1 all custom 200 atomDump id type x y vx vy fx fy c_rho + +run 10000 \ No newline at end of file diff --git a/examples/rheo/taylor-green/log.17Apr2024.taylor.green.g++.4 b/examples/rheo/taylor-green/log.17Apr2024.taylor.green.g++.4 new file mode 100644 index 0000000000..6daf4a6eee --- /dev/null +++ b/examples/rheo/taylor-green/log.17Apr2024.taylor.green.g++.4 @@ -0,0 +1,224 @@ +LAMMPS (17 Apr 2024 - Development - patch_5May2020-18508-g3c0eaf6870-modified) +# ------ 2D Taylor Green vortex ------ # + +dimension 2 +units lj +atom_style rheo +boundary p p p +comm_modify vel yes +newton off + +# ------ Create simulation box ------ # + +variable n equal 1.0 +variable cut equal 3.0 + +region box block 0 40 0 40 -0.01 0.01 +create_box 1 box +Created orthogonal box = (0 0 -0.01) to (40 40 0.01) + 2 by 2 by 1 MPI processor grid +lattice sq ${n} +lattice sq 1 +Lattice spacing in x,y,z = 1 1 1 + +create_atoms 1 region box +Created 1600 atoms + using lattice units in orthogonal box = (0 0 -0.01) to (40 40 0.01) + create_atoms CPU = 0.001 seconds + +displace_atoms all random 0.1 0.1 0 135414 units box +Displacing atoms ... + +# ------ Model parameters ------ # + +variable rho0 equal 1.0 +variable mp equal ${rho0}/${n} +variable mp equal 1/${n} +variable mp equal 1/1 +variable cs equal 1.0 +variable eta equal 0.05 +variable zeta equal 1 +variable dt_max equal 0.1*${cut}/${cs}/3 +variable dt_max equal 0.1*3/${cs}/3 +variable dt_max equal 0.1*3/1/3 +variable Dr equal 0.1*${cut}*${cs} +variable Dr equal 0.1*3*${cs} +variable Dr equal 0.1*3*1 + +mass * ${mp} +mass * 1 +set group all rheo/rho ${rho0} +set group all rheo/rho 1 +Setting atom values ... + 1600 settings made for rheo/rho +set group all rheo/status 0 +Setting atom values ... + 1600 settings made for rheo/status + +variable u0 equal 0.05 +variable uy atom ${u0}*sin(2*PI*x/lx)*cos(2*PI*y/ly) +variable uy atom 0.05*sin(2*PI*x/lx)*cos(2*PI*y/ly) +variable ux atom -${u0}*sin(2*PI*y/ly)*cos(2*PI*x/ly) +variable ux atom -0.05*sin(2*PI*y/ly)*cos(2*PI*x/ly) +variable d0 atom ${rho0}-${u0}*${u0}*${rho0}*0.25*(cos(4*PI*x/lx)+cos(4*PI*y/ly))/${cs}/${cs} +variable d0 atom 1-${u0}*${u0}*${rho0}*0.25*(cos(4*PI*x/lx)+cos(4*PI*y/ly))/${cs}/${cs} +variable d0 atom 1-0.05*${u0}*${rho0}*0.25*(cos(4*PI*x/lx)+cos(4*PI*y/ly))/${cs}/${cs} +variable d0 atom 1-0.05*0.05*${rho0}*0.25*(cos(4*PI*x/lx)+cos(4*PI*y/ly))/${cs}/${cs} +variable d0 atom 1-0.05*0.05*1*0.25*(cos(4*PI*x/lx)+cos(4*PI*y/ly))/${cs}/${cs} +variable d0 atom 1-0.05*0.05*1*0.25*(cos(4*PI*x/lx)+cos(4*PI*y/ly))/1/${cs} +variable d0 atom 1-0.05*0.05*1*0.25*(cos(4*PI*x/lx)+cos(4*PI*y/ly))/1/1 + +velocity all set v_ux v_uy 0.0 units box + +timestep ${dt_max} +timestep 0.1 + +pair_style rheo ${cut} artificial/visc ${zeta} rho/damp ${Dr} +pair_style rheo 3 artificial/visc ${zeta} rho/damp ${Dr} +pair_style rheo 3 artificial/visc 1 rho/damp ${Dr} +pair_style rheo 3 artificial/visc 1 rho/damp 0.3 +pair_coeff * * + +# ------ Fixes & computes ------ # + +fix 1 all rheo ${cut} RK1 8 shift +fix 1 all rheo 3 RK1 8 shift +fix 2 all rheo/viscosity * constant ${eta} +fix 2 all rheo/viscosity * constant 0.05 +fix 3 all rheo/pressure * linear +fix 4 all enforce2d + +compute rho all rheo/property/atom rho + +# ------ Output & Run ------ # + +thermo 200 +thermo_style custom step time ke press + +dump 1 all custom 200 atomDump id type x y vx vy fx fy c_rho + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- @article{PalermoInPrep, + journal = {in prep}, + title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows}, + year = {2024}, + author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 25 25 1 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair rheo, perpetual, half/full from (2) + attributes: half, newton off + pair build: halffull/newtoff + stencil: none + bin: none + (2) compute RHEO/KERNEL, perpetual + attributes: full, newton off + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard + (3) compute RHEO/GRAD, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) compute RHEO/VSHIFT, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 6.835 | 6.835 | 6.835 Mbytes + Step Time KinEng Press + 0 0 0.00062497276 0.00062607301 + 200 20 0.00056200647 0.00056633785 + 400 40 0.00050570968 0.00051098771 + 600 60 0.00045586684 0.00046081672 + 800 80 0.00041124523 0.00041549607 + 1000 100 0.00037065341 0.00037412741 + 1200 120 0.00033391585 0.00033580899 + 1400 140 0.00030078316 0.00030057307 + 1600 160 0.00027093231 0.00026842603 + 1800 180 0.00024403239 0.00023839026 + 2000 200 0.0002197865 0.00021148941 + 2200 220 0.0001979269 0.00018659386 + 2400 240 0.00017822267 0.00016430442 + 2600 260 0.00016047141 0.00014408514 + 2800 280 0.00014448504 0.00012574125 + 3000 300 0.00013009159 0.00010869938 + 3200 320 0.00011713578 9.414951e-05 + 3400 340 0.00010547564 8.1900579e-05 + 3600 360 9.4982139e-05 7.1285649e-05 + 3800 380 8.5538983e-05 6.1571123e-05 + 4000 400 7.7040171e-05 5.3462572e-05 + 4200 420 6.9390317e-05 4.6338308e-05 + 4400 440 6.2503763e-05 3.9697323e-05 + 4600 460 5.6303766e-05 3.4234465e-05 + 4800 480 5.0721595e-05 3.0841338e-05 + 5000 500 4.5695301e-05 2.7788566e-05 + 5200 520 4.1169161e-05 2.5744409e-05 + 5400 540 3.7093059e-05 2.3912739e-05 + 5600 560 3.3421819e-05 2.2494185e-05 + 5800 580 3.0114735e-05 2.1594384e-05 + 6000 600 2.7135224e-05 2.1164421e-05 + 6200 620 2.4450446e-05 2.0979349e-05 + 6400 640 2.2030925e-05 2.0858567e-05 + 6600 660 1.9850196e-05 2.098115e-05 + 6800 680 1.7884553e-05 2.1134827e-05 + 7000 700 1.6112763e-05 2.1242242e-05 + 7200 720 1.4515783e-05 2.1312763e-05 + 7400 740 1.3076456e-05 2.1370947e-05 + 7600 760 1.1779327e-05 2.1332126e-05 + 7800 780 1.0610469e-05 2.1156562e-05 + 8000 800 9.5573298e-06 2.0898126e-05 + 8200 820 8.6085799e-06 2.0517958e-05 + 8400 840 7.7539888e-06 1.9841551e-05 + 8600 860 6.9843033e-06 1.9114769e-05 + 8800 880 6.2911575e-06 1.8362959e-05 + 9000 900 5.6669785e-06 1.7473404e-05 + 9200 920 5.1049208e-06 1.6452745e-05 + 9400 940 4.5987908e-06 1.5578629e-05 + 9600 960 4.1429972e-06 1.4427274e-05 + 9800 980 3.7324962e-06 1.3169649e-05 + 10000 1000 3.3627455e-06 1.1938723e-05 +Loop time of 38.2006 on 4 procs for 10000 steps with 1600 atoms + +Performance: 2261743.875 tau/day, 261.776 timesteps/s, 418.841 katom-step/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 | 8.2958 | 8.7273 | 9.3582 | 15.2 | 22.85 +Neigh | 0.034282 | 0.035689 | 0.037115 | 0.7 | 0.09 +Comm | 0.16788 | 0.17018 | 0.17278 | 0.4 | 0.45 +Output | 0.066977 | 0.06882 | 0.071704 | 0.7 | 0.18 +Modify | 28.483 | 28.793 | 28.962 | 3.6 | 75.37 +Other | | 0.4053 | | | 1.06 + +Nlocal: 400 ave 402 max 399 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Nghost: 307.25 ave 308 max 305 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 7618.25 ave 7697 max 7564 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +FullNghs: 13343 ave 13497 max 13258 min +Histogram: 1 1 1 0 0 0 0 0 0 1 + +Total # of neighbors = 53372 +Ave neighs/atom = 33.3575 +Neighbor list builds = 123 +Dangerous builds = 0 +Total wall time: 0:00:38 diff --git a/examples/triclinic/dump.8Apr24.general.g++.1 b/examples/triclinic/dump.8Apr24.general.g++.1 index 4e7a7d08e0..2452b17086 100644 --- a/examples/triclinic/dump.8Apr24.general.g++.1 +++ b/examples/triclinic/dump.8Apr24.general.g++.1 @@ -7,5 +7,5 @@ ITEM: BOX BOUNDS abc origin pp pp pp 9.9999999999999989e-01 9.9999999999999989e-01 0.0000000000000000e+00 0.0000000000000000e+00 9.9999999999999989e-01 9.9999999999999989e-01 1.0000000000000000e+00 0.0000000000000000e+00 ITEM: ATOMS id type x y z -1 1 0.141421 0.141421 0.1 -2 1 0.565685 0.565685 0.3 +1 1 0.2 -1.38778e-17 0.1 +2 1 0.8 -1.11022e-16 0.3 diff --git a/examples/triclinic/dump.8Apr24.general.g++.4 b/examples/triclinic/dump.8Apr24.general.g++.4 index 4e7a7d08e0..2452b17086 100644 --- a/examples/triclinic/dump.8Apr24.general.g++.4 +++ b/examples/triclinic/dump.8Apr24.general.g++.4 @@ -7,5 +7,5 @@ ITEM: BOX BOUNDS abc origin pp pp pp 9.9999999999999989e-01 9.9999999999999989e-01 0.0000000000000000e+00 0.0000000000000000e+00 9.9999999999999989e-01 9.9999999999999989e-01 1.0000000000000000e+00 0.0000000000000000e+00 ITEM: ATOMS id type x y z -1 1 0.141421 0.141421 0.1 -2 1 0.565685 0.565685 0.3 +1 1 0.2 -1.38778e-17 0.1 +2 1 0.8 -1.11022e-16 0.3 diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp index 0ddd24d21e..dfeaf24ce9 100644 --- a/lib/gpu/lal_base_dpd.cpp +++ b/lib/gpu/lal_base_dpd.cpp @@ -57,7 +57,7 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall, const double cell_size, const double gpu_split, FILE *_screen, const void *pair_program, const char *k_name, const int onetype, - const int extra_fields) { + const int extra_fields, bool need_charges) { screen=_screen; int gpu_nbor=0; @@ -73,7 +73,7 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall, _threads_per_atom=device->threads_per_atom(); - bool charge = false; + bool charge = need_charges; bool rot = false; bool vel = true; _extra_fields = extra_fields; diff --git a/lib/gpu/lal_base_dpd.h b/lib/gpu/lal_base_dpd.h index 64ec725d95..658147419d 100644 --- a/lib/gpu/lal_base_dpd.h +++ b/lib/gpu/lal_base_dpd.h @@ -53,7 +53,8 @@ class BaseDPD { const int maxspecial, const double cell_size, const double gpu_split, FILE *screen, const void *pair_program, const char *k_name, - const int onetype=0, const int extra_fields=0); + const int onetype=0, const int extra_fields=0, + bool need_charges=false); /// Estimate the overhead for GPU context changes and CPU driver void estimate_gpu_overhead(); diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp new file mode 100644 index 0000000000..aa2b73566c --- /dev/null +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -0,0 +1,238 @@ +/*************************************************************************** + lal_dpd_coul_slater_long.cpp + ------------------- + Eddy BARRAUD (IFPEN/Sorbonne) + + Class for acceleration of the dpd/coul/slater/long pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : May 28, 2024 + email : eddy.barraud@outlook.fr + ***************************************************************************/ + +#if defined(USE_OPENCL) +#include "dpd_coul_slater_long_cl.h" +#elif defined(USE_CUDART) +const char *dpd_coul_slater_long=0; +#else +#include "dpd_coul_slater_long_cubin.h" +#endif + +#include "lal_dpd_coul_slater_long.h" +#include +namespace LAMMPS_AL { +#define DPDCoulSlaterLongT DPDCoulSlaterLong + +extern Device device; + +template +DPDCoulSlaterLongT::DPDCoulSlaterLong() : BaseDPD(), _allocated(false) { +} + +template +DPDCoulSlaterLongT::~DPDCoulSlaterLong() { + clear(); +} + +template +int DPDCoulSlaterLongT::bytes_per_atom(const int max_nbors) const { + return this->bytes_per_atom_atomic(max_nbors); +} + +template +int DPDCoulSlaterLongT::init(const int ntypes, + double **host_cutsq, double **host_a0, + double **host_gamma, double **host_sigma, + double **host_cut_dpd, double **host_cut_dpdsq, + double **host_cut_slatersq, double *host_special_lj, + const bool tstat_only, + const int nlocal, const int nall, + const int max_nbors, const int maxspecial, + const double cell_size, + const double gpu_split, FILE *_screen, double *host_special_coul, + const double qqrd2e, const double g_ewald, double lamda) { + const int max_shared_types=this->device->max_shared_types(); + + int onetype=0; + #ifdef USE_OPENCL + if (maxspecial==0) + for (int i=1; i0) { + if (onetype>0) + onetype=-1; + else if (onetype==0) + onetype=i*max_shared_types+j; + } + if (onetype<0) onetype=0; + #endif + int extra_fields = 4; // round up to accomodate quadruples of numtyp values + // q + int success; + bool need_charges = true; + success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, + gpu_split,_screen,dpd_coul_slater_long,"k_dpd_coul_slater_long",onetype, extra_fields, need_charges); + + if (success!=0) + return success; + + // If atom type constants fit in shared memory use fast kernel + int lj_types=ntypes; + shared_types=false; + if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { + lj_types=max_shared_types; + shared_types=true; + } + + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write_coul(lj_types*lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + sp_cl.alloc(4,*(this->ucl_device),UCL_READ_ONLY); + for (int i=0; i<4; i++) { + host_write_coul[i]=host_special_coul[i]; + } + ucl_copy(sp_cl,host_write_coul,4,false); + + _lj_types=lj_types; + _qqrd2e=qqrd2e; + _g_ewald=g_ewald; + _lamda=lamda; + + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write(lj_types*lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + + for (int i=0; iucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,coeff,host_write,host_a0,host_gamma, + host_sigma,host_cut_dpd); + + cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,cutsq,host_write,host_cutsq, + host_cut_dpdsq,host_cut_slatersq); + + double special_sqrt[4]; + special_sqrt[0] = sqrt(host_special_lj[0]); + special_sqrt[1] = sqrt(host_special_lj[1]); + special_sqrt[2] = sqrt(host_special_lj[2]); + special_sqrt[3] = sqrt(host_special_lj[3]); + + UCL_H_Vec dview; + sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY); + dview.view(host_special_lj,4,*(this->ucl_device)); + ucl_copy(sp_lj,dview,false); + sp_sqrt.alloc(4,*(this->ucl_device),UCL_READ_ONLY); + dview.view(special_sqrt,4,*(this->ucl_device)); + ucl_copy(sp_sqrt,dview,false); + + _tstat_only = 0; + if (tstat_only) _tstat_only=1; + + _allocated=true; + this->_max_bytes=coeff.row_bytes()+cutsq.row_bytes()+sp_lj.row_bytes()+sp_sqrt.row_bytes(); + return 0; +} + +template +void DPDCoulSlaterLongT::clear() { + if (!_allocated) + return; + _allocated=false; + + coeff.clear(); + cutsq.clear(); + sp_lj.clear(); + sp_sqrt.clear(); + this->clear_atomic(); +} + +template +double DPDCoulSlaterLongT::host_memory_usage() const { + return this->host_memory_usage_atomic()+sizeof(DPDCoulSlaterLong); +} + +// --------------------------------------------------------------------------- +// Calculate energies, forces, and torques +// --------------------------------------------------------------------------- +template +int DPDCoulSlaterLongT::loop(const int eflag, const int vflag) { + + int nall = this->atom->nall(); + // signal that we need to transfer extra data from the host + + this->atom->extra_data_unavail(); + + numtyp4 *pextra=reinterpret_cast(&(this->atom->extra[0])); + + int n = 0; + int nstride = 1; + for (int i = 0; i < nall; i++) { + int idx = n+i*nstride; + numtyp4 v; + v.x = q[i]; + v.y = 0; + v.z = 0; + v.w = 0; + pextra[idx] = v; + } + this->atom->add_extra_data(); + + // Compute the block size and grid size to keep all cores busy + const int BX=this->block_size(); + int GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + + int ainum=this->ans->inum(); + int nbor_pitch=this->nbor->nbor_pitch(); + this->time_pair.start(); + if (shared_types) { + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &sp_lj, &sp_cl, &sp_sqrt, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, + &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, + &this->_dtinvsqrt, &this->_seed, &this->_timestep, + &_qqrd2e, &_g_ewald, &_lamda, + &this->_tstat_only, &this->_threads_per_atom); + } else { + this->k_pair.set_size(GX,BX); + this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &sp_cl, &sp_sqrt, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, + &this->_seed, &this->_timestep, + &_qqrd2e, &_g_ewald, &_lamda, + &this->_tstat_only, &this->_threads_per_atom); + } + this->time_pair.stop(); + return GX; +} + +template +void DPDCoulSlaterLongT::update_coeff(int ntypes, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut_dpd) +{ + UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + this->atom->type_pack4(ntypes,_lj_types,coeff,host_write,host_a0,host_gamma, + host_sigma,host_cut_dpd); +} + +// --------------------------------------------------------------------------- +// Get the extra data pointers from host +// --------------------------------------------------------------------------- + +template +void DPDCoulSlaterLongT::get_extra_data(double *host_q) { + q = host_q; +} + +template class DPDCoulSlaterLong; +} + + diff --git a/lib/gpu/lal_dpd_coul_slater_long.cu b/lib/gpu/lal_dpd_coul_slater_long.cu new file mode 100644 index 0000000000..d9679ccdfd --- /dev/null +++ b/lib/gpu/lal_dpd_coul_slater_long.cu @@ -0,0 +1,523 @@ +// ************************************************************************** +// dpd.cu +// ------------------- +// Eddy BARRAUD (IFPEN/Sorbonne) +// Trung Dac Nguyen (U Chicago) +// +// Device code for acceleration of the dpd/coul/slater/long pair style +// +// __________________________________________________________________________ +// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) +// __________________________________________________________________________ +// +// begin : May 28, 2024 +// email : eddy.barraud@outlook.fr +// *************************************************************************** + +#if defined(NV_KERNEL) || defined(USE_HIP) +#include "lal_aux_fun1.h" +#ifndef _DOUBLE_DOUBLE +_texture( pos_tex,float4); +_texture( vel_tex,float4); +#else +_texture_2d( pos_tex,int4); +_texture_2d( vel_tex,int4); +#endif +#else +#define pos_tex x_ +#define vel_tex v_ +#endif + +#define EPSILON (numtyp)1.0e-10 + +//#define _USE_UNIFORM_SARU_LCG +//#define _USE_UNIFORM_SARU_TEA8 +//#define _USE_GAUSSIAN_SARU_LCG + +#if !defined(_USE_UNIFORM_SARU_LCG) && !defined(_USE_UNIFORM_SARU_TEA8) && !defined(_USE_GAUSSIAN_SARU_LCG) +#define _USE_UNIFORM_SARU_LCG +#endif + +// References: +// 1. Y. Afshar, F. Schmid, A. Pishevar, S. Worley, Comput. Phys. Comm. 184 (2013), 1119–1128. +// 2. C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput. Phys. Comm. 230 (2011), 7191-7201. +// PRNG period = 3666320093*2^32 ~ 2^64 ~ 10^19 + +#define LCGA 0x4beb5d59 /* Full period 32 bit LCG */ +#define LCGC 0x2600e1f7 +#define oWeylPeriod 0xda879add /* Prime period 3666320093 */ +#define oWeylOffset 0x8009d14b +#define TWO_N32 0.232830643653869628906250e-9f /* 2^-32 */ + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns uniformly distributed random numbers u in [-1.0;1.0] +// using the inherent LCG, then multiply u with sqrt(3) to "match" +// with a normal random distribution. +// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12) +// Curly brackets to make variables local to the scope. +#ifdef _USE_UNIFORM_SARU_LCG +#define SQRT3 (numtyp)1.7320508075688772935274463 +#define saru(seed1, seed2, seed, timestep, randnum) { \ + unsigned int seed3 = seed + timestep; \ + seed3^=(seed1<<7)^(seed2>>6); \ + seed2+=(seed1>>4)^(seed3>>15); \ + seed1^=(seed2<<9)+(seed3<<8); \ + seed3^=0xA5366B4D*((seed2>>11) ^ (seed1<<1)); \ + seed2+=0x72BE1579*((seed1<<4) ^ (seed3>>16)); \ + seed1^=0x3F38A6ED*((seed3>>5) ^ (((signed int)seed2)>>22)); \ + seed2+=seed1*seed3; \ + seed1+=seed3 ^ (seed2>>2); \ + seed2^=((signed int)seed2)>>17; \ + unsigned int state = 0x79dedea3*(seed1^(((signed int)seed1)>>14)); \ + unsigned int wstate = (state + seed2) ^ (((signed int)state)>>8); \ + state = state + (wstate*(wstate^0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate>>1); \ + state = LCGA*state + LCGC; \ + wstate = wstate + oWeylOffset+((((signed int)wstate)>>31) & oWeylPeriod); \ + unsigned int v = (state ^ (state>>26)) + wstate; \ + unsigned int s = (signed int)((v^(v>>20))*0x6957f5a7); \ + randnum = SQRT3*(s*TWO_N32*(numtyp)2.0-(numtyp)1.0); \ +} +#endif + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns uniformly distributed random numbers u in [-1.0;1.0] using TEA8 +// then multiply u with sqrt(3) to "match" with a normal random distribution +// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12) +#ifdef _USE_UNIFORM_SARU_TEA8 +#define SQRT3 (numtyp)1.7320508075688772935274463 +#define k0 0xA341316C +#define k1 0xC8013EA4 +#define k2 0xAD90777D +#define k3 0x7E95761E +#define delta 0x9e3779b9 +#define rounds 8 +#define saru(seed1, seed2, seed, timestep, randnum) { \ + unsigned int seed3 = seed + timestep; \ + seed3^=(seed1<<7)^(seed2>>6); \ + seed2+=(seed1>>4)^(seed3>>15); \ + seed1^=(seed2<<9)+(seed3<<8); \ + seed3^=0xA5366B4D*((seed2>>11) ^ (seed1<<1)); \ + seed2+=0x72BE1579*((seed1<<4) ^ (seed3>>16)); \ + seed1^=0x3F38A6ED*((seed3>>5) ^ (((signed int)seed2)>>22)); \ + seed2+=seed1*seed3; \ + seed1+=seed3 ^ (seed2>>2); \ + seed2^=((signed int)seed2)>>17; \ + unsigned int state = 0x79dedea3*(seed1^(((signed int)seed1)>>14)); \ + unsigned int wstate = (state + seed2) ^ (((signed int)state)>>8); \ + state = state + (wstate*(wstate^0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate>>1); \ + unsigned int sum = 0; \ + for (int i=0; i < rounds; i++) { \ + sum += delta; \ + state += ((wstate<<4) + k0)^(wstate + sum)^((wstate>>5) + k1); \ + wstate += ((state<<4) + k2)^(state + sum)^((state>>5) + k3); \ + } \ + unsigned int v = (state ^ (state>>26)) + wstate; \ + unsigned int s = (signed int)((v^(v>>20))*0x6957f5a7); \ + randnum = SQRT3*(s*TWO_N32*(numtyp)2.0-(numtyp)1.0); \ +} +#endif + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns two uniformly distributed random numbers r1 and r2 in [-1.0;1.0], +// and uses the polar method (Marsaglia's) to transform to a normal random value +// This is used to compared with CPU DPD using RandMars::gaussian() +#ifdef _USE_GAUSSIAN_SARU_LCG +#define saru(seed1, seed2, seed, timestep, randnum) { \ + unsigned int seed3 = seed + timestep; \ + seed3^=(seed1<<7)^(seed2>>6); \ + seed2+=(seed1>>4)^(seed3>>15); \ + seed1^=(seed2<<9)+(seed3<<8); \ + seed3^=0xA5366B4D*((seed2>>11) ^ (seed1<<1)); \ + seed2+=0x72BE1579*((seed1<<4) ^ (seed3>>16)); \ + seed1^=0x3F38A6ED*((seed3>>5) ^ (((signed int)seed2)>>22)); \ + seed2+=seed1*seed3; \ + seed1+=seed3 ^ (seed2>>2); \ + seed2^=((signed int)seed2)>>17; \ + unsigned int state=0x12345678; \ + unsigned int wstate=12345678; \ + state = 0x79dedea3*(seed1^(((signed int)seed1)>>14)); \ + wstate = (state + seed2) ^ (((signed int)state)>>8); \ + state = state + (wstate*(wstate^0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate>>1); \ + unsigned int v, s; \ + numtyp r1, r2, rsq; \ + while (1) { \ + state = LCGA*state + LCGC; \ + wstate = wstate + oWeylOffset+((((signed int)wstate)>>31) & oWeylPeriod); \ + v = (state ^ (state>>26)) + wstate; \ + s = (signed int)((v^(v>>20))*0x6957f5a7); \ + r1 = s*TWO_N32*(numtyp)2.0-(numtyp)1.0; \ + state = LCGA*state + LCGC; \ + wstate = wstate + oWeylOffset+((((signed int)wstate)>>31) & oWeylPeriod); \ + v = (state ^ (state>>26)) + wstate; \ + s = (signed int)((v^(v>>20))*0x6957f5a7); \ + r2 = s*TWO_N32*(numtyp)2.0-(numtyp)1.0; \ + rsq = r1 * r1 + r2 * r2; \ + if (rsq < (numtyp)1.0) break; \ + } \ + numtyp fac = ucl_sqrt((numtyp)-2.0*log(rsq)/rsq); \ + randnum = r2*fac; \ +} +#endif + +__kernel void k_dpd_coul_slater_long(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict extra, + const __global numtyp4 *restrict coeff, + const int lj_types, + const __global numtyp *restrict sp_lj, + const __global numtyp *restrict sp_cl_in, + const __global numtyp *restrict sp_sqrt, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp3 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, + const __global numtyp4 *restrict v_, + const __global numtyp4 *restrict cutsq, + const numtyp dtinvsqrt, const int seed, + const int timestep, const numtyp qqrd2e, + const numtyp g_ewald, const numtyp lamda, + const int tstat_only, + const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + __local numtyp sp_cl[4]; + ///local_allocate_store_charge(); + + sp_cl[0]=sp_cl_in[0]; + sp_cl[1]=sp_cl_in[1]; + sp_cl[2]=sp_cl_in[2]; + sp_cl[3]=sp_cl_in[3]; + + int n_stride; + local_allocate_store_pair(); + + acctyp3 f; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp e_coul, energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } + + if (ii global squared cutoff + if (rsq DPD squared cutoff + if (rsq < cutsq[mtype].y && r > EPSILON) { + + numtyp rinv=ucl_recip(r); + numtyp delvx = iv.x - jv.x; + numtyp delvy = iv.y - jv.y; + numtyp delvz = iv.z - jv.z; + numtyp dot = delx*delvx + dely*delvy + delz*delvz; + numtyp wd = (numtyp)1.0 - r/coeff[mtype].w; + + unsigned int tag1=itag, tag2=jtag; + if (tag1 > tag2) { + tag1 = jtag; tag2 = itag; + } + + numtyp randnum = (numtyp)0.0; + saru(tag1, tag2, seed, timestep, randnum); + + // conservative force = a0 * wd, or 0 if tstat only + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + + if (!tstat_only) force_dpd = coeff[mtype].x*wd; + force_dpd -= coeff[mtype].y*wd*wd*dot*rinv; + force_dpd *= factor_dpd; + force_dpd += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; + force_dpd *=rinv; + + if (EVFLAG && eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; + energy += factor_dpd*e; + } + + }// if cut_dpdsq + + // apply Slater electrostatic force if distance below Slater cutoff + // and the two species have a slater coeff + // cutsq[mtype].z -> Coulombic squared cutoff + if ( cutsq[mtype].z != 0.0 && rsq < cutsq[mtype].z){ + numtyp r2inv=ucl_recip(rsq); + numtyp _erfc; + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + numtyp prefactor = extra[j].x; + prefactor *= qqrd2e * cutsq[mtype].z * qtmp/r; + numtyp rlamdainv = r * lamdainv; + numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv); + numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); + force_coul = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term); + if (factor_coul > (numtyp)0) force_coul -= factor_coul*prefactor*((numtyp)1.0-slater_term); + force_coul *= r2inv; + + if (EVFLAG && eflag) { + numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv; + numtyp e = prefactor*(_erfc-e_slater); + if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); + e_coul += e; + } + } // if cut_coulsq + + numtyp force = force_coul + force_dpd; + f.x += delx*force; + f.y += dely*force; + f.z += delz*force; + + if (EVFLAG && vflag) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + + } // if cutsq + + } // for nbor + } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); +} + +__kernel void k_dpd_coul_slater_long_fast(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict extra, + const __global numtyp4 *restrict coeff_in, + const __global numtyp *restrict sp_lj_in, + const __global numtyp *restrict sp_cl_in, + const __global numtyp *restrict sp_sqrt_in, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp3 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, + const __global numtyp4 *restrict v_, + const __global numtyp4 *restrict cutsq_in, + const numtyp dtinvsqrt, const int seed, + const int timestep, const numtyp qqrd2e, + const numtyp g_ewald, const numtyp lamda, + const int tstat_only, + const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp4 cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp sp_lj[4]; + __local numtyp sp_sqrt[4]; + /// COUL Init + __local numtyp sp_cl[4]; + if (tid<4) { + sp_lj[tid]=sp_lj_in[tid]; + sp_sqrt[tid]=sp_sqrt_in[tid]; + sp_cl[tid]=sp_cl_in[tid]; + } + if (tid DPD squared cutoff + if (rsq < cutsq[mtype].y && r > EPSILON) { + + numtyp rinv=ucl_recip(r); + numtyp delvx = iv.x - jv.x; + numtyp delvy = iv.y - jv.y; + numtyp delvz = iv.z - jv.z; + numtyp dot = delx*delvx + dely*delvy + delz*delvz; + numtyp wd = (numtyp)1.0 - r/coeff[mtype].w; + + unsigned int tag1=itag, tag2=jtag; + if (tag1 > tag2) { + tag1 = jtag; tag2 = itag; + } + + numtyp randnum = (numtyp)0.0; + saru(tag1, tag2, seed, timestep, randnum); + + // conservative force = a0 * wd, or 0 if tstat only + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd + + if (!tstat_only) force_dpd = coeff[mtype].x*wd; + force_dpd -= coeff[mtype].y*wd*wd*dot*rinv; + force_dpd *= factor_dpd; + force_dpd += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; + force_dpd *=rinv; + + if (EVFLAG && eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; + energy += factor_dpd*e; + } + + }// if cut_dpdsq + + // apply Slater electrostatic force if distance below Slater cutoff + // and the two species have a slater coeff + // cutsq[mtype].z -> Coulombic squared cutoff + if ( cutsq[mtype].z != 0.0 && rsq < cutsq[mtype].z){ + numtyp r2inv=ucl_recip(rsq); + numtyp _erfc; + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + numtyp prefactor = extra[j].x; + prefactor *= qqrd2e * cutsq[mtype].z * qtmp/r; + numtyp rlamdainv = r * lamdainv; + numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv); + numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); + force_coul = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term); + if (factor_coul > (numtyp)0) force_coul -= factor_coul*prefactor*((numtyp)1.0-slater_term); + force_coul *= r2inv; + + if (EVFLAG && eflag) { + numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv; + numtyp e_sf = prefactor*(_erfc-e_slater); + if (factor_coul > (numtyp)0) e_sf -= factor_coul*prefactor*((numtyp)1.0 - e_slater); + e_coul += e_sf; + } + } // if cut_coulsq + + numtyp force = force_coul + force_dpd; + f.x += delx*force; + f.y += dely*force; + f.z += delz*force; + + if (EVFLAG && vflag) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + + } // if cutsq + + } // for nbor + } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); +} + diff --git a/lib/gpu/lal_dpd_coul_slater_long.h b/lib/gpu/lal_dpd_coul_slater_long.h new file mode 100644 index 0000000000..1870255998 --- /dev/null +++ b/lib/gpu/lal_dpd_coul_slater_long.h @@ -0,0 +1,100 @@ +/*************************************************************************** + lal_dpd_coul_slater_long.h + ------------------- + Eddy BARRAUD (IFPEN/Sorbonne) + + Class for acceleration of the dpd/coul/slater/long pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : May 28, 2024 + email : eddy.barraud@outlook.fr + ***************************************************************************/ + +#ifndef LAL_DPD_CHARGED_H +#define LAL_DPD_CHARGED_H + +#include "lal_base_dpd.h" + +namespace LAMMPS_AL { + +template +class DPDCoulSlaterLong : public BaseDPD { + public: + DPDCoulSlaterLong(); + ~DPDCoulSlaterLong(); + + /// Clear any previous data and set up for a new LAMMPS run + /** \param max_nbors initial number of rows in the neighbor matrix + * \param cell_size cutoff + skin + * \param gpu_split fraction of particles handled by device + * + * Returns: + * - 0 if successful + * - -1 if fix gpu not found + * - -3 if there is an out of memory error + * - -4 if the GPU library was not compiled for GPU + * - -5 Double precision is not supported on card **/ + int init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, + double **host_cut_slatersq, double *host_special_lj, bool tstat_only, const int nlocal, + const int nall, const int max_nbors, const int maxspecial, const double cell_size, + const double gpu_split, FILE *screen, double *host_special_coul, const double qqrd2e, + const double g_ewald, const double lamda); + + /// Clear all host and device data + /** \note This is called at the beginning of the init() routine **/ + void clear(); + + /// Returns memory usage on device per atom + int bytes_per_atom(const int max_nbors) const; + + /// Total host memory used by library for pair style + double host_memory_usage() const; + + /// Update coeff if needed (tstat only) + void update_coeff(int ntypes, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut_dpd ); + + void get_extra_data(double *host_q); + + // --------------------------- TYPE DATA -------------------------- + + /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd + UCL_D_Vec coeff; + + /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.w = cut_slatersq + UCL_D_Vec cutsq; + + /// Special LJ values + UCL_D_Vec sp_lj, sp_sqrt; + + /// Special Coul values [0-3] + UCL_D_Vec sp_cl; + + + /// If atom type constants fit in shared memory, use fast kernels + bool shared_types; + + /// Number of atom types + int _lj_types; + + /// Only used for thermostat + int _tstat_only; + + /// Coulombic terms + numtyp _qqrd2e, _g_ewald, _lamda; + + /// pointer to host data for atom charge + double *q; + + private: + bool _allocated; + int loop(const int eflag, const int vflag); +}; + +} + +#endif diff --git a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp new file mode 100644 index 0000000000..ceed1b85be --- /dev/null +++ b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp @@ -0,0 +1,142 @@ +/*************************************************************************** + lal_dpd_coul_slater_long_ext.cpp + ------------------- + Eddy BARRAUD (IFPEN/Sorbonne) + + Functions for LAMMPS access to dpd/coul/slater/long acceleration routines. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : May 28, 2024 + email : eddy.barraud@outlook.fr + ***************************************************************************/ + +#include +#include +#include + +#include "lal_dpd_coul_slater_long.h" + +using namespace std; +using namespace LAMMPS_AL; + +static DPDCoulSlaterLong DPDCMF; + +// --------------------------------------------------------------------------- +// Allocate memory on host and device and copy constants to device +// --------------------------------------------------------------------------- +int dpd_coul_slater_long_gpu_init(const int ntypes, double **host_cutsq, double **host_a0, + double **host_gamma, double **host_sigma, double **host_cut_dpd, + double **host_cut_dpdsq, double **host_cut_slatersq, + double *special_lj, const int inum, const int nall, + const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double *host_special_coul, const double qqrd2e, + const double g_ewald, const double lamda) { + DPDCMF.clear(); + gpu_mode=DPDCMF.device->gpu_mode(); + double gpu_split=DPDCMF.device->particle_split(); + int first_gpu=DPDCMF.device->first_device(); + int last_gpu=DPDCMF.device->last_device(); + int world_me=DPDCMF.device->world_me(); + int gpu_rank=DPDCMF.device->gpu_rank(); + int procs_per_gpu=DPDCMF.device->procs_per_gpu(); + + DPDCMF.device->init_message(screen,"dpd",first_gpu,last_gpu); + + bool message=false; + if (DPDCMF.device->replica_me()==0 && screen) + message=true; + + if (message) { + fprintf(screen,"Initializing Device and compiling on process 0..."); + fflush(screen); + } + + int init_ok=0; + if (world_me==0) + init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, host_cut_dpd, + host_cut_dpdsq, host_cut_slatersq, special_lj, false, inum, nall, + max_nbors, maxspecial, cell_size, gpu_split, screen, host_special_coul, + qqrd2e, g_ewald, lamda); + + DPDCMF.device->world_barrier(); + if (message) + fprintf(screen,"Done.\n"); + + for (int i=0; iserialize_init(); + if (message) + fprintf(screen,"Done.\n"); + } + if (message) + fprintf(screen,"\n"); + + if (init_ok==0) + DPDCMF.estimate_gpu_overhead(); + return init_ok; +} + +void dpd_coul_slater_long_gpu_clear() { + DPDCMF.clear(); +} + +int ** dpd_coul_slater_long_gpu_compute_n(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, bool &success, + double **host_v, const double dtinvsqrt, + const int seed, const int timestep, + double *boxlo, double *prd) { + return DPDCMF.compute(ago, inum_full, nall, host_x, host_type, sublo, + subhi, tag, nspecial, special, eflag, vflag, eatom, + vatom, host_start, ilist, jnum, cpu_time, success, + host_v, dtinvsqrt, seed, timestep, boxlo, prd); +} + +void dpd_coul_slater_long_gpu_compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, tagint *tag, + double **host_v, const double dtinvsqrt, + const int seed, const int timestep, + const int nlocal, double *boxlo, double *prd) { + DPDCMF.compute(ago, inum_full, nall, host_x, host_type, ilist, numj, + firstneigh, eflag, vflag, eatom, vatom, host_start, cpu_time, success, + tag, host_v, dtinvsqrt, seed, timestep, nlocal, boxlo, prd); +} + +void dpd_coul_slater_long_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut_dpd) +{ + DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma, host_cut_dpd); +} + +void dpd_coul_slater_long_gpu_get_extra_data(double *host_q) { + DPDCMF.get_extra_data(host_q); +} + +double dpd_coul_slater_long_gpu_bytes() { + return DPDCMF.host_memory_usage(); +} + + diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 4a158cb31f..66501a74e9 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -16,8 +16,10 @@ parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script") # settings +# Note: must also adjust check for supported API versions in +# fix_plumed.cpp when version changes from v2.n.x to v2.n+1.y -version = "2.8.3" +version = "2.9.1" mode = "static" # help message @@ -46,7 +48,9 @@ checksums = { \ '2.8.1' : '6bfe72ebdae63dc38a9ca27d9b0e08f8', \ '2.8.2' : '599092b6a0aa6fff992612537ad98994', \ '2.8.3' : '76d23cd394eba9e6530316ed1184e219', \ + '2.8.4' : '9f59c4f9bda86fe5bef19543c295a981', \ '2.9.0' : '661eabeebee05cf84bbf9dc23d7d5f46', \ + '2.9.1' : 'c3b2d31479c1e9ce211719d40e9efbd7', \ } # parse and process arguments diff --git a/lib/qmmm/Makefile.gfortran-cmake b/lib/qmmm/Makefile.gfortran-cmake index 7a467a5e1c..36cb04617b 100644 --- a/lib/qmmm/Makefile.gfortran-cmake +++ b/lib/qmmm/Makefile.gfortran-cmake @@ -46,8 +46,8 @@ QELIBS += -lgfortran -lmpi_mpifh # part 3: add-on libraries and main library for LAMMPS sinclude ../../src/Makefile.package -LAMMPSFLAGS = $(shell pkgconf liblammps --cflags) -LAMMPSLIB = $(shell pkgconf liblammps --libs) +LAMMPSFLAGS = $(shell pkg-config --cflags liblammps) +LAMMPSLIB = $(shell pkg-config --libs liblammps) # part 4: local QM/MM library and progams SRC=pwqmmm.c libqmmm.c diff --git a/lib/qmmm/README b/lib/qmmm/README index 02401e3293..9e2b7e72f5 100644 --- a/lib/qmmm/README +++ b/lib/qmmm/README @@ -101,7 +101,7 @@ Makefile.gfortran-cmake and make adjustments to the makefile variables according to the comments in the file. You probably need to adjust the QETOPDIR variable to point to the location of your QE compilation/installation. -Please also check that the command "pkgconf liblammps --libs" works. +Please also check that the command "pkg-config --libs liblammps" works. Then you should be able to compile the QM/MM executable with: make -f Makefile.gfortran-cmake pwqmmm.x diff --git a/lib/rheo/Makefile.lammps b/lib/rheo/Makefile.lammps new file mode 100644 index 0000000000..ec58740370 --- /dev/null +++ b/lib/rheo/Makefile.lammps @@ -0,0 +1,14 @@ +# Settings that the LAMMPS build will import when this package is installed + +ifeq ($(strip $(shell pkg-config --version)),) + # manual configuration w/o pkg-config/pkgconf + # change this to -I/path/to/your/lib/gsl/include/ + rheo_SYSINC = -I../../lib/rheo/gsl/include/ + + # change this to -L/path/to/your/lib/gsl/lib/ + rheo_SYSLIB = -L../../lib/rheo/gsl/lib/ -lgsl -lgslcblas +else + # autodetect GSL settings from pkg-config/pkgconf + rheo_SYSINC = $(shell pkg-config --cflags gsl) + rheo_SYSLIB = $(shell pkg-config --libs gsl) +endif diff --git a/lib/rheo/README b/lib/rheo/README new file mode 100644 index 0000000000..ae421b6e80 --- /dev/null +++ b/lib/rheo/README @@ -0,0 +1,7 @@ +This directory has a Makefile.lammps file with settings that allows LAMMPS to +dynamically link to the GSL library. This is required to use the RHEO package +in a LAMMPS input script. If you have the pkg-config command available, it +will automatically import the GSL settings. Otherwise they will have to be +added manually. + +See the header of Makefile.lammps for more info. diff --git a/potentials/Nb.uf3 b/potentials/Nb.uf3 new file mode 100644 index 0000000000..5f1cdb6f63 --- /dev/null +++ b/potentials/Nb.uf3 @@ -0,0 +1,136 @@ +#UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: Ajinkya_Hire CITATION: +2B Nb Nb 0 3 nk +8.0 31 +0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 +27 +79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 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@@ -87,6 +87,7 @@ adp ADP angular dependent potential airebo AI-REBO potentials bop.table BOP potential, tabulated form cdeam concentration-dependent EAM +cgdna potential files for styles in the CG-DNA package comb COMB potential comb3 COMB3 potential eam embedded atom method (EAM) single element, DYNAMO funcfl format @@ -118,4 +119,5 @@ sw Stillinger-Weber potential tersoff Tersoff potential tersoff.mod modified Tersoff potential tersoff.zbl Tersoff with ZBL core +uf3 UF3 potential vashishta Vashishta 2-body and 3-body potential diff --git a/potentials/Ta_coeff.pod b/potentials/Ta_coeff.pod index 5222e9e600..ab5e5fd43a 100644 --- a/potentials/Ta_coeff.pod +++ b/potentials/Ta_coeff.pod @@ -1,33 +1,33 @@ -POD_coefficients: 32 --4.44242 -4.10219 -2.36987 -3.92184 --0.83796 --0.79457 --0.26230 --21.24294 --15.38460 --38.44056 -8.29872 --42.54514 -2.79976 -3.76109 -5.23499 -0.04878 -2.96006 -0.09101 --0.19257 --0.24326 --0.16735 -0.53738 -0.02236 --0.00154 -0.02488 --0.00565 -0.07672 --0.05894 --0.05604 --0.12664 -0.11723 -0.00262 +model_coefficients: 32 0 0 +-4.45745 +29.40034 +-13.69439 +-0.32907 +-0.14786 +-1.35221 +-0.59315 +-26.30409 +-33.37233 +162.42473 +144.67248 +-149.50021 +1.78603 +2.49026 +-11.04768 +-11.14333 +12.40537 +0.48284 +0.39345 +-2.25812 +-1.38908 +1.31551 +0.02974 +-0.05094 +-0.21177 +0.12127 +0.23170 +0.02426 +-0.15305 +-0.10803 +0.25628 +0.01291 diff --git a/potentials/Ta_param.pod b/potentials/Ta_param.pod index 888dcb1b34..f5dbaf9254 100644 --- a/potentials/Ta_param.pod +++ b/potentials/Ta_param.pod @@ -1,4 +1,3 @@ -# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 # chemical element symbols species Ta @@ -11,28 +10,37 @@ rin 1.0 # outer cut-off radius rcut 5.0 +# use only for enviroment-adaptive potentials +number_of_environment_clusters 1 + +# principal_components of local descriptors +number_of_principal_components 2 + # polynomial degrees for radial basis functions bessel_polynomial_degree 3 inverse_polynomial_degree 6 -# one-body potential -onebody 1 - # two-body linear POD potential twobody_number_radial_basis_functions 6 # three-body linear POD potential threebody_number_radial_basis_functions 5 -threebody_number_angular_basis_functions 5 +threebody_angular_degree 4 -# four-body linear SNAP potential -fourbody_snap_twojmax 0 +# four-body linear POD potential +fourbody_number_radial_basis_functions 0 +fourbody_angular_degree 0 -# quadratic POD potential -quadratic_pod_potential 0 +# five-body linear POD potential +fivebody_number_radial_basis_functions 0 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 -# Add the following basename to the name of output files -basename_for_output_files Ta -# number of digits after the decimal point -precision_for_pod_coefficients 5 diff --git a/potentials/oxdna2_lj.cgdna b/potentials/oxdna2_lj.cgdna new file mode 100644 index 0000000000..15c82f52c6 --- /dev/null +++ b/potentials/oxdna2_lj.cgdna @@ -0,0 +1,11 @@ +# DATE: 2024-04-21 UNITS: lj CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk CITATION: Snodin, Randisi, Mosayebi, Šulc et. al., J Chem Phys, 142, 23 (2015) +# +* fene 2.0 0.25 0.7564 +* * excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +* * stk 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 +* * hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +1 4 hbond 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 +2 3 hbond 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 +* * 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 +* * 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 +* * dh 0.815 diff --git a/potentials/oxdna2_real.cgdna b/potentials/oxdna2_real.cgdna new file mode 100644 index 0000000000..fa42412f2b --- /dev/null +++ b/potentials/oxdna2_real.cgdna @@ -0,0 +1,11 @@ +# DATE: 2024-04-26 UNITS: real CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk +# +* fene 11.92337812042065 2.1295 6.4430152 +* * excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +* * stk 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +* * hbond 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +1 4 hbond 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +2 3 hbond 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +* * xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0.0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +* * coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 40.0 3.116592653589793 +* * dh 0.815 diff --git a/potentials/oxdna_lj.cgdna b/potentials/oxdna_lj.cgdna new file mode 100644 index 0000000000..e737d68e15 --- /dev/null +++ b/potentials/oxdna_lj.cgdna @@ -0,0 +1,10 @@ +# DATE: 2024-04-21 UNITS: lj CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk CITATION: Ouldridge, Louis, and Doye, J Chem Phys, 134, 8 (2011) +# +* fene 2.0 0.25 0.7525 +* * excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +* * stk 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 +* * hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +1 4 hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +2 3 hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +* * 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 +* * 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 diff --git a/potentials/oxdna_real.cgdna b/potentials/oxdna_real.cgdna new file mode 100644 index 0000000000..d687cbe1f4 --- /dev/null +++ b/potentials/oxdna_real.cgdna @@ -0,0 +1,10 @@ +# DATE: 2024-04-26 UNITS: real CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk +# +* fene 11.92337812042065 2.1295 6.409795 +* * excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +* * stk 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +* * hbond 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +1 4 hbond 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +2 3 hbond 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +* * xstk 3.902852174 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0.0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +* * coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 -0.65 2.0 -0.65 diff --git a/potentials/oxrna2_lj.cgdna b/potentials/oxrna2_lj.cgdna new file mode 100644 index 0000000000..f4e7c59dbb --- /dev/null +++ b/potentials/oxrna2_lj.cgdna @@ -0,0 +1,12 @@ +# DATE: 2024-04-19 UNITS: lj CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk CITATION: Šulc, Romano, Ouldridge, Rovigatti, Doye, Louis, J Chem Phys, 140, 23 (2014) +# +* fene 2.0 0.25 0.761070781051 +* * excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +* * stk 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 +* * hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +1 4 hbond 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 +2 3 hbond 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 +3 4 hbond 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 +* * 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 +* * 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 +* * dh 1.02455 diff --git a/potentials/oxrna2_real.cgdna b/potentials/oxrna2_real.cgdna new file mode 100644 index 0000000000..10a8d8a8b5 --- /dev/null +++ b/potentials/oxrna2_real.cgdna @@ -0,0 +1,12 @@ +# DATE: 2024-04-26 UNITS: real CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk +# +* fene 11.92337812042065 2.1295 6.482800913 +* * excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +* * stk 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +* * hbond 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +1 4 hbond 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +2 3 hbond 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +3 4 hbond 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +* * xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 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 +* * coaxstk 6.57330882442206 4.259 5.1108 3.57756 4.94044 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 +* * dh 1.02455 diff --git a/python/lammps/core.py b/python/lammps/core.py index 9ab6661df5..8966a77440 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -891,7 +891,7 @@ class lammps(object): # set length of vector for items that are not a scalar vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3, 'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3, - 'special_lj':4, 'special_coul':4 } + 'special_lj':4, 'special_coul':4, 'procgrid':3 } if name in vec_dict: veclen = vec_dict[name] elif name == 'respa_dt': diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 7dd3823bbf..96384255c2 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -796,18 +796,16 @@ class PyLammps(object): comm = {} comm['nprocs'] = self.lmp.extract_setting("world_size") comm['nthreads'] = self.lmp.extract_setting("nthreads") + comm['proc_grid'] = comm['procgrid'] = self.lmp.extract_global("procgrid") + idx = self.lmp.extract_setting("comm_style") + comm['comm_style'] = ('brick', 'tiled')[idx] + idx = self.lmp.extract_setting("comm_style") + comm['comm_layout'] = ('uniform', 'nonuniform', 'irregular')[idx] + comm['ghost_velocity'] = self.lmp.extract_setting("ghost_velocity") == 1 for line in output: if line.startswith("MPI library"): comm['mpi_version'] = line.split(':')[1].strip() - elif line.startswith("Comm style"): - parts = self._split_values(line) - comm['comm_style'] = self._get_pair(parts[0])[1] - comm['comm_layout'] = self._get_pair(parts[1])[1] - elif line.startswith("Processor grid"): - comm['proc_grid'] = [int(x) for x in self._get_pair(line)[1].split('x')] - elif line.startswith("Communicate velocities for ghost atoms"): - comm['ghost_velocity'] = (self._get_pair(line)[1] == "yes") return comm def _parse_element_list(self, output): diff --git a/src/.gitignore b/src/.gitignore index b145f81159..5b13a7d55a 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -109,6 +109,8 @@ /pair_pod.cpp /pair_pod.h +/eapod.cpp +/eapod.h /fitpod_command.cpp /fitpod_command.h /mlpod.cpp @@ -169,6 +171,17 @@ /rann_*.cpp /rann_*.h +/pair_uf3.cpp +/pair_uf3.h +/uf3_bspline_basis2.cpp +/uf3_bspline_basis2.h +/uf3_bspline_basis3.cpp +/uf3_bspline_basis3.h +/uf3_pair_bspline.cpp +/uf3_pair_bspline.h +/uf3_triplet_bspline.cpp +/uf3_triplet_bspline.h + /compute_test_nbl.cpp /compute_test_nbl.h /pair_multi_lucy.cpp @@ -232,10 +245,21 @@ /pair_tdpd.cpp /pair_tdpd.h +/*rheo*.cpp +/*rheo*.h + /compute_grid.cpp /compute_grid.h /compute_grid_local.cpp /compute_grid_local.h +/compute_pod_atom.cpp +/compute_pod_atom.h +/compute_pod_global.cpp +/compute_pod_global.h +/compute_pod_local.cpp +/compute_pod_local.h +/compute_podd_atom.cpp +/compute_podd_atom.h /compute_sna_atom.cpp /compute_sna_atom.h /compute_snad_atom.cpp @@ -677,6 +701,8 @@ /compute_viscosity_cos.h /compute_voronoi_atom.cpp /compute_voronoi_atom.h +/constants_oxdna.cpp +/constants_oxdna.h /dihedral_charmm.cpp /dihedral_charmm.h /dihedral_class2.cpp @@ -767,6 +793,8 @@ /fix_acks2_reaxff.h /fix_adapt_fep.cpp /fix_adapt_fep.h +/fix_add_heat.cpp +/fix_add_heat.h /fix_addtorque.cpp /fix_addtorque.h /fix_append_atoms.cpp @@ -1704,6 +1732,8 @@ /pair_dpd.h /pair_dpd_tstat.cpp /pair_dpd_tstat.h +/pair_dpd_coul_slater_long.cpp +/pair_dpd_coul_slater_long.h /pair_dpd_ext.cpp /pair_dpd_ext.h /pair_dpd_ext_tstat.cpp diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp index e8521df32a..130080b349 100644 --- a/src/BPM/bond_bpm.cpp +++ b/src/BPM/bond_bpm.cpp @@ -18,6 +18,7 @@ #include "comm.h" #include "domain.h" #include "error.h" +#include "fix.h" #include "fix_bond_history.h" #include "fix_store_local.h" #include "fix_update_special_bonds.h" @@ -53,10 +54,14 @@ BondBPM::BondBPM(LAMMPS *_lmp) : pack_choice(nullptr), output_data(nullptr) { overlay_flag = 0; + ignore_special_flag = 0; prop_atom_flag = 0; break_flag = 1; nvalues = 0; + nhistory = 0; + update_flag = 0; + r0_max_estimate = 0.0; max_stretch = 1.0; @@ -64,10 +69,10 @@ BondBPM::BondBPM(LAMMPS *_lmp) : // this is so final order of Modify:fix will conform to input script // BondHistory technically only needs this if updateflag = 1 - id_fix_dummy = utils::strdup("BPM_DUMMY"); + id_fix_dummy = utils::strdup(fmt::format("BPM_DUMMY_{}", instance_total)); modify->add_fix(fmt::format("{} all DUMMY ", id_fix_dummy)); - id_fix_dummy2 = utils::strdup("BPM_DUMMY2"); + id_fix_dummy2 = utils::strdup(fmt::format("BPM_DUMMY2_{}", instance_total)); modify->add_fix(fmt::format("{} all DUMMY ", id_fix_dummy2)); if (lmp->citeme) lmp->citeme->add(cite_bpm); @@ -82,7 +87,7 @@ BondBPM::~BondBPM() if (id_fix_dummy) modify->delete_fix(id_fix_dummy); if (id_fix_dummy2) modify->delete_fix(id_fix_dummy2); if (id_fix_update) modify->delete_fix(id_fix_update); - if (id_fix_bond_history) modify->delete_fix(id_fix_bond_history); + if (fix_bond_history) modify->delete_fix(id_fix_bond_history); if (id_fix_store_local) modify->delete_fix(id_fix_store_local); if (id_fix_prop_atom) modify->delete_fix(id_fix_prop_atom); @@ -109,39 +114,46 @@ void BondBPM::init_style() fix_store_local->nvalues = nvalues; } - if (overlay_flag) { - if (force->special_lj[1] != 1.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 || - force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0) - error->all(FLERR, - "With overlay/pair yes, BPM bond styles require a value of 1.0 for all special_bonds weights"); - if (id_fix_update) { - modify->delete_fix(id_fix_update); - delete[] id_fix_update; - id_fix_update = nullptr; - } - } else { - // Require atoms know about all of their bonds and if they break - if (force->newton_bond && break_flag) - error->all(FLERR, "With overlay/pair no, or break yes, BPM bond styles require Newton bond off"); + if (!ignore_special_flag) { + if (overlay_flag) { + if (force->special_lj[1] != 1.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 || + force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0) + error->all(FLERR, + "With overlay/pair yes, BPM bond styles require a value of 1.0 for all special_bonds weights"); + if (id_fix_update) { + modify->delete_fix(id_fix_update); + delete[] id_fix_update; + id_fix_update = nullptr; + } + } else { + // Require atoms know about all of their bonds and if they break + if (force->newton_bond && break_flag) + error->all(FLERR, "With overlay/pair no, or break yes, BPM bond styles require Newton bond off"); - // special lj must be 0 1 1 to censor pair forces between bonded particles - if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) - error->all(FLERR, - "With overlay/pair no, BPM bond styles require special LJ weights = 0,1,1"); - // if bonds can break, special coulomb must be 1 1 1 to ensure all pairs are included in the - // neighbor list and 1-3 and 1-4 special bond lists are skipped - if (break_flag && (force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || - force->special_coul[3] != 1.0)) - error->all(FLERR, - "With overlay/pair no, and break yes, BPM bond styles requires special Coulomb weights = 1,1,1"); + // special lj must be 0 1 1 to censor pair forces between bonded particles + if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) + error->all(FLERR, + "With overlay/pair no, BPM bond styles require special LJ weights = 0,1,1"); + // if bonds can break, special coulomb must be 1 1 1 to ensure all pairs are included in the + // neighbor list and 1-3 and 1-4 special bond lists are skipped + if (break_flag && (force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || + force->special_coul[3] != 1.0)) + error->all(FLERR, + "With overlay/pair no, and break yes, BPM bond styles requires special Coulomb weights = 1,1,1"); - if (id_fix_dummy && break_flag) { - id_fix_update = utils::strdup("BPM_UPDATE_SPECIAL_BONDS"); - fix_update_special_bonds = dynamic_cast(modify->replace_fix( - id_fix_dummy, fmt::format("{} all UPDATE_SPECIAL_BONDS", id_fix_update), 1)); - delete[] id_fix_dummy; - id_fix_dummy = nullptr; + if (id_fix_dummy && break_flag) { + id_fix_update = utils::strdup("BPM_UPDATE_SPECIAL_BONDS"); + fix_update_special_bonds = dynamic_cast(modify->replace_fix( + id_fix_dummy, fmt::format("{} all UPDATE_SPECIAL_BONDS", id_fix_update), 1)); + delete[] id_fix_dummy; + id_fix_dummy = nullptr; + } } + + // special 1-3 and 1-4 weights must be 1 to prevent building 1-3 and 1-4 special bond lists + if (force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 || force->special_coul[2] != 1.0 || + force->special_coul[3] != 1.0) + error->all(FLERR, "Bond style bpm requires 1-3 and 1-4 special weights of 1.0"); } if (force->angle || force->dihedral || force->improper) @@ -149,10 +161,16 @@ void BondBPM::init_style() if (atom->molecular == 2) error->all(FLERR, "Bond style bpm cannot be used with atom style template"); - // special 1-3 and 1-4 weights must be 1 to prevent building 1-3 and 1-4 special bond lists - if (force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 || force->special_coul[2] != 1.0 || - force->special_coul[3] != 1.0) - error->all(FLERR, "Bond style bpm requires 1-3 and 1-4 special weights of 1.0"); + // find all instances of bond history to delete/shift data + // (bond hybrid may create multiple) + histories = modify->get_fix_by_style("BOND_HISTORY"); + n_histories = histories.size(); + + // If a bond type isn't set, must be using bond style hybrid + hybrid_flag = 0; + for (int i = 1; i <= atom->nbondtypes; i++) + if (!setflag[i]) hybrid_flag = 1; + fix_bond_history->setflag = setflag; } /* ---------------------------------------------------------------------- @@ -269,6 +287,14 @@ void BondBPM::settings(int narg, char **arg) } } } + + // Set up necessary history fix + if (!fix_bond_history) { + fix_bond_history = dynamic_cast(modify->replace_fix( + id_fix_dummy2, fmt::format("{} all BOND_HISTORY {} {}", id_fix_bond_history, update_flag, nhistory), 1)); + delete[] id_fix_dummy2; + id_fix_dummy2 = nullptr; + } } /* ---------------------------------------------------------------------- @@ -385,12 +411,15 @@ void BondBPM::process_broken(int i, int j) if (i < nlocal) { for (m = 0; m < num_bond[i]; m++) { - if (bond_atom[i][m] == tag[j]) { + if (bond_atom[i][m] == tag[j] && setflag[bond_type[i][m]]) { n = num_bond[i]; bond_type[i][m] = bond_type[i][n - 1]; bond_atom[i][m] = bond_atom[i][n - 1]; - fix_bond_history->shift_history(i, m, n - 1); - fix_bond_history->delete_history(i, n - 1); + for (auto &ihistory: histories) { + auto fix_bond_history2 = dynamic_cast (ihistory); + fix_bond_history2->shift_history(i, m, n - 1); + fix_bond_history2->delete_history(i, n - 1); + } num_bond[i]--; break; } @@ -399,12 +428,15 @@ void BondBPM::process_broken(int i, int j) if (j < nlocal) { for (m = 0; m < num_bond[j]; m++) { - if (bond_atom[j][m] == tag[i]) { + if (bond_atom[j][m] == tag[i] && setflag[bond_type[j][m]]) { n = num_bond[j]; bond_type[j][m] = bond_type[j][n - 1]; bond_atom[j][m] = bond_atom[j][n - 1]; - fix_bond_history->shift_history(j, m, n - 1); - fix_bond_history->delete_history(j, n - 1); + for (auto &ihistory: histories) { + auto fix_bond_history2 = dynamic_cast (ihistory); + fix_bond_history2->shift_history(j, m, n - 1); + fix_bond_history2->delete_history(j, n - 1); + } num_bond[j]--; break; } diff --git a/src/BPM/bond_bpm.h b/src/BPM/bond_bpm.h index 815b3b751f..28e4e7187e 100644 --- a/src/BPM/bond_bpm.h +++ b/src/BPM/bond_bpm.h @@ -16,8 +16,12 @@ #include "bond.h" +#include + namespace LAMMPS_NS { +class Fix; + class BondBPM : public Bond { public: BondBPM(class LAMMPS *); @@ -34,7 +38,7 @@ class BondBPM : public Bond { protected: double r0_max_estimate; double max_stretch; - int store_local_freq; + int store_local_freq, nhistory, update_flag, hybrid_flag; std::vector leftover_iarg; @@ -50,9 +54,12 @@ class BondBPM : public Bond { FnPtrPack *pack_choice; // ptrs to pack functions double *output_data; - int prop_atom_flag, nvalues, overlay_flag, break_flag; + int prop_atom_flag, nvalues, overlay_flag, break_flag, ignore_special_flag; int index_x_ref, index_y_ref, index_z_ref; + int n_histories; + std::vector histories; + void pack_id1(int, int, int); void pack_id2(int, int, int); void pack_time(int, int, int); diff --git a/src/BPM/bond_bpm_rotational.cpp b/src/BPM/bond_bpm_rotational.cpp index f2bfa3d770..aba3709dc9 100644 --- a/src/BPM/bond_bpm_rotational.cpp +++ b/src/BPM/bond_bpm_rotational.cpp @@ -52,6 +52,9 @@ BondBPMRotational::BondBPMRotational(LAMMPS *_lmp) : smooth_flag = 1; normalize_flag = 0; + nhistory = 4; + id_fix_bond_history = utils::strdup("HISTORY_BPM_ROTATIONAL"); + single_extra = 7; svector = new double[7]; } @@ -458,6 +461,9 @@ void BondBPMRotational::compute(int eflag, int vflag) store_data(); } + if (hybrid_flag) + fix_bond_history->compress_history(); + int i1, i2, itmp, n, type; double r[3], r0[3], rhat[3]; double rsq, r0_mag, r_mag, r_mag_inv; @@ -563,6 +569,9 @@ void BondBPMRotational::compute(int eflag, int vflag) ev_tally_xyz(i1, i2, nlocal, newton_bond, 0.0, -force1on2[0] * smooth, -force1on2[1] * smooth, -force1on2[2] * smooth, r[0], r[1], r[2]); } + + if (hybrid_flag) + fix_bond_history->uncompress_history(); } /* ---------------------------------------------------------------------- */ @@ -652,14 +661,6 @@ void BondBPMRotational::init_style() if (domain->dimension == 2) error->warning(FLERR, "Bond style bpm/rotational not intended for 2d use"); - - if (!id_fix_bond_history) { - id_fix_bond_history = utils::strdup("HISTORY_BPM_ROTATIONAL"); - fix_bond_history = dynamic_cast(modify->replace_fix( - id_fix_dummy2, fmt::format("{} all BOND_HISTORY 0 4", id_fix_bond_history), 1)); - delete[] id_fix_dummy2; - id_fix_dummy2 = nullptr; - } } /* ---------------------------------------------------------------------- */ diff --git a/src/BPM/bond_bpm_spring.cpp b/src/BPM/bond_bpm_spring.cpp index 28d17b408a..2863bbf317 100644 --- a/src/BPM/bond_bpm_spring.cpp +++ b/src/BPM/bond_bpm_spring.cpp @@ -39,6 +39,9 @@ BondBPMSpring::BondBPMSpring(LAMMPS *_lmp) : smooth_flag = 1; normalize_flag = 0; + nhistory = 1; + id_fix_bond_history = utils::strdup("HISTORY_BPM_SPRING"); + single_extra = 1; svector = new double[1]; } @@ -137,6 +140,9 @@ void BondBPMSpring::compute(int eflag, int vflag) store_data(); } + if (hybrid_flag) + fix_bond_history->compress_history(); + int i1, i2, itmp, n, type; double delx, dely, delz, delvx, delvy, delvz; double e, rsq, r, r0, rinv, smooth, fbond, dot; @@ -226,6 +232,9 @@ void BondBPMSpring::compute(int eflag, int vflag) if (evflag) ev_tally(i1, i2, nlocal, newton_bond, 0.0, fbond, delx, dely, delz); } + + if (hybrid_flag) + fix_bond_history->uncompress_history(); } /* ---------------------------------------------------------------------- */ @@ -283,14 +292,6 @@ void BondBPMSpring::init_style() if (comm->ghost_velocity == 0) error->all(FLERR, "Bond bpm/spring requires ghost atoms store velocity"); - - if (!id_fix_bond_history) { - id_fix_bond_history = utils::strdup("HISTORY_BPM_SPRING"); - fix_bond_history = dynamic_cast(modify->replace_fix( - id_fix_dummy2, fmt::format("{} all BOND_HISTORY 0 1", id_fix_bond_history), 1)); - delete[] id_fix_dummy2; - id_fix_dummy2 = nullptr; - } } /* ---------------------------------------------------------------------- */ diff --git a/src/BPM/compute_nbond_atom.cpp b/src/BPM/compute_nbond_atom.cpp index 85ef6f3fce..31428b1912 100644 --- a/src/BPM/compute_nbond_atom.cpp +++ b/src/BPM/compute_nbond_atom.cpp @@ -14,7 +14,9 @@ #include "compute_nbond_atom.h" #include "atom.h" +#include "atom_vec.h" #include "comm.h" +#include "error.h" #include "force.h" #include "memory.h" @@ -27,6 +29,21 @@ ComputeNBondAtom::ComputeNBondAtom(LAMMPS *_lmp, int narg, char **arg) : { if (narg < 3) utils::missing_cmd_args(FLERR, "compute nbond/atom", error); + if (atom->avec->bonds_allow == 0) + error->all(FLERR,"Compute nbond/atom used in system without bonds"); + + btype = -1; + int iarg = 3; + while (iarg < narg) { + if (strcmp(arg[iarg], "bond/type") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "compute nbond/atom bond/type", error); + btype = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; + } else { + error->all(FLERR, "Unknown compute nbond/atom command {}", arg[iarg]); + } + } + peratom_flag = 1; size_peratom_cols = 0; comm_reverse = 1; @@ -77,6 +94,7 @@ void ComputeNBondAtom::compute_peratom() for (i = 0; i < nlocal; i++) { for (j = 0; j < num_bond[i]; j++) { if (bond_type[i][j] <= 0) continue; + if (btype != -1 && bond_type[i][j] != btype) continue; k = atom->map(bond_atom[i][j]); if (k < 0) continue; diff --git a/src/BPM/compute_nbond_atom.h b/src/BPM/compute_nbond_atom.h index e0c2d7ce01..b55ef91e5d 100644 --- a/src/BPM/compute_nbond_atom.h +++ b/src/BPM/compute_nbond_atom.h @@ -35,7 +35,7 @@ class ComputeNBondAtom : public Compute { double memory_usage() override; private: - int nmax; + int nmax, btype; double *nbond; }; diff --git a/src/BPM/fix_update_special_bonds.cpp b/src/BPM/fix_update_special_bonds.cpp index fc4f066863..d9a11c7819 100644 --- a/src/BPM/fix_update_special_bonds.cpp +++ b/src/BPM/fix_update_special_bonds.cpp @@ -90,11 +90,13 @@ void FixUpdateSpecialBonds::pre_exchange() for (auto const &it : broken_pairs) { tagi = it.first; tagj = it.second; + i = atom->map(tagi); j = atom->map(tagj); // remove i from special bond list for atom j and vice versa // ignore n2, n3 since 1-3, 1-4 special factors required to be 1.0 + // assume ghosts don't need special information if (i < nlocal) { slist = special[i]; n1 = nspecial[i][0]; @@ -126,19 +128,24 @@ void FixUpdateSpecialBonds::pre_exchange() // add i to special bond list for atom j and vice versa // ignore n2, n3 since 1-3, 1-4 special factors required to be 1.0 - n1 = nspecial[i][0]; - if (n1 >= atom->maxspecial) - error->one(FLERR, "Special list size exceeded in fix update/special/bond"); - special[i][n1] = tagj; - nspecial[i][0] += 1; - nspecial[i][1] = nspecial[i][2] = nspecial[i][0]; + // assume ghosts don't need special information + if (i < nlocal) { + n1 = nspecial[i][0]; + if (n1 >= atom->maxspecial) + error->one(FLERR, "Special list size exceeded for atom {}", tagi); + special[i][n1] = tagj; + nspecial[i][0] += 1; + nspecial[i][1] = nspecial[i][2] = nspecial[i][0]; + } - n1 = nspecial[j][0]; - if (n1 >= atom->maxspecial) - error->one(FLERR, "Special list size exceeded in fix update/special/bond"); - special[j][n1] = tagi; - nspecial[j][0] += 1; - nspecial[j][1] = nspecial[j][2] = nspecial[j][0]; + if (j < nlocal) { + n1 = nspecial[j][0]; + if (n1 >= atom->maxspecial) + error->one(FLERR, "Special list size exceeded for atom {}", tagj); + special[j][n1] = tagi; + nspecial[j][0] += 1; + nspecial[j][1] = nspecial[j][2] = nspecial[j][0]; + } } broken_pairs.clear(); @@ -162,7 +169,7 @@ void FixUpdateSpecialBonds::pre_force(int /*vflag*/) tagint *tag = atom->tag; // In theory could communicate a list of broken bonds to neighboring processors here - // to remove restriction that users use Newton bond off + // to remove restriction on Newton bond off for (int ilist = 0; ilist < neighbor->nlist; ilist++) { list = neighbor->lists[ilist]; diff --git a/src/CG-DNA/Install.sh b/src/CG-DNA/Install.sh index 3c65fac787..a979ded2d5 100755 --- a/src/CG-DNA/Install.sh +++ b/src/CG-DNA/Install.sh @@ -43,6 +43,8 @@ fi # list of files with dependcies +action constants_oxdna.cpp +action constants_oxdna.h action atom_vec_oxdna.cpp action atom_vec_oxdna.h action bond_oxdna_fene.cpp bond_fene.h diff --git a/src/CG-DNA/atom_vec_oxdna.cpp b/src/CG-DNA/atom_vec_oxdna.cpp index d7aa7a3d01..38f78f94bf 100644 --- a/src/CG-DNA/atom_vec_oxdna.cpp +++ b/src/CG-DNA/atom_vec_oxdna.cpp @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ #include "atom_vec_oxdna.h" +#include "constants_oxdna.h" #include "atom.h" #include "error.h" @@ -45,6 +46,9 @@ AtomVecOxdna::AtomVecOxdna(LAMMPS *lmp) : AtomVec(lmp) if (!force->newton_bond) error->warning(FLERR, "Write_data command requires newton on to preserve 3'->5' bond polarity"); + + // initialize oxDNA units + ConstantsOxdna constants(lmp); } /* ---------------------------------------------------------------------- diff --git a/src/CG-DNA/bond_oxdna2_fene.cpp b/src/CG-DNA/bond_oxdna2_fene.cpp index ace0742963..73ad827d72 100644 --- a/src/CG-DNA/bond_oxdna2_fene.cpp +++ b/src/CG-DNA/bond_oxdna2_fene.cpp @@ -15,6 +15,7 @@ ------------------------------------------------------------------------- */ #include "bond_oxdna2_fene.h" +#include "constants_oxdna.h" using namespace LAMMPS_NS; @@ -24,8 +25,8 @@ using namespace LAMMPS_NS; void BondOxdna2Fene::compute_interaction_sites(double e1[3], double e2[3], double /*e3*/[3], double r[3]) const { - constexpr double d_cs_x = -0.34; - constexpr double d_cs_y = +0.3408; + double d_cs_x = ConstantsOxdna::get_d_cs_x(); + double d_cs_y = ConstantsOxdna::get_d_cs_y(); r[0] = d_cs_x * e1[0] + d_cs_y * e2[0]; r[1] = d_cs_x * e1[1] + d_cs_y * e2[1]; diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 780b71e44c..f5edee9a05 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -18,10 +18,12 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "memory.h" #include "neighbor.h" +#include "potential_file_reader.h" #include "update.h" #include "math_extra.h" @@ -49,7 +51,7 @@ BondOxdnaFene::~BondOxdnaFene() void BondOxdnaFene::compute_interaction_sites(double e1[3], double /*e2*/[3], double /*e3*/[3], double r[3]) const { - constexpr double d_cs = -0.4; + double d_cs = ConstantsOxdna::get_d_cs(); r[0] = d_cs * e1[0]; r[1] = d_cs * e1[1]; @@ -165,6 +167,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) int nlocal = atom->nlocal; int newton_bond = force->newton_bond; + const double rlogarg_min = 0.2; ebond = 0.0; ev_init(eflag, vflag); @@ -217,14 +220,38 @@ void BondOxdnaFene::compute(int eflag, int vflag) Deltasq = Delta[type] * Delta[type]; rlogarg = 1.0 - rr0sq / Deltasq; - // if r -> Delta, then rlogarg < 0.0 which is an error - // issue a warning and reset rlogarg = epsilon - // if r > 2*Delta something serious is wrong, abort + // energy + if (eflag) { + ebond = -0.5 * k[type] * log(rlogarg); + } - if (rlogarg < 0.1) { + // switching to capped force for r-r0 -> Delta at + // r > r_max = r0 + Delta*sqrt(1-rlogarg) OR + // r < r_min = r0 - Delta*sqrt(1-rlogarg) + if (rlogarg < rlogarg_min) { + // issue warning, reset rlogarg and rr0 to cap force error->warning(FLERR, "FENE bond too long: {} {} {} {}", update->ntimestep, atom->tag[a], atom->tag[b], r); - rlogarg = 0.1; + rlogarg = rlogarg_min; + + // if overstretched F(r)=F(r_max)=F_max, E(r)=E(r_max)+F_max*(r-r_max) + if (r > r0[type]) { + rr0 = Delta[type]*sqrt(1.0-rlogarg); + // energy + if (eflag) { + ebond = -0.5 * k[type] * log(rlogarg) + k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * + (r - r0[type] - Delta[type] * sqrt(1.0-rlogarg)); + } + } + // if overcompressed F(r)=F(r_min)=F_max, E(r)=E(r_min)+F_max*(r_min-r) + else if (r < r0[type]) { + rr0 = -Delta[type]*sqrt(1.0-rlogarg); + // energy + if (eflag) { + ebond = -0.5 * k[type] * log(rlogarg) + k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * + (r0[type] - Delta[type] * sqrt(1.0-rlogarg) - r); + } + } } fbond = -k[type] * rr0 / rlogarg / Deltasq / r; @@ -232,10 +259,6 @@ void BondOxdnaFene::compute(int eflag, int vflag) delf[1] = delr[1] * fbond; delf[2] = delr[2] * fbond; - // energy - - if (eflag) { ebond = -0.5 * k[type] * log(rlogarg); } - // apply force and torque to each of 2 atoms if (newton_bond || a < nlocal) { @@ -295,15 +318,51 @@ void BondOxdnaFene::allocate() void BondOxdnaFene::coeff(int narg, char **arg) { - if (narg != 4) error->all(FLERR, "Incorrect args for bond coefficients in oxdna/fene"); + if (narg != 2 && narg != 4) error->all(FLERR, "Incorrect args for bond coefficients in oxdna/fene"); if (!allocated) allocate(); int ilo, ihi; utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR, arg[1], false, lmp); - double Delta_one = utils::numeric(FLERR, arg[2], false, lmp); - double r0_one = utils::numeric(FLERR, arg[3], false, lmp); + double k_one; + double Delta_one; + double r0_one; + + if (narg == 4) { + k_one = utils::numeric(FLERR, arg[1], false, lmp); + Delta_one = utils::numeric(FLERR, arg[2], false, lmp); + r0_one = utils::numeric(FLERR, arg[3], false, lmp); + } else { + if (comm->me == 0) { // read values from potential file + PotentialFileReader reader(lmp, arg[1], "oxdna potential", " (fene)"); + char * line; + std::string iloc, potential_name; + + while ((line = reader.next_line())) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && potential_name == "fene") { + k_one = values.next_double(); + Delta_one = values.next_double(); + r0_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if ((iloc != arg[0]) || (potential_name != "fene")) + error->one(FLERR, "No corresponding fene potential found in file {} for bond type {}", + arg[1], arg[0]); + } + + MPI_Bcast(&k_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&Delta_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&r0_one, 1, MPI_DOUBLE, 0, world); + } int count = 0; diff --git a/src/CG-DNA/bond_oxrna2_fene.cpp b/src/CG-DNA/bond_oxrna2_fene.cpp index 5d28f744a8..4faa95ef6f 100644 --- a/src/CG-DNA/bond_oxrna2_fene.cpp +++ b/src/CG-DNA/bond_oxrna2_fene.cpp @@ -16,6 +16,8 @@ #include "bond_oxrna2_fene.h" +#include "constants_oxdna.h" + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- @@ -25,8 +27,8 @@ using namespace LAMMPS_NS; void BondOxrna2Fene::compute_interaction_sites(double e1[3], double /*e2*/[3], double e3[3], double r[3]) const { - constexpr double d_cs_x = -0.4; - constexpr double d_cs_z = +0.2; + double d_cs_x = ConstantsOxdna::get_d_cs(); + double d_cs_z = ConstantsOxdna::get_d_cs_z(); r[0] = d_cs_x * e1[0] + d_cs_z * e3[0]; r[1] = d_cs_x * e1[1] + d_cs_z * e3[1]; diff --git a/src/CG-DNA/constants_oxdna.cpp b/src/CG-DNA/constants_oxdna.cpp new file mode 100644 index 0000000000..3de3b9e57a --- /dev/null +++ b/src/CG-DNA/constants_oxdna.cpp @@ -0,0 +1,71 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing authors: Oliver Henrich (University of Strathclyde, Glasgow) + Kierran Falloon (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +#include "constants_oxdna.h" + +#include "update.h" + +namespace LAMMPS_NS { + +ConstantsOxdna::ConstantsOxdna(class LAMMPS *lmp) : Pointers(lmp) +{ + // set oxDNA units + units = update->unit_style; + real_flag = utils::strmatch(units.c_str(), "^real"); + if (real_flag) set_real_units(); +} + +// default to lj units +// oxDNA 1 parameters +double ConstantsOxdna::d_cs = -0.4; +double ConstantsOxdna::d_cst = +0.34; +double ConstantsOxdna::d_chb = +0.4; +double ConstantsOxdna::d_cb = +0.4; +// oxDNA 2 parameters +double ConstantsOxdna::d_cs_x = -0.34; +double ConstantsOxdna::d_cs_y = +0.3408; +double ConstantsOxdna::lambda_dh_one_prefactor = +0.3616455075438555; // = C1 +double ConstantsOxdna::qeff_dh_pf_one_prefactor = +0.08173808693529228; // = C2 +// oxRNA 2 parameters +double ConstantsOxdna::d_cs_z = +0.2; +double ConstantsOxdna::d_cst_x_3p = +0.4; +double ConstantsOxdna::d_cst_y_3p = +0.1; +double ConstantsOxdna::d_cst_x_5p = +0.124906078525; +double ConstantsOxdna::d_cst_y_5p = -0.00866274917473; + +void ConstantsOxdna::set_real_units() +{ + // oxDNA 1 parameters in real units + d_cs = -3.4072; + d_cst = +2.89612; + d_chb = +3.4072; + d_cb = +3.4072; + // oxDNA 2 parameters in real units + d_cs_x = -2.89612; + d_cs_y = +2.9029344; + lambda_dh_one_prefactor = +0.05624154892; // = C1 * 8.518 * sqrt(k_B/4.142e-20) + qeff_dh_pf_one_prefactor = +4.15079634587587; // = C2 * 5.961689060210325 * 8.518 + // oxRNA 2 parameters in real units + // d_cs_x = -3.4072 = d_cs for RNA + d_cs_z = +1.7036; + d_cst_x_3p = +3.4072; + d_cst_y_3p = +0.8518; + d_cst_x_5p = +1.063949977; + d_cst_y_5p = -0.07378929747; +}; + +} // namespace LAMMPS_NS diff --git a/src/CG-DNA/constants_oxdna.h b/src/CG-DNA/constants_oxdna.h new file mode 100644 index 0000000000..3ebcc47aff --- /dev/null +++ b/src/CG-DNA/constants_oxdna.h @@ -0,0 +1,65 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef CONSTANTS_OXDNA_H +#define CONSTANTS_OXDNA_H + +#include "pointers.h" + +namespace LAMMPS_NS { + +class ConstantsOxdna : protected Pointers { + public: + ConstantsOxdna(class LAMMPS *lmp); + virtual ~ConstantsOxdna(){}; + + // oxDNA 1 getters + static double get_d_cs() { return d_cs; } + static double get_d_cst() { return d_cst; } + static double get_d_chb() { return d_chb; } + static double get_d_cb() { return d_cb; } + + // oxDNA 2 getters + static double get_d_cs_x() { return d_cs_x; } + static double get_d_cs_y() { return d_cs_y; } + static double get_lambda_dh_one_prefactor() { return lambda_dh_one_prefactor; } + static double get_qeff_dh_pf_one_prefactor() { return qeff_dh_pf_one_prefactor; } + + // oxRNA 2 getters + static double get_d_cs_z() { return d_cs_z; } + static double get_d_cst_x_3p() { return d_cst_x_3p; } + static double get_d_cst_y_3p() { return d_cst_y_3p; } + static double get_d_cst_x_5p() { return d_cst_x_5p; } + static double get_d_cst_y_5p() { return d_cst_y_5p; } + + private: + std::string units; + bool real_flag; + void set_real_units(); + + // oxDNA 1 parameters + static double d_cs, d_cst, d_chb, d_cb; + + // oxDNA 2 parameters + static double d_cs_x, d_cs_y; + static double lambda_dh_one_prefactor, qeff_dh_pf_one_prefactor; + + // oxRNA 2 parameters + static double d_cs_z; + static double d_cst_x_3p, d_cst_y_3p; + static double d_cst_x_5p, d_cst_y_5p; +}; + +} // namespace LAMMPS_NS + +#endif diff --git a/src/CG-DNA/pair_oxdna2_coaxstk.cpp b/src/CG-DNA/pair_oxdna2_coaxstk.cpp index 527020076c..a0f7c9e7e5 100644 --- a/src/CG-DNA/pair_oxdna2_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna2_coaxstk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -26,6 +27,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -40,6 +42,7 @@ PairOxdna2Coaxstk::PairOxdna2Coaxstk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -112,7 +115,8 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag) double cosphi3; // distances COM-backbone site, COM-stacking site - double d_cs=-0.4, d_cst=+0.34; + double d_cs = ConstantsOxdna::get_d_cs(); + double d_cst = ConstantsOxdna::get_d_cst(); // vectors COM-backbone site, COM-stacking site in lab frame double ra_cs[3],ra_cst[3]; double rb_cs[3],rb_cst[3]; @@ -556,7 +560,7 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg) { int count; - if (narg != 21) error->all(FLERR,"Incorrect args for pair coefficients in oxdna2/coaxstk"); + if (narg != 3 && narg != 21) error->all(FLERR,"Incorrect args for pair coefficients in oxdna2/coaxstk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -583,30 +587,105 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg) double AA_cxst1_one, BB_cxst1_one; - k_cxst_one = utils::numeric(FLERR,arg[2],false,lmp); - cut_cxst_0_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_cxst_c_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_cxst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_cxst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); + if (narg == 21) { + k_cxst_one = utils::numeric(FLERR,arg[2],false,lmp); + cut_cxst_0_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_cxst_c_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_cxst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_cxst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); - a_cxst1_one = utils::numeric(FLERR,arg[7],false,lmp); - theta_cxst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); - dtheta_cxst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); + a_cxst1_one = utils::numeric(FLERR,arg[7],false,lmp); + theta_cxst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); + dtheta_cxst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); - a_cxst4_one = utils::numeric(FLERR,arg[10],false,lmp); - theta_cxst4_0_one = utils::numeric(FLERR,arg[11],false,lmp); - dtheta_cxst4_ast_one = utils::numeric(FLERR,arg[12],false,lmp); + a_cxst4_one = utils::numeric(FLERR,arg[10],false,lmp); + theta_cxst4_0_one = utils::numeric(FLERR,arg[11],false,lmp); + dtheta_cxst4_ast_one = utils::numeric(FLERR,arg[12],false,lmp); - a_cxst5_one = utils::numeric(FLERR,arg[13],false,lmp); - theta_cxst5_0_one = utils::numeric(FLERR,arg[14],false,lmp); - dtheta_cxst5_ast_one = utils::numeric(FLERR,arg[15],false,lmp); + a_cxst5_one = utils::numeric(FLERR,arg[13],false,lmp); + theta_cxst5_0_one = utils::numeric(FLERR,arg[14],false,lmp); + dtheta_cxst5_ast_one = utils::numeric(FLERR,arg[15],false,lmp); - a_cxst6_one = utils::numeric(FLERR,arg[16],false,lmp); - theta_cxst6_0_one = utils::numeric(FLERR,arg[17],false,lmp); - dtheta_cxst6_ast_one = utils::numeric(FLERR,arg[18],false,lmp); + a_cxst6_one = utils::numeric(FLERR,arg[16],false,lmp); + theta_cxst6_0_one = utils::numeric(FLERR,arg[17],false,lmp); + dtheta_cxst6_ast_one = utils::numeric(FLERR,arg[18],false,lmp); - AA_cxst1_one = utils::numeric(FLERR,arg[19],false,lmp); - BB_cxst1_one = utils::numeric(FLERR,arg[20],false,lmp); + AA_cxst1_one = utils::numeric(FLERR,arg[19],false,lmp); + BB_cxst1_one = utils::numeric(FLERR,arg[20],false,lmp); + } else { + if (comm->me == 0) { // read values from potential file + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (coaxstk)"); + char * line; + std::string iloc, jloc, potential_name; + + while ((line = reader.next_line())) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "coaxstk") { + k_cxst_one = values.next_double(); + cut_cxst_0_one = values.next_double(); + cut_cxst_c_one = values.next_double(); + cut_cxst_lo_one = values.next_double(); + cut_cxst_hi_one = values.next_double(); + + a_cxst1_one = values.next_double(); + theta_cxst1_0_one = values.next_double(); + dtheta_cxst1_ast_one = values.next_double(); + + a_cxst4_one = values.next_double(); + theta_cxst4_0_one = values.next_double(); + dtheta_cxst4_ast_one = values.next_double(); + + a_cxst5_one = values.next_double(); + theta_cxst5_0_one = values.next_double(); + dtheta_cxst5_ast_one = values.next_double(); + + a_cxst6_one = values.next_double(); + theta_cxst6_0_one = values.next_double(); + dtheta_cxst6_ast_one = values.next_double(); + + AA_cxst1_one = values.next_double(); + BB_cxst1_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA2 potential file: {}", e.what()); + } + } + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "coaxstk")) + error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&k_cxst_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst4_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst5_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst5_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst5_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst6_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst6_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst6_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&AA_cxst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&BB_cxst1_one, 1, MPI_DOUBLE, 0, world); + } b_cxst_lo_one = 0.25 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one)/ (0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) - diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index a8114c84d7..5c0c32b2d9 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -19,11 +19,13 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_extra.h" #include "memory.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -36,6 +38,7 @@ PairOxdna2Dh::PairOxdna2Dh(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -65,7 +68,8 @@ PairOxdna2Dh::~PairOxdna2Dh() void PairOxdna2Dh::compute_interaction_sites(double e1[3], double e2[3], double /*e3*/[3], double r[3]) { - double d_cs_x=-0.34, d_cs_y=+0.3408; + double d_cs_x = ConstantsOxdna::get_d_cs_x(); + double d_cs_y = ConstantsOxdna::get_d_cs_y(); r[0] = d_cs_x*e1[0] + d_cs_y*e2[0]; r[1] = d_cs_x*e1[1] + d_cs_y*e2[1]; @@ -302,7 +306,32 @@ void PairOxdna2Dh::coeff(int narg, char **arg) T = utils::numeric(FLERR,arg[2],false,lmp); rhos_dh_one = utils::numeric(FLERR,arg[3],false,lmp); - qeff_dh_one = utils::numeric(FLERR,arg[4],false,lmp); + + if (utils::strmatch(arg[4], "^[a-zA-Z0-9_]*\\.cgdna$")) { // if last arg is a potential file + if (comm->me == 0) { // read value from potential file + PotentialFileReader reader(lmp, arg[4], "oxdna potential", " (dh)"); + char * line; + std::string iloc, jloc, potential_name; + while ((line = reader.next_line())) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "dh") { + qeff_dh_one = values.next_double(); + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA2 potential file: {}", e.what()); + } + } + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "dh")) + error->one(FLERR, "No corresponding dh potential found in file {} for pair type {} {}", + arg[4], arg[0], arg[1]); + } + MPI_Bcast(&qeff_dh_one, 1, MPI_DOUBLE, 0, world); + } else qeff_dh_one = utils::numeric(FLERR,arg[4],false,lmp); // else, it is effective charge double lambda_dh_one, kappa_dh_one, qeff_dh_pf_one; double b_dh_one, cut_dh_ast_one, cut_dh_c_one; @@ -314,7 +343,8 @@ void PairOxdna2Dh::coeff(int narg, char **arg) The numerical factor is the Debye length in s.u. lambda(T = 300 K = 0.1) = sqrt(eps_0 * eps_r * k_B * T/(2 * N_A * e^2 * 1000 mol/m^3)) - * 1/oxDNA_energy_unit + * 1/oxDNA_length_unit for LJ units, or; + * [(8.518 * sqrt(k_B / 4.142e-20))/oxDNA_length_unit] for real units (see B. Snodin et al., J. Chem. Phys. 142, 234901 (2015).) We use @@ -327,7 +357,7 @@ void PairOxdna2Dh::coeff(int narg, char **arg) oxDNA_length_unit = 8.518e-10 m */ - lambda_dh_one = 0.3616455075438555*sqrt(T/0.1/rhos_dh_one); + lambda_dh_one = ConstantsOxdna::get_lambda_dh_one_prefactor()*sqrt(T/0.1/rhos_dh_one); kappa_dh_one = 1.0/lambda_dh_one; // prefactor in DH interaction containing qeff^2 @@ -336,14 +366,15 @@ void PairOxdna2Dh::coeff(int narg, char **arg) NOTE: The numerical factor is qeff_dh_pf = e^2/(4 * pi * eps_0 * eps_r) - * 1/(oxDNA_energy_unit * oxDNA_length_unit) + * 1/(oxDNA_energy_unit * oxDNA_length_unit) for LJ units, or; + * [(~5.96169* 8.518)/(oxDNA_energy_unit * oxDNA_length_unit)] for real units (see B. Snodin et al., J. Chem. Phys. 142, 234901 (2015).) In addition to the above units we use oxDNA_energy_unit = 4.142e-20 J */ - qeff_dh_pf_one = 0.08173808693529228*qeff_dh_one*qeff_dh_one; + qeff_dh_pf_one = ConstantsOxdna::get_qeff_dh_pf_one_prefactor()*qeff_dh_one*qeff_dh_one; // smoothing parameters - determined through continuity and differentiability diff --git a/src/CG-DNA/pair_oxdna2_excv.cpp b/src/CG-DNA/pair_oxdna2_excv.cpp index f0f9ca904e..2b047dae8e 100644 --- a/src/CG-DNA/pair_oxdna2_excv.cpp +++ b/src/CG-DNA/pair_oxdna2_excv.cpp @@ -14,6 +14,7 @@ Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) ------------------------------------------------------------------------- */ +#include "constants_oxdna.h" #include "pair_oxdna2_excv.h" using namespace LAMMPS_NS; @@ -24,7 +25,9 @@ using namespace LAMMPS_NS; void PairOxdna2Excv::compute_interaction_sites(double e1[3], double e2[3], double /*e3*/[3], double rs[3], double rb[3]) { - double d_cs_x = -0.34, d_cs_y = +0.3408, d_cb = +0.4; + double d_cs_x = ConstantsOxdna::get_d_cs_x(); + double d_cs_y = ConstantsOxdna::get_d_cs_y(); + double d_cb = ConstantsOxdna::get_d_cb(); rs[0] = d_cs_x * e1[0] + d_cs_y * e2[0]; rs[1] = d_cs_x * e1[1] + d_cs_y * e2[1]; diff --git a/src/CG-DNA/pair_oxdna_coaxstk.cpp b/src/CG-DNA/pair_oxdna_coaxstk.cpp index 679bfbf18d..d00e9fedf8 100644 --- a/src/CG-DNA/pair_oxdna_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna_coaxstk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -26,6 +27,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -40,6 +42,7 @@ PairOxdnaCoaxstk::PairOxdnaCoaxstk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -123,7 +126,8 @@ void PairOxdnaCoaxstk::compute(int eflag, int vflag) double dcdrax,dcdray,dcdraz; // distances COM-backbone site, COM-stacking site - double d_cs=-0.4, d_cst=+0.34; + double d_cs = ConstantsOxdna::get_d_cs(); + double d_cst = ConstantsOxdna::get_d_cst(); // vectors COM-backbone site, COM-stacking site in lab frame double ra_cs[3],ra_cst[3]; double rb_cs[3],rb_cst[3]; @@ -690,7 +694,7 @@ void PairOxdnaCoaxstk::coeff(int narg, char **arg) { int count; - if (narg != 23) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/coaxstk"); + if (narg != 3 && narg != 23) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/coaxstk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -718,32 +722,111 @@ void PairOxdnaCoaxstk::coeff(int narg, char **arg) double a_cxst3p_one, cosphi_cxst3p_ast_one, b_cxst3p_one, cosphi_cxst3p_c_one; double a_cxst4p_one, cosphi_cxst4p_ast_one, b_cxst4p_one, cosphi_cxst4p_c_one; - k_cxst_one = utils::numeric(FLERR,arg[2],false,lmp); - cut_cxst_0_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_cxst_c_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_cxst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_cxst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); + if (narg == 23) { + k_cxst_one = utils::numeric(FLERR,arg[2],false,lmp); + cut_cxst_0_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_cxst_c_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_cxst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_cxst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); - a_cxst1_one = utils::numeric(FLERR,arg[7],false,lmp); - theta_cxst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); - dtheta_cxst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); + a_cxst1_one = utils::numeric(FLERR,arg[7],false,lmp); + theta_cxst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); + dtheta_cxst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); - a_cxst4_one = utils::numeric(FLERR,arg[10],false,lmp); - theta_cxst4_0_one = utils::numeric(FLERR,arg[11],false,lmp); - dtheta_cxst4_ast_one = utils::numeric(FLERR,arg[12],false,lmp); + a_cxst4_one = utils::numeric(FLERR,arg[10],false,lmp); + theta_cxst4_0_one = utils::numeric(FLERR,arg[11],false,lmp); + dtheta_cxst4_ast_one = utils::numeric(FLERR,arg[12],false,lmp); - a_cxst5_one = utils::numeric(FLERR,arg[13],false,lmp); - theta_cxst5_0_one = utils::numeric(FLERR,arg[14],false,lmp); - dtheta_cxst5_ast_one = utils::numeric(FLERR,arg[15],false,lmp); + a_cxst5_one = utils::numeric(FLERR,arg[13],false,lmp); + theta_cxst5_0_one = utils::numeric(FLERR,arg[14],false,lmp); + dtheta_cxst5_ast_one = utils::numeric(FLERR,arg[15],false,lmp); - a_cxst6_one = utils::numeric(FLERR,arg[16],false,lmp); - theta_cxst6_0_one = utils::numeric(FLERR,arg[17],false,lmp); - dtheta_cxst6_ast_one = utils::numeric(FLERR,arg[18],false,lmp); + a_cxst6_one = utils::numeric(FLERR,arg[16],false,lmp); + theta_cxst6_0_one = utils::numeric(FLERR,arg[17],false,lmp); + dtheta_cxst6_ast_one = utils::numeric(FLERR,arg[18],false,lmp); - a_cxst3p_one = utils::numeric(FLERR,arg[19],false,lmp); - cosphi_cxst3p_ast_one = utils::numeric(FLERR,arg[20],false,lmp); - a_cxst4p_one = utils::numeric(FLERR,arg[21],false,lmp); - cosphi_cxst4p_ast_one = utils::numeric(FLERR,arg[22],false,lmp); + a_cxst3p_one = utils::numeric(FLERR,arg[19],false,lmp); + cosphi_cxst3p_ast_one = utils::numeric(FLERR,arg[20],false,lmp); + a_cxst4p_one = utils::numeric(FLERR,arg[21],false,lmp); + cosphi_cxst4p_ast_one = utils::numeric(FLERR,arg[22],false,lmp); + } else { + if (comm->me == 0) { // read values from potential file + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (coaxstk)"); + char * line; + std::string iloc, jloc, potential_name; + + while ((line = reader.next_line())) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "coaxstk") { + k_cxst_one = values.next_double(); + cut_cxst_0_one = values.next_double(); + cut_cxst_c_one = values.next_double(); + cut_cxst_lo_one = values.next_double(); + cut_cxst_hi_one = values.next_double(); + + a_cxst1_one = values.next_double(); + theta_cxst1_0_one = values.next_double(); + dtheta_cxst1_ast_one = values.next_double(); + + a_cxst4_one = values.next_double(); + theta_cxst4_0_one = values.next_double(); + dtheta_cxst4_ast_one = values.next_double(); + + a_cxst5_one = values.next_double(); + theta_cxst5_0_one = values.next_double(); + dtheta_cxst5_ast_one = values.next_double(); + + a_cxst6_one = values.next_double(); + theta_cxst6_0_one = values.next_double(); + dtheta_cxst6_ast_one = values.next_double(); + + a_cxst3p_one = values.next_double(); + cosphi_cxst3p_ast_one = values.next_double(); + a_cxst4p_one = values.next_double(); + cosphi_cxst4p_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "coaxstk")) + error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&k_cxst_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst4_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst5_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst5_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst5_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst6_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst6_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst6_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst3p_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_cxst3p_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_cxst4p_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_cxst4p_ast_one, 1, MPI_DOUBLE, 0, world); + } b_cxst_lo_one = 0.25 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one)/ (0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) - diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp index 254b8e18d8..3e92512f4d 100644 --- a/src/CG-DNA/pair_oxdna_excv.cpp +++ b/src/CG-DNA/pair_oxdna_excv.cpp @@ -20,12 +20,14 @@ #include "atom.h" #include "atom_vec_ellipsoid.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_extra.h" #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -42,6 +44,7 @@ PairOxdnaExcv::PairOxdnaExcv(LAMMPS *lmp) : Pair(lmp) // set comm size needed by this Pair comm_forward = 9; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -96,7 +99,8 @@ PairOxdnaExcv::~PairOxdnaExcv() void PairOxdnaExcv::compute_interaction_sites(double e1[3], double /*e2*/[3], double /*e3*/[3], double rs[3], double rb[3]) { - double d_cs=-0.4, d_cb=+0.4; + double d_cs = ConstantsOxdna::get_d_cs(); + double d_cb = ConstantsOxdna::get_d_cb(); rs[0] = d_cs*e1[0]; rs[1] = d_cs*e1[1]; @@ -499,7 +503,7 @@ void PairOxdnaExcv::coeff(int narg, char **arg) { int count; - if (narg != 11) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/excv"); + if (narg != 3 && narg != 11) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/excv"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -517,11 +521,74 @@ void PairOxdnaExcv::coeff(int narg, char **arg) double epsilon_bb_one, sigma_bb_one; double cut_bb_ast_one, cut_bb_c_one, b_bb_one; - // Excluded volume interaction - // LJ parameters - epsilon_ss_one = utils::numeric(FLERR,arg[2],false,lmp); - sigma_ss_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_ss_ast_one = utils::numeric(FLERR,arg[4],false,lmp); + if (narg == 11) { + // Excluded volume interaction + // LJ parameters + epsilon_ss_one = utils::numeric(FLERR,arg[2],false,lmp); + sigma_ss_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_ss_ast_one = utils::numeric(FLERR,arg[4],false,lmp); + + // LJ parameters + epsilon_sb_one = utils::numeric(FLERR,arg[5],false,lmp); + sigma_sb_one = utils::numeric(FLERR,arg[6],false,lmp); + cut_sb_ast_one = utils::numeric(FLERR,arg[7],false,lmp); + + // LJ parameters + epsilon_bb_one = utils::numeric(FLERR,arg[8],false,lmp); + sigma_bb_one = utils::numeric(FLERR,arg[9],false,lmp); + cut_bb_ast_one = utils::numeric(FLERR,arg[10],false,lmp); + } else { + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (excv)"); + char * line; + std::string iloc, jloc, potential_name; + + while ((line = reader.next_line())) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "excv") { + // Excluded volume interaction + // LJ parameters + epsilon_ss_one = values.next_double(); + sigma_ss_one = values.next_double(); + cut_ss_ast_one = values.next_double(); + + // LJ parameters + epsilon_sb_one = values.next_double(); + sigma_sb_one = values.next_double(); + cut_sb_ast_one = values.next_double(); + + // LJ parameters + epsilon_bb_one = values.next_double(); + sigma_bb_one = values.next_double(); + cut_bb_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "excv")) + error->one(FLERR, "No corresponding excv potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&epsilon_ss_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma_ss_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_ss_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&epsilon_sb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma_sb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_sb_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&epsilon_bb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma_bb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_bb_ast_one, 1, MPI_DOUBLE, 0, world); + } // smoothing - determined through continuity and differentiability b_ss_one = 4.0/sigma_ss_one @@ -549,11 +616,6 @@ void PairOxdnaExcv::coeff(int narg, char **arg) count = 0; - // LJ parameters - epsilon_sb_one = utils::numeric(FLERR,arg[5],false,lmp); - sigma_sb_one = utils::numeric(FLERR,arg[6],false,lmp); - cut_sb_ast_one = utils::numeric(FLERR,arg[7],false,lmp); - // smoothing - determined through continuity and differentiability b_sb_one = 4.0/sigma_sb_one *(6.0*pow(sigma_sb_one/cut_sb_ast_one,7)-12.0*pow(sigma_sb_one/cut_sb_ast_one,13)) @@ -580,11 +642,6 @@ void PairOxdnaExcv::coeff(int narg, char **arg) count = 0; - // LJ parameters - epsilon_bb_one = utils::numeric(FLERR,arg[8],false,lmp); - sigma_bb_one = utils::numeric(FLERR,arg[9],false,lmp); - cut_bb_ast_one = utils::numeric(FLERR,arg[10],false,lmp); - // smoothing - determined through continuity and differentiability b_bb_one = 4.0/sigma_bb_one *(6.0*pow(sigma_bb_one/cut_bb_ast_one,7)-12.0*pow(sigma_bb_one/cut_bb_ast_one,13)) diff --git a/src/CG-DNA/pair_oxdna_hbond.cpp b/src/CG-DNA/pair_oxdna_hbond.cpp index 5b121a9113..ba82aeef83 100644 --- a/src/CG-DNA/pair_oxdna_hbond.cpp +++ b/src/CG-DNA/pair_oxdna_hbond.cpp @@ -19,12 +19,14 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_extra.h" #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -38,6 +40,7 @@ PairOxdnaHbond::PairOxdnaHbond(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; // sequence-specific base-pairing strength // A:0 C:1 G:2 T:3, 5'- [i][j] -3' @@ -144,7 +147,7 @@ void PairOxdnaHbond::compute(int eflag, int vflag) double theta8,t8dir[3],cost8; // distance COM-hbonding site - double d_chb=+0.4; + double d_chb = ConstantsOxdna::get_d_chb(); // vectors COM-h-bonding site in lab frame double ra_chb[3],rb_chb[3]; // Cartesian unit vectors in lab frame @@ -633,7 +636,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg) { int count; - if (narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/hbond"); + if (narg != 4 && narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/hbond"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi,imod4,jmod4; @@ -670,36 +673,125 @@ void PairOxdnaHbond::coeff(int narg, char **arg) if (strcmp(arg[2],"seqav") == 0) seqdepflag = 0; if (strcmp(arg[2],"seqdep") == 0) seqdepflag = 1; - epsilon_hb_one = utils::numeric(FLERR,arg[3],false,lmp); - a_hb_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_hb_0_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_hb_c_one = utils::numeric(FLERR,arg[6],false,lmp); - cut_hb_lo_one = utils::numeric(FLERR,arg[7],false,lmp); - cut_hb_hi_one = utils::numeric(FLERR,arg[8],false,lmp); + if (narg == 27) { + epsilon_hb_one = utils::numeric(FLERR,arg[3],false,lmp); + a_hb_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_hb_0_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_hb_c_one = utils::numeric(FLERR,arg[6],false,lmp); + cut_hb_lo_one = utils::numeric(FLERR,arg[7],false,lmp); + cut_hb_hi_one = utils::numeric(FLERR,arg[8],false,lmp); - a_hb1_one = utils::numeric(FLERR,arg[9],false,lmp); - theta_hb1_0_one = utils::numeric(FLERR,arg[10],false,lmp); - dtheta_hb1_ast_one = utils::numeric(FLERR,arg[11],false,lmp); + a_hb1_one = utils::numeric(FLERR,arg[9],false,lmp); + theta_hb1_0_one = utils::numeric(FLERR,arg[10],false,lmp); + dtheta_hb1_ast_one = utils::numeric(FLERR,arg[11],false,lmp); - a_hb2_one = utils::numeric(FLERR,arg[12],false,lmp); - theta_hb2_0_one = utils::numeric(FLERR,arg[13],false,lmp); - dtheta_hb2_ast_one = utils::numeric(FLERR,arg[14],false,lmp); + a_hb2_one = utils::numeric(FLERR,arg[12],false,lmp); + theta_hb2_0_one = utils::numeric(FLERR,arg[13],false,lmp); + dtheta_hb2_ast_one = utils::numeric(FLERR,arg[14],false,lmp); - a_hb3_one = utils::numeric(FLERR,arg[15],false,lmp); - theta_hb3_0_one = utils::numeric(FLERR,arg[16],false,lmp); - dtheta_hb3_ast_one = utils::numeric(FLERR,arg[17],false,lmp); + a_hb3_one = utils::numeric(FLERR,arg[15],false,lmp); + theta_hb3_0_one = utils::numeric(FLERR,arg[16],false,lmp); + dtheta_hb3_ast_one = utils::numeric(FLERR,arg[17],false,lmp); - a_hb4_one = utils::numeric(FLERR,arg[18],false,lmp); - theta_hb4_0_one = utils::numeric(FLERR,arg[19],false,lmp); - dtheta_hb4_ast_one = utils::numeric(FLERR,arg[20],false,lmp); + a_hb4_one = utils::numeric(FLERR,arg[18],false,lmp); + theta_hb4_0_one = utils::numeric(FLERR,arg[19],false,lmp); + dtheta_hb4_ast_one = utils::numeric(FLERR,arg[20],false,lmp); - a_hb7_one = utils::numeric(FLERR,arg[21],false,lmp); - theta_hb7_0_one = utils::numeric(FLERR,arg[22],false,lmp); - dtheta_hb7_ast_one = utils::numeric(FLERR,arg[23],false,lmp); + a_hb7_one = utils::numeric(FLERR,arg[21],false,lmp); + theta_hb7_0_one = utils::numeric(FLERR,arg[22],false,lmp); + dtheta_hb7_ast_one = utils::numeric(FLERR,arg[23],false,lmp); + + a_hb8_one = utils::numeric(FLERR,arg[24],false,lmp); + theta_hb8_0_one = utils::numeric(FLERR,arg[25],false,lmp); + dtheta_hb8_ast_one = utils::numeric(FLERR,arg[26],false,lmp); + } else { // read values from potential file + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[3], "oxdna potential", " (hbond)"); + char * line; + std::string iloc, jloc, potential_name; + + while ((line = reader.next_line())) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "hbond") { + + epsilon_hb_one = values.next_double(); + a_hb_one = values.next_double(); + cut_hb_0_one = values.next_double(); + cut_hb_c_one = values.next_double(); + cut_hb_lo_one = values.next_double(); + cut_hb_hi_one = values.next_double(); + + a_hb1_one = values.next_double(); + theta_hb1_0_one = values.next_double(); + dtheta_hb1_ast_one = values.next_double(); + + a_hb2_one = values.next_double(); + theta_hb2_0_one = values.next_double(); + dtheta_hb2_ast_one = values.next_double(); + + a_hb3_one = values.next_double(); + theta_hb3_0_one = values.next_double(); + dtheta_hb3_ast_one = values.next_double(); + + a_hb4_one = values.next_double(); + theta_hb4_0_one = values.next_double(); + dtheta_hb4_ast_one = values.next_double(); + + a_hb7_one = values.next_double(); + theta_hb7_0_one = values.next_double(); + dtheta_hb7_ast_one = values.next_double(); + + a_hb8_one = values.next_double(); + theta_hb8_0_one = values.next_double(); + dtheta_hb8_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "hbond")) + error->one(FLERR, "No corresponding hbond potential found in file {} for pair type {} {}", + arg[3], arg[0], arg[1]); + } + + MPI_Bcast(&epsilon_hb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_hb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_hb_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_hb_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_hb_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_hb_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb2_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb2_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb3_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb3_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb3_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb4_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb7_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb7_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb7_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb8_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb8_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb8_ast_one, 1, MPI_DOUBLE, 0, world); + } - a_hb8_one = utils::numeric(FLERR,arg[24],false,lmp); - theta_hb8_0_one = utils::numeric(FLERR,arg[25],false,lmp); - dtheta_hb8_ast_one = utils::numeric(FLERR,arg[26],false,lmp); b_hb_lo_one = 2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))* 2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))* diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp index 1ef779dbd9..301782d212 100644 --- a/src/CG-DNA/pair_oxdna_stk.cpp +++ b/src/CG-DNA/pair_oxdna_stk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_extra.h" @@ -26,6 +27,7 @@ #include "mf_oxdna.h" #include "neighbor.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -39,6 +41,7 @@ PairOxdnaStk::PairOxdnaStk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; // sequence-specific stacking strength // A:0 C:1 G:2 T:3, 3'- [i][j] -5' @@ -222,7 +225,8 @@ void PairOxdnaStk::compute(int eflag, int vflag) double cosphi1,cosphi2,cosphi1dir[3],cosphi2dir[3]; // distances COM-backbone site, COM-stacking site - double d_cs=-0.4, d_cst=+0.34; + double d_cs = ConstantsOxdna::get_d_cs(); + double d_cst = ConstantsOxdna::get_d_cst(); // vectors COM-backbone site, COM-stacking site in lab frame double ra_cs[3],ra_cst[3]; double rb_cs[3],rb_cst[3]; @@ -774,7 +778,7 @@ void PairOxdnaStk::coeff(int narg, char **arg) { int count; - if (narg != 24) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); + if (narg != 7 && narg != 24) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi,imod4,jmod4; @@ -811,25 +815,91 @@ void PairOxdnaStk::coeff(int narg, char **arg) kappa_st_one = utils::numeric(FLERR,arg[5],false,lmp); epsilon_st_one = stacking_strength(xi_st_one, kappa_st_one, T); - a_st_one = utils::numeric(FLERR,arg[6],false,lmp); - cut_st_0_one = utils::numeric(FLERR,arg[7],false,lmp); - cut_st_c_one = utils::numeric(FLERR,arg[8],false,lmp); - cut_st_lo_one = utils::numeric(FLERR,arg[9],false,lmp); - cut_st_hi_one = utils::numeric(FLERR,arg[10],false,lmp); + if (narg == 24) { // values are listed in input + a_st_one = utils::numeric(FLERR,arg[6],false,lmp); + cut_st_0_one = utils::numeric(FLERR,arg[7],false,lmp); + cut_st_c_one = utils::numeric(FLERR,arg[8],false,lmp); + cut_st_lo_one = utils::numeric(FLERR,arg[9],false,lmp); + cut_st_hi_one = utils::numeric(FLERR,arg[10],false,lmp); - a_st4_one = utils::numeric(FLERR,arg[11],false,lmp); - theta_st4_0_one = utils::numeric(FLERR,arg[12],false,lmp); - dtheta_st4_ast_one = utils::numeric(FLERR,arg[13],false,lmp); - a_st5_one = utils::numeric(FLERR,arg[14],false,lmp); - theta_st5_0_one = utils::numeric(FLERR,arg[15],false,lmp); - dtheta_st5_ast_one = utils::numeric(FLERR,arg[16],false,lmp); - a_st6_one = utils::numeric(FLERR,arg[17],false,lmp); - theta_st6_0_one = utils::numeric(FLERR,arg[18],false,lmp); - dtheta_st6_ast_one = utils::numeric(FLERR,arg[19],false,lmp); - a_st1_one = utils::numeric(FLERR,arg[20],false,lmp); - cosphi_st1_ast_one = utils::numeric(FLERR,arg[21],false,lmp); - a_st2_one = utils::numeric(FLERR,arg[22],false,lmp); - cosphi_st2_ast_one = utils::numeric(FLERR,arg[23],false,lmp); + a_st4_one = utils::numeric(FLERR,arg[11],false,lmp); + theta_st4_0_one = utils::numeric(FLERR,arg[12],false,lmp); + dtheta_st4_ast_one = utils::numeric(FLERR,arg[13],false,lmp); + a_st5_one = utils::numeric(FLERR,arg[14],false,lmp); + theta_st5_0_one = utils::numeric(FLERR,arg[15],false,lmp); + dtheta_st5_ast_one = utils::numeric(FLERR,arg[16],false,lmp); + a_st6_one = utils::numeric(FLERR,arg[17],false,lmp); + theta_st6_0_one = utils::numeric(FLERR,arg[18],false,lmp); + dtheta_st6_ast_one = utils::numeric(FLERR,arg[19],false,lmp); + a_st1_one = utils::numeric(FLERR,arg[20],false,lmp); + cosphi_st1_ast_one = utils::numeric(FLERR,arg[21],false,lmp); + a_st2_one = utils::numeric(FLERR,arg[22],false,lmp); + cosphi_st2_ast_one = utils::numeric(FLERR,arg[23],false,lmp); + } else { // read values from potential file + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[6], "oxdna potential", " (stk)"); + char * line; + std::string iloc, jloc, potential_name; + + while ((line = reader.next_line())) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "stk") { + + a_st_one = values.next_double(); + cut_st_0_one = values.next_double(); + cut_st_c_one = values.next_double(); + cut_st_lo_one = values.next_double(); + cut_st_hi_one = values.next_double(); + + a_st4_one = values.next_double(); + theta_st4_0_one = values.next_double(); + dtheta_st4_ast_one = values.next_double(); + a_st5_one = values.next_double(); + theta_st5_0_one = values.next_double(); + dtheta_st5_ast_one = values.next_double(); + a_st6_one = values.next_double(); + theta_st6_0_one = values.next_double(); + dtheta_st6_ast_one = values.next_double(); + a_st1_one = values.next_double(); + cosphi_st1_ast_one = values.next_double(); + a_st2_one = values.next_double(); + cosphi_st2_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "stk")) + error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", + arg[4], arg[0], arg[1]); + } + + MPI_Bcast(&a_st_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_st4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st4_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st5_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st5_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st5_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st6_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st6_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st6_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_st1_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_st2_ast_one, 1, MPI_DOUBLE, 0, world); + } b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp index 6ef6091889..646c0f7216 100644 --- a/src/CG-DNA/pair_oxdna_xstk.cpp +++ b/src/CG-DNA/pair_oxdna_xstk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -26,6 +27,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -40,6 +42,7 @@ PairOxdnaXstk::PairOxdnaXstk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -121,7 +124,7 @@ void PairOxdnaXstk::compute(int eflag, int vflag) double theta8,theta8p,t8dir[3],cost8; // distance COM-h-bonding site - double d_chb=+0.4; + double d_chb = ConstantsOxdna::get_d_chb(); // vectors COM-h-bonding site in lab frame double ra_chb[3],rb_chb[3]; // Cartesian unit vectors in lab frame @@ -630,7 +633,7 @@ void PairOxdnaXstk::coeff(int narg, char **arg) { int count; - if (narg != 25) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/xstk"); + if (narg != 3 && narg != 25) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/xstk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -661,35 +664,120 @@ void PairOxdnaXstk::coeff(int narg, char **arg) double a_xst8_one, theta_xst8_0_one, dtheta_xst8_ast_one; double b_xst8_one, dtheta_xst8_c_one; - k_xst_one = utils::numeric(FLERR,arg[2],false,lmp); - cut_xst_0_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_xst_c_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_xst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_xst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); + if (narg == 25) { + k_xst_one = utils::numeric(FLERR,arg[2],false,lmp); + cut_xst_0_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_xst_c_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_xst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_xst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); - a_xst1_one = utils::numeric(FLERR,arg[7],false,lmp); - theta_xst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); - dtheta_xst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); + a_xst1_one = utils::numeric(FLERR,arg[7],false,lmp); + theta_xst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); + dtheta_xst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); - a_xst2_one = utils::numeric(FLERR,arg[10],false,lmp); - theta_xst2_0_one = utils::numeric(FLERR,arg[11],false,lmp); - dtheta_xst2_ast_one = utils::numeric(FLERR,arg[12],false,lmp); + a_xst2_one = utils::numeric(FLERR,arg[10],false,lmp); + theta_xst2_0_one = utils::numeric(FLERR,arg[11],false,lmp); + dtheta_xst2_ast_one = utils::numeric(FLERR,arg[12],false,lmp); - a_xst3_one = utils::numeric(FLERR,arg[13],false,lmp); - theta_xst3_0_one = utils::numeric(FLERR,arg[14],false,lmp); - dtheta_xst3_ast_one = utils::numeric(FLERR,arg[15],false,lmp); + a_xst3_one = utils::numeric(FLERR,arg[13],false,lmp); + theta_xst3_0_one = utils::numeric(FLERR,arg[14],false,lmp); + dtheta_xst3_ast_one = utils::numeric(FLERR,arg[15],false,lmp); - a_xst4_one = utils::numeric(FLERR,arg[16],false,lmp); - theta_xst4_0_one = utils::numeric(FLERR,arg[17],false,lmp); - dtheta_xst4_ast_one = utils::numeric(FLERR,arg[18],false,lmp); + a_xst4_one = utils::numeric(FLERR,arg[16],false,lmp); + theta_xst4_0_one = utils::numeric(FLERR,arg[17],false,lmp); + dtheta_xst4_ast_one = utils::numeric(FLERR,arg[18],false,lmp); - a_xst7_one = utils::numeric(FLERR,arg[19],false,lmp); - theta_xst7_0_one = utils::numeric(FLERR,arg[20],false,lmp); - dtheta_xst7_ast_one = utils::numeric(FLERR,arg[21],false,lmp); + a_xst7_one = utils::numeric(FLERR,arg[19],false,lmp); + theta_xst7_0_one = utils::numeric(FLERR,arg[20],false,lmp); + dtheta_xst7_ast_one = utils::numeric(FLERR,arg[21],false,lmp); - a_xst8_one = utils::numeric(FLERR,arg[22],false,lmp); - theta_xst8_0_one = utils::numeric(FLERR,arg[23],false,lmp); - dtheta_xst8_ast_one = utils::numeric(FLERR,arg[24],false,lmp); + a_xst8_one = utils::numeric(FLERR,arg[22],false,lmp); + theta_xst8_0_one = utils::numeric(FLERR,arg[23],false,lmp); + dtheta_xst8_ast_one = utils::numeric(FLERR,arg[24],false,lmp); + } else { + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (xstk)"); + char * line; + std::string iloc, jloc, potential_name; + + while ((line = reader.next_line())) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "xstk") { + k_xst_one = values.next_double(); + cut_xst_0_one = values.next_double(); + cut_xst_c_one = values.next_double(); + cut_xst_lo_one = values.next_double(); + cut_xst_hi_one = values.next_double(); + + a_xst1_one = values.next_double(); + theta_xst1_0_one = values.next_double(); + dtheta_xst1_ast_one = values.next_double(); + + a_xst2_one = values.next_double(); + theta_xst2_0_one = values.next_double(); + dtheta_xst2_ast_one = values.next_double(); + + a_xst3_one = values.next_double(); + theta_xst3_0_one = values.next_double(); + dtheta_xst3_ast_one = values.next_double(); + + a_xst4_one = values.next_double(); + theta_xst4_0_one = values.next_double(); + dtheta_xst4_ast_one = values.next_double(); + + a_xst7_one = values.next_double(); + theta_xst7_0_one = values.next_double(); + dtheta_xst7_ast_one = values.next_double(); + + a_xst8_one = values.next_double(); + theta_xst8_0_one = values.next_double(); + dtheta_xst8_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "xstk")) + error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&k_xst_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst2_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst2_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst3_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst3_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst3_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst4_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst7_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst7_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst7_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst8_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst8_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst8_ast_one, 1, MPI_DOUBLE, 0, world); + } b_xst_lo_one = 0.25 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one)/ diff --git a/src/CG-DNA/pair_oxrna2_dh.cpp b/src/CG-DNA/pair_oxrna2_dh.cpp index eceda90768..1495e1f2ee 100644 --- a/src/CG-DNA/pair_oxrna2_dh.cpp +++ b/src/CG-DNA/pair_oxrna2_dh.cpp @@ -16,6 +16,8 @@ #include "pair_oxrna2_dh.h" +#include "constants_oxdna.h" + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- @@ -24,7 +26,8 @@ using namespace LAMMPS_NS; void PairOxrna2Dh::compute_interaction_sites(double e1[3], double /*e2*/[3], double e3[3], double r[3]) { - double d_cs_x = -0.4, d_cs_z = +0.2; + double d_cs_x = ConstantsOxdna::get_d_cs(); + double d_cs_z = ConstantsOxdna::get_d_cs_z(); r[0] = d_cs_x * e1[0] + d_cs_z * e3[0]; r[1] = d_cs_x * e1[1] + d_cs_z * e3[1]; diff --git a/src/CG-DNA/pair_oxrna2_excv.cpp b/src/CG-DNA/pair_oxrna2_excv.cpp index a49497ef5a..7dda4f9434 100644 --- a/src/CG-DNA/pair_oxrna2_excv.cpp +++ b/src/CG-DNA/pair_oxrna2_excv.cpp @@ -17,6 +17,8 @@ #include "pair_oxrna2_excv.h" +#include "constants_oxdna.h" + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- @@ -25,7 +27,9 @@ using namespace LAMMPS_NS; void PairOxrna2Excv::compute_interaction_sites(double e1[3], double /*e2*/[3], double e3[3], double rs[3], double rb[3]) { - double d_cs_x=-0.4, d_cs_z=+0.2, d_cb=+0.4; + double d_cs_x = ConstantsOxdna::get_d_cs(); + double d_cs_z = ConstantsOxdna::get_d_cs_z(); + double d_cb = ConstantsOxdna::get_d_cb(); rs[0] = d_cs_x*e1[0] + d_cs_z*e3[0]; rs[1] = d_cs_x*e1[1] + d_cs_z*e3[1]; diff --git a/src/CG-DNA/pair_oxrna2_hbond.cpp b/src/CG-DNA/pair_oxrna2_hbond.cpp index 14ecc6c659..0c4ffcb4f7 100644 --- a/src/CG-DNA/pair_oxrna2_hbond.cpp +++ b/src/CG-DNA/pair_oxrna2_hbond.cpp @@ -24,6 +24,7 @@ PairOxrna2Hbond::PairOxrna2Hbond(LAMMPS *lmp) : PairOxdnaHbond(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; // sequence-specific base-pairing strength // A:0 C:1 G:2 U:3, 5'- [i][j] -3' diff --git a/src/CG-DNA/pair_oxrna2_stk.cpp b/src/CG-DNA/pair_oxrna2_stk.cpp index f56aa572e8..423235b46a 100644 --- a/src/CG-DNA/pair_oxrna2_stk.cpp +++ b/src/CG-DNA/pair_oxrna2_stk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -27,6 +28,7 @@ #include "mf_oxdna.h" #include "neighbor.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -41,6 +43,7 @@ PairOxrna2Stk::PairOxrna2Stk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; // sequence-specific stacking strength // A:0 C:1 G:2 U:3, 3'- [i][j] -5' @@ -232,9 +235,12 @@ void PairOxrna2Stk::compute(int eflag, int vflag) double cosphi1,cosphi2,cosphi1dir[3],cosphi2dir[3]; // distances COM-backbone site, COM-3' and COM-5' stacking site - double d_cs_x=-0.4, d_cs_z=+0.2; - double d_cst_x_3p=+0.4, d_cst_y_3p=+0.1; - double d_cst_x_5p=+0.124906078525, d_cst_y_5p=-0.00866274917473; + double d_cs_x = ConstantsOxdna::get_d_cs(); + double d_cs_z = ConstantsOxdna::get_d_cs_z(); + double d_cst_x_3p = ConstantsOxdna::get_d_cst_x_3p(); + double d_cst_y_3p = ConstantsOxdna::get_d_cst_y_3p(); + double d_cst_x_5p = ConstantsOxdna::get_d_cst_x_5p(); + double d_cst_y_5p = ConstantsOxdna::get_d_cst_y_5p(); // 3' and p5' auxiliary vectors double d3p_x=-0.462510,d3p_y=-0.528218,d3p_z=+0.712089; @@ -841,7 +847,7 @@ void PairOxrna2Stk::coeff(int narg, char **arg) { int count; - if (narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/stk"); + if (narg != 7 && narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/stk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -881,30 +887,106 @@ void PairOxrna2Stk::coeff(int narg, char **arg) kappa_st_one = utils::numeric(FLERR,arg[5],false,lmp); epsilon_st_one = stacking_strength(xi_st_one, kappa_st_one, T); - a_st_one = utils::numeric(FLERR,arg[6],false,lmp); - cut_st_0_one = utils::numeric(FLERR,arg[7],false,lmp); - cut_st_c_one = utils::numeric(FLERR,arg[8],false,lmp); - cut_st_lo_one = utils::numeric(FLERR,arg[9],false,lmp); - cut_st_hi_one = utils::numeric(FLERR,arg[10],false,lmp); + if (narg == 27) { + a_st_one = utils::numeric(FLERR,arg[6],false,lmp); + cut_st_0_one = utils::numeric(FLERR,arg[7],false,lmp); + cut_st_c_one = utils::numeric(FLERR,arg[8],false,lmp); + cut_st_lo_one = utils::numeric(FLERR,arg[9],false,lmp); + cut_st_hi_one = utils::numeric(FLERR,arg[10],false,lmp); - a_st5_one = utils::numeric(FLERR,arg[11],false,lmp); - theta_st5_0_one = utils::numeric(FLERR,arg[12],false,lmp); - dtheta_st5_ast_one = utils::numeric(FLERR,arg[13],false,lmp); - a_st6_one = utils::numeric(FLERR,arg[14],false,lmp); - theta_st6_0_one = utils::numeric(FLERR,arg[15],false,lmp); - dtheta_st6_ast_one = utils::numeric(FLERR,arg[16],false,lmp); + a_st5_one = utils::numeric(FLERR,arg[11],false,lmp); + theta_st5_0_one = utils::numeric(FLERR,arg[12],false,lmp); + dtheta_st5_ast_one = utils::numeric(FLERR,arg[13],false,lmp); + a_st6_one = utils::numeric(FLERR,arg[14],false,lmp); + theta_st6_0_one = utils::numeric(FLERR,arg[15],false,lmp); + dtheta_st6_ast_one = utils::numeric(FLERR,arg[16],false,lmp); - a_st9_one = utils::numeric(FLERR,arg[17],false,lmp); - theta_st9_0_one = utils::numeric(FLERR,arg[18],false,lmp); - dtheta_st9_ast_one = utils::numeric(FLERR,arg[19],false,lmp); - a_st10_one = utils::numeric(FLERR,arg[20],false,lmp); - theta_st10_0_one = utils::numeric(FLERR,arg[21],false,lmp); - dtheta_st10_ast_one = utils::numeric(FLERR,arg[22],false,lmp); + a_st9_one = utils::numeric(FLERR,arg[17],false,lmp); + theta_st9_0_one = utils::numeric(FLERR,arg[18],false,lmp); + dtheta_st9_ast_one = utils::numeric(FLERR,arg[19],false,lmp); + a_st10_one = utils::numeric(FLERR,arg[20],false,lmp); + theta_st10_0_one = utils::numeric(FLERR,arg[21],false,lmp); + dtheta_st10_ast_one = utils::numeric(FLERR,arg[22],false,lmp); - a_st1_one = utils::numeric(FLERR,arg[23],false,lmp); - cosphi_st1_ast_one = utils::numeric(FLERR,arg[24],false,lmp); - a_st2_one = utils::numeric(FLERR,arg[25],false,lmp); - cosphi_st2_ast_one = utils::numeric(FLERR,arg[26],false,lmp); + a_st1_one = utils::numeric(FLERR,arg[23],false,lmp); + cosphi_st1_ast_one = utils::numeric(FLERR,arg[24],false,lmp); + a_st2_one = utils::numeric(FLERR,arg[25],false,lmp); + cosphi_st2_ast_one = utils::numeric(FLERR,arg[26],false,lmp); + } else { // read values from potential file + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[6], "oxdna potential", " (stk)"); + char * line; + std::string iloc, jloc, potential_name; + + while ((line = reader.next_line())) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "stk") { + + a_st_one = values.next_double(); + cut_st_0_one = values.next_double(); + cut_st_c_one = values.next_double(); + cut_st_lo_one = values.next_double(); + cut_st_hi_one = values.next_double(); + + a_st5_one = values.next_double(); + theta_st5_0_one = values.next_double(); + dtheta_st5_ast_one = values.next_double(); + a_st6_one = values.next_double(); + theta_st6_0_one = values.next_double(); + dtheta_st6_ast_one = values.next_double(); + + a_st9_one = values.next_double(); + theta_st9_0_one = values.next_double(); + dtheta_st9_ast_one = values.next_double(); + a_st10_one = values.next_double(); + theta_st10_0_one = values.next_double(); + dtheta_st10_ast_one = values.next_double(); + + a_st1_one = values.next_double(); + cosphi_st1_ast_one = values.next_double(); + a_st2_one = values.next_double(); + cosphi_st2_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "stk")) + error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", + arg[4], arg[0], arg[1]); + } + + MPI_Bcast(&a_st_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_st5_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st5_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st5_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st6_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st6_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st6_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_st9_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st9_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st9_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st10_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st10_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st10_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_st1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_st1_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_st2_ast_one, 1, MPI_DOUBLE, 0, world); + } b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp index e28b6573bf..ee7ca141f8 100644 --- a/src/CG-DNA/pair_oxrna2_xstk.cpp +++ b/src/CG-DNA/pair_oxrna2_xstk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -26,6 +27,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -40,6 +42,7 @@ PairOxrna2Xstk::PairOxrna2Xstk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -115,7 +118,7 @@ void PairOxrna2Xstk::compute(int eflag, int vflag) double theta8,theta8p,t8dir[3],cost8; // distance COM-h-bonding site - double d_chb=+0.4; + double d_chb = ConstantsOxdna::get_d_chb(); // vectors COM-h-bonding site in lab frame double ra_chb[3],rb_chb[3]; @@ -580,7 +583,7 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) { int count; - if (narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/xstk"); + if (narg != 3 && narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/xstk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -608,32 +611,108 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) double a_xst8_one, theta_xst8_0_one, dtheta_xst8_ast_one; double b_xst8_one, dtheta_xst8_c_one; - k_xst_one = utils::numeric(FLERR,arg[2],false,lmp); - cut_xst_0_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_xst_c_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_xst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_xst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); + if (narg == 22) { + k_xst_one = utils::numeric(FLERR,arg[2],false,lmp); + cut_xst_0_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_xst_c_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_xst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_xst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); - a_xst1_one = utils::numeric(FLERR,arg[7],false,lmp); - theta_xst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); - dtheta_xst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); + a_xst1_one = utils::numeric(FLERR,arg[7],false,lmp); + theta_xst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); + dtheta_xst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); - a_xst2_one = utils::numeric(FLERR,arg[10],false,lmp); - theta_xst2_0_one = utils::numeric(FLERR,arg[11],false,lmp); - dtheta_xst2_ast_one = utils::numeric(FLERR,arg[12],false,lmp); + a_xst2_one = utils::numeric(FLERR,arg[10],false,lmp); + theta_xst2_0_one = utils::numeric(FLERR,arg[11],false,lmp); + dtheta_xst2_ast_one = utils::numeric(FLERR,arg[12],false,lmp); - a_xst3_one = utils::numeric(FLERR,arg[13],false,lmp); - theta_xst3_0_one = utils::numeric(FLERR,arg[14],false,lmp); - dtheta_xst3_ast_one = utils::numeric(FLERR,arg[15],false,lmp); + a_xst3_one = utils::numeric(FLERR,arg[13],false,lmp); + theta_xst3_0_one = utils::numeric(FLERR,arg[14],false,lmp); + dtheta_xst3_ast_one = utils::numeric(FLERR,arg[15],false,lmp); - a_xst7_one = utils::numeric(FLERR,arg[16],false,lmp); - theta_xst7_0_one = utils::numeric(FLERR,arg[17],false,lmp); - dtheta_xst7_ast_one = utils::numeric(FLERR,arg[18],false,lmp); + a_xst7_one = utils::numeric(FLERR,arg[16],false,lmp); + theta_xst7_0_one = utils::numeric(FLERR,arg[17],false,lmp); + dtheta_xst7_ast_one = utils::numeric(FLERR,arg[18],false,lmp); - a_xst8_one = utils::numeric(FLERR,arg[19],false,lmp); - theta_xst8_0_one = utils::numeric(FLERR,arg[20],false,lmp); - dtheta_xst8_ast_one = utils::numeric(FLERR,arg[21],false,lmp); + a_xst8_one = utils::numeric(FLERR,arg[19],false,lmp); + theta_xst8_0_one = utils::numeric(FLERR,arg[20],false,lmp); + dtheta_xst8_ast_one = utils::numeric(FLERR,arg[21],false,lmp); + } else { + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (xstk)"); + char * line; + std::string iloc, jloc, potential_name; + while ((line = reader.next_line())) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "xstk") { + k_xst_one = values.next_double(); + cut_xst_0_one = values.next_double(); + cut_xst_c_one = values.next_double(); + cut_xst_lo_one = values.next_double(); + cut_xst_hi_one = values.next_double(); + + a_xst1_one = values.next_double(); + theta_xst1_0_one = values.next_double(); + dtheta_xst1_ast_one = values.next_double(); + + a_xst2_one = values.next_double(); + theta_xst2_0_one = values.next_double(); + dtheta_xst2_ast_one = values.next_double(); + + a_xst3_one = values.next_double(); + theta_xst3_0_one = values.next_double(); + dtheta_xst3_ast_one = values.next_double(); + + a_xst7_one = values.next_double(); + theta_xst7_0_one = values.next_double(); + dtheta_xst7_ast_one = values.next_double(); + + a_xst8_one = values.next_double(); + theta_xst8_0_one = values.next_double(); + dtheta_xst8_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "xstk")) + error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&k_xst_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst2_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst2_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst3_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst3_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst3_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst7_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst7_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst7_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst8_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst8_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst8_ast_one, 1, MPI_DOUBLE, 0, world); + } b_xst_lo_one = 0.25 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one)/ (0.5 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one) - diff --git a/src/COLVARS/ndx_group.cpp b/src/COLVARS/ndx_group.cpp deleted file mode 100644 index 4170a9ea70..0000000000 --- a/src/COLVARS/ndx_group.cpp +++ /dev/null @@ -1,199 +0,0 @@ -// clang-format off -// -*- c++ -*- - -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- - Contributing author: Axel Kohlmeyer (Temple U) -------------------------------------------------------------------------- */ - -#include "ndx_group.h" - -#include "atom.h" -#include "comm.h" -#include "error.h" -#include "group.h" -#include "tokenizer.h" - -using namespace LAMMPS_NS; -static constexpr int BUFLEN = 4096; - -// read file until next section "name" or any next section if name == "" - -static std::string find_section(FILE *fp, const std::string &name) -{ - char linebuf[BUFLEN]; - - std::string pattern = "^\\s*\\[\\s+\\S+\\s+\\]\\s*$"; - if (!name.empty()) - pattern = fmt::format("^\\s*\\[\\s+{}\\s+\\]\\s*$",name); - - fgets(linebuf,BUFLEN,fp); - while (!feof(fp)) { - if (utils::strmatch(linebuf,pattern)) - return Tokenizer(linebuf).as_vector()[1]; - fgets(linebuf,BUFLEN,fp); - } - return ""; -} - -static std::vector read_section(FILE *fp, std::string &name) -{ - char linebuf[BUFLEN]; - std::vector tagbuf; - std::string pattern = "^\\s*\\[\\s+\\S+\\s+\\]\\s*$"; - - while (fgets(linebuf,BUFLEN,fp)) { - // start of new section. we are done, update "name" - if (utils::strmatch(linebuf,pattern)) { - name = Tokenizer(linebuf).as_vector()[1]; - return tagbuf; - } - ValueTokenizer values(linebuf); - while (values.has_next()) - tagbuf.push_back(values.next_tagint()); - } - // set empty name to indicate end of file - name = ""; - return tagbuf; -} - -/* ---------------------------------------------------------------------- */ - -void Ndx2Group::command(int narg, char **arg) -{ - int len; - bigint num; - FILE *fp; - std::string name, next; - - if (narg < 1) error->all(FLERR,"Illegal ndx2group command"); - if (atom->tag_enable == 0) - error->all(FLERR,"Must have atom IDs for ndx2group command"); - if (atom->map_style == Atom::MAP_NONE) - error->all(FLERR,"Must have an atom map for ndx2group command"); - if (comm->me == 0) { - fp = fopen(arg[0], "r"); - if (fp == nullptr) - error->one(FLERR,"Cannot open index file for reading: {}", - utils::getsyserror()); - utils::logmesg(lmp,"Reading groups from index file {}:\n",arg[0]); - } - - if (narg == 1) { // restore all groups - - if (comm->me == 0) { - name = find_section(fp,""); - while (!name.empty()) { - - // skip over group "all", which is called "System" in gromacs - if (name == "System") { - name = find_section(fp,""); - continue; - } - - utils::logmesg(lmp," Processing group '{}'\n",name); - len = name.size()+1; - MPI_Bcast(&len,1,MPI_INT,0,world); - if (len > 1) { - MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world); - - // read tags for atoms in group and broadcast - std::vector tags = read_section(fp,next); - num = tags.size(); - MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); - MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world); - create(name,tags); - name = next; - } - } - len = -1; - MPI_Bcast(&len,1,MPI_INT,0,world); - - } else { - - while (true) { - MPI_Bcast(&len,1,MPI_INT,0,world); - if (len < 0) break; - if (len > 1) { - char *buf = new char[len]; - MPI_Bcast(buf,len,MPI_CHAR,0,world); - MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); - tagint *tbuf = new tagint[num]; - MPI_Bcast(tbuf,num,MPI_LMP_TAGINT,0,world); - create(buf,std::vector(tbuf,tbuf+num)); - delete[] buf; - delete[] tbuf; - } - } - } - - } else { // restore selected groups - - for (int idx=1; idx < narg; ++idx) { - if (comm->me == 0) { - - // find named section, search from beginning of file - rewind(fp); - name = find_section(fp,arg[idx]); - utils::logmesg(lmp," {} group '{}'\n", name.size() - ? "Processing" : "Skipping",arg[idx]); - len = name.size()+1; - MPI_Bcast(&len,1,MPI_INT,0,world); - if (len > 1) { - MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world); - - // read tags for atoms in group and broadcast - std::vector tags = read_section(fp,next); - num = tags.size(); - MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); - MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world); - create(name,tags); - name = next; - } - } else { - MPI_Bcast(&len,1,MPI_INT,0,world); - if (len > 1) { - char *buf = new char[len]; - MPI_Bcast(buf,len,MPI_CHAR,0,world); - MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); - tagint *tbuf = new tagint[num]; - MPI_Bcast(tbuf,num,MPI_LMP_TAGINT,0,world); - create(buf,std::vector(tbuf,tbuf+num)); - delete[] buf; - delete[] tbuf; - } - } - } - } - if (comm->me == 0) fclose(fp); -} - -/* ---------------------------------------------------------------------- */ - -void Ndx2Group::create(const std::string &name, const std::vector &tags) -{ - // wipe out all members if the group exists. gid==0 is group "all" - int gid = group->find(name); - if (gid > 0) group->assign(name + " clear"); - - // map from global to local - const int nlocal = atom->nlocal; - int *flags = (int *)calloc(nlocal,sizeof(int)); - for (bigint i=0; i < (int)tags.size(); ++i) { - const int id = atom->map(tags[i]); - if (id < nlocal && id >= 0) flags[id] = 1; - } - group->create(name,flags); - free(flags); -} diff --git a/src/DPD-BASIC/Install.sh b/src/DPD-BASIC/Install.sh new file mode 100755 index 0000000000..7371e2fad6 --- /dev/null +++ b/src/DPD-BASIC/Install.sh @@ -0,0 +1,39 @@ +# Install/unInstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# list of files with optional dependcies +action pair_dpd_coul_slater_long.cpp pppm.cpp +action pair_dpd_coul_slater_long.h pppm.h +action pair_dpd.cpp +action pair_dpd_ext.cpp +action pair_dpd_ext.h +action pair_dpd_ext_tstat.cpp +action pair_dpd_ext_tstat.h +action pair_dpd.h +action pair_dpd_tstat.cpp +action pair_dpd_tstat.h diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp new file mode 100644 index 0000000000..c4af283a9e --- /dev/null +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp @@ -0,0 +1,544 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Eddy BARRAUD (IFPEN/Sorbonne) +------------------------------------------------------------------------- */ + +#include "pair_dpd_coul_slater_long.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "random_mars.h" +#include "update.h" + +#include "ewald_const.h" +#include "kspace.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace EwaldConst; + +static constexpr double EPSILON = 1.0e-10; + +/* ---------------------------------------------------------------------- */ + +PairDPDCoulSlaterLong::PairDPDCoulSlaterLong(LAMMPS *lmp) : + Pair(lmp), cut_dpd(nullptr), cut_dpdsq(nullptr), cut_slatersq(nullptr), + a0(nullptr), gamma(nullptr), sigma(nullptr), random(nullptr) +{ + writedata = 1; + ewaldflag = pppmflag = 1; + respa_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +PairDPDCoulSlaterLong::~PairDPDCoulSlaterLong() +{ + if (copymode) return; + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut_dpd); + memory->destroy(cut_dpdsq); + memory->destroy(cut_slatersq); + + memory->destroy(cut); + memory->destroy(a0); + memory->destroy(gamma); + memory->destroy(sigma); + } + + if (random) delete random; +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLong::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double r2inv,forcedpd,forcecoul,factor_coul; + double grij,expm2,prefactor,t,erfc; + double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; + int *ilist,*jlist,*numneigh,**firstneigh; + double slater_term; + + evdwl = ecoul = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double dtinvsqrt = 1.0/sqrt(update->dt); + + double *q = atom->q; + double *special_coul = force->special_coul; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + vxtmp = v[i][0]; + vytmp = v[i][1]; + vztmp = v[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + factor_sqrt = special_sqrt[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + // forces if below maximum cutoff + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (evflag) evdwl = ecoul = 0.0; + + // apply DPD force if distance below DPD cutoff + if (rsq < cut_dpdsq[itype][jtype] && r > EPSILON) { + rinv = 1.0/r; + delvx = vxtmp - v[j][0]; + delvy = vytmp - v[j][1]; + delvz = vztmp - v[j][2]; + dot = delx*delvx + dely*delvy + delz*delvz; + wd = 1.0 - r/cut_dpd[itype][jtype]; + randnum = random->gaussian(); + + // conservative force = a0 * wd + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + // random force must be scaled by sqrt(factor_dpd) + + forcedpd = a0[itype][jtype]*wd; + forcedpd -= gamma[itype][jtype]*wd*wd*dot*rinv; + forcedpd *= factor_dpd; + forcedpd += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt; + forcedpd *= rinv; + + if (eflag) { + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; + evdwl *= factor_dpd; + } + + } else forcedpd = 0.0; + + // apply Slater electrostatic force if distance below Slater cutoff + // and the two species are charged + if (rsq < cut_slatersq[itype][jtype]){ + r2inv = 1.0/rsq; + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + prefactor = qqrd2e * qtmp*q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); + forcecoul *= r2inv; + + if (eflag) { + ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); + } + + } else forcecoul = 0.0; + + fpair = forcedpd + forcecoul; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLong::allocate() +{ + int i,j; + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (i = 1; i <= n; i++) + for (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"); + memory->create(cut_dpd,n+1,n+1,"pair:cut_dpd"); + memory->create(cut_dpdsq,n+1,n+1,"pair:cut_dpdsq"); + memory->create(cut_slatersq,n+1,n+1,"pair:cut_slatersq"); + memory->create(a0,n+1,n+1,"pair:a0"); + memory->create(gamma,n+1,n+1,"pair:gamma"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + for (i = 0; i <= atom->ntypes; i++) + for (j = 0; j <= atom->ntypes; j++) + sigma[i][j] = gamma[i][j] = 0.0; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLong::settings(int narg, char **arg) +{ + // params : T cut_dpd seed lambda cut_coul + if (narg != 5) error->all(FLERR,"Illegal pair_style command"); + + temperature = utils::numeric(FLERR,arg[0],false,lmp); + cut_global = utils::numeric(FLERR,arg[1],false,lmp); + seed = utils::inumeric(FLERR,arg[2],false,lmp); + lamda = utils::numeric(FLERR,arg[3],false,lmp); + cut_coul = utils::numeric(FLERR,arg[4],false,lmp); + + // initialize Marsaglia RNG with processor-unique seed + + if (seed <= 0) + error->all(FLERR,"Invalid random seed {} for pair_style dpd/coul/slater/long command", seed); + delete random; + random = new RanMars(lmp,seed + comm->me); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut_dpd[i][j] = MAX(cut_global,cut_coul); + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLong::coeff(int narg, char **arg) +{ + if (narg < 4 || narg > 6) + 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 a0_one = utils::numeric(FLERR,arg[2],false,lmp); + double gamma_one = utils::numeric(FLERR,arg[3],false,lmp); + + double cut_one = cut_global; + double cut_two = 0.0; + + if (narg > 4) { + bool do_slater = utils::logical(FLERR,arg[4],false,lmp); + if (do_slater) cut_two = cut_coul; + } + + if (narg > 5) cut_one = utils::numeric(FLERR,arg[5],false,lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + a0[i][j] = a0_one; + gamma[i][j] = gamma_one; + cut_dpd[i][j] = cut_one; + cut_slatersq[i][j] = cut_two * cut_two; + cut[i][j] = MAX(cut_one, cut_two); + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLong::init_style() +{ + if (comm->ghost_velocity == 0) + error->all(FLERR,"Pair dpd requires ghost atoms store velocity"); + if (!atom->q_flag) + error->all(FLERR,"Pair style coul/slater/long requires atom attribute q"); + + // if newton off, forces between atoms ij will be double computed + // using different random numbers + + if (force->newton_pair == 0 && comm->me == 0) + error->warning(FLERR, "Pair dpd needs newton pair on for momentum conservation"); + + neighbor->add_request(this); + + // precompute random force scaling factors + + for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); + + + // ensure use of KSpace long-range solver, set g_ewald + + if (force->kspace == nullptr) + error->all(FLERR,"Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i + return the maximum cutoff between Slater or DPD cutoff if charged + return the DPD cutoff for uncharged +------------------------------------------------------------------------- */ + +double PairDPDCoulSlaterLong::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + sigma[i][j] = sqrt(2.0*force->boltz*temperature*gamma[i][j]); + + cut_dpdsq[i][j] = cut_dpd[i][j] * cut_dpd[i][j]; + + a0[j][i] = a0[i][j]; + gamma[j][i] = gamma[i][j]; + sigma[j][i] = sigma[i][j]; + cut_dpd[j][i] = cut_dpd[i][j]; + cut[j][i] = cut[i][j]; + cut_dpdsq[j][i] = cut_dpdsq[i][j]; + cut_slatersq[j][i] = cut_slatersq[i][j]; + + return MAX(cut_dpd[i][j], sqrt(cut_slatersq[i][j])); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLong::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(&a0[i][j],sizeof(double),1,fp); + fwrite(&gamma[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + fwrite(&cut_dpd[i][j],sizeof(double),1,fp); + fwrite(&cut_slatersq[i][j],sizeof(double),1,fp); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLong::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,&a0[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&gamma[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut_dpd[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut_slatersq[i][j],sizeof(double),1,fp,nullptr,error); + } + MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_dpd[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_slatersq[i][j],1,MPI_DOUBLE,0,world); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLong::write_restart_settings(FILE *fp) +{ + fwrite(&temperature,sizeof(double),1,fp); + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&seed,sizeof(int),1,fp); + fwrite(&lamda,sizeof(double),1,fp); + fwrite(&cut_coul,sizeof(double),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLong::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + utils::sfread(FLERR,&temperature,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&seed,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR,&lamda,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,nullptr,error); + } + MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&seed,1,MPI_INT,0,world); + MPI_Bcast(&lamda,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); + + // initialize Marsaglia RNG with processor-unique seed + // same seed that pair_style command initially specified + + if (random) delete random; + random = new RanMars(lmp,seed + comm->me); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLong::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g\n",i,a0[i][i],gamma[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLong::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %s %g\n",i,j,a0[i][j],gamma[i][j], + (cut_slatersq[i][j] == 0.0) ? "yes" : "no", cut_dpd[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairDPDCoulSlaterLong::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_dpd, double &fforce) +{ + double r,rinv,wd,phi; + double r2inv,grij,expm2,t,erfc,prefactor; + double slater_term; + double forcecoul,phicoul; + + double energy = 0.0; + fforce = 0.0; + + r = sqrt(rsq); + + // compute DPD force and energy + if (rsq < cut_dpdsq[itype][jtype] && r > EPSILON) { + rinv = 1.0/r; + wd = 1.0 - r/cut_dpd[itype][jtype]; + fforce += a0[itype][jtype]*wd * factor_dpd*rinv; + + phi = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; + energy += factor_dpd*phi; + } + + // compute Slater coulombic force and energy + if (atom->q[i]*atom->q[j] != 0.0 && rsq < cut_slatersq[itype][jtype]) { + r2inv = 1.0/rsq; + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + fforce += forcecoul * r2inv; + phicoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); + if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor; + energy += phicoul; + } + + return energy; +} + +void *PairDPDCoulSlaterLong::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; + if (strcmp(str,"lamda") == 0) return (void *) &lamda; + dim = 2; + if (strcmp(str,"a0") == 0) return (void *) a0; + if (strcmp(str,"gamma") == 0) return (void *) gamma; + return nullptr; +} diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.h b/src/DPD-BASIC/pair_dpd_coul_slater_long.h new file mode 100644 index 0000000000..99498b4a95 --- /dev/null +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.h @@ -0,0 +1,64 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(dpd/coul/slater/long,PairDPDCoulSlaterLong); +// clang-format on +#else + +#ifndef LMP_PAIR_DPD_COUL_SLATER_LONG_H +#define LMP_PAIR_DPD_COUL_SLATER_LONG_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairDPDCoulSlaterLong : public Pair { + public: + PairDPDCoulSlaterLong(class LAMMPS *); + ~PairDPDCoulSlaterLong() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + void write_data(FILE *) override; + void write_data_all(FILE *) override; + double single(int, int, int, int, double, double, double, double &) override; + void *extract(const char *, int &) override; + + protected: + double cut_global, temperature; + double special_sqrt[4]; + int seed; + double **cut; + double **cut_dpd, **cut_dpdsq, **cut_slatersq; + double **a0, **gamma; + double **sigma; + class RanMars *random; + double cut_coul; + double lamda; + double g_ewald; + + virtual void allocate(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/Depend.sh b/src/Depend.sh index 3df1347e67..e55b100975 100755 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -116,6 +116,7 @@ if (test $1 = "KSPACE") then depend CG-SPICA depend CORESHELL depend DIELECTRIC + depend DPD-BASIC depend GPU depend KOKKOS depend OPT @@ -184,6 +185,10 @@ if (test $1 = "ML-PACE") then depend KOKKOS fi +if (test $1 = "ML-POD") then + depend KOKKOS +fi + if (test $1 = "ML-SNAP") then depend ML-IAP depend KOKKOS diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index f3c17062d2..48d0dfdb7c 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -79,6 +79,9 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : potential_i(nullptr), potential_iele(nullptr) { if (lmp->citeme) lmp->citeme->add(cite_fix_electrode); + if (atom->map_style == Atom::MAP_NONE) + error->all(FLERR, "Fix {} requires an atom map, see atom_modify", style); + // fix.h output flags scalar_flag = 1; vector_flag = 1; @@ -86,6 +89,9 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : extvector = 0; extarray = 0; + virial_global_flag = 1; // use virials of this fix + thermo_virial = 1; // set vflags for v_tally + bool default_algo = true; algo = Algo::MATRIX_INV; matrix_algo = true; @@ -123,7 +129,8 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : } else group_psi_const[0] = utils::numeric(FLERR, arg[3], false, lmp); char *eta_str = arg[4]; - eta = utils::numeric(FLERR, eta_str, false, lmp); + bool etanull = (strcmp(eta_str, "NULL") == 0); + if (!etanull) eta = utils::numeric(FLERR, eta_str, false, lmp); int iarg = 5; while (iarg < narg) { if ((strcmp(arg[iarg], "couple") == 0)) { @@ -214,7 +221,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : qtotal_var_style = VarStyle::CONST; } } else if ((strcmp(arg[iarg], "eta") == 0)) { - if (iarg + 2 > narg) error->all(FLERR, "Need two arguments after eta command"); + if (iarg + 2 > narg) error->all(FLERR, "Need one argument after eta command"); etaflag = true; int is_double, cols, ghost; eta_index = atom->find_custom_ghost(arg[++iarg] + 2, is_double, cols, ghost); @@ -240,6 +247,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : if (qtotal_var_style != VarStyle::UNSET) { if (symm) error->all(FLERR, "{} cannot use qtotal keyword with symm on", this->style); } + if (etanull && !etaflag) error->all(FLERR, "If eta is NULL the eta keyword must be used"); // computatonal potential group_psi = std::vector(groups.size()); @@ -346,7 +354,7 @@ int FixElectrodeConp::modify_param(int narg, char **arg) MPI_Allreduce(MPI_IN_PLACE, &in_ele, 1, MPI_INT, MPI_SUM, world); if (in_ele == 0) error->all(FLERR, "No atoms of type in electrode"); MPI_Allreduce(MPI_IN_PLACE, ¬_in_ele, 1, MPI_INT, MPI_SUM, world); - if (not_in_ele) + if (not_in_ele && (comm->me == 0)) error->warning(FLERR, "Not all atoms of type in electrode; Thomas-Fermi parameters will be ignored " "for electrolyte"); @@ -427,12 +435,11 @@ void FixElectrodeConp::init() } if (comm->me == 0) for (char *fix_id : integrate_ids) - error->warning( - FLERR, - "Electrode atoms are integrated by fix {}, but fix electrode is using a matrix method. " - "For " - "mobile electrodes use the conjugate gradient algorithm without matrix ('algo cg').", - fix_id); + error->warning(FLERR, + "Electrode atoms are integrated by fix {}, but fix electrode is using a " + "matrix method. For mobile electrodes use the conjugate gradient algorithm " + "without matrix ('algo cg').", + fix_id); } // check for package intel @@ -478,7 +485,7 @@ void FixElectrodeConp::post_constructor() input->variable->set(fmt::format("{} equal f_{}[{}]", var_vtop, fixname, 1 + top_group)); input->variable->set(fmt::format("{} equal (v_{}-v_{})/lz", var_efield, var_vbot, var_vtop)); // check for other efields and warn if found - if (modify->get_fix_by_style("^efield").size() > 0 && comm->me == 0) + if ((modify->get_fix_by_style("^efield").size() > 0) && (comm->me == 0)) error->warning(FLERR, "Other efield fixes found -- please make sure this is intended!"); // call fix command: // fix [varstem]_efield all efield 0.0 0.0 [var_vdiff]/lz @@ -638,13 +645,14 @@ void FixElectrodeConp::setup_post_neighbor() /* ---------------------------------------------------------------------- */ -void FixElectrodeConp::setup_pre_reverse(int eflag, int /*vflag*/) +void FixElectrodeConp::setup_pre_reverse(int eflag, int vflag) { + if (pair->did_tally_callback() && (comm->me == 0)) + error->warning(FLERR, "Computation of virials in fix {} is incompatible with TALLY package", style); // correct forces for initial timestep - gausscorr(eflag, true); + ev_init(eflag, vflag); + gausscorr(eflag, vflag, true); self_energy(eflag); - // potential_energy(eflag); // not always part of the energy, depending on ensemble, therefore - // removed } /* ---------------------------------------------------------------------- */ @@ -674,7 +682,7 @@ void FixElectrodeConp::invert() void FixElectrodeConp::symmetrize() { // S matrix to enforce charge neutrality constraint - if (read_inv && comm->me == 0) + if (read_inv && (comm->me == 0)) error->warning(FLERR, "Symmetrizing matrix from file. Make sure the provided matrix has not been " "symmetrized yet."); @@ -755,11 +763,11 @@ void FixElectrodeConp::setup_pre_exchange() // create_taglist // if memory_usage > 0.5 GiB, warn with expected usage double mem_needed = memory_usage(); mem_needed /= (1024 * 1024 * 1024); // convert to GiB - if (mem_needed > 0.5 && comm->me == 0) + if ((mem_needed > 0.5) && (comm->me == 0)) error->warning(FLERR, - "Please ensure there is sufficient memory for fix electrode " + "Please ensure there is sufficient memory for fix {} " "(anticipated usage is at least {:.1f} GiB per proc)", - mem_needed); + style, mem_needed); } /* ---------------------------------------------------------------------- */ @@ -771,12 +779,11 @@ void FixElectrodeConp::pre_force(int) /* ---------------------------------------------------------------------- */ -void FixElectrodeConp::pre_reverse(int eflag, int /*vflag*/) +void FixElectrodeConp::pre_reverse(int eflag, int vflag) { - gausscorr(eflag, true); + ev_init(eflag, vflag); + gausscorr(eflag, vflag, true); self_energy(eflag); - //potential_energy(eflag); // not always part of the energy, depending on ensemble, therefore - // removed } /* ---------------------------------------------------------------------- */ @@ -924,7 +931,7 @@ void FixElectrodeConp::update_charges() dot_old = dot_new; } recompute_potential(std::move(b), q_local); - if (delta > cg_threshold && comm->me == 0) error->warning(FLERR, "CG threshold not reached"); + if ((delta > cg_threshold) && (comm->me == 0)) error->warning(FLERR, "CG threshold not reached"); } else { error->all(FLERR, "This algorithm is not implemented, yet"); } @@ -1224,11 +1231,10 @@ double FixElectrodeConp::self_energy(int eflag) /* ---------------------------------------------------------------------- */ -double FixElectrodeConp::gausscorr(int eflag, bool fflag) +double FixElectrodeConp::gausscorr(int eflag, int vflag, bool fflag) { // correction to short range interaction due to eta - int evflag = pair->evflag; double const qqrd2e = force->qqrd2e; int const nlocal = atom->nlocal; int *mask = atom->mask; @@ -1294,13 +1300,11 @@ double FixElectrodeConp::gausscorr(int eflag, bool fflag) f[j][2] -= delz * fpair; } } - - double ecoul = 0.; - if (eflag) ecoul = -prefactor * erfc_etar; - - if (evflag) { - force->pair->ev_tally(i, j, nlocal, newton_pair, 0., ecoul, fpair, delx, dely, delz); + if (eflag) { + double ecoul = -prefactor * erfc_etar; + force->pair->ev_tally(i, j, nlocal, newton_pair, 0., ecoul, 0., 0., 0., 0.); } + if (vflag) v_tally(i, j, nlocal, newton_pair, fpair, delx, dely, delz); } } } @@ -1621,3 +1625,70 @@ void FixElectrodeConp::unpack_forward_comm(int n, int first, double *buf) int const last = first + n; for (int i = first, m = 0; i < last; i++) atom->q[i] = buf[m++]; } + +/* ---------------------------------------------------------------------- + Tally virial of pair interactions in pre_reverse. This cannot be done with pair->ev_tally() + because compute_fdotr is called before pre_reverse, i.e. Virials need to be tallied even if fdotr + is used. +------------------------------------------------------------------------- */ + +void FixElectrodeConp::v_tally(int i, int j, int nlocal, int newton_pair, double fpair, double delx, + double dely, double delz) +{ + double v[6]; + if (vflag_either) { + v[0] = delx * delx * fpair; + v[1] = dely * dely * fpair; + v[2] = delz * delz * fpair; + v[3] = delx * dely * fpair; + v[4] = delx * delz * fpair; + v[5] = dely * delz * fpair; + + if (vflag_global) { + if (newton_pair) { + virial[0] += v[0]; + virial[1] += v[1]; + virial[2] += v[2]; + virial[3] += v[3]; + virial[4] += v[4]; + virial[5] += v[5]; + } else { + if (i < nlocal) { + virial[0] += 0.5 * v[0]; + virial[1] += 0.5 * v[1]; + virial[2] += 0.5 * v[2]; + virial[3] += 0.5 * v[3]; + virial[4] += 0.5 * v[4]; + virial[5] += 0.5 * v[5]; + } + if (j < nlocal) { + virial[0] += 0.5 * v[0]; + virial[1] += 0.5 * v[1]; + virial[2] += 0.5 * v[2]; + virial[3] += 0.5 * v[3]; + virial[4] += 0.5 * v[4]; + virial[5] += 0.5 * v[5]; + } + } + } + + if (vflag_atom) { + if (newton_pair || i < nlocal) { + vatom[i][0] += 0.5 * v[0]; + vatom[i][1] += 0.5 * v[1]; + vatom[i][2] += 0.5 * v[2]; + vatom[i][3] += 0.5 * v[3]; + vatom[i][4] += 0.5 * v[4]; + vatom[i][5] += 0.5 * v[5]; + } + if (newton_pair || j < nlocal) { + vatom[j][0] += 0.5 * v[0]; + vatom[j][1] += 0.5 * v[1]; + vatom[j][2] += 0.5 * v[2]; + vatom[j][3] += 0.5 * v[3]; + vatom[j][4] += 0.5 * v[4]; + vatom[j][5] += 0.5 * v[5]; + } + } + } +} diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index a1d7530bd1..b0b4a1fd46 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -119,10 +119,11 @@ class FixElectrodeConp : public Fix { void create_taglist(); void invert(); void symmetrize(); - double gausscorr(int, bool); + double gausscorr(int, int, bool); void update_charges(); double potential_energy(); double self_energy(int); + void v_tally(int, int, int, int, double, double, double, double); void write_to_file(FILE *, const std::vector &, const std::vector> &); void read_from_file(const std::string &input_file, double **, const std::string &); void compute_sd_vectors(); diff --git a/src/COLVARS/group_ndx.cpp b/src/EXTRA-COMMAND/group_ndx.cpp similarity index 59% rename from src/COLVARS/group_ndx.cpp rename to src/EXTRA-COMMAND/group_ndx.cpp index 05a50a1596..1dc0d3af97 100644 --- a/src/COLVARS/group_ndx.cpp +++ b/src/EXTRA-COMMAND/group_ndx.cpp @@ -1,4 +1,3 @@ -// clang-format off // -*- c++ -*- /* ---------------------------------------------------------------------- @@ -34,12 +33,15 @@ using namespace LAMMPS_NS; static int cmptagint(const void *p1, const void *p2) { - const tagint i1 = * static_cast(p1); - const tagint i2 = * static_cast(p2); - if (i1 == i2) return 0; + const tagint i1 = *static_cast(p1); + const tagint i2 = *static_cast(p2); + if (i1 == i2) + return 0; else { - if (i1 < i2) return -1; - else return 1; + if (i1 < i2) + return -1; + else + return 1; } } @@ -49,27 +51,24 @@ void Group2Ndx::command(int narg, char **arg) { FILE *fp = nullptr; - if (narg < 1) error->all(FLERR,"Illegal group2ndx command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "group2ndx", error); - if (atom->tag_enable == 0) - error->all(FLERR,"Must have atom IDs for group2ndx command"); + if (atom->tag_enable == 0) error->all(FLERR, "Must have atom IDs for group2ndx command"); if (comm->me == 0) { fp = fopen(arg[0], "w"); if (fp == nullptr) - error->one(FLERR,"Cannot open index file for writing: {}", utils::getsyserror()); - utils::logmesg(lmp,"Writing groups to index file {}:\n",arg[0]); + error->one(FLERR, "Cannot open index file for writing: {}", utils::getsyserror()); + utils::logmesg(lmp, "Writing groups to index file {}:\n", arg[0]); } - if (narg == 1) { // write out all groups - for (int i=0; i < group->ngroup; ++i) { - write_group(fp,i); - } - } else { // write only selected groups - for (int i=1; i < narg; ++i) { + if (narg == 1) { // write out all groups + for (int i = 0; i < group->ngroup; ++i) { write_group(fp, i); } + } else { // write only selected groups + for (int i = 1; i < narg; ++i) { int gid = group->find(arg[i]); if (gid < 0) error->all(FLERR, "Non-existing group requested"); - write_group(fp,gid); + write_group(fp, gid); } } @@ -85,22 +84,26 @@ void Group2Ndx::write_group(FILE *fp, int gid) bigint gcount = group->count(gid); int lnum, width, cols; + if (utils::strmatch(group->names[gid], "\\s+")) { + if (fp) utils::logmesg(lmp, " skipping group {}...done", group->names[gid]); + return; + } if (fp) { - utils::logmesg(lmp," writing group {}...",group->names[gid]); + utils::logmesg(lmp, " writing group {}...", group->names[gid]); // the "all" group in LAMMPS is called "System" in Gromacs if (gid == 0) { fputs("[ System ]\n", fp); } else { - fmt::print(fp,"[ {} ]\n", group->names[gid]); + fmt::print(fp, "[ {} ]\n", group->names[gid]); } - width = log10((double) atom->natoms)+2; + width = log10((double) atom->natoms) + 2; cols = 80 / width; } if (gcount > 0) { - const int * const mask = atom->mask; - const tagint * const tag = atom->tag; + const int *const mask = atom->mask; + const tagint *const tag = atom->tag; const int groupbit = group->bitmask[gid]; const int nlocal = atom->nlocal; int i; @@ -111,45 +114,45 @@ void Group2Ndx::write_group(FILE *fp, int gid) for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) sendlist[lnum++] = tag[i]; - int nrecv=0; + int nrecv = 0; bigint allrecv; if (comm->me == 0) { MPI_Status status; MPI_Request request; - for (i=0; i < lnum; i++) - recvlist[i] = sendlist[i]; + for (i = 0; i < lnum; i++) recvlist[i] = sendlist[i]; allrecv = lnum; - for (i=1; i < comm->nprocs; ++i) { - MPI_Irecv(recvlist+allrecv,gcount-allrecv,MPI_LMP_TAGINT,i,0, world,&request); - MPI_Send(&nrecv,0,MPI_INT,i,0,world); // block rank "i" until we are ready to receive - MPI_Wait(&request,&status); - MPI_Get_count(&status,MPI_LMP_TAGINT,&nrecv); + for (i = 1; i < comm->nprocs; ++i) { + MPI_Irecv(recvlist + allrecv, gcount - allrecv, MPI_LMP_TAGINT, i, 0, world, &request); + // block rank "i" until we are ready to receive + MPI_Send(&nrecv, 0, MPI_INT, i, 0, world); + MPI_Wait(&request, &status); + MPI_Get_count(&status, MPI_LMP_TAGINT, &nrecv); allrecv += nrecv; } // sort received list - qsort((void *)recvlist, allrecv, sizeof(tagint), cmptagint); + qsort((void *) recvlist, allrecv, sizeof(tagint), cmptagint); } else { - MPI_Recv(&nrecv,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE); - MPI_Rsend(sendlist,lnum,MPI_LMP_TAGINT,0,0,world); + MPI_Recv(&nrecv, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE); + MPI_Rsend(sendlist, lnum, MPI_LMP_TAGINT, 0, 0, world); } - delete [] sendlist; + delete[] sendlist; } if (fp) { int i, j; - for (i=0, j=0; i < gcount; ++i) { - fmt::print(fp,"{:>{}}",recvlist[i],width); + for (i = 0, j = 0; i < gcount; ++i) { + fmt::print(fp, "{:>{}}", recvlist[i], width); ++j; if (j == cols) { - fputs("\n",fp); + fputs("\n", fp); j = 0; } } - if (j > 0) fputs("\n",fp); - utils::logmesg(lmp,"done\n"); + if (j > 0) fputs("\n", fp); + utils::logmesg(lmp, "done\n"); } if (gcount > 0) delete[] recvlist; } diff --git a/src/COLVARS/group_ndx.h b/src/EXTRA-COMMAND/group_ndx.h similarity index 100% rename from src/COLVARS/group_ndx.h rename to src/EXTRA-COMMAND/group_ndx.h diff --git a/src/EXTRA-COMMAND/ndx_group.cpp b/src/EXTRA-COMMAND/ndx_group.cpp new file mode 100644 index 0000000000..c5b0d3cf8a --- /dev/null +++ b/src/EXTRA-COMMAND/ndx_group.cpp @@ -0,0 +1,220 @@ +// -*- c++ -*- + +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "ndx_group.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "group.h" +#include "tokenizer.h" + +using namespace LAMMPS_NS; +static constexpr int BUFLEN = 4096; + +// read file until next section "name" or any next section if name == "" + +static std::string find_section(FILE *fp, const std::string &name) +{ + char linebuf[BUFLEN]; + + fgets(linebuf, BUFLEN, fp); + while (!feof(fp)) { + if (utils::strmatch(linebuf, "^\\s*\\[.*\\]\\s*$")) { + auto words = Tokenizer(linebuf).as_vector(); + if (words.size() != 3) + throw TokenizerException("Invalid group name in index file", + utils::trim(utils::strfind(linebuf, "[^\\[^\\]]+"))); + if (name.empty() || (name == words[1])) return words[1]; + } + fgets(linebuf, BUFLEN, fp); + } + return ""; +} + +static std::vector read_section(FILE *fp, std::string &name) +{ + char linebuf[BUFLEN]; + std::vector tagbuf; + + while (fgets(linebuf, BUFLEN, fp)) { + // start of new section. we are done, update "name" + if (utils::strmatch(linebuf, "^\\s*\\[.*\\]\\s*$")) { + auto words = Tokenizer(linebuf).as_vector(); + if (words.size() != 3) + throw TokenizerException("Invalid group name in index file", + utils::trim(utils::strfind(linebuf, "[^\\[^\\]]+"))); + name = words[1]; + return tagbuf; + } + ValueTokenizer values(linebuf); + while (values.has_next()) tagbuf.push_back(values.next_tagint()); + } + // set empty name to indicate end of file + name = ""; + return tagbuf; +} + +/* ---------------------------------------------------------------------- */ + +void Ndx2Group::command(int narg, char **arg) +{ + int len; + bigint num; + FILE *fp; + std::string name, next; + + if (narg < 1) utils::missing_cmd_args(FLERR, "ndx2group", error); + if (atom->tag_enable == 0) error->all(FLERR, "Must have atom IDs for ndx2group command"); + if (atom->map_style == Atom::MAP_NONE) + error->all(FLERR, "Must have an atom map for ndx2group command"); + if (comm->me == 0) { + fp = fopen(arg[0], "r"); + if (fp == nullptr) + error->one(FLERR, "Cannot open index file for reading: {}", utils::getsyserror()); + utils::logmesg(lmp, "Reading groups from index file {}:\n", arg[0]); + } + + if (narg == 1) { // restore all groups + + if (comm->me == 0) { + try { + name = find_section(fp, ""); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } + + while (!name.empty()) { + // skip over group "all", which is called "System" in gromacs + if (name == "System") { + try { + name = find_section(fp, ""); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } + continue; + } + + utils::logmesg(lmp, " Processing group '{}'\n", name); + len = name.size() + 1; + MPI_Bcast(&len, 1, MPI_INT, 0, world); + if (len > 1) { + MPI_Bcast((void *) name.c_str(), len, MPI_CHAR, 0, world); + + // read tags for atoms in group and broadcast + std::vector tags; + try { + tags = read_section(fp, next); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } + num = tags.size(); + MPI_Bcast(&num, 1, MPI_LMP_BIGINT, 0, world); + MPI_Bcast((void *) tags.data(), num, MPI_LMP_TAGINT, 0, world); + create(name, tags); + name = next; + } + } + len = -1; + MPI_Bcast(&len, 1, MPI_INT, 0, world); + + } else { + + while (true) { + MPI_Bcast(&len, 1, MPI_INT, 0, world); + if (len < 0) break; + if (len > 1) { + char *buf = new char[len]; + MPI_Bcast(buf, len, MPI_CHAR, 0, world); + MPI_Bcast(&num, 1, MPI_LMP_BIGINT, 0, world); + tagint *tbuf = new tagint[num]; + MPI_Bcast(tbuf, num, MPI_LMP_TAGINT, 0, world); + create(buf, std::vector(tbuf, tbuf + num)); + delete[] buf; + delete[] tbuf; + } + } + } + + } else { // restore selected groups + + for (int idx = 1; idx < narg; ++idx) { + if (comm->me == 0) { + + // find named section, search from beginning of file + rewind(fp); + try { + name = find_section(fp, arg[idx]); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } + utils::logmesg(lmp, " {} group '{}'\n", name.size() ? "Processing" : "Skipping", arg[idx]); + len = name.size() + 1; + MPI_Bcast(&len, 1, MPI_INT, 0, world); + if (len > 1) { + MPI_Bcast((void *) name.c_str(), len, MPI_CHAR, 0, world); + + // read tags for atoms in group and broadcast + std::vector tags; + try { + tags = read_section(fp, next); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } + num = tags.size(); + MPI_Bcast(&num, 1, MPI_LMP_BIGINT, 0, world); + MPI_Bcast((void *) tags.data(), num, MPI_LMP_TAGINT, 0, world); + create(name, tags); + name = next; + } + } else { + MPI_Bcast(&len, 1, MPI_INT, 0, world); + if (len > 1) { + char *buf = new char[len]; + MPI_Bcast(buf, len, MPI_CHAR, 0, world); + MPI_Bcast(&num, 1, MPI_LMP_BIGINT, 0, world); + tagint *tbuf = new tagint[num]; + MPI_Bcast(tbuf, num, MPI_LMP_TAGINT, 0, world); + create(buf, std::vector(tbuf, tbuf + num)); + delete[] buf; + delete[] tbuf; + } + } + } + } + if (comm->me == 0) fclose(fp); +} + +/* ---------------------------------------------------------------------- */ + +void Ndx2Group::create(const std::string &name, const std::vector &tags) +{ + // wipe out all members if the group exists. gid==0 is group "all" + int gid = group->find(name); + if (gid > 0) group->assign(name + " clear"); + + // map from global to local + const int nlocal = atom->nlocal; + int *flags = (int *) calloc(nlocal, sizeof(int)); + for (bigint i = 0; i < (int) tags.size(); ++i) { + const int id = atom->map(tags[i]); + if (id < nlocal && id >= 0) flags[id] = 1; + } + group->create(name, flags); + free(flags); +} diff --git a/src/COLVARS/ndx_group.h b/src/EXTRA-COMMAND/ndx_group.h similarity index 100% rename from src/COLVARS/ndx_group.h rename to src/EXTRA-COMMAND/ndx_group.h diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.cpp b/src/EXTRA-PAIR/pair_coul_slater_long.cpp index 65906f73b5..09926f6533 100644 --- a/src/EXTRA-PAIR/pair_coul_slater_long.cpp +++ b/src/EXTRA-PAIR/pair_coul_slater_long.cpp @@ -39,7 +39,6 @@ using namespace EwaldConst; PairCoulSlaterLong::PairCoulSlaterLong(LAMMPS *lmp) : Pair(lmp) { ewaldflag = pppmflag = 1; - qdist = 0.0; } /* ---------------------------------------------------------------------- */ @@ -232,7 +231,7 @@ void PairCoulSlaterLong::init_style() double PairCoulSlaterLong::init_one(int i, int j) { scale[j][i] = scale[i][j]; - return cut_coul+2.0*qdist; + return cut_coul; } /* ---------------------------------------------------------------------- diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.h b/src/EXTRA-PAIR/pair_coul_slater_long.h index ef1742ece1..04e0bfe35b 100644 --- a/src/EXTRA-PAIR/pair_coul_slater_long.h +++ b/src/EXTRA-PAIR/pair_coul_slater_long.h @@ -41,9 +41,7 @@ class PairCoulSlaterLong : public Pair { void *extract(const char *, int &) override; protected: - double cut_coul, cut_coulsq, qdist; - double lamda; - double g_ewald; + double cut_coul, cut_coulsq, lamda, g_ewald; double **scale; virtual void allocate(); diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index e0c5868e96..d343c16aae 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/src/FEP/fix_adapt_fep.cpp @@ -91,10 +91,22 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].which = PAIR; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR,arg[iarg+3],1,atom->ntypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); - utils::bounds(FLERR,arg[iarg+4],1,atom->ntypes, - adapt[nadapt].jlo,adapt[nadapt].jhi,error); + utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, lmp, Atom::ATOM); + utils::bounds_typelabel(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, lmp, Atom::ATOM); + + // switch i,j if i > j, if wildcards were not used + + if ( (adapt[nadapt].ilo == adapt[nadapt].ihi) && + (adapt[nadapt].jlo == adapt[nadapt].jhi) && + (adapt[nadapt].ilo > adapt[nadapt].jlo) ) { + adapt[nadapt].jlo = adapt[nadapt].ihi; + adapt[nadapt].ilo = adapt[nadapt].jhi; + adapt[nadapt].ihi = adapt[nadapt].ilo; + adapt[nadapt].jhi = adapt[nadapt].jlo; + } + if (utils::strmatch(arg[iarg+5],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+5]+2); } else error->all(FLERR,"Illegal fix adapt/fep command"); @@ -118,8 +130,8 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].aparam = CHARGE; chgflag = 1; } else error->all(FLERR,"Illegal fix adapt/fep command"); - utils::bounds(FLERR,arg[iarg+2],1,atom->ntypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); + utils::bounds_typelabel(FLERR, arg[iarg+2], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, lmp, Atom::ATOM); if (utils::strmatch(arg[iarg+3],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+3]+2); } else error->all(FLERR,"Illegal fix adapt/fep command"); diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp new file mode 100644 index 0000000000..1acd95b30c --- /dev/null +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp @@ -0,0 +1,474 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Eddy BARRAUD (IFPEN/Sorbonne) +------------------------------------------------------------------------- */ + +#include "pair_dpd_coul_slater_long_gpu.h" + +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "gpu_extra.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "suffix.h" +#include "update.h" + +#include "ewald_const.h" +#include "kspace.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace EwaldConst; + +// External functions from cuda library for atom decomposition + +int dpd_coul_slater_long_gpu_init(const int ntypes, double **cutsq, double **host_a0, + double **host_gamma, double **host_sigma, double **host_cut_dpd, + double **host_cut_dpdsq, double **host_cut_slatersq, + double *special_lj, const int inum, const int nall, + const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double *host_special_coul, const double qqrd2e, + const double g_ewald, const double lamda); +void dpd_coul_slater_long_gpu_clear(); +int **dpd_coul_slater_long_gpu_compute_n(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success, double **host_v, const double dtinvsqrt, + const int seed, const int timestep, double *boxlo, + double *prd); +void dpd_coul_slater_long_gpu_compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, tagint *tag, + double **host_v, const double dtinvsqrt, const int seed, + const int timestep, const int nlocal, double *boxlo, + double *prd); + +void dpd_coul_slater_long_gpu_get_extra_data(double *host_q); + +double dpd_coul_slater_long_gpu_bytes(); + +static constexpr double EPSILON = 1.0e-10; + +//#define _USE_UNIFORM_SARU_LCG +//#define _USE_UNIFORM_SARU_TEA8 +//#define _USE_GAUSSIAN_SARU_LCG + +#if !defined(_USE_UNIFORM_SARU_LCG) && !defined(_USE_UNIFORM_SARU_TEA8) && \ + !defined(_USE_GAUSSIAN_SARU_LCG) +#define _USE_UNIFORM_SARU_LCG +#endif + +// References: +// 1. Y. Afshar, F. Schmid, A. Pishevar, S. Worley, Comput. Phys. Comm. 184 (2013), 1119–1128. +// 2. C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput. Phys. Comm. 230 (2011), 7191-7201. +// PRNG period = 3666320093*2^32 ~ 2^64 ~ 10^19 + +#define LCGA 0x4beb5d59 // Full period 32 bit LCG +#define LCGC 0x2600e1f7 +#define oWeylPeriod 0xda879add // Prime period 3666320093 +#define oWeylOffset 0x8009d14b +#define TWO_N32 0.232830643653869628906250e-9f /* 2^-32 */ + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns uniformly distributed random numbers u in [-1.0;1.0] +// using the inherent LCG, then multiply u with sqrt(3) to "match" +// with a normal random distribution. +// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12) +// Curly brackets to make variables local to the scope. +#ifdef _USE_UNIFORM_SARU_LCG +#define numtyp double +#define SQRT3 (numtyp) 1.7320508075688772935274463 +#define saru(seed1, seed2, seed, timestep, randnum) \ + { \ + unsigned int seed3 = seed + timestep; \ + seed3 ^= (seed1 << 7) ^ (seed2 >> 6); \ + seed2 += (seed1 >> 4) ^ (seed3 >> 15); \ + seed1 ^= (seed2 << 9) + (seed3 << 8); \ + seed3 ^= 0xA5366B4D * ((seed2 >> 11) ^ (seed1 << 1)); \ + seed2 += 0x72BE1579 * ((seed1 << 4) ^ (seed3 >> 16)); \ + seed1 ^= 0x3F38A6ED * ((seed3 >> 5) ^ (((signed int) seed2) >> 22)); \ + seed2 += seed1 * seed3; \ + seed1 += seed3 ^ (seed2 >> 2); \ + seed2 ^= ((signed int) seed2) >> 17; \ + unsigned int state = 0x79dedea3 * (seed1 ^ (((signed int) seed1) >> 14)); \ + unsigned int wstate = (state + seed2) ^ (((signed int) state) >> 8); \ + state = state + (wstate * (wstate ^ 0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate >> 1); \ + state = LCGA * state + LCGC; \ + wstate = wstate + oWeylOffset + ((((signed int) wstate) >> 31) & oWeylPeriod); \ + unsigned int v = (state ^ (state >> 26)) + wstate; \ + unsigned int s = (signed int) ((v ^ (v >> 20)) * 0x6957f5a7); \ + randnum = SQRT3 * (s * TWO_N32 * (numtyp) 2.0 - (numtyp) 1.0); \ + } +#endif + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns uniformly distributed random numbers u in [-1.0;1.0] using TEA8 +// then multiply u with sqrt(3) to "match" with a normal random distribution +// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12) +#ifdef _USE_UNIFORM_SARU_TEA8 +#define numtyp double +#define SQRT3 (numtyp) 1.7320508075688772935274463 +#define k0 0xA341316C +#define k1 0xC8013EA4 +#define k2 0xAD90777D +#define k3 0x7E95761E +#define delta 0x9e3779b9 +#define rounds 8 +#define saru(seed1, seed2, seed, timestep, randnum) \ + { \ + unsigned int seed3 = seed + timestep; \ + seed3 ^= (seed1 << 7) ^ (seed2 >> 6); \ + seed2 += (seed1 >> 4) ^ (seed3 >> 15); \ + seed1 ^= (seed2 << 9) + (seed3 << 8); \ + seed3 ^= 0xA5366B4D * ((seed2 >> 11) ^ (seed1 << 1)); \ + seed2 += 0x72BE1579 * ((seed1 << 4) ^ (seed3 >> 16)); \ + seed1 ^= 0x3F38A6ED * ((seed3 >> 5) ^ (((signed int) seed2) >> 22)); \ + seed2 += seed1 * seed3; \ + seed1 += seed3 ^ (seed2 >> 2); \ + seed2 ^= ((signed int) seed2) >> 17; \ + unsigned int state = 0x79dedea3 * (seed1 ^ (((signed int) seed1) >> 14)); \ + unsigned int wstate = (state + seed2) ^ (((signed int) state) >> 8); \ + state = state + (wstate * (wstate ^ 0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate >> 1); \ + unsigned int sum = 0; \ + for (int i = 0; i < rounds; i++) { \ + sum += delta; \ + state += ((wstate << 4) + k0) ^ (wstate + sum) ^ ((wstate >> 5) + k1); \ + wstate += ((state << 4) + k2) ^ (state + sum) ^ ((state >> 5) + k3); \ + } \ + unsigned int v = (state ^ (state >> 26)) + wstate; \ + unsigned int s = (signed int) ((v ^ (v >> 20)) * 0x6957f5a7); \ + randnum = SQRT3 * (s * TWO_N32 * (numtyp) 2.0 - (numtyp) 1.0); \ + } +#endif + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns two uniformly distributed random numbers r1 and r2 in [-1.0;1.0], +// and uses the polar method (Marsaglia's) to transform to a normal random value +// This is used to compared with CPU DPD using RandMars::gaussian() +#ifdef _USE_GAUSSIAN_SARU_LCG +#define numtyp double +#define saru(seed1, seed2, seed, timestep, randnum) \ + { \ + unsigned int seed3 = seed + timestep; \ + seed3 ^= (seed1 << 7) ^ (seed2 >> 6); \ + seed2 += (seed1 >> 4) ^ (seed3 >> 15); \ + seed1 ^= (seed2 << 9) + (seed3 << 8); \ + seed3 ^= 0xA5366B4D * ((seed2 >> 11) ^ (seed1 << 1)); \ + seed2 += 0x72BE1579 * ((seed1 << 4) ^ (seed3 >> 16)); \ + seed1 ^= 0x3F38A6ED * ((seed3 >> 5) ^ (((signed int) seed2) >> 22)); \ + seed2 += seed1 * seed3; \ + seed1 += seed3 ^ (seed2 >> 2); \ + seed2 ^= ((signed int) seed2) >> 17; \ + unsigned int state = 0x12345678; \ + unsigned int wstate = 12345678; \ + state = 0x79dedea3 * (seed1 ^ (((signed int) seed1) >> 14)); \ + wstate = (state + seed2) ^ (((signed int) state) >> 8); \ + state = state + (wstate * (wstate ^ 0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate >> 1); \ + unsigned int v, s; \ + numtyp r1, r2, rsq; \ + while (1) { \ + state = LCGA * state + LCGC; \ + wstate = wstate + oWeylOffset + ((((signed int) wstate) >> 31) & oWeylPeriod); \ + v = (state ^ (state >> 26)) + wstate; \ + s = (signed int) ((v ^ (v >> 20)) * 0x6957f5a7); \ + r1 = s * TWO_N32 * (numtyp) 2.0 - (numtyp) 1.0; \ + state = LCGA * state + LCGC; \ + wstate = wstate + oWeylOffset + ((((signed int) wstate) >> 31) & oWeylPeriod); \ + v = (state ^ (state >> 26)) + wstate; \ + s = (signed int) ((v ^ (v >> 20)) * 0x6957f5a7); \ + r2 = s * TWO_N32 * (numtyp) 2.0 - (numtyp) 1.0; \ + rsq = r1 * r1 + r2 * r2; \ + if (rsq < (numtyp) 1.0) break; \ + } \ + numtyp fac = sqrt((numtyp) -2.0 * log(rsq) / rsq); \ + randnum = r2 * fac; \ + } +#endif + +/* ---------------------------------------------------------------------- */ + +PairDPDCoulSlaterLongGPU::PairDPDCoulSlaterLongGPU(LAMMPS *lmp) : PairDPDCoulSlaterLong(lmp), gpu_mode(GPU_FORCE) +{ + respa_enable = 0; + reinitflag = 0; + cpu_time = 0.0; + suffix_flag |= Suffix::GPU; + GPU_EXTRA::gpu_ready(lmp->modify, lmp->error); +} + +/* ---------------------------------------------------------------------- + free all arrays +------------------------------------------------------------------------- */ + +PairDPDCoulSlaterLongGPU::~PairDPDCoulSlaterLongGPU() +{ + dpd_coul_slater_long_gpu_clear(); +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLongGPU::compute(int eflag, int vflag) +{ + ev_init(eflag, vflag); + + int nall = atom->nlocal + atom->nghost; + int inum, host_start; + + double dtinvsqrt = 1.0 / sqrt(update->dt); + + bool success = true; + int *ilist, *numneigh, **firstneigh; + + double *q = atom->q; + dpd_coul_slater_long_gpu_get_extra_data(q); + + if (gpu_mode != GPU_FORCE) { + double sublo[3], subhi[3]; + if (domain->triclinic == 0) { + sublo[0] = domain->sublo[0]; + sublo[1] = domain->sublo[1]; + sublo[2] = domain->sublo[2]; + subhi[0] = domain->subhi[0]; + subhi[1] = domain->subhi[1]; + subhi[2] = domain->subhi[2]; + } else { + domain->bbox(domain->sublo_lamda, domain->subhi_lamda, sublo, subhi); + } + inum = atom->nlocal; + firstneigh = dpd_coul_slater_long_gpu_compute_n( + neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag, atom->nspecial, + atom->special, eflag, vflag, eflag_atom, vflag_atom, host_start, &ilist, &numneigh, + cpu_time, success, atom->v, dtinvsqrt, seed, update->ntimestep, domain->boxlo, domain->prd); + } else { + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + dpd_coul_slater_long_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, + eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->tag, + atom->v, dtinvsqrt, seed, update->ntimestep, atom->nlocal, domain->boxlo, + domain->prd); + } + if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); + if (host_start < inum) { + cpu_time = platform::walltime(); + cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); + cpu_time = platform::walltime() - cpu_time; + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLongGPU::init_style() +{ + + if (comm->ghost_velocity == 0) + error->all(FLERR,"Pair dpd requires ghost atoms store velocity"); + if (!atom->q_flag) + error->all(FLERR,"Pair style coul/slater/long requires atom attribute q"); + // ensure use of KSpace long-range solver, set g_ewald + if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; + + // Repeat cutsq calculation because done after call to init_style + double maxcut = -1.0; + double mcut; + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) { + mcut = init_one(i, j); + mcut *= mcut; + if (mcut > maxcut) maxcut = mcut; + cutsq[i][j] = cutsq[j][i] = mcut; + } else + cutsq[i][j] = cutsq[j][i] = 0.0; + } + } + double cell_size = sqrt(maxcut) + neighbor->skin; + + int maxspecial = 0; + if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; + int success = + dpd_coul_slater_long_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, + cut_dpd, cut_dpdsq, cut_slatersq, force->special_lj, atom->nlocal, + atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, + force->special_coul, force->qqrd2e, g_ewald, lamda); + GPU_EXTRA::check_flag(success, error, world); + + if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL); + +} + +/* ---------------------------------------------------------------------- */ + +double PairDPDCoulSlaterLongGPU::memory_usage() +{ + double bytes = Pair::memory_usage(); + return bytes + dpd_coul_slater_long_gpu_bytes(); +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDCoulSlaterLongGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) +{ + int i, j, ii, jj, jnum, itype, jtype; + double qtmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair; + double vxtmp, vytmp, vztmp, delvx, delvy, delvz; + double r2inv,forcedpd,forcecoul,factor_coul; + double grij,expm2,prefactor,t,erfc; + double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; + int *jlist; + double slater_term; + + tagint itag, jtag; + + double *q = atom->q; + double *special_coul = force->special_coul; + double qqrd2e = force->qqrd2e; + + evdwl = 0.0; + ecoul = 0.0; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + int *type = atom->type; + tagint *tag = atom->tag; + double *special_lj = force->special_lj; + double dtinvsqrt = 1.0 / sqrt(update->dt); + int timestep = (int) update->ntimestep; + + // loop over neighbors of my atoms + + for (ii = start; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + vxtmp = v[i][0]; + vytmp = v[i][1]; + vztmp = v[i][2]; + itype = type[i]; + itag = tag[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + factor_sqrt = special_sqrt[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + jtype = type[j]; + jtag = tag[j]; + + // forces if below maximum cutoff + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (evflag) evdwl = ecoul = 0.0; + // apply DPD force if distance below DPD cutoff + if (rsq < cut_dpdsq[itype][jtype] && r > EPSILON ) { + rinv = 1.0 / r; + delvx = vxtmp - v[j][0]; + delvy = vytmp - v[j][1]; + delvz = vztmp - v[j][2]; + dot = delx * delvx + dely * delvy + delz * delvz; + wd = 1.0 - r / cut[itype][jtype]; + + unsigned int tag1 = itag, tag2 = jtag; + if (tag1 > tag2) { + tag1 = jtag; + tag2 = itag; + } + + randnum = 0.0; + saru(tag1, tag2, seed, timestep, randnum); + + // conservative force = a0 * wd + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + forcedpd = a0[itype][jtype]*wd; + forcedpd -= gamma[itype][jtype]*wd*wd*dot*rinv; + forcedpd *= factor_dpd; + forcedpd += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt; + forcedpd *= rinv; + + if (eflag) { + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; + evdwl *= factor_dpd; + } + + } else forcedpd = 0.0; + + // apply Slater electrostatic force if distance below Slater cutoff + // and the two species are charged + if (rsq < cut_slatersq[itype][jtype]){ + r2inv = 1.0/rsq; + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + prefactor = qqrd2e * qtmp*q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); + forcecoul *= r2inv; + + if (eflag) { + ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); + } + + } else forcecoul = 0.0; + + fpair = forcedpd + forcecoul; + + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; + + if (evflag) ev_tally_full(i, evdwl, ecoul, fpair, delx, dely, delz); + } + } + } +} diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.h b/src/GPU/pair_dpd_coul_slater_long_gpu.h new file mode 100644 index 0000000000..5903391d4d --- /dev/null +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.h @@ -0,0 +1,45 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(dpd/coul/slater/long/gpu,PairDPDCoulSlaterLongGPU); +// clang-format on +#else + +#ifndef LMP_PAIR_DPD_COUL_SLATER_LONG_GPU_H +#define LMP_PAIR_DPD_COUL_SLATER_LONG_GPU_H + +#include "pair_dpd_coul_slater_long.h" + +namespace LAMMPS_NS { + +class PairDPDCoulSlaterLongGPU : public PairDPDCoulSlaterLong { + public: + PairDPDCoulSlaterLongGPU(LAMMPS *lmp); + ~PairDPDCoulSlaterLongGPU() override; + void cpu_compute(int, int, int, int, int *, int *, int **); + void compute(int, int) override; + void init_style() override; + double memory_usage() override; + + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + + private: + int gpu_mode; + double cpu_time; +}; + +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/GRANULAR/fix_add_heat.cpp b/src/GRANULAR/fix_add_heat.cpp new file mode 100644 index 0000000000..01bc22cdf4 --- /dev/null +++ b/src/GRANULAR/fix_add_heat.cpp @@ -0,0 +1,161 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Joel Clemmer (SNL) +------------------------------------------------------------------------- */ + +#include "fix_add_heat.h" + +#include "atom.h" +#include "error.h" +#include "input.h" +#include "memory.h" +#include "update.h" +#include "variable.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +enum { CONSTANT, EQUAL, ATOM }; +enum { ADD, LINEAR, QUARTIC }; + +/* ---------------------------------------------------------------------- */ + +FixAddHeat::FixAddHeat(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), varstr(nullptr), vatom(nullptr) +{ + if (narg < 5) utils::missing_cmd_args(FLERR, "fix add/heat", error); + dynamic_group_allow = 1; + overwrite_flag = 0; + + if (strcmp(arg[3], "constant") == 0) { + style = ADD; + } else if (strcmp(arg[3], "linear") == 0) { + style = LINEAR; + } else if (strcmp(arg[3], "quartic") == 0) { + style = QUARTIC; + } else { + error->all(FLERR, "Invalid option {}", arg[3]); + } + + if (utils::strmatch(arg[4], "^v_")) { + varstr = utils::strdup(arg[4] + 2); + } else { + value = utils::numeric(FLERR, arg[4], false, lmp); + vstyle = CONSTANT; + } + + int iarg = 5; + if (style != ADD) { + if (narg != 6) utils::missing_cmd_args(FLERR, "fix add/heat", error); + prefactor = utils::numeric(FLERR, arg[5], false, lmp); + iarg = 6; + } + + // optional args + + while (iarg < narg) { + if (strcmp(arg[iarg], "overwrite") == 0) { + if (iarg + 1 >= narg) utils::missing_cmd_args(FLERR, "fix add/heat", error); + overwrite_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; + } else { + error->all(FLERR, "Illegal fix add/heat command, invalid argument {}", arg[iarg]); + } + } + + maxatom = -1; +} + +/* ---------------------------------------------------------------------- */ + +FixAddHeat::~FixAddHeat() +{ + delete[] varstr; + memory->destroy(vatom); +} + +/* ---------------------------------------------------------------------- */ + +int FixAddHeat::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixAddHeat::init() +{ + if (!atom->temperature_flag) + error->all(FLERR, "Fix add/heat requires atom style with temperature property"); + if (!atom->heatflow_flag) + error->all(FLERR, "Fix add/heat requires atom style with heatflow property"); + + // check variable + + if (varstr) { + var = input->variable->find(varstr); + if (var < 0) error->all(FLERR, "Variable {} for fix addforce does not exist", varstr); + if (input->variable->equalstyle(var)) + vstyle = EQUAL; + else if (input->variable->atomstyle(var)) + vstyle = ATOM; + else + error->all(FLERR, "Variable {} for fix addforce is invalid style", varstr); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixAddHeat::post_force(int /*vflag*/) +{ + int *mask = atom->mask; + double *heatflow = atom->heatflow; + double *temperature = atom->temperature; + double dtinv = 1.0 / update->dt; + + if (vstyle == ATOM) { + if (atom->nmax > maxatom) { + maxatom = atom->nmax; + memory->destroy(vatom); + memory->create(vatom, maxatom, "addheat:vatom"); + } + + input->variable->compute_atom(var, igroup, &vatom[0], 1, 0); + } + + if (overwrite_flag) + for (int i = 0; i < atom->nlocal; i++) + if (mask[i] & groupbit) + heatflow[i] = 0.0; + + double vtmp, dt; + if (vstyle == CONSTANT) vtmp = value; + if (vstyle == EQUAL) vtmp = input->variable->compute_equal(var); + for (int i = 0; i < atom->nlocal; i++) { + if (mask[i] & groupbit) { + if (vstyle == ATOM) vtmp = vatom[i]; + + if (style == ADD) { + heatflow[i] += dtinv * vtmp; + } else if (style == LINEAR) { + heatflow[i] += dtinv * prefactor * (vtmp - temperature[i]); + } else if (style == QUARTIC) { + heatflow[i] += dtinv * prefactor * (pow(vtmp, 4.0) - pow(temperature[i], 4.0)); + } + } + } +} diff --git a/src/GRANULAR/fix_add_heat.h b/src/GRANULAR/fix_add_heat.h new file mode 100644 index 0000000000..4fa8adf42e --- /dev/null +++ b/src/GRANULAR/fix_add_heat.h @@ -0,0 +1,45 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(add/heat,FixAddHeat); +// clang-format on +#else + +#ifndef LMP_FIX_ADD_HEAT_H +#define LMP_FIX_ADD_HEAT_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixAddHeat : public Fix { + public: + FixAddHeat(class LAMMPS *, int, char **); + ~FixAddHeat() override; + int setmask() override; + void init() override; + void post_force(int) override; + + protected: + double value, prefactor; + int var, vstyle, maxatom, style, overwrite_flag; + char *varstr; + double *vatom; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 2dcaf9069f..a4e76aa87a 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -703,7 +703,7 @@ void FixPour::pre_exchange() // rebuild atom map if (atom->map_style != Atom::MAP_NONE) { - if (success) atom->map_init(); + atom->map_init(); atom->map_set(); } diff --git a/src/INTEL/fix_nh_intel.cpp b/src/INTEL/fix_nh_intel.cpp index 5455576a1c..8de52835e2 100644 --- a/src/INTEL/fix_nh_intel.cpp +++ b/src/INTEL/fix_nh_intel.cpp @@ -26,6 +26,7 @@ #include "memory.h" #include "modify.h" #include "neighbor.h" +#include "respa.h" #include "update.h" #include @@ -335,8 +336,13 @@ void FixNHIntel::reset_dt() // If using respa, then remap is performed in innermost level - if (utils::strmatch(update->integrate_style,"^respa")) + if (utils::strmatch(update->integrate_style,"^respa")) { + auto respa_ptr = dynamic_cast(update->integrate); + if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style); + nlevels_respa = respa_ptr->nlevels; + step_respa = respa_ptr->step; dto = 0.5*step_respa[0]; + } if (pstat_flag) pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain); diff --git a/src/INTEL/npair_skip_intel.cpp b/src/INTEL/npair_skip_intel.cpp index 3596237746..9353a6f520 100644 --- a/src/INTEL/npair_skip_intel.cpp +++ b/src/INTEL/npair_skip_intel.cpp @@ -74,9 +74,13 @@ void NPairSkipIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, const int nlocal = atom->nlocal; const int e_nall = nlocal + atom->nghost; const int * _noalias const type = atom->type; + const tagint * _noalias const molecule = atom->molecule; + int * _noalias const ilist = list->ilist; int * _noalias const numneigh = list->numneigh; int ** _noalias const firstneigh = (int ** const)list->firstneigh; // NOLINT + const int molskip = list->molskip; + const int * _noalias const ilist_skip = list->listskip->ilist; const int * _noalias const numneigh_skip = list->listskip->numneigh; const int ** _noalias const firstneigh_skip = (const int ** const)list->listskip->firstneigh; // NOLINT @@ -110,7 +114,7 @@ void NPairSkipIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, for (int ii = ifrom; ii < ito; ii++) { const int i = ilist_skip[ii]; const int itype = type[i]; - if (iskip[itype]) continue; + if (!molskip && iskip[itype]) continue; int n = 0; int *neighptr = ipage.vget(); @@ -142,7 +146,11 @@ void NPairSkipIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, for (int jj = 0; jj < jnum; jj++) { const int joriginal = jlist[jj]; const int j = joriginal & NEIGHMASK; - if (!ijskip[itype][type[j]]) neighptr[n++] = joriginal; + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; + + neighptr[n++] = joriginal; } } @@ -269,9 +277,13 @@ void NPairSkipTrimIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, const int e_nall = nlocal + atom->nghost; const ATOM_T * _noalias const x = buffers->get_x(); const int * _noalias const type = atom->type; + const tagint * _noalias const molecule = atom->molecule; + int * _noalias const ilist = list->ilist; int * _noalias const numneigh = list->numneigh; int ** _noalias const firstneigh = (int ** const)list->firstneigh; // NOLINT + const int molskip = list->molskip; + const int * _noalias const ilist_skip = list->listskip->ilist; const int * _noalias const numneigh_skip = list->listskip->numneigh; const int ** _noalias const firstneigh_skip = (const int ** const)list->listskip->firstneigh; // NOLINT @@ -306,7 +318,7 @@ void NPairSkipTrimIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, for (int ii = ifrom; ii < ito; ii++) { const int i = ilist_skip[ii]; const int itype = type[i]; - if (iskip[itype]) continue; + if (!molskip && iskip[itype]) continue; const flt_t xtmp = x[i].x; const flt_t ytmp = x[i].y; @@ -370,7 +382,9 @@ void NPairSkipTrimIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, const int j = joriginal & NEIGHMASK; int addme = 1; - if (ijskip[itype][type[j]]) addme = 0; + if (!molskip && ijskip[itype][type[j]]) addme = 0; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) addme = 0; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) addme = 0; // trim to shorter cutoff diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 86acbe97b2..aa920981e2 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -358,6 +358,8 @@ action pair_multi_lucy_rx_kokkos.cpp pair_multi_lucy_rx.cpp action pair_multi_lucy_rx_kokkos.h pair_multi_lucy_rx.h action pair_pace_extrapolation_kokkos.cpp pair_pace_extrapolation.cpp action pair_pace_extrapolation_kokkos.h pair_pace_extrapolation.h +action pair_pod_kokkos.cpp pair_pod.cpp +action pair_pod_kokkos.h pair_pod.h action pair_pace_kokkos.cpp pair_pace.cpp action pair_pace_kokkos.h pair_pace.h action pair_reaxff_kokkos.cpp pair_reaxff.cpp @@ -365,6 +367,8 @@ action pair_reaxff_kokkos.h pair_reaxff.h action pair_snap_kokkos_impl.h pair_snap.cpp action pair_snap_kokkos.cpp pair_snap.cpp action pair_snap_kokkos.h pair_snap.h +action pair_soft_kokkos.cpp +action pair_soft_kokkos.h action pair_sw_kokkos.cpp pair_sw.cpp action pair_sw_kokkos.h pair_sw.h action pair_table_kokkos.cpp diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp index 88b0445dc8..4e3debaacb 100644 --- a/src/KOKKOS/pair_buck_kokkos.cpp +++ b/src/KOKKOS/pair_buck_kokkos.cpp @@ -138,9 +138,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairBuckKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT r6inv = r2inv*r2inv*r2inv; const F_FLOAT r = sqrt(rsq); @@ -157,9 +155,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairBuckKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT r6inv = r2inv*r2inv*r2inv; const F_FLOAT r = sqrt(rsq); diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp index 7d2db17440..de4d3b9df8 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp @@ -155,10 +155,8 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJClass2CoulCutKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, + const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT rinv = sqrt(r2inv); const F_FLOAT r3inv = r2inv*rinv; @@ -178,9 +176,9 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJClass2CoulCutKokkos:: -compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, - const int& /*itype*/, const int& /*jtype*/, - const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const { +compute_fcoul(const F_FLOAT &rsq, const int &/*i*/, const int &j, + const int &/*itype*/, const int &/*jtype*/, + const F_FLOAT &factor_coul, const F_FLOAT &qtmp) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT rinv = sqrt(r2inv); F_FLOAT forcecoul; diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index b5d55a023a..04dc746f09 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -160,10 +160,8 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJClass2CoulLongKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, + const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT rinv = sqrt(r2inv); const F_FLOAT r3inv = r2inv*rinv; @@ -183,9 +181,9 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJClass2CoulLongKokkos:: -compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, - const int& /*itype*/, const int& /*jtype*/, - const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const { +compute_fcoul(const F_FLOAT &rsq, const int &/*i*/, const int &j, + const int &/*itype*/, const int &/*jtype*/, + const F_FLOAT &factor_coul, const F_FLOAT &qtmp) const { if (Specialisation::DoTable && rsq > tabinnersq) { union_int_float_t rsq_lookup; rsq_lookup.f = rsq; diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp index 9ee1b93bd8..47bd3fc108 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp @@ -139,9 +139,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJClass2Kokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT rinv = sqrt(r2inv); const F_FLOAT r3inv = r2inv*rinv; @@ -159,9 +157,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJClass2Kokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT rinv = sqrt(r2inv); const F_FLOAT r3inv = r2inv*rinv; diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp index 566d74088c..ccc56a707d 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp @@ -133,9 +133,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJCutKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT r6inv = r2inv*r2inv*r2inv; @@ -150,9 +148,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJCutKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT r6inv = r2inv*r2inv*r2inv; diff --git a/src/KOKKOS/pair_lj_spica_kokkos.cpp b/src/KOKKOS/pair_lj_spica_kokkos.cpp index a6a31b31a2..1f6cccf073 100644 --- a/src/KOKKOS/pair_lj_spica_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_kokkos.cpp @@ -138,39 +138,13 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJSPICAKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const int ljt = (STACKPARAMS?m_params[itype][jtype].lj_type:params(itype,jtype).lj_type); const F_FLOAT lj_1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1); const F_FLOAT lj_2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2); - /*if (ljt == LJ12_4) { - - const F_FLOAT r4inv=r2inv*r2inv; - return r4inv*(lj_1*r4inv*r4inv - lj_2) * r2inv; - - } else if (ljt == LJ9_6) { - - const F_FLOAT r3inv = r2inv*sqrt(r2inv); - const F_FLOAT r6inv = r3inv*r3inv; - return r6inv*(lj_1*r3inv - lj_2) * r2inv; - - } else if (ljt == LJ12_6) { - - const double r6inv = r2inv*r2inv*r2inv; - return r6inv*(lj_1*r6inv - lj_2) * r2inv; - - } else if (ljt == LJ12_5) { - - const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); - const F_FLOAT r7inv = r5inv*r2inv; - return r5inv*(lj_1*r7inv - lj_2) * r2inv; - - } - if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6 && ljt!=LJ12_5) return 0.0;*/ const F_FLOAT r4inv=r2inv*r2inv; const F_FLOAT r6inv=r2inv*r4inv; const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv); @@ -182,9 +156,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJSPICAKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const int ljt = (STACKPARAMS?m_params[itype][jtype].lj_type:params(itype,jtype).lj_type); diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp index f0a5415d60..581311a965 100644 --- a/src/KOKKOS/pair_morse_kokkos.cpp +++ b/src/KOKKOS/pair_morse_kokkos.cpp @@ -140,9 +140,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairMorseKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT rr = sqrt(rsq); const F_FLOAT r0 = STACKPARAMS ? m_params[itype][jtype].r0 : params(itype,jtype).r0; const F_FLOAT d0 = STACKPARAMS ? m_params[itype][jtype].d0 : params(itype,jtype).d0; @@ -162,9 +160,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairMorseKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT rr = sqrt(rsq); const F_FLOAT r0 = STACKPARAMS ? m_params[itype][jtype].r0 : params(itype,jtype).r0; const F_FLOAT d0 = STACKPARAMS ? m_params[itype][jtype].d0 : params(itype,jtype).d0; diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp new file mode 100644 index 0000000000..b0cab5a1df --- /dev/null +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -0,0 +1,1852 @@ +// clang-format off +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + aE-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: Ngoc Cuong Nguyen (MIT) +------------------------------------------------------------------------- */ + +#include "pair_pod_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "kokkos.h" +#include "math_const.h" +#include "memory_kokkos.h" +#include "neighbor_kokkos.h" +#include "neigh_request.h" + +#include +#include + +#include "eapod.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using MathSpecial::powint; + +enum{FS,FS_SHIFTEDSCALED}; + +/* ---------------------------------------------------------------------- */ + +template +PairPODKokkos::PairPODKokkos(LAMMPS *lmp) : PairPOD(lmp) +{ + respa_enable = 0; + + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; + + ni = 0; + nimax = 0; + nij = 0; + nijmax = 0; + atomBlockSize = 2048; + nAtomBlocks = 0; + timing = 0; + for (int i=0; i<100; i++) comptime[i] = 0; + + host_flag = (execution_space == Host); +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +template +PairPODKokkos::~PairPODKokkos() +{ + if (copymode) return; + + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template +void PairPODKokkos::init_style() +{ + if (host_flag) { + if (lmp->kokkos->nthreads > 1) + error->all(FLERR,"Pair style pod/kk can currently only run on a single " + "CPU thread"); + + PairPOD::init_style(); + return; + } + + if (atom->tag_enable == 0) error->all(FLERR, "Pair style POD requires atom IDs"); + if (force->newton_pair == 0) error->all(FLERR, "Pair style POD requires newton pair on"); + + neighflag = lmp->kokkos->neighflag; + + auto request = neighbor->add_request(this, NeighConst::REQ_FULL); + request->set_kokkos_host(std::is_same_v && + !std::is_same_v); + request->set_kokkos_device(std::is_same_v); + if (neighflag == FULL) + error->all(FLERR,"Must use half neighbor list style with pair pace/kk"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +template +double PairPODKokkos::init_one(int i, int j) +{ + double cutone = PairPOD::init_one(i,j); + + k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone; + k_cutsq.template modify(); + + return cutone; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +template +void PairPODKokkos::coeff(int narg, char **arg) +{ + if (narg < 5) utils::missing_cmd_args(FLERR, "pair_coeff", error); + + PairPOD::coeff(narg,arg); // create a PairPOD object + + copy_from_pod_class(PairPOD::fastpodptr); // copy parameters and arrays from pod class + + int n = atom->ntypes + 1; + MemKK::realloc_kokkos(d_map, "pair_pod:map", n); + + MemKK::realloc_kokkos(k_cutsq, "pair_pod:cutsq", n, n); + d_cutsq = k_cutsq.template view(); + + MemKK::realloc_kokkos(k_scale, "pair_pod:scale", n, n); + d_scale = k_scale.template view(); + + // Set up element lists + + auto h_map = Kokkos::create_mirror_view(d_map); + + for (int i = 1; i <= atom->ntypes; i++) + h_map(i) = map[i]; + + Kokkos::deep_copy(d_map,h_map); +} + +/* ---------------------------------------------------------------------- */ + +template +void PairPODKokkos::allocate() +{ + PairPOD::allocate(); +} + +template +struct FindMaxNumNeighs { + typedef DeviceType device_type; + NeighListKokkos k_list; + + FindMaxNumNeighs(NeighListKokkos* nl): k_list(*nl) {} + ~FindMaxNumNeighs() {k_list.copymode = 1;} + + KOKKOS_INLINE_FUNCTION + void operator() (const int& ii, int& max_neighs) const { + const int i = k_list.d_ilist[ii]; + const int num_neighs = k_list.d_numneigh[i]; + if (max_neighs +void PairPODKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL) no_virial_fdotr_compute = 1; + + ev_init(eflag,vflag,0); + + // reallocate per-atom arrays if necessary + if (eflag_atom) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.view(); + } + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom"); + d_vatom = k_vatom.view(); + } + + copymode = 1; + int newton_pair = force->newton_pair; + if (newton_pair == false) + error->all(FLERR,"PairPODKokkos requires 'newton on'"); + + atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK); + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + + maxneigh = 0; + if (host_flag) { + inum = list->inum; + d_numneigh = typename ArrayTypes::t_int_1d("pair_pod:numneigh",inum); + for (int i=0; inumneigh[i]; + d_ilist = typename ArrayTypes::t_int_1d("pair_pod:ilist",inum); + for (int i=0; iilist[i]; + + int maxn = 0; + for (int i=0; inumneigh[i]) maxn = list->numneigh[i]; + MemoryKokkos::realloc_kokkos(d_neighbors,"neighlist:neighbors",inum,maxn); + for (int i=0; iilist[i]; + int m = list->numneigh[gi]; + if (maxneighfirstneigh[gi][l]; + } + } + } + else { + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + inum = list->inum; + int maxneighs; + Kokkos::parallel_reduce("PairPODKokkos::find_max_neighs",inum, FindMaxNumNeighs(k_list), Kokkos::Max(maxneighs)); + maxneigh = maxneighs; + } + + auto begin = std::chrono::high_resolution_clock::now(); + auto end = std::chrono::high_resolution_clock::now(); + + // determine the number of atom blocks and divide atoms into blocks + nAtomBlocks = calculateNumberOfIntervals(inum, atomBlockSize); + if (nAtomBlocks > 100) nAtomBlocks = 100; + divideInterval(atomBlocks, inum, nAtomBlocks); + + int nmax = 0; + for (int block=0; block(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + // obtain the neighbors within rcut + NeighborList(rij, numij, typeai, idxi, ai, aj, ti, tj, rcutsq, gi1, ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[1] += std::chrono::duration_cast(end-begin).count()/1e6; + + // compute atomic energy and force for the current atom block + begin = std::chrono::high_resolution_clock::now(); + blockatom_energyforce(ei, fij, ni, nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[2] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + // tally atomic energy to global energy + tallyenergy(ei, gi1, ni); + + // tally atomic force to global force + tallyforce(fij, ai, aj, nij); + + // tally atomic stress + if (vflag) { + tallystress(fij, rij, ai, aj, nij); + } + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[3] += std::chrono::duration_cast(end-begin).count()/1e6; + + //savedatafordebugging(); + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + atomKK->modified(execution_space,F_MASK); + + copymode = 0; +} + +template +void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) +{ + nelements = podptr->nelements; // number of elements + onebody = podptr->onebody; // one-body descriptors + besseldegree = podptr->besseldegree; // degree of Bessel functions + inversedegree = podptr->inversedegree; // degree of inverse functions + nbesselpars = podptr->nbesselpars; // number of Bessel parameters + nCoeffPerElement = podptr->nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + ns = podptr->ns; // number of snapshots for radial basis functions + nl1 = podptr->nl1; // number of one-body descriptors + nl2 = podptr->nl2; // number of two-body descriptors + nl3 = podptr->nl3; // number of three-body descriptors + nl4 = podptr->nl4; // number of four-body descriptors + nl23 = podptr->nl23; // number of two-body x three-body descriptors + nl33 = podptr->nl33; // number of three-body x three-body descriptors + nl34 = podptr->nl34; // number of three-body x four-body descriptors + nl44 = podptr->nl44; // number of four-body x four-body descriptors + nl = podptr->nl; // number of local descriptors + nrbf2 = podptr->nrbf2; + nrbf3 = podptr->nrbf3; + nrbf4 = podptr->nrbf4; + nrbfmax = podptr->nrbfmax; // number of radial basis functions + nabf3 = podptr->nabf3; // number of three-body angular basis functions + nabf4 = podptr->nabf4; // number of four-body angular basis functions + K3 = podptr->K3; // number of three-body monomials + K4 = podptr->K4; // number of four-body monomials + Q4 = podptr->Q4; // number of four-body monomial coefficients + nClusters = podptr->nClusters; // number of environment clusters + nComponents = podptr->nComponents; // number of principal components + Mdesc = podptr->Mdesc; // number of base descriptors + + rin = podptr->rin; + rcut = podptr->rcut; + rmax = rcut - rin; + + MemKK::realloc_kokkos(besselparams, "pair_pod:besselparams", 3); + auto h_besselparams = Kokkos::create_mirror_view(besselparams); + h_besselparams[0] = podptr->besselparams[0]; + h_besselparams[1] = podptr->besselparams[1]; + h_besselparams[2] = podptr->besselparams[2]; + Kokkos::deep_copy(besselparams, h_besselparams); + + MemKK::realloc_kokkos(elemindex, "pair_pod:elemindex", nelements*nelements); + auto h_elemindex = Kokkos::create_mirror_view(elemindex); + for (int i=0; ielemindex[i]; + Kokkos::deep_copy(elemindex, h_elemindex); + + MemKK::realloc_kokkos(Phi, "pair_pod:Phi", ns*ns); + auto h_Phi = Kokkos::create_mirror_view(Phi); + for (int i=0; iPhi[i]; + Kokkos::deep_copy(Phi, h_Phi); + + MemKK::realloc_kokkos(coefficients, "pair_pod:coefficients", nCoeffPerElement * nelements); + auto h_coefficients = Kokkos::create_mirror_view(coefficients); + for (int i=0; icoeff[i]; + Kokkos::deep_copy(coefficients, h_coefficients); + + if (nClusters > 1) { + MemKK::realloc_kokkos(Proj, "pair_pod:Proj", Mdesc * nComponents * nelements); + auto h_Proj = Kokkos::create_mirror_view(Proj); + for (int i=0; iProj[i]; + Kokkos::deep_copy(Proj, h_Proj); + + MemKK::realloc_kokkos(Centroids, "pair_pod:Centroids", nClusters * nComponents * nelements); + auto h_Centroids = Kokkos::create_mirror_view(Centroids); + for (int i=0; iCentroids[i]; + Kokkos::deep_copy(Centroids, h_Centroids); + } + + MemKK::realloc_kokkos(pn3, "pair_pod:pn3", nabf3+1); // array stores the number of monomials for each degree + MemKK::realloc_kokkos(pq3, "pair_pod:pq3", K3*2); // array needed for the recursive computation of the angular basis functions + MemKK::realloc_kokkos(pc3, "pair_pod:pc3", K3); // array needed for the computation of the three-body descriptors + MemKK::realloc_kokkos(pa4, "pair_pod:pa4", nabf4+1); // this array is a subset of the array {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345} + MemKK::realloc_kokkos(pb4, "pair_pod:pb4", Q4*3); // array stores the indices of the monomials needed for the computation of the angular basis functions + MemKK::realloc_kokkos(pc4, "pair_pod:pc4", Q4); // array of monomial coefficients needed for the computation of the four-body descriptors + + auto h_pn3 = Kokkos::create_mirror_view(pn3); + for (int i=0; ipn3[i]; + Kokkos::deep_copy(pn3, h_pn3); + + auto h_pq3 = Kokkos::create_mirror_view(pq3); + for (int i = 0; i < K3*2; i++) h_pq3[i] = podptr->pq3[i]; + Kokkos::deep_copy(pq3, h_pq3); + + auto h_pc3 = Kokkos::create_mirror_view(pc3); + for (int i = 0; i < K3; i++) h_pc3[i] = podptr->pc3[i]; + Kokkos::deep_copy(pc3, h_pc3); + + auto h_pa4 = Kokkos::create_mirror_view(pa4); + for (int i = 0; i < nabf4+1; i++) h_pa4[i] = podptr->pa4[i]; + Kokkos::deep_copy(pa4, h_pa4); + + auto h_pb4 = Kokkos::create_mirror_view(pb4); + for (int i = 0; i < Q4*3; i++) h_pb4[i] = podptr->pb4[i]; + Kokkos::deep_copy(pb4, h_pb4); + + auto h_pc4 = Kokkos::create_mirror_view(pc4); + for (int i = 0; i < Q4; i++) h_pc4[i] = podptr->pc4[i]; + Kokkos::deep_copy(pc4, h_pc4); + + MemKK::realloc_kokkos(ind33l, "pair_pod:ind33l", nl33); + MemKK::realloc_kokkos(ind33r, "pair_pod:ind33r", nl33); + MemKK::realloc_kokkos(ind34l, "pair_pod:ind34l", nl34); + MemKK::realloc_kokkos(ind34r, "pair_pod:ind34r", nl34); + MemKK::realloc_kokkos(ind44l, "pair_pod:ind44l", nl44); + MemKK::realloc_kokkos(ind44r, "pair_pod:ind44r", nl44); + + auto h_ind33l = Kokkos::create_mirror_view(ind33l); + for (int i = 0; i < nl33; i++) h_ind33l[i] = podptr->ind33l[i]; + Kokkos::deep_copy(ind33l, h_ind33l); + + auto h_ind33r = Kokkos::create_mirror_view(ind33r); + for (int i = 0; i < nl33; i++) h_ind33r[i] = podptr->ind33r[i]; + Kokkos::deep_copy(ind33r, h_ind33r); + + auto h_ind34l = Kokkos::create_mirror_view(ind34l); + for (int i = 0; i < nl34; i++) h_ind34l[i] = podptr->ind34l[i]; + Kokkos::deep_copy(ind34l, h_ind34l); + + auto h_ind34r = Kokkos::create_mirror_view(ind34r); + for (int i = 0; i < nl34; i++) h_ind34r[i] = podptr->ind34r[i]; + Kokkos::deep_copy(ind34r, h_ind34r); + + auto h_ind44l = Kokkos::create_mirror_view(ind44l); + for (int i = 0; i < nl44; i++) h_ind44l[i] = podptr->ind44l[i]; + Kokkos::deep_copy(ind44l, h_ind44l); + + auto h_ind44r = Kokkos::create_mirror_view(ind44r); + for (int i = 0; i < nl44; i++) h_ind44r[i] = podptr->ind44r[i]; + Kokkos::deep_copy(ind44r, h_ind44r); +} + +template +void PairPODKokkos::divideInterval(int *intervals, int N, int M) +{ + int intervalSize = N / M; // Basic size of each interval + int remainder = N % M; // Remainder to distribute + intervals[0] = 1; // Start of the first interval + for (int i = 1; i <= M; i++) { + intervals[i] = intervals[i - 1] + intervalSize + (remainder > 0 ? 1 : 0); + if (remainder > 0) { + remainder--; + } + } +} + +template +int PairPODKokkos::calculateNumberOfIntervals(int N, int intervalSize) +{ + int M = N / intervalSize; + if (N % intervalSize != 0) { + M++; // Add an additional interval to cover the remainder + } + + return M; +} + +template +void PairPODKokkos::grow_atoms(int Ni) +{ + if (Ni > nimax) { + nimax = Ni; + MemKK::realloc_kokkos(numij, "pair_pod:numij", nimax+1); + MemKK::realloc_kokkos(ei, "pair_pod:ei", nimax); + MemKK::realloc_kokkos(typeai, "pair_pod:typeai", nimax); + int n = nimax * nelements * K3 * nrbfmax; + MemKK::realloc_kokkos(sumU, "pair_pod:sumU", n); + MemKK::realloc_kokkos(forcecoeff, "pair_pod:forcecoeff", n); + MemKK::realloc_kokkos(bd, "pair_pod:bd", nimax * Mdesc); + MemKK::realloc_kokkos(cb, "pair_pod:cb", nimax * Mdesc); + if (nClusters > 1)MemKK::realloc_kokkos(pd, "pair_pod:pd", nimax * (1 + nComponents + 3*nClusters)); + Kokkos::deep_copy(numij, 0); + } +} + +template +void PairPODKokkos::grow_pairs(int Nij) +{ + if (Nij > nijmax) { + nijmax = Nij; + MemKK::realloc_kokkos(rij, "pair_pod:r_ij", 3 * nijmax); + MemKK::realloc_kokkos(fij, "pair_pod:f_ij", 3 * nijmax); + MemKK::realloc_kokkos(idxi, "pair_pod:idxi", nijmax); + MemKK::realloc_kokkos(ai, "pair_pod:ai", nijmax); + MemKK::realloc_kokkos(aj, "pair_pod:aj", nijmax); + MemKK::realloc_kokkos(ti, "pair_pod:ti", nijmax); + MemKK::realloc_kokkos(tj, "pair_pod:tj", nijmax); + MemKK::realloc_kokkos(rbf, "pair_pod:rbf", nijmax * nrbfmax); + MemKK::realloc_kokkos(rbfx, "pair_pod:rbfx", nijmax * nrbfmax); + MemKK::realloc_kokkos(rbfy, "pair_pod:rbfy", nijmax * nrbfmax); + MemKK::realloc_kokkos(rbfz, "pair_pod:rbfz", nijmax * nrbfmax); + int kmax = (K3 > ns) ? K3 : ns; + MemKK::realloc_kokkos(abf, "pair_pod:abf", nijmax * kmax); + MemKK::realloc_kokkos(abfx, "pair_pod:abfx", nijmax * kmax); + MemKK::realloc_kokkos(abfy, "pair_pod:abfy", nijmax * kmax); + MemKK::realloc_kokkos(abfz, "pair_pod:abfz", nijmax * kmax); + } +} + +template +int PairPODKokkos::NeighborCount(t_pod_1i l_numij, double l_rcutsq, int gi1, int Ni) +{ + // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for + auto l_ilist = d_ilist; + auto l_x = x; + auto l_numneigh = d_numneigh; + auto l_neighbors = d_neighbors; + + // compute number of pairs for each atom i + Kokkos::parallel_for("NeighborCount", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) { + int i = team.league_rank(); + int gi = l_ilist(gi1 + i); + double xi0 = l_x(gi, 0); + double xi1 = l_x(gi, 1); + double xi2 = l_x(gi, 2); + int jnum = l_numneigh(gi); + int ncount = 0; + Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,jnum), + [&] (const int jj, int& count) { + int j = l_neighbors(gi,jj); + j &= NEIGHMASK; + double delx = xi0 - l_x(j,0); + double dely = xi1 - l_x(j,1); + double delz = xi2 - l_x(j,2); + double rsq = delx*delx + dely*dely + delz*delz; + if (rsq < l_rcutsq) count++; + },ncount); + + l_numij(i+1) = ncount; + }); + + // accumalative sum + Kokkos::parallel_scan("InclusivePrefixSum", Ni + 1, KOKKOS_LAMBDA(int i, int& update, const bool final) { + if (i > 0) { + update += l_numij(i); + if (final) { + l_numij(i) = update; + } + } + }); + + int total_neighbors = 0; + Kokkos::deep_copy(Kokkos::View(&total_neighbors), Kokkos::subview(l_numij, Ni)); + + return total_neighbors; +} + +template +void PairPODKokkos::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, + t_pod_1i l_idxi, t_pod_1i l_ai, t_pod_1i l_aj, t_pod_1i l_ti, t_pod_1i l_tj, double l_rcutsq, int gi1, int Ni) +{ + // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for + auto l_ilist = d_ilist; + auto l_x = x; + auto l_numneigh = d_numneigh; + auto l_neighbors = d_neighbors; + auto l_map = d_map; + auto l_type = type; + + Kokkos::parallel_for("NeighborList", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) { + int i = team.league_rank(); + int gi = l_ilist(gi1 + i); + double xi0 = l_x(gi, 0); + double xi1 = l_x(gi, 1); + double xi2 = l_x(gi, 2); + int itype = l_map(l_type(gi)) + 1; //map[atomtypes[gi]] + 1; + l_typeai(i) = itype; + int jnum = l_numneigh(gi); + int nij0 = l_numij(i); + Kokkos::parallel_scan(Kokkos::TeamThreadRange(team,jnum), + [&] (const int jj, int& offset, bool final) { + int gj = l_neighbors(gi,jj); + gj &= NEIGHMASK; + double delx = l_x(gj,0) - xi0; + double dely = l_x(gj,1) - xi1; + double delz = l_x(gj,2) - xi2; + double rsq = delx*delx + dely*dely + delz*delz; + if (rsq >= l_rcutsq) return; + if (final) { + int nij1 = nij0 + offset; + l_rij(nij1 * 3 + 0) = delx; + l_rij(nij1 * 3 + 1) = dely; + l_rij(nij1 * 3 + 2) = delz; + l_idxi(nij1) = i; + l_ai(nij1) = gi; + l_aj(nij1) = gj; + l_ti(nij1) = itype; + l_tj(nij1) = l_map(l_type(gj)) + 1; //map[atomtypes[gj)) + 1; + } + offset++; + }); + }); +} + +template +void PairPODKokkos::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, + t_pod_1d l_rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, + int l_inversedegree, int l_nbesselpars, int Nij) +{ + Kokkos::parallel_for("ComputeRadialBasis", Nij, KOKKOS_LAMBDA(int n) { + double xij1 = l_rij(0+3*n); + double xij2 = l_rij(1+3*n); + double xij3 = l_rij(2+3*n); + + double dij = sqrt(xij1*xij1 + xij2*xij2 + xij3*xij3); + double dr1 = xij1/dij; + double dr2 = xij2/dij; + double dr3 = xij3/dij; + + double r = dij - l_rin; + double y = r/l_rmax; + double y2 = y*y; + + double y3 = 1.0 - y2*y; + double y4 = y3*y3 + 1e-6; + double y5 = sqrt(y4); + double y6 = exp(-1.0/y5); + double y7 = y4*sqrt(y4); + + // Calculate the final cutoff function as y6/exp(-1) + double fcut = y6/exp(-1.0); + + // Calculate the derivative of the final cutoff function + double dfcut = ((3.0/(l_rmax*exp(-1.0)))*(y2)*y6*(y*y2 - 1.0))/y7; + + // Calculate fcut/r, fcut/r^2, and dfcut/r + double f1 = fcut/r; + double f2 = f1/r; + double df1 = dfcut/r; + + double alpha = l_besselparams(0); + double t1 = (1.0-exp(-alpha)); + double t2 = exp(-alpha*r/l_rmax); + double x0 = (1.0 - t2)/t1; + double dx0 = (alpha/l_rmax)*t2/t1; + + alpha = l_besselparams(1); + t1 = (1.0-exp(-alpha)); + t2 = exp(-alpha*r/l_rmax); + double x1 = (1.0 - t2)/t1; + double dx1 = (alpha/l_rmax)*t2/t1; + + alpha = l_besselparams(2); + t1 = (1.0-exp(-alpha)); + t2 = exp(-alpha*r/l_rmax); + double x2 = (1.0 - t2)/t1; + double dx2 = (alpha/l_rmax)*t2/t1; + + for (int i=0; i +void PairPODKokkos::matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2) +{ + Kokkos::parallel_for("MatrixMultiply", r1 * c2, KOKKOS_LAMBDA(int idx) { + int j = idx / r1; // Calculate column index + int i = idx % r1; // Calculate row index + double sum = 0.0; + for (int k = 0; k < c1; ++k) { + sum += a(i + r1*k) * b(k + c1*j); // Manually calculate the 1D index + } + c(i + r1*j) = sum; // Manually calculate the 1D index for c + }); +} + +template +void PairPODKokkos::angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N) +{ + Kokkos::parallel_for("AngularBasis", N, KOKKOS_LAMBDA(int j) { + double x = l_rij(j*3 + 0); + double y = l_rij(j*3 + 1); + double z = l_rij(j*3 + 2); + + double xx = x*x; + double yy = y*y; + double zz = z*z; + double xy = x*y; + double xz = x*z; + double yz = y*z; + + double dij = sqrt(xx + yy + zz); + const double u = x / dij; + const double v = y / dij; + const double w = z / dij; + + double dij3 = dij * dij * dij; + const double dudx = (yy + zz) / dij3; + const double dudy = -xy / dij3; + const double dudz = -xz / dij3; + + const double dvdx = -xy / dij3; + const double dvdy = (xx + zz) / dij3; + const double dvdz = -yz / dij3; + + const double dwdx = -xz / dij3; + const double dwdy = -yz / dij3; + const double dwdz = (xx + yy) / dij3; + + int idxa = j; + l_abf(idxa) = 1.0; + l_abfx(idxa) = 0.0; + l_abfy(idxa) = 0.0; + l_abfz(idxa) = 0.0; + + // Loop over all angular basis functions + for (int n=1; n +void PairPODKokkos::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, + t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij) +{ + int totalIterations = l_nrbf3 * l_K3 * Ni; + if (l_nelements==1) { + Kokkos::parallel_for("RadialAngularSum", totalIterations, KOKKOS_LAMBDA(int idx) { + int k = idx % l_K3; + int temp = idx / l_K3; + int m = temp % l_nrbf3; + int i = temp / l_nrbf3; + int kmi = k + l_K3*m + l_K3*l_nrbf3*i; + + int start = l_numij(i); + int nj = l_numij(i+1)-start; + double sum=0.0; + for (int j=0; j +void PairPODKokkos::twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, + int l_nrbf2, const int Ni, const int Nij) +{ + int totalIterations = l_nrbf2 * Nij; + Kokkos::parallel_for("twobodydesc", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx / l_nrbf2; // pair index + int m = idx % l_nrbf2; // rbd index + int i2 = n + Nij * m; // Index of the radial basis function for atom n and RBF m + Kokkos::atomic_add(&d2(l_idxi(n) + Ni * (m + l_nrbf2 * (l_tj(n) - 1))), l_rbf(i2)); // Add the radial basis function to the corresponding descriptor + }); +} + +template +void PairPODKokkos::twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, + t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij) +{ + int totalIterations = l_nrbf2 * Nij; + Kokkos::parallel_for("twobody_forces", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx / l_nrbf2; // pair index + int m = idx % l_nrbf2; // rbd index + int i2 = n + Nij * m; // Index of the radial basis function for atom n and RBF m + int i1 = 3*n; + double c = cb2(l_idxi(n) + Ni*m + Ni*l_nrbf2*(l_tj(n) - 1)); + Kokkos::atomic_add(&fij(0 + i1), c*l_rbfx(i2)); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + i1), c*l_rbfy(i2)); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + i1), c*l_rbfz(i2)); // Add the derivative with respect to z to the corresponding descriptor derivative + }); +} + +template +void PairPODKokkos::threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni) +{ + int totalIterations = l_nrbf3 * Ni; + Kokkos::parallel_for("ThreeBodyDesc", totalIterations, KOKKOS_LAMBDA(int idx) { + int m = idx % l_nrbf3; + int i = idx / l_nrbf3; + int nmi = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3*i; + for (int p = 0; p < l_nabf3; p++) { + int n1 = l_pn3(p); + int n2 = l_pn3(p + 1); + int nn = n2 - n1; + int ipm = i + Ni * (p + l_nabf3 * m); + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i2 = i1; i2 < l_nelements; i2++) { + double tmp=0; + for (int q = 0; q < nn; q++) { + tmp += l_pc3(n1 + q) * l_sumU(i1 + l_nelements * (n1 + q) + nmi) * l_sumU(i2 + l_nelements * (n1 + q) + nmi); + } + d3(ipm + totalIterations * l_nabf3 * k) = tmp; + k += 1; + } + } + } + }); +} + +template +void PairPODKokkos::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij) +{ + int totalIterations = l_nrbf3 * Nij; + if (l_nelements==1) { + Kokkos::parallel_for("threebody_forces1", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf3; // Calculate j using integer division + int m = idx % l_nrbf3; // Calculate m using modulo operation + int idxR = j + Nij * m; // Pre-compute the index for rbf + double rbfBase = l_rbf(idxR); + double rbfxBase = l_rbfx(idxR); + double rbfyBase = l_rbfy(idxR); + double rbfzBase = l_rbfz(idxR); + double fx = 0; + double fy = 0; + double fz = 0; + for (int p = 0; p < l_nabf3; p++) { + double c3 = 2.0 * cb3(l_idxi(j) + Ni*p + Ni*l_nabf3*m); + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; + int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + double f = c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); + int idxA = j + Nij*idxNQ; // Pre-compute the index for abf + double abfA = l_abf(idxA); + + // Use the pre-computed indices to update dd3 + fx += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); + fy += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); + fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + } + } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + }); + } + else { + int N3 = Ni * l_nabf3 * l_nrbf3; + Kokkos::parallel_for("threebody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf3; // Derive the original j value + int m = idx % l_nrbf3; // Derive the original m value + int i2 = l_tj(j) - 1; + int idxK = l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*l_idxi(j); + int idxR = j + Nij * m; // Pre-compute the index for rbf + double rbfBase = l_rbf(idxR); + double rbfxBase = l_rbfx(idxR); + double rbfyBase = l_rbfy(idxR); + double rbfzBase = l_rbfz(idxR); + double fx = 0; + double fy = 0; + double fz = 0; + for (int p = 0; p < l_nabf3; p++) { + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; + int jmp = l_idxi(j) + Ni*(p + l_nabf3*m); + for (int i1 = 0; i1 < l_nelements; i1++) { + double c3 = (i1 == i2) ? 2.0 : 1.0; + c3 = c3 * cb3(jmp + N3*l_elemindex(i2 + l_nelements * i1)); + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + int idxA = j + Nij*idxNQ; // Pre-compute the index for abf + double abfA = l_abf(idxA); + double f = c3 * l_pc3(idxNQ) * l_sumU(i1 + l_nelements * idxNQ + idxK); + fx += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); + fy += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); + fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + } + } + } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + }); + } +} + +template +void PairPODKokkos::threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, + t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni) +{ + int totalIterations = l_nrbf3 * Ni; + if (l_nelements==1) { + Kokkos::parallel_for("threebody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx / l_nrbf3; // Calculate j using integer division + int m = idx % l_nrbf3; // Calculate m using modulo operation + for (int p = 0; p < l_nabf3; p++) { + double c3 = 2.0 * cb3(i + Ni*p + Ni*l_nabf3*m); + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; + int idxU = l_K3 * m + l_K3*l_nrbf3*i; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + fb3(idxNQ + idxU) += c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); + } + } + }); + } + else { + int N3 = Ni * l_nabf3 * l_nrbf3; + Kokkos::parallel_for("threebody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx / l_nrbf3; // Derive the original j value + int m = idx % l_nrbf3; // Derive the original m value + for (int p = 0; p < l_nabf3; p++) { + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; + int jmp = i + Ni*(p + l_nabf3*m); + for (int q = 0; q < nn; q++) { + int k = n1 + q; // Combine n1 and q into a single index + int idxU = l_nelements * k + l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*i; + for (int i1 = 0; i1 < l_nelements; i1++) { + double tm = l_pc3[k] * l_sumU[i1 + idxU]; + for (int i2 = i1; i2 < l_nelements; i2++) { + int em = l_elemindex[i2 + l_nelements * i1]; + double t1 = tm * cb3[jmp + N3*em]; // Ni * nabf3 * nrbf3 * nelements*(nelements+1)/2 + fb3[i2 + idxU] += t1; // K3*nrbf3*Ni + fb3[i1 + idxU] += l_pc3[k] * cb3[jmp + N3*em] * l_sumU[i2 + idxU]; + } + } + } + } + }); + } +} + +template +void PairPODKokkos::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, + t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni) +{ + int totalIterations = l_nrbf4 * Ni; + Kokkos::parallel_for("fourbodydesc", totalIterations, KOKKOS_LAMBDA(int idx) { + int m = idx % l_nrbf4; + int i = idx / l_nrbf4; + int idxU = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i2 = i1; i2 < l_nelements; i2++) { + for (int i3 = i2; i3 < l_nelements; i3++) { + double tmp = 0.0; + for (int q = 0; q < nn; q++) { + int c = l_pc4(n1 + q); + int j1 = l_pb4(n1 + q); + int j2 = l_pb4(n1 + q + l_Q4); + int j3 = l_pb4(n1 + q + 2 * l_Q4); + tmp += c * l_sumU(idxU + i1 + l_nelements * j1) * l_sumU(idxU + i2 + l_nelements * j2) * l_sumU(idxU + i3 + l_nelements * j3); + } + int kk = p + l_nabf4 * m + l_nabf4 * l_nrbf4 * k; + d4(i + Ni * kk) = tmp; + k += 1; + } + } + } + } + }); +} + +template +void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, + int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij) +{ + int totalIterations = l_nrbf4 * Nij; + if (l_nelements==1) { + Kokkos::parallel_for("fourbody_forces1", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf4; // Derive the original j value + int m = idx % l_nrbf4; // Derive the original m value + int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); + int baseIdxJ = j + Nij * m; // Pre-compute the index for rbf + double rbfBase = l_rbf(baseIdxJ); + double rbfxBase = l_rbfx(baseIdxJ); + double rbfyBase = l_rbfy(baseIdxJ); + double rbfzBase = l_rbfz(baseIdxJ); + double fx = 0; + double fy = 0; + double fz = 0; + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + double c4 = cb4(l_idxi(j) + Ni*p + Ni*l_nabf4*m); + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + double c = c4 * l_pc4[idxNQ]; + int j1 = l_pb4(idxNQ); + int j2 = l_pb4(idxNQ + l_Q4); + int j3 = l_pb4(idxNQ + 2 * l_Q4); + double c1 = l_sumU(idxU + j1); + double c2 = l_sumU(idxU + j2); + double c3 = l_sumU(idxU + j3); + double t12 = c * c1 * c2; + double t13 = c * c1 * c3; + double t23 = c * c2 * c3; + + // Pre-calculate commonly used indices + int baseIdxJ3 = j + Nij * j3; // Common index for j3 terms + int baseIdxJ2 = j + Nij * j2; // Common index for j2 terms + int baseIdxJ1 = j + Nij * j1; // Common index for j1 terms + + // Temporary variables to store repeated calculations + double abfBaseJ1 = l_abf(baseIdxJ1); + double abfBaseJ2 = l_abf(baseIdxJ2); + double abfBaseJ3 = l_abf(baseIdxJ3); + // Update dd4 using pre-computed indices + fx += t12 * (l_abfx(baseIdxJ3) * rbfBase + rbfxBase * abfBaseJ3) + + t13 * (l_abfx(baseIdxJ2) * rbfBase + rbfxBase * abfBaseJ2) + + t23 * (l_abfx(baseIdxJ1) * rbfBase + rbfxBase * abfBaseJ1); + fy += t12 * (l_abfy(baseIdxJ3) * rbfBase + rbfyBase * abfBaseJ3) + + t13 * (l_abfy(baseIdxJ2) * rbfBase + rbfyBase * abfBaseJ2) + + t23 * (l_abfy(baseIdxJ1) * rbfBase + rbfyBase * abfBaseJ1); + fz += t12 * (l_abfz(baseIdxJ3) * rbfBase + rbfzBase * abfBaseJ3) + + t13 * (l_abfz(baseIdxJ2) * rbfBase + rbfzBase * abfBaseJ2) + + t23 * (l_abfz(baseIdxJ1) * rbfBase + rbfzBase * abfBaseJ1); + } + } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + }); + } + else { + int N3 = Ni * l_nabf4 * l_nrbf4; + Kokkos::parallel_for("fourbody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf4; // Derive the original j value + int m = idx % l_nrbf4; // Derive the original m value + int idxM = j + Nij * m; + double rbfM = l_rbf(idxM); + double rbfxM = l_rbfx(idxM); + double rbfyM = l_rbfy(idxM); + double rbfzM = l_rbfz(idxM); + int typej = l_tj(j) - 1; + double fx = 0; + double fy = 0; + double fz = 0; + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + int jpm = l_idxi(j) + Ni*p + Ni*l_nabf4*m; + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i2 = i1; i2 < l_nelements; i2++) { + for (int i3 = i2; i3 < l_nelements; i3++) { + for (int q = 0; q < nn; q++) { + double c = l_pc4(n1 + q) * cb4(jpm + N3*k); + int j1 = l_pb4(n1 + q); + int j2 = l_pb4(n1 + q + l_Q4); + int j3 = l_pb4(n1 + q + 2 * l_Q4); + + int idx1 = i1 + l_nelements * j1 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); + int idx2 = i2 + l_nelements * j2 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); + int idx3 = i3 + l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); + double c1 = l_sumU(idx1); + double c2 = l_sumU(idx2 ); + double c3 = l_sumU(idx3); + double t12 = c*(c1 * c2); + double t13 = c*(c1 * c3); + double t23 = c*(c2 * c3); + + int idxJ3 = j + Nij * j3; + int idxJ2 = j + Nij * j2; + int idxJ1 = j + Nij * j1; + double abfJ1 = l_abf(idxJ1); + double abfJ2 = l_abf(idxJ2); + double abfJ3 = l_abf(idxJ3); + double abfxJ1 = l_abfx(idxJ1); + double abfxJ2 = l_abfx(idxJ2); + double abfxJ3 = l_abfx(idxJ3); + double abfyJ1 = l_abfy(idxJ1); + double abfyJ2 = l_abfy(idxJ2); + double abfyJ3 = l_abfy(idxJ3); + double abfzJ1 = l_abfz(idxJ1); + double abfzJ2 = l_abfz(idxJ2); + double abfzJ3 = l_abfz(idxJ3); + + // Compute contributions for each condition + if (typej == i3) { + fx += t12 * (abfxJ3 * rbfM + rbfxM * abfJ3); + fy += t12 * (abfyJ3 * rbfM + rbfyM * abfJ3); + fz += t12 * (abfzJ3 * rbfM + rbfzM * abfJ3); + } + if (typej == i2) { + fx += t13 * (abfxJ2 * rbfM + rbfxM * abfJ2); + fy += t13 * (abfyJ2 * rbfM + rbfyM * abfJ2); + fz += t13 * (abfzJ2 * rbfM + rbfzM * abfJ2); + } + if (typej == i1) { + fx += t23 * (abfxJ1 * rbfM + rbfxM * abfJ1); + fy += t23 * (abfyJ1 * rbfM + rbfyM * abfJ1); + fz += t23 * (abfzJ1 * rbfM + rbfzM * abfJ1); + } + } + k += 1; + } + } + } + } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + }); + } +} + +template +void PairPODKokkos::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, + t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, + int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni) +{ + int totalIterations = l_nrbf4 * Ni; + if (l_nelements==1) { + Kokkos::parallel_for("fourbody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx / l_nrbf4; // Derive the original j value + int m = idx % l_nrbf4; // Derive the original m value + int idxU = l_K3 * m + l_K3*l_nrbf3*i; + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + double c4 = cb4(i + Ni*p + Ni*l_nabf4*m); + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + double c = c4 * l_pc4[idxNQ]; + int j1 = idxU + l_pb4(idxNQ); + int j2 = idxU + l_pb4(idxNQ + l_Q4); + int j3 = idxU + l_pb4(idxNQ + 2 * l_Q4); + double c1 = l_sumU(j1); + double c2 = l_sumU(j2); + double c3 = l_sumU(j3); + fb4[j3] += c * c1 * c2; + fb4[j2] += c * c1 * c3; + fb4[j1] += c * c2 * c3; + } + } + }); + } + else { + int N3 = Ni * l_nabf4 * l_nrbf4; + Kokkos::parallel_for("fourbody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx / l_nrbf4; // Derive the original j value + int m = idx % l_nrbf4; // Derive the original m value + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + int jpm = i + Ni*p + Ni*l_nabf4*m; + for (int q = 0; q < nn; q++) { + double c = l_pc4(n1 + q); + int j1 = l_pb4(n1 + q); + int j2 = l_pb4(n1 + q + l_Q4); + int j3 = l_pb4(n1 + q + 2 * l_Q4); + int idx1 = l_nelements * j1 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + int idx2 = l_nelements * j2 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + int idx3 = l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + double c1 = l_sumU[idx1 + i1]; + for (int i2 = i1; i2 < l_nelements; i2++) { + double c2 = l_sumU[idx2 + i2]; + for (int i3 = i2; i3 < l_nelements; i3++) { + double c3 = l_sumU[idx3 + i3]; + double c4 = c * cb4[jpm + N3*k]; + fb4[idx3 + i3] += c4*(c1 * c2); + fb4[idx2 + i2] += c4*(c1 * c3); + fb4[idx1 + i1] += c4*(c2 * c3); + k += 1; + } + } + } + } + } + }); + } +} + +template +void PairPODKokkos::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_K3, int Nij) +{ + int totalIterations = l_nrbf3 * Nij; + Kokkos::parallel_for("allbody_forces", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf3; // Calculate j using integer division + int m = idx % l_nrbf3; // Calculate m using modulo operation + int i2 = l_tj(j) - 1; + int idxR = j + Nij * m; // Pre-compute the index for rbf + double rbfBase = l_rbf(idxR); + double rbfxBase = l_rbfx(idxR); + double rbfyBase = l_rbfy(idxR); + double rbfzBase = l_rbfz(idxR); + double fx = 0; + double fy = 0; + double fz = 0; + for (int k = 0; k < l_K3; k++) { + int idxU = l_nelements * k + l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*l_idxi[j]; + double fc = l_forcecoeff[i2 + idxU]; + int idxA = j + Nij*k; // Pre-compute the index for abf + double abfA = l_abf[idxA]; + double abfxA = l_abfx[idxA]; + double abfyA = l_abfy[idxA]; + double abfzA = l_abfz[idxA]; + fx += fc * (abfxA * rbfBase + rbfxBase * abfA); // K3*nrbf3*Nij + fy += fc * (abfyA * rbfBase + rbfyBase * abfA); + fz += fc * (abfzA * rbfBase + rbfzBase * abfA); + } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + }); +} + +template +void PairPODKokkos::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni) +{ + int totalIterations = n12 * Ni; + Kokkos::parallel_for("crossdesc", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx % Ni; + int i = idx / Ni; + + d12(n + Ni * i) = d1(n + Ni * ind1(i)) * d2(n + Ni * ind2(i)); + }); +} + +template +void PairPODKokkos::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, + t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni) +{ + int totalIterations = n12 * Ni; + Kokkos::parallel_for("crossdesc_reduction", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx % Ni; // Ni + int m = idx / Ni; // n12 + int k1 = ind1(m); // dd1 + int k2 = ind2(m); // dd2 + int m1 = n + Ni * k1; // d1 + int m2 = n + Ni * k2; // d2 + double c = c12(n + Ni * m); + Kokkos::atomic_add(&cb1(m1), c * d2(m2)); + Kokkos::atomic_add(&cb2(m2), c * d1(m1)); + }); +} + +template +void PairPODKokkos::set_array_to_zero(t_pod_1d a, int N) +{ + Kokkos::parallel_for("initialize_array", N, KOKKOS_LAMBDA(int i) { + a(i) = 0.0; + }); +} + +template +void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, int Ni, int Nij) +{ + auto begin = std::chrono::high_resolution_clock::now(); + auto end = std::chrono::high_resolution_clock::now(); + + auto d2 = Kokkos::subview(bd, std::make_pair(0, Ni * nl2)); + auto d3 = Kokkos::subview(bd, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); + auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); + auto d33 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl33))); + auto d34 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33), Ni * (nl2 + nl3 + nl4 + nl33 + nl34))); + auto d44 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl33 + nl34 + nl44))); + + begin = std::chrono::high_resolution_clock::now(); + radialbasis(abf, abfx, abfy, abfz, rij, besselparams, rin, rmax, + besseldegree, inversedegree, nbesselpars, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[10] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + matrixMultiply(abf, Phi, rbf, Nij, ns, nrbfmax); + matrixMultiply(abfx, Phi, rbfx, Nij, ns, nrbfmax); + matrixMultiply(abfy, Phi, rbfy, Nij, ns, nrbfmax); + matrixMultiply(abfz, Phi, rbfz, Nij, ns, nrbfmax); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[11] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(d2, Ni*nl2); + twobodydesc(d2, rbf, idxi, tj, nrbf2, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[12] += std::chrono::duration_cast(end-begin).count()/1e6; + + if ((nl3 > 0) && (Nij>1)) { + begin = std::chrono::high_resolution_clock::now(); + angularbasis(abf, abfx, abfy, abfz, rij, pq3, K3, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[13] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(sumU, nelements * nrbf3 * K3 * Ni); + radialangularsum(sumU, rbf, abf, tj, numij, nelements, nrbf3, K3, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[14] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + //set_array_to_zero(d3, Ni*nl3); + threebodydesc(d3, sumU, pc3, pn3, nelements, nrbf3, nabf3, K3, Ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[15] += std::chrono::duration_cast(end-begin).count()/1e6; + } + + if ((nl4 > 0) && (Nij>2)) { + begin = std::chrono::high_resolution_clock::now(); + //set_array_to_zero(d4, Ni*nl4); + fourbodydesc(d4, sumU, pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[16] += std::chrono::duration_cast(end-begin).count()/1e6; + } + + if ((nl33>0) && (Nij>3)) { + begin = std::chrono::high_resolution_clock::now(); + crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[17] += std::chrono::duration_cast(end-begin).count()/1e6; + } + + if ((nl34>0) && (Nij>4)) { + begin = std::chrono::high_resolution_clock::now(); + crossdesc(d34, d3, d4, ind34l, ind34r, nl34, Ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[18] += std::chrono::duration_cast(end-begin).count()/1e6; + } + + if ((nl44>0) && (Nij>5)) { + begin = std::chrono::high_resolution_clock::now(); + crossdesc(d44, d4, d4, ind44l, ind44r, nl44, Ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[19] += std::chrono::duration_cast(end-begin).count()/1e6; + } +} + +template +void PairPODKokkos::blockatom_base_coefficients(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni) +{ + auto cefs = coefficients; + auto tyai = typeai; + int nDes = Mdesc; + int nCoeff = nCoeffPerElement; + + Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { + int nc = nCoeff*(tyai[n]-1); + ei[n] = cefs[0 + nc]; + for (int m=0; m +void PairPODKokkos::blockatom_environment_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni) +{ + auto P = Kokkos::subview(pd, std::make_pair(0, Ni * nClusters)); + auto cp = Kokkos::subview(pd, std::make_pair(Ni * nClusters, 2 * Ni * nClusters)); + auto D = Kokkos::subview(pd, std::make_pair(2 * Ni * nClusters, 3 * Ni * nClusters)); + auto pca = Kokkos::subview(pd, std::make_pair(3 * Ni * nClusters, 3 * Ni * nClusters + Ni * nComponents)); + auto sumD = Kokkos::subview(pd, std::make_pair(3 * Ni * nClusters + Ni * nComponents, 3 * Ni * nClusters + Ni * nComponents + Ni)); + + auto proj = Proj; + auto cent = Centroids; + auto cefs = coefficients; + auto tyai = typeai; + + int nCom = nComponents; + int nCls = nClusters; + int nDes = Mdesc; + int nCoeff = nCoeffPerElement; + + int totalIterations = Ni*nCom; + Kokkos::parallel_for("pca", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx % Ni; + int k = idx / Ni; + double sum = 0.0; + int typei = tyai[i]-1; + for (int m = 0; m < nDes; m++) { + sum += proj[k + nCom*m + nCom*nDes*typei] * B[i + Ni*m]; + } + pca[i + Ni*k] = sum; + }); + + totalIterations = Ni*nCls; + Kokkos::parallel_for("inverse_square_distances", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx % Ni; + int j = idx / Ni; + int typei = tyai[i]-1; + double sum = 1e-20; + for (int k = 0; k < nCom; k++) { + double c = cent[k + j * nCom + nCls*nCom*typei]; + double p = pca[i + Ni*k]; + sum += (p - c) * (p - c); + } + D[i + Ni*j] = 1.0 / sum; + }); + + Kokkos::parallel_for("Probabilities", Ni, KOKKOS_LAMBDA(int i) { + double sum = 0; + for (int j = 0; j < nCls; j++) sum += D[i + Ni*j]; + sumD[i] = sum; + for (int j = 0; j < nCls; j++) P[i + Ni*j] = D[i + Ni*j]/sum; + }); + + Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { + int nc = nCoeff*(tyai[n]-1); + ei[n] = cefs[0 + nc]; + for (int k = 0; k +void PairPODKokkos::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij) +{ + auto begin = std::chrono::high_resolution_clock::now(); + auto end = std::chrono::high_resolution_clock::now(); + + // calculate base descriptors and their derivatives with respect to atom coordinates + begin = std::chrono::high_resolution_clock::now(); + blockatom_base_descriptors(bd, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[4] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + if (nClusters > 1) { + blockatom_environment_descriptors(l_ei, cb, bd, Ni); + } + else { + blockatom_base_coefficients(l_ei, cb, bd, Ni); + } + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[5] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + auto d3 = Kokkos::subview(bd, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); + auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); + auto cb2 = Kokkos::subview(cb, std::make_pair(0, Ni * nl2)); + auto cb3 = Kokkos::subview(cb, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); + auto cb4 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); + auto cb33 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl33))); + auto cb34 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33), Ni * (nl2 + nl3 + nl4 + nl33 + nl34))); + auto cb44 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl33 + nl34 + nl44))); + + if ((nl33>0) && (Nij>3)) { + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + } + if ((nl34>0) && (Nij>4)) { + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + } + if ((nl44>0) && (Nij>5)) { + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + } + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[6] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(l_fij, 3*Nij); + if ((nl2 > 0) && (Nij>0)) twobody_forces(l_fij, cb2, rbfx, rbfy, rbfz, idxi, tj, nrbf2, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[7] += std::chrono::duration_cast(end-begin).count()/1e6; + + set_array_to_zero(forcecoeff, nelements * nrbf3 * K3 * Ni); + if ((nl3 > 0) && (Nij>1)) threebody_forcecoeff(forcecoeff, cb3, sumU, + pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni); + if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU, + pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); + if ((nl3 > 0) && (Nij>1)) allbody_forces(l_fij, forcecoeff, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, + idxi, tj, nelements, nrbf3, K3, Nij); +} + +template +void PairPODKokkos::tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) +{ + auto l_f = f; + Kokkos::parallel_for("TallyForce", Nij, KOKKOS_LAMBDA(int n) { + int im = l_ai(n); + int jm = l_aj(n); + int n3 = 3*n; + double fx = l_fij(n3 + 0); + double fy = l_fij(n3 + 1); + double fz = l_fij(n3 + 2); + Kokkos::atomic_add(&l_f(im, 0), fx); + Kokkos::atomic_add(&l_f(im, 1), fy); + Kokkos::atomic_add(&l_f(im, 2), fz); + Kokkos::atomic_sub(&l_f(jm, 0), fx); + Kokkos::atomic_sub(&l_f(jm, 1), fy); + Kokkos::atomic_sub(&l_f(jm, 2), fz); + }); +} + +template +void PairPODKokkos::tallyenergy(t_pod_1d l_ei, int istart, int Ni) +{ + auto l_eatom = d_eatom; + + // For global energy tally + if (eflag_global) { + double local_eng_vdwl = 0.0; + Kokkos::parallel_reduce("GlobalEnergyTally", Ni, KOKKOS_LAMBDA(int k, E_FLOAT& update) { + update += l_ei(k); + }, local_eng_vdwl); + + // Update global energy on the host after the parallel region + eng_vdwl += local_eng_vdwl; + } + + // For per-atom energy tally + if (eflag_atom) { + Kokkos::parallel_for("PerAtomEnergyTally", Ni, KOKKOS_LAMBDA(int k) { + l_eatom(istart + k) += l_ei(k); + }); + } +} + +template +void PairPODKokkos::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) +{ + auto l_vatom = d_vatom; + + if (vflag_global) { + for (int j=0; j<3; j++) { + F_FLOAT sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + int k3 = 3*k; + update += l_rij(j + k3) * l_fij(j + k3); + }, sum); + virial[j] -= sum; + } + + F_FLOAT sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + int k3 = 3*k; + update += l_rij(k3) * l_fij(1 + k3); + }, sum); + virial[3] -= sum; + + sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + int k3 = 3*k; + update += l_rij(k3) * l_fij(2 + k3); + }, sum); + virial[4] -= sum; + + sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + int k3 = 3*k; + update += l_rij(1+k3) * l_fij(2+k3); + }, sum); + virial[5] -= sum; + } + + if (vflag_atom) { + Kokkos::parallel_for("PerAtomStressTally", Nij, KOKKOS_LAMBDA(int k) { + int i = l_ai(k); + int j = l_aj(k); + int k3 = 3*k; + double v_local[6]; + v_local[0] = -l_rij(k3) * l_fij(k3 + 0); + v_local[1] = -l_rij(k3 + 1) * l_fij(k3 + 1); + v_local[2] = -l_rij(k3 + 2) * l_fij(k3 + 2); + v_local[3] = -l_rij(k3 + 0) * l_fij(k3 + 1); + v_local[4] = -l_rij(k3 + 0) * l_fij(k3 + 2); + v_local[5] = -l_rij(k3 + 1) * l_fij(k3 + 2); + + for (int d = 0; d < 6; ++d) { + Kokkos::atomic_add(&l_vatom(i, d), 0.5 * v_local[d]); + } + + for (int d = 0; d < 6; ++d) { + Kokkos::atomic_add(&l_vatom(j, d), 0.5 * v_local[d]); + } + + }); + } +} + +template +void PairPODKokkos::savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols) +{ + auto A = Kokkos::create_mirror_view(d_A); + Kokkos::deep_copy(A, d_A); + + FILE *fp = fopen(filename.c_str(), "wb"); + double sz[2]; + sz[0] = (double) nrows; + sz[1] = (double) ncols; + fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp); + fwrite( reinterpret_cast( A.data() ), sizeof(double) * (nrows*ncols), 1, fp); + fclose(fp); +} + +template +void PairPODKokkos::saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols) +{ + auto A = Kokkos::create_mirror_view(d_A); + Kokkos::deep_copy(A, d_A); + + FILE *fp = fopen(filename.c_str(), "wb"); + int sz[2]; + sz[0] = nrows; + sz[1] = ncols; + fwrite( reinterpret_cast( sz ), sizeof(int) * (2), 1, fp); + fwrite( reinterpret_cast( A.data() ), sizeof(int) * (nrows*ncols), 1, fp); + fclose(fp); +} + +template +void PairPODKokkos::savedatafordebugging() +{ + saveintmatrix2binfile("podkktypeai.bin", typeai, ni, 1); + saveintmatrix2binfile("podkknumij.bin", numij, ni+1, 1); + saveintmatrix2binfile("podkkai.bin", ai, nij, 1); + saveintmatrix2binfile("podkkaj.bin", aj, nij, 1); + saveintmatrix2binfile("podkkti.bin", ti, nij, 1); + saveintmatrix2binfile("podkktj.bin", tj, nij, 1); + saveintmatrix2binfile("podkkidxi.bin", idxi, nij, 1); + savematrix2binfile("podkkrbf.bin", rbf, nrbfmax, nij); + savematrix2binfile("podkkrbfx.bin", rbfx, nrbfmax, nij); + savematrix2binfile("podkkrbfy.bin", rbfy, nrbfmax, nij); + savematrix2binfile("podkkrbfz.bin", rbfz, nrbfmax, nij); + int kmax = (K3 > ns) ? K3 : ns; + savematrix2binfile("podkkabf.bin", abf, kmax, nij); + savematrix2binfile("podkkabfx.bin", abfx, kmax, nij); + savematrix2binfile("podkkabfy.bin", abfy, kmax, nij); + savematrix2binfile("podkkabfz.bin", abfz, kmax, nij); + savematrix2binfile("podkkbd.bin", bd, ni, Mdesc); + savematrix2binfile("podkksumU.bin", sumU, nelements * K3 * nrbfmax, ni); + savematrix2binfile("podkkrij.bin", rij, 3, nij); + savematrix2binfile("podkkfij.bin", fij, 3, nij); + savematrix2binfile("podkkei.bin", ei, ni, 1); + + error->all(FLERR, "Save data and stop the run for debugging"); +} + +/* ---------------------------------------------------------------------- + memory usage of arrays +------------------------------------------------------------------------- */ + +template +double PairPODKokkos::memory_usage() +{ + double bytes = 0; + + return bytes; +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class PairPODKokkos; +#ifdef LMP_KOKKOS_GPU +template class PairPODKokkos; +#endif +} diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h new file mode 100644 index 0000000000..4763261029 --- /dev/null +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -0,0 +1,226 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(pod/kk,PairPODKokkos); +PairStyle(pod/kk/device,PairPODKokkos); +PairStyle(pod/kk/host,PairPODKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_PAIR_POD_KOKKOS_H +#define LMP_PAIR_POD_KOKKOS_H + +#include "pair_pod.h" +#include "kokkos_type.h" +#include "pair_kokkos.h" + +namespace LAMMPS_NS { + +template +class PairPODKokkos : public PairPOD { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + + PairPODKokkos(class LAMMPS *); + ~PairPODKokkos() override; + + void compute(int, int) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + + int inum, maxneigh; + int host_flag; + + int eflag, vflag; + int neighflag; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d d_ilist; + typename AT::t_int_1d d_numneigh; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; + + typename AT::t_x_array_randomread x; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread type; + + typedef Kokkos::DualView tdual_fparams; + tdual_fparams k_cutsq, k_scale; + typedef Kokkos::View t_fparams; + t_fparams d_cutsq, d_scale; + typename AT::t_int_1d d_map; + + friend void pair_virial_fdotr_compute(PairPODKokkos*); + + void grow(int, int); + void copy_from_pod_class(EAPOD *podptr); + void divideInterval(int *intervals, int N, int M); + int calculateNumberOfIntervals(int N, int intervalSize); + void grow_atoms(int Ni); + void grow_pairs(int Nij); + + void allocate() override; + double memory_usage() override; + + typedef Kokkos::View t_pod_1i; + typedef Kokkos::View t_pod_1d; +// typedef Kokkos::View t_pod_2i; +// typedef Kokkos::View t_pod_2d; +// typedef Kokkos::View t_pod_3d3; + + int atomBlockSize; // size of each atom block + int nAtomBlocks; // number of atoms blocks + int atomBlocks[101]; // atom blocks + double comptime[100]; + int timing; + + int ni; // number of atoms i in the current atom block + int nij; // number of pairs (i,j) in the current atom block + int nimax; // maximum number of atoms i + int nijmax; // maximum number of pairs (i,j) + + int nelements; // number of elements + int onebody; // one-body descriptors + int besseldegree; // degree of Bessel functions + int inversedegree; // degree of inverse functions + int nbesselpars; // number of Bessel parameters + int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + int ns; // number of snapshots for radial basis functions + int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, nl; // number of local descriptors + int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions + int nabf3, nabf4; // number of angular basis functions + int K3, K4, Q4; // number of monomials + + // environmental variables + int nClusters; // number of environment clusters + int nComponents; // number of principal components + int Mdesc; // number of base descriptors + + double rin; // inner cut-off radius + double rcut; // outer cut-off radius + double rmax; // rcut - rin + double rcutsq; + + t_pod_1d rij; // (xj - xi) for all pairs (I, J) + t_pod_1d fij; // force for all pairs (I, J) + t_pod_1d ei; // energy for each atom I + t_pod_1i typeai; // types of atoms I only + t_pod_1i numij; // number of pairs (I, J) for each atom I + t_pod_1i idxi; // storing linear indices of atom I for all pairs (I, J) + t_pod_1i ai; // IDs of atoms I for all pairs (I, J) + t_pod_1i aj; // IDs of atoms J for all pairs (I, J) + t_pod_1i ti; // types of atoms I for all pairs (I, J) + t_pod_1i tj; // types of atoms J for all pairs (I, J) + + t_pod_1d besselparams; + t_pod_1d Phi; // eigenvectors matrix ns x ns + t_pod_1d rbf; // radial basis functions nij x nrbfmax + t_pod_1d rbfx; // x-derivatives of radial basis functions nij x nrbfmax + t_pod_1d rbfy; // y-derivatives of radial basis functions nij x nrbfmax + t_pod_1d rbfz; // z-derivatives of radial basis functions nij x nrbfmax + t_pod_1d abf; // angular basis functions nij x K3 + t_pod_1d abfx; // x-derivatives of angular basis functions nij x K3 + t_pod_1d abfy; // y-derivatives of angular basis functions nij x K3 + t_pod_1d abfz; // z-derivatives of angular basis functions nij x K3 + t_pod_1d sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements + t_pod_1d forcecoeff; // force coefficients ni x K3 x nrbfmax x nelements + t_pod_1d Proj; // PCA Projection matrix + t_pod_1d Centroids; // centroids of the clusters + t_pod_1d bd; // base descriptors ni x Mdesc + t_pod_1d cb; // force coefficients for base descriptors ni x Mdesc + t_pod_1d pd; // environment probability descriptors ni x (1 + nComponents + 3*nClusters) + t_pod_1d coefficients; // coefficients nCoeffPerElement x nelements + t_pod_1i pq3, pn3, pc3; // arrays to compute 3-body angular basis functions + t_pod_1i pa4, pb4, pc4; // arrays to compute 4-body angular basis functions + t_pod_1i ind33l, ind33r; // nl33 + t_pod_1i ind34l, ind34r; // nl34 + t_pod_1i ind44l, ind44r; // nl44 + t_pod_1i elemindex; + + void set_array_to_zero(t_pod_1d a, int N); + + int NeighborCount(t_pod_1i, double, int, int); + + void NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, t_pod_1i l_idxi, + t_pod_1i l_ai, t_pod_1i l_aj, t_pod_1i l_ti, t_pod_1i l_tj, double l_rcutsq, int gi1, int Ni); + + void radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, + t_pod_1d rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, + int l_inversedegree, int l_nbesselpars, int Nij); + + void matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2); + + void angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N); + + void radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, + t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij); + + void twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij); + + void threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni); + + void fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, + int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni); + + void crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); + + void crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, + t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); + void blockatom_base_descriptors(t_pod_1d bd, int Ni, int Nij); + void blockatom_base_coefficients(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); + void blockatom_environment_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); + + void twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, + t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij); + void threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij); + void fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, + t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, + t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, + int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); + + void threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, t_pod_1d l_sumU, t_pod_1i l_pc3, + t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni); + + void fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, t_pod_1d l_sumU, t_pod_1i l_pa4, + t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni); + + void allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_K3, int Nij); + + void blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij); + void tallyenergy(t_pod_1d l_ei, int istart, int Ni); + void tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); + void tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); + + void savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols); + void saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols); + void savedatafordebugging(); +}; +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/KOKKOS/pair_soft_kokkos.cpp b/src/KOKKOS/pair_soft_kokkos.cpp new file mode 100644 index 0000000000..5df926e4d2 --- /dev/null +++ b/src/KOKKOS/pair_soft_kokkos.cpp @@ -0,0 +1,252 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "pair_soft_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "error.h" +#include "force.h" +#include "kokkos.h" +#include "math_const.h" +#include "memory_kokkos.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "respa.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +template +PairSoftKokkos::PairSoftKokkos(LAMMPS *lmp) : PairSoft(lmp) +{ + respa_enable = 0; + + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +PairSoftKokkos::~PairSoftKokkos() +{ + if (copymode) return; + + if (allocated) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void PairSoftKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL) no_virial_fdotr_compute = 1; + + ev_init(eflag,vflag,0); + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.view(); + } + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom"); + d_vatom = k_vatom.view(); + } + + atomKK->sync(execution_space,datamask_read); + k_cutsq.template sync(); + k_params.template sync(); + if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + else atomKK->modified(execution_space,F_MASK); + + x = atomKK->k_x.view(); + c_x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + nlocal = atom->nlocal; + nall = atom->nlocal + atom->nghost; + newton_pair = force->newton_pair; + special_lj[0] = force->special_lj[0]; + special_lj[1] = force->special_lj[1]; + special_lj[2] = force->special_lj[2]; + special_lj[3] = force->special_lj[3]; + + // loop over neighbors of my atoms + + copymode = 1; + + EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list); + + if (eflag_global) eng_vdwl += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + copymode = 0; +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairSoftKokkos:: +compute_fpair(const F_FLOAT& rsq, const int &, const int &, const int& itype, const int& jtype) const { + const F_FLOAT r = sqrt(rsq); + const F_FLOAT cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut; + const F_FLOAT prefactor_ij = STACKPARAMS?m_params[itype][jtype].prefactor:params(itype,jtype).prefactor; + const F_FLOAT arg = MY_PI*r/cut_ij; + + F_FLOAT fpair = 0.0; + if (r > 0.0) fpair = prefactor_ij * sin(arg) * MY_PI/cut_ij/r; + + return fpair; +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairSoftKokkos:: +compute_evdwl(const F_FLOAT& rsq, const int &, const int &, const int& itype, const int& jtype) const { + const F_FLOAT r = sqrt(rsq); + const F_FLOAT cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut; + const F_FLOAT prefactor_ij = STACKPARAMS?m_params[itype][jtype].prefactor:params(itype,jtype).prefactor; + const F_FLOAT arg = MY_PI*r/cut_ij; + + return prefactor_ij*(1.0+cos(arg)); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +template +void PairSoftKokkos::allocate() +{ + PairSoft::allocate(); + + int n = atom->ntypes; + memory->destroy(cutsq); + memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + d_cutsq = k_cutsq.template view(); + k_params = Kokkos::DualView("PairSoft::params",n+1,n+1); + params = k_params.template view(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +template +void PairSoftKokkos::settings(int narg, char **arg) +{ + if (narg > 2) error->all(FLERR,"Illegal pair_style command"); + + PairSoft::settings(1,arg); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template +void PairSoftKokkos::init_style() +{ + PairSoft::init_style(); + + // error if rRESPA with inner levels + + if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { + int respa = 0; + if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; + if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + if (respa) + error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle"); + } + + // adjust neighbor list request for KOKKOS + + neighflag = lmp->kokkos->neighflag; + auto request = neighbor->find_request(this); + request->set_kokkos_host(std::is_same_v && + !std::is_same_v); + request->set_kokkos_device(std::is_same_v); + if (neighflag == FULL) request->enable_full(); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +template +double PairSoftKokkos::init_one(int i, int j) +{ + double cutone = PairSoft::init_one(i,j); + + k_params.h_view(i,j).prefactor = prefactor[i][j]; + k_params.h_view(i,j).cut = cutone; + k_params.h_view(i,j).cutsq = cutone*cutone; + k_params.h_view(j,i) = k_params.h_view(i,j); + if (i(); + k_params.template modify(); + + return cutone; +} + +namespace LAMMPS_NS { +template class PairSoftKokkos; +#ifdef LMP_KOKKOS_GPU +template class PairSoftKokkos; +#endif +} + diff --git a/src/KOKKOS/pair_soft_kokkos.h b/src/KOKKOS/pair_soft_kokkos.h new file mode 100644 index 0000000000..060d760937 --- /dev/null +++ b/src/KOKKOS/pair_soft_kokkos.h @@ -0,0 +1,114 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(soft/kk,PairSoftKokkos); +PairStyle(soft/kk/device,PairSoftKokkos); +PairStyle(soft/kk/host,PairSoftKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_PAIR_SOFT_KOKKOS_H +#define LMP_PAIR_SOFT_KOKKOS_H + +#include "pair_kokkos.h" +#include "pair_soft.h" +#include "neigh_list_kokkos.h" + +namespace LAMMPS_NS { + +template +class PairSoftKokkos : public PairSoft { + public: + enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF}; + enum {COUL_FLAG=0}; + typedef DeviceType device_type; + typedef ArrayTypes AT; + PairSoftKokkos(class LAMMPS *); + ~PairSoftKokkos() override; + + void compute(int, int) override; + + void settings(int, char **) override; + void init_style() override; + double init_one(int, int) override; + + struct params_soft{ + KOKKOS_INLINE_FUNCTION + params_soft() {cutsq=0,cut=0,prefactor=0;}; + KOKKOS_INLINE_FUNCTION + params_soft(int /*i*/) {cutsq=0,cut=0,prefactor=0;}; + F_FLOAT cutsq,cut,prefactor; + }; + + protected: + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_ecoul(const F_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/, + const int& /*itype*/, const int& /*jtype*/) const { return 0; } + + Kokkos::DualView k_params; + typename Kokkos::DualView::t_dev_const_um params; + params_soft m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types + F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + typename AT::t_x_array_randomread x; + typename AT::t_x_array c_x; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread type; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; + + int newton_pair; + double special_lj[4]; + + typename AT::tdual_ffloat_2d k_cutsq; + typename AT::t_ffloat_2d d_cutsq; + + int neighflag; + int nlocal,nall,eflag,vflag; + + void allocate() override; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend EV_FLOAT pair_compute_neighlist(PairSoftKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairSoftKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairSoftKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairSoftKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute(PairSoftKokkos*,NeighListKokkos*); + friend void pair_virial_fdotr_compute(PairSoftKokkos*); +}; + +} + +#endif +#endif + diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index 99d01be4a5..fc38cdf19a 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -202,9 +202,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairTableKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { union_int_float_t rsq_lookup; double fpair; const int tidx = d_table_const.tabindex(itype,jtype); @@ -236,9 +234,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairTableKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { double evdwl; union_int_float_t rsq_lookup; const int tidx = d_table_const.tabindex(itype,jtype); diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp new file mode 100644 index 0000000000..4a3bcc164b --- /dev/null +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -0,0 +1,1661 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Ajinkya Hire (Univ. of Florida), + Hendrik Kraß (Univ. of Constance), + Matthias Rupp (Luxembourg Institute of Science and Technology), + Richard Hennig (Univ of Florida) +---------------------------------------------------------------------- */ + +#include "pair_uf3.h" +#include "pair_uf3_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "kokkos.h" +#include "kokkos_type.h" +#include "math_const.h" +#include "math_special_kokkos.h" +#include "memory.h" +#include "memory_kokkos.h" +#include "neigh_list_kokkos.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "pair_kokkos.h" +#include "text_file_reader.h" + +#include +#include +#include + +using namespace LAMMPS_NS; +using namespace MathConst; +using MathSpecialKokkos::cube; +using MathSpecialKokkos::square; + +template PairUF3Kokkos::PairUF3Kokkos(LAMMPS *lmp) : PairUF3(lmp) +{ + respa_enable = 0; + + //kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + +} + +template PairUF3Kokkos::~PairUF3Kokkos() +{ + if (!copymode) { + memoryKK->destroy_kokkos(k_eatom, eatom); //destory eatom from host, set it to nullptr + //Also set k_eatom to empty View + memoryKK->destroy_kokkos(k_vatom, vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); + destroy_3d(k_cut_3b,cut_3b); + destroy_4d(k_min_cut_3b,min_cut_3b); + eatom = NULL; + vatom = NULL; + cvatom = NULL; + } +} + +template +template +void PairUF3Kokkos::destroy_3d(TYPE data, typename TYPE::value_type*** &array) +{ + if (array == nullptr) return; + data = TYPE(); + memory->sfree(array); + array = nullptr; +} + +template +template +void PairUF3Kokkos::destroy_4d(TYPE data, typename TYPE::value_type**** &array) +{ + if (array == nullptr) return; + data = TYPE(); + memory->sfree(array); + array = nullptr; +} + +/* ---------------------------------------------------------------------- + * global settings + * ---------------------------------------------------------------------- */ + +template void PairUF3Kokkos::settings(int narg, char **arg) +{ + PairUF3::settings(narg, arg); + //1. Determines whether the simulation is 2-body or 2 and 3-body + //2. Set nbody_flag, num_of_elements, pot_3b +} + +/* ---------------------------------------------------------------------- + * set coeffs for one or more type pairs + * ---------------------------------------------------------------------- */ +template void PairUF3Kokkos::coeff(int narg, char **arg) +{ + PairUF3::coeff(narg,arg); + //Also calls allocate internally + //Grows arrays to the right dimensions --> setflag, cutsq, cut, knot_spacing_type_2b, + //knot_spacing_2b, n2b_knots_array_size, n2b_coeff_array_size, setflag_3b, + //cut_3b, cut_3b_list, min_cut_3b, knot_spacing_type_3b, knot_spacing_3b, + //tot_interaction_count_3b, map_3b, n3b_knots_array_size, n3b_coeff_array_size, + //neighshort + // + //Also reads the pot_files_internally + +} + +template +void PairUF3Kokkos::allocate() +{ + if (!allocated) PairUF3::allocate(); + int n = atom->ntypes; + memory->destroy(cutsq); //Why are we destroying cutsq? cutsq is allocated when + //PairUF3::coeff or PairUF3::allocate is called; in the next step when k_cutsq + //is created cutsq is set to point to the host array of k_cutsq + //memory->destroy(cut_3b); + + memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + d_cutsq = k_cutsq.template view(); //assignment; get the device + //view of k_cutsq and assign it to d_cutsq; in the header file we just + //decleared d_cutsq's type + memoryKK->create_kokkos(k_cut_3b,n+1,n+1,n+1,"threebody:cut"); + memoryKK->create_kokkos(k_min_cut_3b,n+1,n+1,n+1,3,"threebody:cut"); + d_cut_3b = k_cut_3b.template view(); + d_min_cut_3b = k_min_cut_3b.template view(); +} + + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template void PairUF3Kokkos::init_style() +{ + + PairUF3::init_style(); + + neighflag = lmp->kokkos->neighflag; + + auto request = neighbor->find_request(this); + request->set_kokkos_host(std::is_same::value && + !std::is_same::value); + request->set_kokkos_device(std::is_same::value); + + request->enable_full(); + request->enable_ghost(); +} + +/* ---------------------------------------------------------------------- + init list sets the pointer to full neighbour list requested in previous function +------------------------------------------------------------------------- */ + +template +void PairUF3Kokkos::init_list(int /*id*/, class NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ +template double PairUF3Kokkos::init_one(int i, int j) +{ + double cutone = PairUF3::init_one(i, j); + + if (!coefficients_created) create_coefficients(); + + k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone; //Update the k_cutsq's + //host memory + k_cutsq.template modify(); //Record that k_cutsq's host memory has + //been modified + + return cutone; +} + +template void PairUF3Kokkos::create_coefficients() +{ + const int num_of_elements = atom->ntypes; + coefficients_created = 1; + + if (pot_3b) { + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + k_cut_3b.h_view(i,j,k) = cut_3b[i][j][k]; + + // Notice the order of min_cut_3b[i][j][k] + //In min_cut_3b[i][j][k], + //min_cut_3b[i][j][k][0] is the knot_vector along jk, + //min_cut_3b[i][j][k][1] is the knot_vector along ik, + //min_cut_3b[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + k_min_cut_3b.h_view(i,j,k,0) = min_cut_3b[i][j][k][0]; + k_min_cut_3b.h_view(i,j,k,1) = min_cut_3b[i][j][k][1]; + k_min_cut_3b.h_view(i,j,k,2) = min_cut_3b[i][j][k][2]; + } + } + } + k_cut_3b.template modify(); + k_min_cut_3b.template modify(); + } + + //No allocation on device for --> setflag, cut, knot_spacing_type_2b, + //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, + //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, + //neighshort + + //UFBS2b and UFBS3b are array of objects. Bad idea to use kokkos view(array) + //for it + create_2b_coefficients(); + if (pot_3b) create_3b_coefficients(); + +} + +template void PairUF3Kokkos::create_2b_coefficients() +{ + const int num_of_elements = atom->ntypes; + + // Setup interaction pair map + //TODO: Instead of using map2b and map3b use simple indexing + Kokkos::realloc(map2b, num_of_elements + 1, num_of_elements + 1); + auto map2b_view = Kokkos::create_mirror(map2b); + + int interaction_count = 0; + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + map2b_view(i, j) = interaction_count; + map2b_view(j, i) = interaction_count++; + } + } + Kokkos::deep_copy(map2b, map2b_view); + + // Count max knots for array size + + int max_knots = max_num_knots_2b; + + // Copy coefficients to view + + Kokkos::realloc(d_coefficients_2b, interaction_count, max_knots - 4); + auto d_coefficients_2b_view = Kokkos::create_mirror(d_coefficients_2b); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + for (int k = 0; k < max_num_coeff_2b; k++) { + d_coefficients_2b_view(map2b_view(i, j), k) = n2b_coeff_array[i][j][k]; + } + } + } + Kokkos::deep_copy(d_coefficients_2b, d_coefficients_2b_view); + + // Copy knots from array to view + + Kokkos::realloc(d_n2b_knot, interaction_count, max_knots); + Kokkos::realloc(d_n2b_knot_spacings, interaction_count); + auto d_n2b_knot_view = Kokkos::create_mirror(d_n2b_knot); + auto d_n2b_knot_spacings_view = Kokkos::create_mirror(d_n2b_knot_spacings); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + for (int k = 0; k < max_num_knots_2b; k++) { + d_n2b_knot_view(map2b_view(i, j), k) = n2b_knots_array[i][j][k]; + } + d_n2b_knot_spacings_view(map2b_view(i, j)) = n2b_knots_array[i][j][4] - n2b_knots_array[i][j][3]; + } + } + + Kokkos::deep_copy(d_n2b_knot, d_n2b_knot_view); + Kokkos::deep_copy(d_n2b_knot_spacings, d_n2b_knot_spacings_view); + // Set spline constants + + Kokkos::realloc(constants_2b, interaction_count, max_knots - 4); + auto constants_2b_view = Kokkos::create_mirror(constants_2b); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + for (int l = 0; l < n2b_knots_array_size[i][j] - 4; l++) { + //n2b_knot[i][j].size() - 4; l++) { + auto c = get_constants(&n2b_knots_array[i][j][l], n2b_coeff_array[i][j][l]); + for (int k = 0; k < 16; k++) + constants_2b_view(map2b_view(i, j), l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 + : c[k]; + } + } + } + Kokkos::deep_copy(constants_2b, constants_2b_view); + + Kokkos::realloc(dnconstants_2b, interaction_count, max_knots - 5); + auto dnconstants_2b_view = Kokkos::create_mirror(dnconstants_2b); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + for (int l = 0; l < n2b_knots_array_size[i][j] - 5; l++) { + double dntemp4 = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]); + double coeff = (n2b_coeff_array[i][j][l + 1] - n2b_coeff_array[i][j][l]) * dntemp4; + auto c = get_dnconstants(&n2b_knots_array[i][j][l + 1], coeff); + for (int k = 0; k < 9; k++) + dnconstants_2b_view(map2b_view(i, j), l, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + } + } + Kokkos::deep_copy(dnconstants_2b, dnconstants_2b_view); +} + +template void PairUF3Kokkos::create_3b_coefficients() +{ + const int num_of_elements = atom->ntypes; + // Init interaction map for 3B + + Kokkos::realloc(map3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); + auto map3b_view = Kokkos::create_mirror(map3b); + + int interaction_count = 0; + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + map3b_view(i, j, k) = interaction_count; + interaction_count++; + } + } + } + Kokkos::deep_copy(map3b, map3b_view); + + // Count max knots for view + + int max_knots = max_num_knots_3b; + //In n3b_knot_matrix[i][j][k], + //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, + //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, + //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + + + // Init knot matrix view + + Kokkos::realloc(d_n3b_knot_matrix, interaction_count, 3, max_knots); + Kokkos::realloc(d_n3b_knot_matrix_spacings, interaction_count, 3); + auto d_n3b_knot_matrix_view = Kokkos::create_mirror(d_n3b_knot_matrix); + auto d_n3b_knot_matrix_spacings_view = Kokkos::create_mirror(d_n3b_knot_matrix_spacings); + + for (int i = 1; i < num_of_elements + 1; i++) + for (int j = 1; j < num_of_elements + 1; j++) + for (int k = 1; k < num_of_elements + 1; k++) { + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][0]; m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) = + n3b_knots_array[map_3b[i][j][k]][0][m]; + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][1]; m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) = + n3b_knots_array[map_3b[i][j][k]][1][m]; + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][2]; m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = + n3b_knots_array[map_3b[i][j][k]][2][m]; + + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = + n3b_knots_array[map_3b[i][j][k]][2][4] - n3b_knots_array[map_3b[i][j][k]][2][3]; + + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = + n3b_knots_array[map_3b[i][j][k]][1][4] - n3b_knots_array[map_3b[i][j][k]][1][3]; + + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = + n3b_knots_array[map_3b[i][j][k]][0][4] - n3b_knots_array[map_3b[i][j][k]][0][3]; + } + Kokkos::deep_copy(d_n3b_knot_matrix, d_n3b_knot_matrix_view); + Kokkos::deep_copy(d_n3b_knot_matrix_spacings, d_n3b_knot_matrix_spacings_view); + + // Set knots spacings + + Kokkos::realloc(d_n3b_knot_spacings, interaction_count, 3); + auto d_n3b_knot_spacings_view = Kokkos::create_mirror(d_n3b_knot_spacings); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + d_n3b_knot_spacings_view(map3b_view(i, j, k), 0) = + 1 / (n3b_knots_array[map_3b[i][j][k]][0][5] - n3b_knots_array[map_3b[i][j][k]][0][4]); + + d_n3b_knot_spacings_view(map3b_view(i, j, k), 1) = + 1 / (n3b_knots_array[map_3b[i][j][k]][1][5] - n3b_knots_array[map_3b[i][j][k]][1][4]); + + d_n3b_knot_spacings_view(map3b_view(i, j, k), 2) = + 1 / (n3b_knots_array[map_3b[i][j][k]][2][5] - n3b_knots_array[map_3b[i][j][k]][2][4]); + } + } + } + Kokkos::deep_copy(d_n3b_knot_spacings, d_n3b_knot_spacings_view); + + // Copy coefficients + + Kokkos::realloc(d_coefficients_3b, interaction_count, max_knots - 4, max_knots - 4, + max_knots - 4); + auto d_coefficients_3b_view = Kokkos::create_mirror(d_coefficients_3b); + + for (int n = 1; n < num_of_elements + 1; n++) { + for (int m = 1; m < num_of_elements + 1; m++) { + for (int o = 1; o < num_of_elements + 1; o++) { + for (int i = 0; i < n3b_coeff_array_size[map_3b[n][m][o]][0]; i++) { + for (int j = 0; j < n3b_coeff_array_size[map_3b[n][m][o]][1]; j++) { + for (int k = 0; k < n3b_coeff_array_size[map_3b[n][m][o]][2]; k++) { + d_coefficients_3b_view(map3b_view(n, m, o), i, j, k) = + n3b_coeff_array[map_3b[n][m][o]][i][j][k]; + } + } + } + } + } + } + Kokkos::deep_copy(d_coefficients_3b, d_coefficients_3b_view); + // + // Create derivative coefficients + + // TODO: Shrink size + Kokkos::realloc(d_dncoefficients_3b, interaction_count, 3, max_knots - 4, max_knots - 4, + max_knots - 4); + auto d_dncoefficients_3b_view = Kokkos::create_mirror(d_dncoefficients_3b); + + //Notice the order for d_dncoefficients_3b_view(map3b_view(n, m, o), X, i, j, k) + //d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) --> coeff for rjk + //d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) --> coeff for rik + //d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) --> coeff for rij + // + //This is because- + //In n3b_knot_matrix[i][j][k], + //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, + //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, + //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + + for (int n = 1; n < num_of_elements + 1; n++) { + for (int m = 1; m < num_of_elements + 1; m++) { + for (int o = 1; o < num_of_elements + 1; o++) { + int coeff_dim1 = n3b_coeff_array_size[map_3b[n][m][o]][0]; + int coeff_dim2 = n3b_coeff_array_size[map_3b[n][m][o]][1]; + int coeff_dim3 = n3b_coeff_array_size[map_3b[n][m][o]][2]; + for (int i = 0; i < coeff_dim1; i++) { + for (int j = 0; j < coeff_dim2; j++) { + for (int k = 0; k < coeff_dim3; k++) { + F_FLOAT dntemp4 = + 3 / (n3b_knots_array[map_3b[n][m][o]][0][k + 4] - n3b_knots_array[map_3b[n][m][o]][0][k + 1]); + + d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) = + (n3b_coeff_array[map_3b[n][m][o]][i][j][k + 1] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; + } + } + } + + for (int i = 0; i < coeff_dim1; i++) { + std::vector> dncoeff_vect2; + for (int j = 0; j < coeff_dim2; j++) { + F_FLOAT dntemp4 = + 3 / (n3b_knots_array[map_3b[n][m][o]][1][j + 4] - n3b_knots_array[map_3b[n][m][o]][1][j + 1]); + + std::vector dncoeff_vect; + for (int k = 0; k < coeff_dim3; k++) { + d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) = + (n3b_coeff_array[map_3b[n][m][o]][i][j + 1][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; + } + } + } + + for (int i = 0; i < coeff_dim1; i++) { + F_FLOAT dntemp4 = + 3 / (n3b_knots_array[map_3b[n][m][o]][2][i + 4] - n3b_knots_array[map_3b[n][m][o]][2][i + 1]); + for (int j = 0; j < coeff_dim2; j++) { + for (int k = 0; k < coeff_dim3; k++) { + d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) = + (n3b_coeff_array[map_3b[n][m][o]][i + 1][j][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; + } + } + } + } + } + } + Kokkos::deep_copy(d_dncoefficients_3b, d_dncoefficients_3b_view); + + // Set spline constants + + Kokkos::realloc(constants_3b, interaction_count, 3, max_knots - 4); + auto constants_3b_view = Kokkos::create_mirror(constants_3b); + + //In n3b_knot_matrix[i][j][k], + //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, + //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, + //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + for (int n = 1; n < num_of_elements + 1; n++) { + for (int m = 1; m < num_of_elements + 1; m++) { + for (int o = 1; o < num_of_elements + 1; o++) { + for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 4; l++) { + auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1); + for (int k = 0; k < 16; k++) + constants_3b_view(map3b_view(n, m, o), 0, l, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 4; l++) { + auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1); + for (int k = 0; k < 16; k++) + constants_3b_view(map3b_view(n, m, o), 1, l, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][0] -4; l++) { + auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1); + for (int k = 0; k < 16; k++) + constants_3b_view(map3b_view(n, m, o), 2, l, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + } + } + } + Kokkos::deep_copy(constants_3b, constants_3b_view); + + Kokkos::realloc(dnconstants_3b, interaction_count, 3, max_knots - 6); + auto dnconstants_3b_view = Kokkos::create_mirror(dnconstants_3b); + + for (int n = 1; n < num_of_elements + 1; n++) { + for (int m = 1; m < num_of_elements + 1; m++) { + for (int o = 1; o < num_of_elements + 1; o++) { + for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 5; l++) { + auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1); + for (int k = 0; k < 9; k++) + dnconstants_3b_view(map3b_view(n, m, o), 0, l - 1, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 5; l++) { + auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1); + for (int k = 0; k < 9; k++) + dnconstants_3b_view(map3b_view(n, m, o), 1, l - 1, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][0] - 5; l++) { + auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1); + for (int k = 0; k < 9; k++) + dnconstants_3b_view(map3b_view(n, m, o), 2, l - 1, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + } + } + } + Kokkos::deep_copy(dnconstants_3b, dnconstants_3b_view); +} + +template +template +KOKKOS_INLINE_FUNCTION void PairUF3Kokkos::twobody(const int itype, const int jtype, + const F_FLOAT r, F_FLOAT &evdwl, + F_FLOAT &fpair) const +{ + + // Find knot starting position + int interaction_id = map2b(itype, jtype); + int start_index = 3; + while (r > d_n2b_knot(interaction_id, start_index + 1)) start_index++; + //int start_index = 3+(int)((r-d_n2b_knot(interaction_id,0))/d_n2b_knot_spacings(interaction_id)); + + F_FLOAT r_values[4]; + r_values[0] = 1; + r_values[1] = r; + r_values[2] = r_values[1] * r_values[1]; + + if (EVFLAG) { + r_values[3] = r_values[2] * r_values[1]; + // Calculate energy + evdwl = constants_2b(interaction_id, start_index, 0); + evdwl += r_values[1] * constants_2b(interaction_id, start_index, 1); + evdwl += r_values[2] * constants_2b(interaction_id, start_index, 2); + evdwl += r_values[3] * constants_2b(interaction_id, start_index, 3); + evdwl += constants_2b(interaction_id, start_index - 1, 4); + evdwl += r_values[1] * constants_2b(interaction_id, start_index - 1, 5); + evdwl += r_values[2] * constants_2b(interaction_id, start_index - 1, 6); + evdwl += r_values[3] * constants_2b(interaction_id, start_index - 1, 7); + evdwl += constants_2b(interaction_id, start_index - 2, 8); + evdwl += r_values[1] * constants_2b(interaction_id, start_index - 2, 9); + evdwl += r_values[2] * constants_2b(interaction_id, start_index - 2, 10); + evdwl += r_values[3] * constants_2b(interaction_id, start_index - 2, 11); + evdwl += constants_2b(interaction_id, start_index - 3, 12); + evdwl += r_values[1] * constants_2b(interaction_id, start_index - 3, 13); + evdwl += r_values[2] * constants_2b(interaction_id, start_index - 3, 14); + evdwl += r_values[3] * constants_2b(interaction_id, start_index - 3, 15); + } + + // Calculate force + fpair = dnconstants_2b(interaction_id, start_index - 1, 0); + fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 1, 1); + fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 1, 2); + fpair += dnconstants_2b(interaction_id, start_index - 2, 3); + fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 2, 4); + fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 2, 5); + fpair += dnconstants_2b(interaction_id, start_index - 3, 6); + fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 3, 7); + fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 3, 8); +} + +template +template +KOKKOS_INLINE_FUNCTION void PairUF3Kokkos::threebody( + const int itype, const int jtype, const int ktype, const F_FLOAT value_rij, + const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl, F_FLOAT (&fforce)[3]) const +{ + evdwl = 0; + fforce[0] = 0; + fforce[1] = 0; + fforce[2] = 0; + + F_FLOAT evals[3][4]; + F_FLOAT dnevals[3][4]; + int start_indices[3]; + F_FLOAT r[3] = {value_rij, value_rik, value_rjk}; + int interaction_id = map3b(itype, jtype, ktype); + + auto coefficients = + Kokkos::subview(d_coefficients_3b, interaction_id, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL); + auto dncoefficients = Kokkos::subview(d_dncoefficients_3b, interaction_id, Kokkos::ALL, + Kokkos::ALL, Kokkos::ALL, Kokkos::ALL); + //Notice the 2-d in d_n3b_knot_matrix + // + //In d_n3b_knot_matrix[i][j][k], + //d_n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, + //d_n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, + //d_n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, + // + //and r[0] = rij, r[1] = rik and r[2] = rjk + //see n3b_knot_matrix and pair_uf3.cpp for more details + for (int d = 0; d < 3; d++) { + start_indices[d] = 3; + while (r[d] > d_n3b_knot_matrix(interaction_id, 2-d, start_indices[d] + 1)) start_indices[d]++; + //start_indices[d] = 3+(int)((r[d]-d_n3b_knot_matrix(interaction_id, 2-d, 0))/d_n3b_knot_matrix_spacings(interaction_id, 2-d)); + + F_FLOAT r_values[4]; + r_values[0] = 1; + r_values[1] = r[d]; + r_values[2] = r_values[1] * r_values[1]; + + r_values[3] = r_values[2] * r_values[1]; + + // Calculate energy + evals[d][0] = constants_3b(interaction_id, d, start_indices[d], 0); + evals[d][0] += r_values[1] * constants_3b(interaction_id, d, start_indices[d], 1); + evals[d][0] += r_values[2] * constants_3b(interaction_id, d, start_indices[d], 2); + evals[d][0] += r_values[3] * constants_3b(interaction_id, d, start_indices[d], 3); + evals[d][1] = constants_3b(interaction_id, d, start_indices[d] - 1, 4); + evals[d][1] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 1, 5); + evals[d][1] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 1, 6); + evals[d][1] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 1, 7); + evals[d][2] = constants_3b(interaction_id, d, start_indices[d] - 2, 8); + evals[d][2] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 2, 9); + evals[d][2] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 2, 10); + evals[d][2] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 2, 11); + evals[d][3] = constants_3b(interaction_id, d, start_indices[d] - 3, 12); + evals[d][3] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 3, 13); + evals[d][3] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 3, 14); + evals[d][3] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 3, 15); + + dnevals[d][0] = dnconstants_3b(interaction_id, d, start_indices[d] - 1, 0); + dnevals[d][0] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 1, 1); + dnevals[d][0] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 1, 2); + dnevals[d][1] = dnconstants_3b(interaction_id, d, start_indices[d] - 2, 3); + dnevals[d][1] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 2, 4); + dnevals[d][1] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 2, 5); + dnevals[d][2] = dnconstants_3b(interaction_id, d, start_indices[d] - 3, 6); + dnevals[d][2] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 3, 7); + dnevals[d][2] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 3, 8); + dnevals[d][3] = 0; + } + + if (EVFLAG) { + for (int i = 0; i < 4; i++) { + for (int j = 0; j < 4; j++) { + for (int k = 0; k < 4; k++) { + evdwl += coefficients(start_indices[0] - i, start_indices[1] - j, start_indices[2] - k) * + evals[0][i] * evals[1][j] * evals[2][k]; + } + } + } + } + + for (int i = 0; i < 3; i++) { + for (int j = 0; j < 4; j++) { + for (int k = 0; k < 4; k++) { + fforce[0] += dncoefficients(0, start_indices[0] - 3 + i, start_indices[1] - 3 + j, + start_indices[2] - 3 + k) * + dnevals[0][2 - i] * evals[1][3 - j] * evals[2][3 - k]; + } + } + } + + for (int i = 0; i < 4; i++) { + for (int j = 0; j < 3; j++) { + for (int k = 0; k < 4; k++) { + fforce[1] += dncoefficients(1, start_indices[0] - 3 + i, start_indices[1] - 3 + j, + start_indices[2] - 3 + k) * + evals[0][3 - i] * dnevals[1][2 - j] * evals[2][3 - k]; + } + } + } + + for (int i = 0; i < 4; i++) { + for (int j = 0; j < 4; j++) { + for (int k = 0; k < 3; k++) { + fforce[2] += dncoefficients(2, start_indices[0] - 3 + i, start_indices[1] - 3 + j, + start_indices[2] - 3 + k) * + evals[0][3 - i] * evals[1][3 - j] * dnevals[2][2 - k]; + } + } + } +} + +template void PairUF3Kokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL) no_virial_fdotr_compute = 1; + + ev_init(eflag, vflag, 0); + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memoryKK->destroy_kokkos(k_eatom, eatom); + memoryKK->create_kokkos(k_eatom, eatom, maxeatom, "pair:eatom"); + d_eatom = k_eatom.view(); + } + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom, vatom); + memoryKK->create_kokkos(k_vatom, vatom, maxvatom, "pair:vatom"); + d_vatom = k_vatom.view(); + } + + atomKK->sync(execution_space, datamask_read); + if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + else atomKK->modified(execution_space,F_MASK); + + x = atomKK->k_x.template view(); + f = atomKK->k_f.template view(); + tag = atomKK->k_tag.template view(); + type = atomKK->k_type.template view(); + nlocal = atom->nlocal; + newton_pair = force->newton_pair; + nall = atom->nlocal + atom->nghost; + k_cutsq.template sync(); //Sync the device memory of k_cutsq with + //the array from the host memory; this updates d_cutsq also + k_cut_3b.template sync(); + k_min_cut_3b.template sync(); + + inum = list->inum; + const int ignum = inum + list->gnum; + NeighListKokkos *k_list = static_cast *>(list); + d_ilist = k_list->d_ilist; + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + + copymode = 1; + + escatter = ScatterEType(d_eatom); + fscatter = ScatterFType(f); + vscatter = ScatterVType(d_vatom); + //cvscatter = ScatterCVType(d_cvatom); + + EV_FLOAT ev; + EV_FLOAT ev_all; + + // build short neighbor list + + int max_neighs = d_neighbors.extent(1); + + if (((int)d_neighbors_short.extent(1) != max_neighs) || + ((int)d_neighbors_short.extent(0) != ignum)) { + d_neighbors_short = Kokkos::View("UF3::neighbors_short", ignum, max_neighs); + } + if (d_numneigh_short.extent(0) != ignum) + d_numneigh_short = Kokkos::View("UF3::numneighs_short", ignum); + Kokkos::parallel_for( + Kokkos::RangePolicy(0, ignum), *this); + + // loop over neighbor list of my atoms + + if (evflag) { + Kokkos::parallel_reduce( + Kokkos::RangePolicy>(0, inum), *this, ev); + } + else{ + Kokkos::parallel_for( + Kokkos::RangePolicy>(0, inum), *this); + } + ev_all += ev; + + Kokkos::Experimental::contribute(d_eatom, escatter); + Kokkos::Experimental::contribute(d_vatom, vscatter); + //Kokkos::Experimental::contribute(d_cvatom, cvscatter); + Kokkos::Experimental::contribute(f, fscatter); + + if (eflag_global) eng_vdwl += ev_all.evdwl; + if (vflag_global) { + virial[0] += ev_all.v[0]; + virial[1] += ev_all.v[1]; + virial[2] += ev_all.v[2]; + virial[3] += ev_all.v[3]; + virial[4] += ev_all.v[4]; + virial[5] += ev_all.v[5]; + } + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + if (cvflag_atom) { + //k_cvatom.template modify(); + //k_cvatom.template sync(); + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + copymode = 0; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION void PairUF3Kokkos::operator()(TagPairUF3ComputeShortNeigh, + const int &ii) const +{ + const int i = d_ilist[ii]; + const X_FLOAT xtmp = x(i, 0); + const X_FLOAT ytmp = x(i, 1); + const X_FLOAT ztmp = x(i, 2); + + const int jnum = d_numneigh[i]; + int inside = 0; + for (int jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i, jj); + j &= NEIGHMASK; + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const F_FLOAT rsq = delx * delx + dely * dely + delz * delz; + + const int itype = type[i]; + const int jtype = type[j]; + + if (rsq <= d_cutsq(itype, jtype)) { + d_neighbors_short(i, inside) = j; + inside++; + } + } + d_numneigh_short(i) = inside; +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION void +PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, const int &ii, + EV_FLOAT &ev) const +{ + // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial + + auto v_f = vscatter.access(); + auto a_f = fscatter.access(); + auto a_cvatom = cvscatter.access(); + + F_FLOAT del_rji[3], del_rki[3], del_rkj[3], triangle_eval[3]; + F_FLOAT fij[3], fik[3], fjk[3]; + F_FLOAT fji[3], fki[3], fkj[3]; + F_FLOAT Fj[3], Fk[3]; + F_FLOAT evdwl = 0, evdwl3 = 0; + F_FLOAT fpair = 0; + + const int i = d_ilist[ii]; + const int itype = type[i]; + const X_FLOAT xtmp = x(i, 0); + const X_FLOAT ytmp = x(i, 1); + const X_FLOAT ztmp = x(i, 2); + + // two-body interactions + + const int jnum = d_numneigh_short[i]; + + F_FLOAT fxtmpi = 0.0; + F_FLOAT fytmpi = 0.0; + F_FLOAT fztmpi = 0.0; + + for (int jj = 0; jj < jnum; jj++) { + int j = d_neighbors_short(i, jj); + j &= NEIGHMASK; + const int jtype = type[j]; + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const F_FLOAT rsq = delx * delx + dely * dely + delz * delz; + + if (rsq >= d_cutsq(itype, jtype)) continue; + + const F_FLOAT rij = sqrt(rsq); + this->template twobody(itype, jtype, rij, evdwl, fpair); + + fpair = -fpair / rij; + + fxtmpi += delx * fpair; + fytmpi += dely * fpair; + fztmpi += delz * fpair; + a_f(j, 0) -= delx * fpair; + a_f(j, 1) -= dely * fpair; + a_f(j, 2) -= delz * fpair; + + if (EVFLAG) { + if (eflag) ev.evdwl += evdwl; + if (vflag_either || eflag_atom) + this->template ev_tally(ev, i, j, evdwl, fpair, delx, dely, delz); + } + } + + // 3-body interaction + // jth atom + const int jnumm1 = jnum - 1; + for (int jj = 0; jj < jnumm1; jj++) { + int j = d_neighbors_short(i, jj); + j &= NEIGHMASK; + const int jtype = type[j]; + del_rji[0] = x(j, 0) - xtmp; + del_rji[1] = x(j, 1) - ytmp; + del_rji[2] = x(j, 2) - ztmp; + F_FLOAT rij = sqrt(del_rji[0] * del_rji[0] + del_rji[1] * del_rji[1] + del_rji[2] * del_rji[2]); + + F_FLOAT fxtmpj = 0.0; + F_FLOAT fytmpj = 0.0; + F_FLOAT fztmpj = 0.0; + + for (int kk = jj + 1; kk < jnum; kk++) { + int k = d_neighbors_short(i, kk); + k &= NEIGHMASK; + const int ktype = type[k]; + + // Notice the order of d_min_cut_3b[i][j][k] + //In d_min_cut_3b[i][j][k], + //d_min_cut_3b[i][j][k][0] is the knot_vector along jk, + //d_min_cut_3b[i][j][k][1] is the knot_vector along ik, + //d_min_cut_3b[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + if (rij < d_min_cut_3b(itype, jtype, ktype, 2)) continue; + if (rij > d_cut_3b(itype, jtype, ktype)) continue; + + del_rki[0] = x(k, 0) - xtmp; + del_rki[1] = x(k, 1) - ytmp; + del_rki[2] = x(k, 2) - ztmp; + F_FLOAT rik = + sqrt(del_rki[0] * del_rki[0] + del_rki[1] * del_rki[1] + del_rki[2] * del_rki[2]); + + if (rik < d_min_cut_3b(itype, jtype, ktype, 1)) continue; + if (rik > d_cut_3b(itype, ktype, jtype)) continue; + + del_rkj[0] = x(k, 0) - x(j, 0); + del_rkj[1] = x(k, 1) - x(j, 1); + del_rkj[2] = x(k, 2) - x(j, 2); + F_FLOAT rjk = + sqrt(del_rkj[0] * del_rkj[0] + del_rkj[1] * del_rkj[1] + del_rkj[2] * del_rkj[2]); + if (rjk < d_min_cut_3b(itype, jtype, ktype, 0)) continue; + this->template threebody(itype, jtype, ktype, rij, rik, rjk, evdwl3, triangle_eval); + + fij[0] = *(triangle_eval + 0) * (del_rji[0] / rij); + fji[0] = -fij[0]; + fik[0] = *(triangle_eval + 1) * (del_rki[0] / rik); + fki[0] = -fik[0]; + fjk[0] = *(triangle_eval + 2) * (del_rkj[0] / rjk); + fkj[0] = -fjk[0]; + + fij[1] = *(triangle_eval + 0) * (del_rji[1] / rij); + fji[1] = -fij[1]; + fik[1] = *(triangle_eval + 1) * (del_rki[1] / rik); + fki[1] = -fik[1]; + fjk[1] = *(triangle_eval + 2) * (del_rkj[1] / rjk); + fkj[1] = -fjk[1]; + + fij[2] = *(triangle_eval + 0) * (del_rji[2] / rij); + fji[2] = -fij[2]; + fik[2] = *(triangle_eval + 1) * (del_rki[2] / rik); + fki[2] = -fik[2]; + fjk[2] = *(triangle_eval + 2) * (del_rkj[2] / rjk); + fkj[2] = -fjk[2]; + + Fj[0] = fji[0] + fjk[0]; + Fj[1] = fji[1] + fjk[1]; + Fj[2] = fji[2] + fjk[2]; + + Fk[0] = fki[0] + fkj[0]; + Fk[1] = fki[1] + fkj[1]; + Fk[2] = fki[2] + fkj[2]; + + fxtmpi += (fij[0] + fik[0]); + fytmpi += (fij[1] + fik[1]); + fztmpi += (fij[2] + fik[2]); + fxtmpj += Fj[0]; + fytmpj += Fj[1]; + fztmpj += Fj[2]; + a_f(k, 0) += Fk[0]; + a_f(k, 1) += Fk[1]; + a_f(k, 2) += Fk[2]; + + if (EVFLAG) { + if (eflag) { ev.evdwl += evdwl3; } + if (vflag_either || eflag_atom) { + this->template ev_tally3(ev, i, j, k, evdwl3, 0.0, Fj, Fk, del_rji, del_rki); + if (cvflag_atom) { + + F_FLOAT ric[3]; + ric[0] = THIRD * (-del_rji[0] - del_rki[0]); + ric[1] = THIRD * (-del_rji[1] - del_rki[1]); + ric[2] = THIRD * (-del_rji[2] - del_rki[2]); + a_cvatom(i, 0) += ric[0] * (-Fj[0] - Fk[0]); + a_cvatom(i, 1) += ric[1] * (-Fj[1] - Fk[1]); + a_cvatom(i, 2) += ric[2] * (-Fj[2] - Fk[2]); + a_cvatom(i, 3) += ric[0] * (-Fj[1] - Fk[1]); + a_cvatom(i, 4) += ric[0] * (-Fj[2] - Fk[2]); + a_cvatom(i, 5) += ric[1] * (-Fj[2] - Fk[2]); + a_cvatom(i, 6) += ric[1] * (-Fj[0] - Fk[0]); + a_cvatom(i, 7) += ric[2] * (-Fj[0] - Fk[0]); + a_cvatom(i, 8) += ric[2] * (-Fj[1] - Fk[1]); + + double rjc[3]; + rjc[0] = THIRD * (del_rji[0] - del_rkj[0]); + rjc[1] = THIRD * (del_rji[1] - del_rkj[1]); + rjc[2] = THIRD * (del_rji[2] - del_rkj[2]); + + a_cvatom(j, 0) += rjc[0] * Fj[0]; + a_cvatom(j, 1) += rjc[1] * Fj[1]; + a_cvatom(j, 2) += rjc[2] * Fj[2]; + a_cvatom(j, 3) += rjc[0] * Fj[1]; + a_cvatom(j, 4) += rjc[0] * Fj[2]; + a_cvatom(j, 5) += rjc[1] * Fj[2]; + a_cvatom(j, 6) += rjc[1] * Fj[0]; + a_cvatom(j, 7) += rjc[2] * Fj[0]; + a_cvatom(j, 8) += rjc[2] * Fj[1]; + + double rkc[3]; + rkc[0] = THIRD * (del_rki[0] + del_rkj[0]); + rkc[1] = THIRD * (del_rki[1] + del_rkj[1]); + rkc[2] = THIRD * (del_rki[2] + del_rkj[2]); + + a_cvatom(k, 0) += rkc[0] * Fk[0]; + a_cvatom(k, 1) += rkc[1] * Fk[1]; + a_cvatom(k, 2) += rkc[2] * Fk[2]; + a_cvatom(k, 3) += rkc[0] * Fk[1]; + a_cvatom(k, 4) += rkc[0] * Fk[2]; + a_cvatom(k, 5) += rkc[1] * Fk[2]; + a_cvatom(k, 6) += rkc[1] * Fk[0]; + a_cvatom(k, 7) += rkc[2] * Fk[0]; + a_cvatom(k, 8) += rkc[2] * Fk[1]; + } + } + } + } + a_f(j, 0) += fxtmpj; + a_f(j, 1) += fytmpj; + a_f(j, 2) += fztmpj; + } + + a_f(i, 0) += fxtmpi; + a_f(i, 1) += fytmpi; + a_f(i, 2) += fztmpi; +} + +template +template +KOKKOS_INLINE_FUNCTION void +PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, + const int &ii) const +{ + EV_FLOAT ev; + this->template operator()(TagPairUF3ComputeFullA(), ii, ev); +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION void +PairUF3Kokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, + const F_FLOAT &fpair, const F_FLOAT &delx, const F_FLOAT &dely, + const F_FLOAT &delz) const +{ + + // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, + // and neither for Serial + + auto a_eatom = escatter.access(); + auto a_vatom = vscatter.access(); + auto a_cvatom = cvscatter.access(); + + if (eflag_atom) { + const E_FLOAT epairhalf = 0.5 * epair; + a_eatom[i] += epairhalf; + a_eatom[j] += epairhalf; + } + + if (vflag_either) { + const E_FLOAT v0 = delx * delx * fpair; + const E_FLOAT v1 = dely * dely * fpair; + const E_FLOAT v2 = delz * delz * fpair; + const E_FLOAT v3 = delx * dely * fpair; + const E_FLOAT v4 = delx * delz * fpair; + const E_FLOAT v5 = dely * delz * fpair; + + if (vflag_global) { + ev.v[0] += v0; + ev.v[1] += v1; + ev.v[2] += v2; + ev.v[3] += v3; + ev.v[4] += v4; + ev.v[5] += v5; + } + + if (vflag_atom) { + a_vatom(i, 0) += 0.5 * v0; + a_vatom(i, 1) += 0.5 * v1; + a_vatom(i, 2) += 0.5 * v2; + a_vatom(i, 3) += 0.5 * v3; + a_vatom(i, 4) += 0.5 * v4; + a_vatom(i, 5) += 0.5 * v5; + + a_vatom(j, 0) += 0.5 * v0; + a_vatom(j, 1) += 0.5 * v1; + a_vatom(j, 2) += 0.5 * v2; + a_vatom(j, 3) += 0.5 * v3; + a_vatom(j, 4) += 0.5 * v4; + a_vatom(j, 5) += 0.5 * v5; + } + + if (cvflag_atom) { + a_cvatom(i, 0) += 0.5 * v0; + a_cvatom(i, 1) += 0.5 * v1; + a_cvatom(i, 2) += 0.5 * v2; + a_cvatom(i, 3) += 0.5 * v3; + a_cvatom(i, 4) += 0.5 * v4; + a_cvatom(i, 5) += 0.5 * v5; + a_cvatom(i, 6) += 0.5 * v3; + a_cvatom(i, 7) += 0.5 * v4; + a_cvatom(i, 8) += 0.5 * v5; + a_cvatom(j, 0) += 0.5 * v0; + a_cvatom(j, 1) += 0.5 * v1; + a_cvatom(j, 2) += 0.5 * v2; + a_cvatom(j, 3) += 0.5 * v3; + a_cvatom(j, 4) += 0.5 * v4; + a_cvatom(j, 5) += 0.5 * v5; + a_cvatom(j, 6) += 0.5 * v3; + a_cvatom(j, 7) += 0.5 * v4; + a_cvatom(j, 8) += 0.5 * v5; + } + } +} + +/* ---------------------------------------------------------------------- + tally eng_vdwl and virial into global and 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 + ------------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION void +PairUF3Kokkos::ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k, + const F_FLOAT &evdwl, const F_FLOAT &ecoul, F_FLOAT *fj, + F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const +{ + F_FLOAT epairthird, v[6]; + + // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, + // and neither for Serial + + auto a_eatom = escatter.access(); + auto a_vatom = vscatter.access(); + + if (eflag_atom) { + epairthird = THIRD * (evdwl + ecoul); + a_eatom[i] += epairthird; + a_eatom[j] += epairthird; + a_eatom[k] += epairthird; + } + + if (vflag_either) { + v[0] = drji[0] * fj[0] + drki[0] * fk[0]; + v[1] = drji[1] * fj[1] + drki[1] * fk[1]; + v[2] = drji[2] * fj[2] + drki[2] * fk[2]; + v[3] = drji[0] * fj[1] + drki[0] * fk[1]; + v[4] = drji[0] * fj[2] + drki[0] * fk[2]; + v[5] = drji[1] * fj[2] + drki[1] * fk[2]; + + if (vflag_global) { + ev.v[0] += v[0]; + ev.v[1] += v[1]; + ev.v[2] += v[2]; + ev.v[3] += v[3]; + ev.v[4] += v[4]; + ev.v[5] += v[5]; + } + + if (vflag_atom) { + a_vatom(i, 0) += THIRD * v[0]; + a_vatom(i, 1) += THIRD * v[1]; + a_vatom(i, 2) += THIRD * v[2]; + a_vatom(i, 3) += THIRD * v[3]; + a_vatom(i, 4) += THIRD * v[4]; + a_vatom(i, 5) += THIRD * v[5]; + + a_vatom(j, 0) += THIRD * v[0]; + a_vatom(j, 1) += THIRD * v[1]; + a_vatom(j, 2) += THIRD * v[2]; + a_vatom(j, 3) += THIRD * v[3]; + a_vatom(j, 4) += THIRD * v[4]; + a_vatom(j, 5) += THIRD * v[5]; + + a_vatom(k, 0) += THIRD * v[0]; + a_vatom(k, 1) += THIRD * v[1]; + a_vatom(k, 2) += THIRD * v[2]; + a_vatom(k, 3) += THIRD * v[3]; + a_vatom(k, 4) += THIRD * v[4]; + a_vatom(k, 5) += THIRD * v[5]; + } + } +} + +/* ---------------------------------------------------------------------- + tally eng_vdwl and virial into global and 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 + ------------------------------------------------------------------------- */ + +template +template +void PairUF3Kokkos::copy_2d(V &d, T **h, int m, int n) +{ + Kokkos::View tmp("pair::tmp", m, n); //Create tmp view(array) on + //device memory + + //auto h_view = Kokkos::create_mirror_view(tmp); + auto h_view = Kokkos::create_mirror(tmp); //Create a mirror of the device + //view(array) tmp, as deep_copy is only possible for mirror views + + for (int i = 0; i < m; i++) { + for (int j = 0; j < n; j++) { + h_view(i, j) = h[i][j]; //fill mirror + } + //views with data from normal array 'h' which always lives on host memory + } + + Kokkos::deep_copy(tmp, h_view); //Deepcopy data from h_view(host) to tmp(device) + + d = tmp; +} + +template +template +void PairUF3Kokkos::copy_3d(V &d, T ***h, int m, int n, int o) +{ + Kokkos::View tmp("pair::tmp", m, n, o); //Create tmp view(array) on + //device memory + + //auto h_view = Kokkos::create_mirror_view(tmp); //create_mirror always copies + //the data. create_mirror_view only copies data if the host cannot access the + //data + auto h_view = Kokkos::create_mirror(tmp); //Create a mirror of the device + //view(array) tmp, as deep_copy is only possible for mirror views + for (int i = 0; i < m; i++) { + for (int j = 0; j < n; j++) { + for (int k = 0; k < o; k++) { h_view(i, j, k) = h[i][j][k]; } //fill mirror + //views with data from normal array 'h' which always lives on host memory + } + } + + Kokkos::deep_copy(tmp, h_view); //Deepcopy data from h_view(host) to tmp(device) + + d = tmp; +} + +template +std::vector PairUF3Kokkos::get_constants(double *knots, double coefficient) +{ + + std::vector constants(16); + + constants[0] = coefficient * + (-cube(knots[0]) / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants[1] = coefficient * + (3 * square(knots[0]) / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants[2] = coefficient * + (-3 * knots[0] / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants[3] = coefficient * + (1 / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants[4] = coefficient * + (square(knots[1]) * knots[4] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + square(knots[0]) * knots[2] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + + knots[0] * knots[1] * knots[3] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); + constants[5] = coefficient * + (-square(knots[1]) / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + 2 * knots[1] * knots[4] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + square(knots[0]) / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - + 2 * knots[0] * knots[2] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - + knots[0] * knots[1] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) - + knots[0] * knots[3] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) - + knots[1] * knots[3] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); + constants[6] = coefficient * + (2 * knots[1] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + knots[4] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + 2 * knots[0] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + + knots[2] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + + knots[0] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) + + knots[1] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) + + knots[3] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); + constants[7] = coefficient * + (-1 / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + 1 / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - + 1 / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); + constants[8] = coefficient * + (-knots[0] * square(knots[3]) / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - + knots[1] * knots[3] * knots[4] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - + knots[2] * square(knots[4]) / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); + constants[9] = coefficient * + (2 * knots[0] * knots[3] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + + square(knots[3]) / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + + knots[1] * knots[3] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + + knots[1] * knots[4] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + + knots[3] * knots[4] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + + 2 * knots[2] * knots[4] / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4])) + + square(knots[4]) / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); + constants[10] = coefficient * + (-knots[0] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - + 2 * knots[3] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - + knots[1] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - + knots[3] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - + knots[4] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - + knots[2] / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4])) - + 2 * knots[4] / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); + constants[11] = coefficient * + (1 / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + + 1 / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + + 1 / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); + constants[12] = coefficient * + (cube(knots[4]) / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); + constants[13] = coefficient * + (-3 * square(knots[4]) / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); + constants[14] = coefficient * + (3 * knots[4] / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); + constants[15] = coefficient * + (-1 / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); + + return constants; +} + +template +std::vector PairUF3Kokkos::get_dnconstants(double *knots, double coefficient) +{ + std::vector constants(9); + + constants[0] = coefficient * + (square(knots[0]) / + (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + constants[1] = coefficient * + (-2 * knots[0] / + (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + constants[2] = coefficient * + (1 / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + constants[3] = coefficient * + (-knots[1] * knots[3] / + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + knots[0] * knots[2] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); + constants[4] = coefficient * + (knots[1] / + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + knots[3] / + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + knots[0] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])) + + knots[2] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); + constants[5] = coefficient * + (-1 / (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + 1 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); + constants[6] = coefficient * + (square(knots[3]) / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); + constants[7] = coefficient * + (-2 * knots[3] / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); + constants[8] = coefficient * + (1 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); + + return constants; +} + +template +double PairUF3Kokkos::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, double &fforce) +{ + double value = 0.0; + double r = sqrt(rsq); + int interaction_id = map2b(itype, jtype); + int start_index = 3; + while (r > d_n2b_knot(interaction_id, start_index + 1)) start_index++; + + if (r < d_cutsq(itype, jtype)) { + F_FLOAT r_values[4]; + r_values[0] = 1; + r_values[1] = r; + r_values[2] = r_values[1] * r_values[1]; + r_values[3] = r_values[2] * r_values[1]; + + // Calculate energy + value = constants_2b(interaction_id, start_index, 0); + value += r_values[1] * constants_2b(interaction_id, start_index, 1); + value += r_values[2] * constants_2b(interaction_id, start_index, 2); + value += r_values[3] * constants_2b(interaction_id, start_index, 3); + value += constants_2b(interaction_id, start_index - 1, 4); + value += r_values[1] * constants_2b(interaction_id, start_index - 1, 5); + value += r_values[2] * constants_2b(interaction_id, start_index - 1, 6); + value += r_values[3] * constants_2b(interaction_id, start_index - 1, 7); + value += constants_2b(interaction_id, start_index - 2, 8); + value += r_values[1] * constants_2b(interaction_id, start_index - 2, 9); + value += r_values[2] * constants_2b(interaction_id, start_index - 2, 10); + value += r_values[3] * constants_2b(interaction_id, start_index - 2, 11); + value += constants_2b(interaction_id, start_index - 3, 12); + value += r_values[1] * constants_2b(interaction_id, start_index - 3, 13); + value += r_values[2] * constants_2b(interaction_id, start_index - 3, 14); + value += r_values[3] * constants_2b(interaction_id, start_index - 3, 15); + + // Calculate force + fforce = dnconstants_2b(interaction_id, start_index - 1, 0); + fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 1, 1); + fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 1, 2); + fforce += dnconstants_2b(interaction_id, start_index - 2, 3); + fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 2, 4); + fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 2, 5); + fforce += dnconstants_2b(interaction_id, start_index - 3, 6); + fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 3, 7); + fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 3, 8); + } + + return factor_lj * value; +} + +namespace LAMMPS_NS { +template class PairUF3Kokkos; +#ifdef KOKKOS_ENABLE_CUDA +template class PairUF3Kokkos; +#endif +} // namespace LAMMPS_NS diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h new file mode 100644 index 0000000000..15c2832da1 --- /dev/null +++ b/src/KOKKOS/pair_uf3_kokkos.h @@ -0,0 +1,187 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Ajinkya Hire (Univ. of Florida), + Hendrik Kraß (Univ. of Constance), + Matthias Rupp (Luxembourg Institute of Science and Technology), + Richard Hennig (Univ of Florida) +---------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(uf3/kk,PairUF3Kokkos) +PairStyle(uf3/kk/device,PairUF3Kokkos) +// clang-format on +#else + +#ifndef LMP_PAIR_UF3_KOKKOS_H +#define LMP_PAIR_UF3_KOKKOS_H + +#include "kokkos.h" +#include "pair_kokkos.h" +#include "pair_uf3.h" + +template struct TagPairUF3ComputeFullA {}; +struct TagPairUF3ComputeShortNeigh {}; + +namespace LAMMPS_NS { + +template class PairUF3Kokkos : public PairUF3 { + public: + PairUF3Kokkos(class LAMMPS *); + ~PairUF3Kokkos() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void allocate(); + void init_style() override; + void init_list(int, class NeighList *) override; // needed for ptr to full neigh list + double init_one(int, int) override; // needed for cutoff radius for neighbour list + double single(int, int, int, int, double, double, double, double &) override; + + template void copy_2d(V &d, T **h, int m, int n); + template void copy_3d(V &d, T ***h, int m, int n, int o); + + template + KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA, const int &, + EV_FLOAT &) const; + + template + KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA, + const int &) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairUF3ComputeShortNeigh, const int &) const; + + enum { EnabledNeighFlags = FULL }; + enum { COUL_FLAG = 0 }; + typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef EV_FLOAT value_type; + + protected: + typename AT::tdual_ffloat_2d k_cutsq;//Create a DualView, defination of tdual_ffloat_2d in kokkos_type.h + typename AT::t_ffloat_2d d_cutsq; //t_ffloat_2d = t_dev ==> Creates a new View d_cutsq + //the type of d_cutsq is decided by the Device(not host) type for the DualView k_cutsq + //Meaning the memory location of d_cutsq is the same as the Device(not host) memory location of + //k_cutsq + typedef Kokkos::DualView tdual_ffloat_3d; + typedef Kokkos::DualView tdual_ffloat_4d; + tdual_ffloat_3d k_cut_3b; + tdual_ffloat_4d k_min_cut_3b; + typename tdual_ffloat_3d::t_dev d_cut_3b; + typename tdual_ffloat_4d::t_dev d_min_cut_3b; + template void destroy_3d(TYPE data, typename TYPE::value_type*** &array); + template void destroy_4d(TYPE data, typename TYPE::value_type**** &array); + Kokkos::View /*d_cutsq,*/ d_cut_3b_list; + //Kokkos::View d_cut_3b; + + Kokkos::View d_coefficients_2b; + Kokkos::View d_dncoefficients_2b; + Kokkos::View d_n2b_knot; + Kokkos::View d_n2b_knot_spacings; + Kokkos::View map2b; + Kokkos::View constants; + Kokkos::View dnconstants; + Kokkos::View d_n3b_knot_matrix; + Kokkos::View d_coefficients_3b; + Kokkos::View d_dncoefficients_3b; + Kokkos::View d_n3b_knot_spacings; + Kokkos::View d_n3b_knot_matrix_spacings; + Kokkos::View map3b; + + Kokkos::View constants_2b; + Kokkos::View dnconstants_2b; + Kokkos::View constants_3b; + Kokkos::View dnconstants_3b; + + std::vector get_constants(double *knots, double coefficient); + std::vector get_dnconstants(double *knots, double coefficient); + + int coefficients_created = 0; + void create_coefficients(); + void create_3b_coefficients(); + void create_2b_coefficients(); + std::vector get_coefficients(const double *knots, const double coefficient) const; + std::vector get_dncoefficients(const double *knots, const double coefficient) const; + + template + void twobody(const int itype, const int jtype, const F_FLOAT r, F_FLOAT &evdwl, + F_FLOAT &fpair) const; + template + void threebody(const int itype, const int jtype, const int ktype, const F_FLOAT value_rij, + const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl3, + F_FLOAT (&fforce)[3]) const; + + template + KOKKOS_INLINE_FUNCTION void + ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, const F_FLOAT &fpair, + const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const; + + template + KOKKOS_INLINE_FUNCTION void ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k, + const F_FLOAT &evdwl, const F_FLOAT &ecoul, F_FLOAT *fj, + F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const; + + typename AT::t_x_array_randomread x; + typename AT::t_f_array f; + typename AT::t_tagint_1d tag; + typename AT::t_int_1d_randomread type; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; + + using ScatterFType = Kokkos::Experimental::ScatterView; + ScatterFType fscatter; + using ScatterVType = Kokkos::Experimental::ScatterView; + ScatterVType vscatter; + using ScatterCVType = Kokkos::Experimental::ScatterView; + ScatterCVType cvscatter; + using ScatterEType = Kokkos::Experimental::ScatterView; + ScatterEType escatter; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist; + typename AT::t_int_1d_randomread d_numneigh; + + int neighflag, newton_pair; + int nlocal, nall, eflag, vflag; + + int inum; + Kokkos::View d_neighbors_short; + Kokkos::View d_numneigh_short; + + friend void pair_virial_fdotr_compute(PairUF3Kokkos *); +}; + +KOKKOS_INLINE_FUNCTION int min(int i, int j) +{ + return i < j ? i : j; +} +KOKKOS_INLINE_FUNCTION int max(int i, int j) +{ + return i > j ? i : j; +} + +} // namespace LAMMPS_NS + +#endif +#endif + diff --git a/src/KOKKOS/pair_yukawa_colloid_kokkos.cpp b/src/KOKKOS/pair_yukawa_colloid_kokkos.cpp index 9303e0d435..1457e3439d 100644 --- a/src/KOKKOS/pair_yukawa_colloid_kokkos.cpp +++ b/src/KOKKOS/pair_yukawa_colloid_kokkos.cpp @@ -216,10 +216,8 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairYukawaColloidKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &i, const int &j, + const int &itype, const int &jtype) const { const F_FLOAT radi = radius[i]; const F_FLOAT radj = radius[j]; const F_FLOAT rr = sqrt(rsq); @@ -242,10 +240,8 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairYukawaColloidKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &i, const int &j, + const int &itype, const int &jtype) const { const F_FLOAT radi = radius[i]; const F_FLOAT radj = radius[j]; const F_FLOAT rr = sqrt(rsq); diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp index e51170e195..fda40c14b6 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.cpp +++ b/src/KOKKOS/pair_yukawa_kokkos.cpp @@ -215,10 +215,8 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairYukawaKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, + const int &itype, const int &jtype) const { const F_FLOAT rr = sqrt(rsq); // Fetch the params either off the stack or from some mapped memory? const F_FLOAT aa = STACKPARAMS ? m_params[itype][jtype].a @@ -241,10 +239,8 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairYukawaKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, + const int &itype, const int &jtype) const { const F_FLOAT rr = sqrt(rsq); const F_FLOAT aa = STACKPARAMS ? m_params[itype][jtype].a : params(itype,jtype).a; diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp index e2467ebe95..a91a6642e8 100644 --- a/src/KOKKOS/pair_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_zbl_kokkos.cpp @@ -184,9 +184,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairZBLKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT& rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r = sqrt(rsq); F_FLOAT fpair = dzbldr(r, itype, jtype); @@ -205,9 +203,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairZBLKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r = sqrt(rsq); F_FLOAT evdwl = e_zbl(r, itype, jtype); evdwl += d_sw5(itype,jtype); diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index 18b642967c..74d1ae1871 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -250,6 +250,7 @@ void PairSW::settings(int narg, char ** arg) // pair_coeff * * and can enable the single function. one_coeff = skip_threebody_flag ? 0 : 1; single_enable = skip_threebody_flag ? 1 : 0; + manybody_flag = skip_threebody_flag ? 0 : 1; iarg += 2; } else error->all(FLERR, "Illegal pair_style sw keyword: {}", arg[iarg]); } diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index 6fe0ac98b7..8807de18ad 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -171,7 +171,7 @@ void FixAtomSwap::options(int narg, char **arg) while (iarg < narg) { if (isalpha(arg[iarg][0])) break; if (nswaptypes >= atom->ntypes) error->all(FLERR, "Illegal fix atom/swap command"); - type_list[nswaptypes] = utils::numeric(FLERR, arg[iarg], false, lmp); + type_list[nswaptypes] = utils::expand_type_int(FLERR, arg[iarg], Atom::ATOM, lmp); nswaptypes++; iarg++; } diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp index bb3e725c96..94ec5a89bb 100644 --- a/src/MC/fix_bond_break.cpp +++ b/src/MC/fix_bond_break.cpp @@ -46,8 +46,8 @@ FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) : MPI_Comm_rank(world,&me); MPI_Comm_size(world,&nprocs); - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - if (nevery <= 0) error->all(FLERR,"Illegal fix bond/break command"); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + if (nevery <= 0) error->all(FLERR, "Illegal fix bond/break command"); force_reneighbor = 1; next_reneighbor = -1; @@ -56,8 +56,8 @@ FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) : global_freq = 1; extvector = 0; - btype = utils::inumeric(FLERR,arg[4],false,lmp); - cutoff = utils::numeric(FLERR,arg[5],false,lmp); + btype = utils::expand_type_int(FLERR, arg[4], Atom::BOND, lmp); + cutoff = utils::numeric(FLERR, arg[5], false, lmp); if (btype < 1 || btype > atom->nbondtypes) error->all(FLERR,"Invalid bond type in fix bond/break command"); diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp index 8922bde55f..589625cc16 100644 --- a/src/MC/fix_bond_create.cpp +++ b/src/MC/fix_bond_create.cpp @@ -59,10 +59,10 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) : global_freq = 1; extvector = 0; - iatomtype = utils::inumeric(FLERR,arg[4],false,lmp); - jatomtype = utils::inumeric(FLERR,arg[5],false,lmp); + iatomtype = utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp); + jatomtype = utils::expand_type_int(FLERR, arg[5], Atom::ATOM, lmp); double cutoff = utils::numeric(FLERR,arg[6],false,lmp); - btype = utils::inumeric(FLERR,arg[7],false,lmp); + btype = utils::expand_type_int(FLERR, arg[7], Atom::BOND, lmp); if (iatomtype < 1 || iatomtype > atom->ntypes || jatomtype < 1 || jatomtype > atom->ntypes) @@ -92,49 +92,49 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) : while (iarg < narg) { if (strcmp(arg[iarg],"iparam") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); - imaxbond = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - inewtype = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + imaxbond = utils::inumeric(FLERR, arg[iarg+1], false, lmp); + inewtype = utils::expand_type_int(FLERR, arg[iarg+2], Atom::ATOM, lmp); if (imaxbond < 0) error->all(FLERR,"Illegal fix bond/create command"); if (inewtype < 1 || inewtype > atom->ntypes) error->all(FLERR,"Invalid atom type in fix bond/create command"); iarg += 3; } else if (strcmp(arg[iarg],"jparam") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); - jmaxbond = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - jnewtype = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + jmaxbond = utils::inumeric(FLERR, arg[iarg+1], false, lmp); + jnewtype = utils::expand_type_int(FLERR, arg[iarg+2], Atom::ATOM, lmp); if (jmaxbond < 0) error->all(FLERR,"Illegal fix bond/create command"); if (jnewtype < 1 || jnewtype > atom->ntypes) error->all(FLERR,"Invalid atom type in fix bond/create command"); iarg += 3; } else if (strcmp(arg[iarg],"prob") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); - fraction = utils::numeric(FLERR,arg[iarg+1],false,lmp); - seed = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + fraction = utils::numeric(FLERR, arg[iarg+1], false, lmp); + seed = utils::inumeric(FLERR, arg[iarg+2], false, lmp); if (fraction < 0.0 || fraction > 1.0) error->all(FLERR,"Illegal fix bond/create command"); if (seed <= 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 3; } else if (strcmp(arg[iarg],"atype") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/create command"); - atype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + atype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ANGLE, lmp); if (atype < 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 2; } else if (strcmp(arg[iarg],"dtype") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/create command"); - dtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + dtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::DIHEDRAL, lmp); if (dtype < 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 2; } else if (strcmp(arg[iarg],"itype") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/create command"); - itype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + itype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::IMPROPER, lmp); if (itype < 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 2; } else if (strcmp(arg[iarg],"aconstrain") == 0 && strcmp(style,"bond/create/angle") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create/angle command"); - amin = utils::numeric(FLERR,arg[iarg+1],false,lmp); - amax = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + amin = utils::numeric(FLERR, arg[iarg+1], false, lmp); + amax = utils::inumeric(FLERR, arg[iarg+2], false, lmp); if (amin >= amax) error->all(FLERR,"Illegal fix bond/create/angle command"); if (amin < 0 || amin > 180) @@ -1430,4 +1430,3 @@ double FixBondCreate::memory_usage() bytes += (double)nmax * sizeof(double); return bytes; } - diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp index 4358513095..cd035781c8 100644 --- a/src/MC/fix_charge_regulation.cpp +++ b/src/MC/fix_charge_regulation.cpp @@ -97,8 +97,8 @@ FixChargeRegulation::FixChargeRegulation(LAMMPS *lmp, int narg, char **arg) : energy_stored = 0; // necessary to specify the free ion types - cation_type = utils::inumeric(FLERR, arg[3], false, lmp); - anion_type = utils::inumeric(FLERR, arg[4], false, lmp); + cation_type = utils::expand_type_int(FLERR, arg[3], Atom::ATOM, lmp); + anion_type = utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp); // set defaults and read optional arguments options(narg - 5, &arg[5]); @@ -1398,11 +1398,11 @@ void FixChargeRegulation::options(int narg, char **arg) { iarg += 2; } else if (strcmp(arg[iarg], "acid_type") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command"); - acid_type = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + acid_type = utils::expand_type_int(FLERR, arg[iarg + 1], Atom::ATOM, lmp); iarg += 2; } else if (strcmp(arg[iarg], "base_type") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command"); - base_type = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + base_type = utils::expand_type_int(FLERR, arg[iarg + 1], Atom::ATOM, lmp); iarg += 2; } else if (strcmp(arg[iarg], "pH") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command"); diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index bd7e46b3d1..e0f1cd243b 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -94,22 +94,22 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : // required args - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - nexchanges = utils::inumeric(FLERR,arg[4],false,lmp); - nmcmoves = utils::inumeric(FLERR,arg[5],false,lmp); - ngcmc_type = utils::inumeric(FLERR,arg[6],false,lmp); - seed = utils::inumeric(FLERR,arg[7],false,lmp); - reservoir_temperature = utils::numeric(FLERR,arg[8],false,lmp); - chemical_potential = utils::numeric(FLERR,arg[9],false,lmp); - displace = utils::numeric(FLERR,arg[10],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + nexchanges = utils::inumeric(FLERR, arg[4], false, lmp); + nmcmoves = utils::inumeric(FLERR, arg[5], false, lmp); + ngcmc_type = utils::expand_type_int(FLERR, arg[6], Atom::ATOM, lmp); + seed = utils::inumeric(FLERR, arg[7], false, lmp); + reservoir_temperature = utils::numeric(FLERR, arg[8], false, lmp); + chemical_potential = utils::numeric(FLERR, arg[9], false, lmp); + displace = utils::numeric(FLERR, arg[10], false, lmp); - if (nevery <= 0) error->all(FLERR,"Illegal fix gcmc command"); - if (nexchanges < 0) error->all(FLERR,"Illegal fix gcmc command"); - if (nmcmoves < 0) error->all(FLERR,"Illegal fix gcmc command"); - if (seed <= 0) error->all(FLERR,"Illegal fix gcmc command"); + if (nevery <= 0) error->all(FLERR, "Illegal fix gcmc command"); + if (nexchanges < 0) error->all(FLERR, "Illegal fix gcmc command"); + if (nmcmoves < 0) error->all(FLERR, "Illegal fix gcmc command"); + if (seed <= 0) error->all(FLERR, "Illegal fix gcmc command"); if (reservoir_temperature < 0.0) - error->all(FLERR,"Illegal fix gcmc command"); - if (displace < 0.0) error->all(FLERR,"Illegal fix gcmc command"); + error->all(FLERR, "Illegal fix gcmc command"); + if (displace < 0.0) error->all(FLERR, "Illegal fix gcmc command"); // read options from end of input line @@ -359,7 +359,7 @@ void FixGCMC::options(int narg, char **arg) ngrouptypesmax*sizeof(char *), "fix_gcmc:grouptypestrings"); } - grouptypes[ngrouptypes] = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + grouptypes[ngrouptypes] = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); grouptypestrings[ngrouptypes] = utils::strdup(arg[iarg+2]); ngrouptypes++; iarg += 3; @@ -2233,7 +2233,8 @@ void FixGCMC::attempt_molecule_insertion_full() } /* ---------------------------------------------------------------------- - compute particle's interaction energy with the rest of the system + compute particle's interaction energy with the rest of the system by + looping over all atoms in the sub-domain including ghosts. ------------------------------------------------------------------------- */ double FixGCMC::energy(int i, int itype, tagint imolecule, double *coord) diff --git a/src/MC/fix_mol_swap.cpp b/src/MC/fix_mol_swap.cpp index f496d4a9c5..de408df204 100644 --- a/src/MC/fix_mol_swap.cpp +++ b/src/MC/fix_mol_swap.cpp @@ -56,10 +56,10 @@ FixMolSwap::FixMolSwap(LAMMPS *lmp, int narg, char **arg) : // parse args - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - ncycles = utils::inumeric(FLERR,arg[4],false,lmp); - itype = utils::inumeric(FLERR,arg[5],false,lmp); - jtype = utils::inumeric(FLERR,arg[6],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + ncycles = utils::inumeric(FLERR, arg[4], false, lmp); + itype = utils::expand_type_int(FLERR, arg[5], Atom::ATOM, lmp); + jtype = utils::expand_type_int(FLERR, arg[6], Atom::ATOM, lmp); seed = utils::inumeric(FLERR,arg[7],false,lmp); double temperature = utils::numeric(FLERR,arg[8],false,lmp); diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index 9871dc8f60..2c76050430 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -77,11 +77,11 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) : // required args - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - ninsertions = utils::inumeric(FLERR,arg[4],false,lmp); - nwidom_type = utils::inumeric(FLERR,arg[5],false,lmp); - seed = utils::inumeric(FLERR,arg[6],false,lmp); - insertion_temperature = utils::numeric(FLERR,arg[7],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + ninsertions = utils::inumeric(FLERR, arg[4], false, lmp); + nwidom_type = utils::expand_type_int(FLERR, arg[5], Atom::ATOM, lmp); + seed = utils::inumeric(FLERR, arg[6], false, lmp); + insertion_temperature = utils::numeric(FLERR, arg[7], false, lmp); if (nevery <= 0) error->all(FLERR,"Invalid fix widom every argument: {}", nevery); if (ninsertions < 0) error->all(FLERR,"Invalid fix widom insertions argument: {}", ninsertions); @@ -973,7 +973,8 @@ void FixWidom::attempt_molecule_insertion_full() } /* ---------------------------------------------------------------------- - compute particle's interaction energy with the rest of the system + compute particle's interaction energy with the rest of the system by + looping over all atoms in the sub-domain including ghosts. ------------------------------------------------------------------------- */ double FixWidom::energy(int i, int itype, tagint imolecule, double *coord) diff --git a/src/ML-IAP/mliap_descriptor_ace.cpp b/src/ML-IAP/mliap_descriptor_ace.cpp index aa30ac3f81..fd059b822b 100644 --- a/src/ML-IAP/mliap_descriptor_ace.cpp +++ b/src/ML-IAP/mliap_descriptor_ace.cpp @@ -136,7 +136,6 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data) int nei = 0; int jtmp = 0; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { - int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; nei = nei + jtmp; if (jtmp > max_jnum) { max_jnum = jtmp; } @@ -144,7 +143,6 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data) for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - const int ielemx = data->ielems[ii]; const int jnum = data->numneighs[ii]; delete acemlimpl->ace; @@ -184,7 +182,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data) int nei = 0; int jtmp = 0; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { - int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; nei = nei + jtmp; if (jtmp > max_jnum) { max_jnum = jtmp; } @@ -193,7 +190,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data) // BEGIN force loop for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - const int ielem = data->ielems[ii]; delete acemlimpl->ace; acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set); acemlimpl->ace->compute_projections = 1; @@ -268,7 +264,6 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data) int nei = 0; int jtmp = 0; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { - int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; nei = nei + jtmp; if (jtmp > max_jnum) { max_jnum = jtmp; } @@ -276,7 +271,6 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data) for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - const int ielem = data->ielems[ii]; delete acemlimpl->ace; acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set); acemlimpl->ace->compute_projections = 1; @@ -327,14 +321,12 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) int nei = 0; int jtmp = 0; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { - int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; nei = nei + jtmp; if (jtmp > max_jnum) { max_jnum = jtmp; } } for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - const int ielem = data->ielems[ii]; delete acemlimpl->ace; acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set); acemlimpl->ace->compute_projections = 1; @@ -349,7 +341,6 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) } } - const int *const jlist = data->lmp_firstneigh[ii]; const int jnum = data->numneighs[ii]; acemlimpl->ace->resize_neighbours_cache(jnum); acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], @@ -363,11 +354,6 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) ij = ij0; for (int jj = 0; jj < data->numneighs[ii]; jj++) { - const int jt = data->jatoms[ij]; - - const int j = jlist[jj]; - int yoffset = ndescriptors; - int zoffset = ndescriptors * 2; for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) { DOUBLE_TYPE fx_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 0); DOUBLE_TYPE fy_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 1); diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp new file mode 100644 index 0000000000..dde7dc7ef7 --- /dev/null +++ b/src/ML-POD/compute_pod_atom.cpp @@ -0,0 +1,277 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_pod_atom.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + +#include + +#include "eapod.h" + +using namespace LAMMPS_NS; + +enum { SCALAR, VECTOR, ARRAY }; + +ComputePODAtom::ComputePODAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr), + rij(nullptr), elements(nullptr), map(nullptr) +{ + int nargmin = 6; + + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); + if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); + + std::string pod_file = std::string(arg[3]); // pod input file + std::string coeff_file = std::string(arg[4]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file); + + int ntypes = atom->ntypes; + memory->create(map, ntypes + 1, "compute_pod_global:map"); + map_element2type(narg - 5, arg + 5, podptr->nelements); + + cutmax = podptr->rcut; + + nmax = 0; + nijmax = 0; + pod = nullptr; + elements = nullptr; + + size_peratom_cols = podptr->Mdesc * podptr->nClusters; + peratom_flag = 1; +} + +/* ---------------------------------------------------------------------- */ + +ComputePODAtom::~ComputePODAtom() +{ + memory->destroy(map); + memory->destroy(pod); + delete podptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODAtom::init() +{ + if (force->pair == nullptr) + error->all(FLERR,"Compute pod requires a pair style be defined"); + + if (cutmax > force->pair->cutforce) + error->all(FLERR,"Compute pod cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + + if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute pod"); +} + + +/* ---------------------------------------------------------------------- */ + +void ComputePODAtom::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODAtom::compute_peratom() +{ + invoked_peratom = update->ntimestep; + + // grow pod array if necessary + + if (atom->natoms > nmax) { + memory->destroy(pod); + nmax = atom->natoms; + int numdesc = podptr->Mdesc * podptr->nClusters; + memory->create(pod, nmax, numdesc,"sna/atom:sna"); + array_atom = pod; + } + + for (int i = 0; i < atom->natoms; i++) + for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) { + pod[i][icoeff] = 0.0; + } + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + double **x = atom->x; + int **firstneigh = list->firstneigh; + int *numneigh = list->numneigh; + int *type = atom->type; + int *ilist = list->ilist; + int inum = list->inum; + int nClusters = podptr->nClusters; + int Mdesc = podptr->Mdesc; + double rcutsq = podptr->rcut*podptr->rcut; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + int jnum = numneigh[i]; + + // allocate temporary memory + if (nijmax < jnum) { + nijmax = MAX(nijmax, jnum); + podptr->free_temp_memory(); + podptr->allocate_temp_memory(nijmax); + } + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; + ti = &podptr->tmpint[2*nijmax]; + tj = &podptr->tmpint[3*nijmax]; + + // get neighbor list for atom i + lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); + + if (nij > 0) { + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int k = 0; k < nClusters; k++) + for (int m = 0; m < Mdesc; m++) { + int mk = m + Mdesc*k; + pod[i][mk] = pd[k]*bd[m]; + // for (int n=0; n 1e-20) { + rij[nij * 3 + 0] = delx; + rij[nij * 3 + 1] = dely; + rij[nij * 3 + 2] = delz; + ai[nij] = atomid[gi]-1; + aj[nij] = atomid[gj]-1; + ti[nij] = itype; + tj[nij] = map[atomtypes[gj]] + 1; + nij++; + } + } +} + +void ComputePODAtom::map_element2type(int narg, char **arg, int nelements) +{ + int i,j; + const int ntypes = atom->ntypes; + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + // nelements = # of unique elements + // elements = list of element names + + if (narg != ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); + + if (elements) { + for (i = 0; i < nelements; i++) delete[] elements[i]; + delete[] elements; + } + elements = new char*[ntypes]; + for (i = 0; i < ntypes; i++) elements[i] = nullptr; + + nelements = 0; + map[0] = -1; + for (i = 1; i <= narg; i++) { + std::string entry = arg[i-1]; + if (entry == "NULL") { + map[i] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (entry == elements[j]) break; + map[i] = j; + if (j == nelements) { + elements[j] = utils::strdup(entry); + nelements++; + } + } +} diff --git a/src/ML-POD/compute_pod_atom.h b/src/ML-POD/compute_pod_atom.h new file mode 100644 index 0000000000..d2f8a9b993 --- /dev/null +++ b/src/ML-POD/compute_pod_atom.h @@ -0,0 +1,61 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(pod/atom,ComputePODAtom); +// clang-format on +#else + +#ifndef LMP_COMPUTE_POD_ATOM_H +#define LMP_COMPUTE_POD_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputePODAtom : public Compute { + public: + ComputePODAtom(class LAMMPS *, int, char **); + ~ComputePODAtom() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + double memory_usage() override; + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, + int *numneigh, double rcutsq, int i); + void map_element2type(int narg, char **arg, int nelements); + + private: + class NeighList *list; + class EAPOD *podptr; + double **pod; + double cutmax; + int nmax; + int nij; + int nijmax; + + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) + char **elements; + int *map; + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp new file mode 100644 index 0000000000..14b70a5a90 --- /dev/null +++ b/src/ML-POD/compute_pod_global.cpp @@ -0,0 +1,283 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_pod_global.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + +#include + +#include "eapod.h" + +using namespace LAMMPS_NS; + +enum { SCALAR, VECTOR, ARRAY }; + +ComputePODGlobal::ComputePODGlobal(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr), + rij(nullptr), elements(nullptr), map(nullptr), ai(nullptr), aj(nullptr), ti(nullptr), + tj(nullptr) +{ + array_flag = 1; + extarray = 0; + + int nargmin = 6; + + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); + if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); + + std::string pod_file = std::string(arg[3]); // pod input file + std::string coeff_file = std::string(arg[4]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file); + + int ntypes = atom->ntypes; + memory->create(map, ntypes + 1, "compute_pod_global:map"); + map_element2type(narg - 5, arg + 5, podptr->nelements); + + size_array_rows = 1 + 3*atom->natoms; + size_array_cols = podptr->nCoeffAll; + cutmax = podptr->rcut; + + nijmax = 0; + pod = nullptr; + elements = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +ComputePODGlobal::~ComputePODGlobal() +{ + memory->destroy(map); + memory->destroy(pod); + delete podptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODGlobal::init() +{ + if (force->pair == nullptr) + error->all(FLERR,"Compute pod requires a pair style be defined"); + + if (cutmax > force->pair->cutforce) + error->all(FLERR,"Compute pod cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + + if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute pod"); + + // allocate memory for global array + memory->create(pod,size_array_rows,size_array_cols, + "compute_pod_global:pod"); + array = pod; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODGlobal::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODGlobal::compute_array() +{ + // int ntotal = atom->nlocal + atom->nghost; + invoked_peratom = update->ntimestep; + + // clear global array + + for (int irow = 0; irow < size_array_rows; irow++) + for (int icoeff = 0; icoeff < size_array_cols; icoeff++) + pod[irow][icoeff] = 0.0; + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + double **x = atom->x; + int **firstneigh = list->firstneigh; + int *numneigh = list->numneigh; + int *type = atom->type; + int *ilist = list->ilist; + int inum = list->inum; + int nClusters = podptr->nClusters; + int Mdesc = podptr->Mdesc; + int nCoeffPerElement = podptr->nCoeffPerElement; + + double rcutsq = podptr->rcut*podptr->rcut; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + int jnum = numneigh[i]; + + // allocate temporary memory + if (nijmax < jnum) { + nijmax = MAX(nijmax, jnum); + podptr->free_temp_memory(); + podptr->allocate_temp_memory(nijmax); + } + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; + ti = &podptr->tmpint[2*nijmax]; + tj = &podptr->tmpint[3*nijmax]; + + // get neighbor list for atom i + lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); + + if (nij > 0) { + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij); + + pod[0][nCoeffPerElement*(ti[0]-1)] += 1.0; // one-body descriptor + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + + for (int j = 0; j < nClusters; j++) { + for (int m=0; m 1e-20) { + rij[nij * 3 + 0] = delx; + rij[nij * 3 + 1] = dely; + rij[nij * 3 + 2] = delz; + ai[nij] = atomid[gi]-1; + aj[nij] = atomid[gj]-1; + ti[nij] = itype; + tj[nij] = map[atomtypes[gj]] + 1; + nij++; + } + } +} + +void ComputePODGlobal::map_element2type(int narg, char **arg, int nelements) +{ + int i,j; + const int ntypes = atom->ntypes; + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + // nelements = # of unique elements + // elements = list of element names + + if (narg != ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); + + if (elements) { + for (i = 0; i < nelements; i++) delete[] elements[i]; + delete[] elements; + } + elements = new char*[ntypes]; + for (i = 0; i < ntypes; i++) elements[i] = nullptr; + + nelements = 0; + map[0] = -1; + for (i = 1; i <= narg; i++) { + std::string entry = arg[i-1]; + if (entry == "NULL") { + map[i] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (entry == elements[j]) break; + map[i] = j; + if (j == nelements) { + elements[j] = utils::strdup(entry); + nelements++; + } + } +} diff --git a/src/ML-POD/compute_pod_global.h b/src/ML-POD/compute_pod_global.h new file mode 100644 index 0000000000..b637be59d9 --- /dev/null +++ b/src/ML-POD/compute_pod_global.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(pod/global,ComputePODGlobal); +// clang-format on +#else + +#ifndef LMP_COMPUTE_POD_GLOBAL_H +#define LMP_COMPUTE_POD_GLOBAL_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputePODGlobal : public Compute { + public: + ComputePODGlobal(class LAMMPS *, int, char **); + ~ComputePODGlobal() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_array() override; + double memory_usage() override; + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, + int *numneigh, double rcutsq, int i); + void map_element2type(int narg, char **arg, int nelements); + + private: + class NeighList *list; + class EAPOD *podptr; + double **pod; + double cutmax; + int nij; + int nijmax; + + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) + char **elements; + int *map; + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp new file mode 100644 index 0000000000..2d2c89fd4d --- /dev/null +++ b/src/ML-POD/compute_pod_local.cpp @@ -0,0 +1,280 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_pod_local.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + +#include + +#include "eapod.h" + +using namespace LAMMPS_NS; + +enum { SCALAR, VECTOR, ARRAY }; + +ComputePODLocal::ComputePODLocal(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr), + rij(nullptr), elements(nullptr), map(nullptr), ai(nullptr), aj(nullptr), ti(nullptr), + tj(nullptr) +{ + array_flag = 1; + extarray = 0; + + int nargmin = 6; + + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); + if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); + + std::string pod_file = std::string(arg[3]); // pod input file + std::string coeff_file = std::string(arg[4]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file); + + int ntypes = atom->ntypes; + memory->create(map, ntypes + 1, "compute_pod_local:map"); + + map_element2type(narg - 5, arg + 5, podptr->nelements); + + int numdesc = podptr->Mdesc * podptr->nClusters; + size_array_rows = 1 + 3*atom->natoms; + size_array_cols = atom->natoms*numdesc; + cutmax = podptr->rcut; + + nijmax = 0; + pod = nullptr; + elements = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +ComputePODLocal::~ComputePODLocal() +{ + memory->destroy(map); + memory->destroy(pod); + delete podptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODLocal::init() +{ + if (force->pair == nullptr) + error->all(FLERR,"Compute pod requires a pair style be defined"); + + if (cutmax > force->pair->cutforce) + error->all(FLERR,"Compute pod cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + + if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute pod"); + + // allocate memory for global array + memory->create(pod,size_array_rows,size_array_cols, + "compute_pod_local:pod"); + array = pod; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODLocal::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODLocal::compute_array() +{ + // int ntotal = atom->nlocal + atom->nghost; + invoked_peratom = update->ntimestep; + + // clear global array + + for (int irow = 0; irow < size_array_rows; irow++) + for (int icoeff = 0; icoeff < size_array_cols; icoeff++) + pod[irow][icoeff] = 0.0; + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + double **x = atom->x; + int **firstneigh = list->firstneigh; + int *numneigh = list->numneigh; + int *type = atom->type; + int *ilist = list->ilist; + int inum = list->inum; + int nClusters = podptr->nClusters; + int Mdesc = podptr->Mdesc; + + double rcutsq = podptr->rcut*podptr->rcut; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + int jnum = numneigh[i]; + + // allocate temporary memory + if (nijmax < jnum) { + nijmax = MAX(nijmax, jnum); + podptr->free_temp_memory(); + podptr->allocate_temp_memory(nijmax); + } + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; + ti = &podptr->tmpint[2*nijmax]; + tj = &podptr->tmpint[3*nijmax]; + + // get neighbor list for atom i + lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); + + if (nij > 0) { + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int k = 0; k < nClusters; k++) + for (int m = 0; m < Mdesc; m++) { + int imk = m + Mdesc*k + Mdesc*nClusters*i; + pod[0][imk] = pd[k]*bd[m]; + for (int n=0; n 1e-20) { + rij[nij * 3 + 0] = delx; + rij[nij * 3 + 1] = dely; + rij[nij * 3 + 2] = delz; + ai[nij] = atomid[gi]-1; + aj[nij] = atomid[gj]-1; + ti[nij] = itype; + tj[nij] = map[atomtypes[gj]] + 1; + nij++; + } + } +} + +void ComputePODLocal::map_element2type(int narg, char **arg, int nelements) +{ + int i,j; + const int ntypes = atom->ntypes; + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + // nelements = # of unique elements + // elements = list of element names + + if (narg != ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); + + if (elements) { + for (i = 0; i < nelements; i++) delete[] elements[i]; + delete[] elements; + } + elements = new char*[ntypes]; + for (i = 0; i < ntypes; i++) elements[i] = nullptr; + + nelements = 0; + map[0] = -1; + for (i = 1; i <= narg; i++) { + std::string entry = arg[i-1]; + if (entry == "NULL") { + map[i] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (entry == elements[j]) break; + map[i] = j; + if (j == nelements) { + elements[j] = utils::strdup(entry); + nelements++; + } + } +} diff --git a/src/ML-POD/compute_pod_local.h b/src/ML-POD/compute_pod_local.h new file mode 100644 index 0000000000..3d8137271a --- /dev/null +++ b/src/ML-POD/compute_pod_local.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(pod/local,ComputePODLocal); +// clang-format on +#else + +#ifndef LMP_COMPUTE_POD_LOCAL_H +#define LMP_COMPUTE_POD_LOCAL_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputePODLocal : public Compute { + public: + ComputePODLocal(class LAMMPS *, int, char **); + ~ComputePODLocal() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_array() override; + double memory_usage() override; + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, + int *numneigh, double rcutsq, int i); + void map_element2type(int narg, char **arg, int nelements); + + private: + class NeighList *list; + class EAPOD *podptr; + double **pod; + double cutmax; + int nij; + int nijmax; + + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) + char **elements; + int *map; + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp new file mode 100644 index 0000000000..4ab6e23393 --- /dev/null +++ b/src/ML-POD/compute_podd_atom.cpp @@ -0,0 +1,282 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_podd_atom.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + +#include + +#include "eapod.h" + +using namespace LAMMPS_NS; + +enum { SCALAR, VECTOR, ARRAY }; + +ComputePODDAtom::ComputePODDAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr), + rij(nullptr), elements(nullptr), map(nullptr), ai(nullptr), aj(nullptr), ti(nullptr), + tj(nullptr) +{ + int nargmin = 6; + + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); + if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); + + std::string pod_file = std::string(arg[3]); // pod input file + std::string coeff_file = std::string(arg[4]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file); + + int ntypes = atom->ntypes; + memory->create(map, ntypes + 1, "compute_pod_global:map"); + map_element2type(narg - 5, arg + 5, podptr->nelements); + + cutmax = podptr->rcut; + + nmax = 0; + nijmax = 0; + pod = nullptr; + elements = nullptr; + + if (((((MAXBIGINT*3.0)*atom->natoms)*podptr->nClusters)*podptr->Mdesc) > (MAXSMALLINT*1.0)) + error->all(FLERR, "Per-atom data too large"); + size_peratom_cols = 3 * atom->natoms * podptr->Mdesc * podptr->nClusters; + peratom_flag = 1; +} + +/* ---------------------------------------------------------------------- */ + +ComputePODDAtom::~ComputePODDAtom() +{ + memory->destroy(map); + memory->destroy(pod); + delete podptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODDAtom::init() +{ + if (force->pair == nullptr) + error->all(FLERR,"Compute pod requires a pair style be defined"); + + if (cutmax > force->pair->cutforce) + error->all(FLERR,"Compute pod cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + + if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute pod"); +} + + +/* ---------------------------------------------------------------------- */ + +void ComputePODDAtom::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODDAtom::compute_peratom() +{ + invoked_peratom = update->ntimestep; + + // grow pod array if necessary + + if (atom->natoms > nmax) { + memory->destroy(pod); + nmax = atom->natoms; + if (((((MAXBIGINT*3.0)*atom->natoms)*podptr->nClusters)*podptr->Mdesc) > (MAXSMALLINT*1.0)) + error->all(FLERR, "Per-atom data too large"); + int numdesc = 3 * atom->natoms * podptr->Mdesc * podptr->nClusters; + memory->create(pod, nmax, numdesc,"podd/atom:pod"); + array_atom = pod; + } + + for (int i = 0; i < atom->natoms; i++) + for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) { + pod[i][icoeff] = 0.0; + } + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + double **x = atom->x; + int **firstneigh = list->firstneigh; + int *numneigh = list->numneigh; + int *type = atom->type; + int *ilist = list->ilist; + int inum = list->inum; + int nClusters = podptr->nClusters; + int Mdesc = podptr->Mdesc; + double rcutsq = podptr->rcut*podptr->rcut; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + int jnum = numneigh[i]; + + // allocate temporary memory + if (nijmax < jnum) { + nijmax = MAX(nijmax, jnum); + podptr->free_temp_memory(); + podptr->allocate_temp_memory(nijmax); + } + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; + ti = &podptr->tmpint[2*nijmax]; + tj = &podptr->tmpint[3*nijmax]; + + // get neighbor list for atom i + lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); + + if (nij > 0) { + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int n=0; n 1e-20) { + rij[nij * 3 + 0] = delx; + rij[nij * 3 + 1] = dely; + rij[nij * 3 + 2] = delz; + ai[nij] = atomid[gi]-1; + aj[nij] = atomid[gj]-1; + ti[nij] = itype; + tj[nij] = map[atomtypes[gj]] + 1; + nij++; + } + } +} + +void ComputePODDAtom::map_element2type(int narg, char **arg, int nelements) +{ + int i,j; + const int ntypes = atom->ntypes; + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + // nelements = # of unique elements + // elements = list of element names + + if (narg != ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); + + if (elements) { + for (i = 0; i < nelements; i++) delete[] elements[i]; + delete[] elements; + } + elements = new char*[ntypes]; + for (i = 0; i < ntypes; i++) elements[i] = nullptr; + + nelements = 0; + map[0] = -1; + for (i = 1; i <= narg; i++) { + std::string entry = arg[i-1]; + if (entry == "NULL") { + map[i] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (entry == elements[j]) break; + map[i] = j; + if (j == nelements) { + elements[j] = utils::strdup(entry); + nelements++; + } + } +} diff --git a/src/ML-POD/compute_podd_atom.h b/src/ML-POD/compute_podd_atom.h new file mode 100644 index 0000000000..60802803ce --- /dev/null +++ b/src/ML-POD/compute_podd_atom.h @@ -0,0 +1,61 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(podd/atom,ComputePODDAtom); +// clang-format on +#else + +#ifndef LMP_COMPUTE_PODD_ATOM_H +#define LMP_COMPUTE_PODD_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputePODDAtom : public Compute { + public: + ComputePODDAtom(class LAMMPS *, int, char **); + ~ComputePODDAtom() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + double memory_usage() override; + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, + int *numneigh, double rcutsq, int i); + void map_element2type(int narg, char **arg, int nelements); + + private: + class NeighList *list; + class EAPOD *podptr; + double **pod; + double cutmax; + int nmax; + int nij; + int nijmax; + + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) + char **elements; + int *map; + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp new file mode 100644 index 0000000000..11dace1f28 --- /dev/null +++ b/src/ML-POD/eapod.cpp @@ -0,0 +1,4733 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ngoc Cuong Nguyen (MIT) +------------------------------------------------------------------------- */ + +// LAMMPS header files + +#include "comm.h" +#include "error.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "tokenizer.h" + +#include + +// header file. Moved down here to avoid polluting other headers with its defines +#include "eapod.h" + +using namespace LAMMPS_NS; +using MathConst::MY_PI; +using MathSpecial::cube; +using MathSpecial::powint; + +static constexpr int MAXLINE=1024; + +// constructor +EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file) : + Pointers(_lmp), elemindex(nullptr), Phi(nullptr), Lambda(nullptr), coeff(nullptr), + tmpmem(nullptr), Proj(nullptr), Centroids(nullptr), bd(nullptr), bdd(nullptr), pd(nullptr), + pdd(nullptr), pn3(nullptr), pq3(nullptr), pc3(nullptr), pq4(nullptr), pa4(nullptr), + pb4(nullptr), pc4(nullptr), tmpint(nullptr), ind23(nullptr), ind32(nullptr), ind33(nullptr), + ind34(nullptr), ind43(nullptr), ind44(nullptr), ind33l(nullptr), ind33r(nullptr), + ind34l(nullptr), ind34r(nullptr), ind44l(nullptr), ind44r(nullptr) +{ + rin = 0.5; + rcut = 5.0; + nClusters = 1; + nComponents = 1; + nelements = 1; + onebody = 1; + besseldegree = 4; + inversedegree = 8; + nbesselpars = 3; + true4BodyDesc = 1; + ns = nbesselpars*besseldegree + inversedegree; + Njmax = 100; + nrbf2 = 8; + nrbf3 = 6; + nrbf4 = 4; + nabf3 = 5; + nabf4 = 3; + nrbf23 = 0; + nabf23 = 0; + nrbf33 = 0; + nabf33 = 0; + nrbf34 = 0; + nabf34 = 0; + nabf43 = 0; + nrbf44 = 0; + nabf44 = 0; + P3 = 4; + P4 = 3; + P23 = 0; + P33 = 0; + P34 = 0; + P44 = 0; + pdegree[0] = besseldegree; + pdegree[1] = inversedegree; + pbc[0] = 1; + pbc[1] = 1; + pbc[2] = 1; + besselparams[0] = 1e-3; + besselparams[1] = 2.0; + besselparams[2] = 4.0; + + // read pod input file to podstruct + read_pod_file(pod_file); + + if (coeff_file != "") { + read_model_coeff_file(coeff_file); + } +} + +// destructor +EAPOD::~EAPOD() +{ + memory->destroy(elemindex); + memory->destroy(Phi); + memory->destroy(Lambda); + memory->destroy(Proj); + memory->destroy(Centroids); + memory->destroy(bd); + memory->destroy(bdd); + memory->destroy(pd); + memory->destroy(pdd); + memory->destroy(coeff); + memory->destroy(tmpmem); + memory->destroy(tmpint); + memory->destroy(pn3); + memory->destroy(pq3); + memory->destroy(pc3); + memory->destroy(pa4); + memory->destroy(pb4); + memory->destroy(pc4); + memory->destroy(pq4); + memory->destroy(ind23); + memory->destroy(ind32); + memory->destroy(ind33); + memory->destroy(ind34); + memory->destroy(ind43); + memory->destroy(ind44); + memory->destroy(ind33l); + memory->destroy(ind34l); + memory->destroy(ind44l); + memory->destroy(ind33r); + memory->destroy(ind34r); + memory->destroy(ind44r); +} + +void EAPOD::read_pod_file(std::string pod_file) +{ + std::string podfilename = pod_file; + FILE *fppod; + if (comm->me == 0) { + + fppod = utils::open_potential(podfilename,lmp,nullptr); + if (fppod == nullptr) + error->one(FLERR,"Cannot open POD coefficient file {}: ", + podfilename, utils::getsyserror()); + } + + // loop through lines of POD file and parse keywords + + char line[MAXLINE],*ptr; + int eof = 0; + + while (true) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fppod); + if (ptr == nullptr) { + eof = 1; + fclose(fppod); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // words = ptrs to all words in line + // strip single and double quotes from words + + std::vector words; + try { + words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + } catch (TokenizerException &) { + // ignore + } + + if (words.size() == 0) continue; + + auto keywd = words[0]; + + if (keywd == "species") { + nelements = words.size()-1; + for (int ielem = 1; ielem <= nelements; ielem++) { + species.push_back(words[ielem]); + } + } + + if (keywd == "pbc") { + if (words.size() != 4) + error->one(FLERR,"Improper POD file.", utils::getsyserror()); + pbc[0] = utils::inumeric(FLERR,words[1],false,lmp); + pbc[1] = utils::inumeric(FLERR,words[2],false,lmp); + pbc[2] = utils::inumeric(FLERR,words[3],false,lmp); + } + + if ((keywd != "#") && (keywd != "species") && (keywd != "pbc")) { + + if (words.size() != 2) + error->one(FLERR,"Improper POD file.", utils::getsyserror()); + + if (keywd == "rin") rin = utils::numeric(FLERR,words[1],false,lmp); + if (keywd == "rcut") rcut = utils::numeric(FLERR,words[1],false,lmp); + if (keywd == "number_of_environment_clusters") + nClusters = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "number_of_principal_components") + nComponents = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "bessel_polynomial_degree") + besseldegree = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "inverse_polynomial_degree") + inversedegree = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "onebody") onebody = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "twobody_number_radial_basis_functions") + nrbf2 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "threebody_number_radial_basis_functions") + nrbf3 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "threebody_angular_degree") + P3 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fourbody_number_radial_basis_functions") + nrbf4 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fourbody_angular_degree") + P4 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fivebody_number_radial_basis_functions") + nrbf33 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fivebody_angular_degree") + P33 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "sixbody_number_radial_basis_functions") + nrbf34 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "sixbody_angular_degree") + P34 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "sevenbody_number_radial_basis_functions") + nrbf44 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "sevenbody_angular_degree") + P44 = utils::inumeric(FLERR,words[1],false,lmp); + } + } + if (nrbf3 < nrbf4) error->all(FLERR,"number of four-body radial basis functions must be equal or less than number of three-body radial basis functions"); + if (nrbf4 < nrbf33) error->all(FLERR,"number of five-body radial basis functions must be equal or less than number of four-body radial basis functions"); + if (nrbf4 < nrbf34) error->all(FLERR,"number of six-body radial basis functions must be equal or less than number of four-body radial basis functions"); + if (nrbf4 < nrbf44) error->all(FLERR,"number of seven-body radial basis functions must be equal or less than number of four-body radial basis functions"); + nrbfmax = (nrbf2 < nrbf3) ? nrbf3 : nrbf2; + nrbfmax = (nrbfmax < nrbf4) ? nrbf4 : nrbfmax; + nrbfmax = (nrbfmax < nrbf33) ? nrbf33 : nrbfmax; + nrbfmax = (nrbfmax < nrbf34) ? nrbf34 : nrbfmax; + nrbfmax = (nrbfmax < nrbf44) ? nrbf44 : nrbfmax; + + if (P3 < P4) error->all(FLERR,"four-body angular degree must be equal or less than three-body angular degree"); + if (P4 < P33) error->all(FLERR,"five-body angular degree must be equal or less than four-body angular degree"); + if (P4 < P34) error->all(FLERR,"six-body angular degree must be equal or less than four-body angular degree"); + if (P4 < P44) error->all(FLERR,"seven-body angular degree must be equal or less than four-body angular degree"); + + if (P3 > 12) error->all(FLERR,"three-body angular degree must be equal or less than 12"); + if (P4 > 6) error->all(FLERR,"four-body angular degree must be equal or less than 6"); + + int Ne = nelements; + memory->create(elemindex, Ne*Ne, "elemindex"); + int k = 0; + for (int i1 = 0; i1create(ind23, n23, "ind23"); + memory->create(ind32, n32, "ind32"); + memory->create(ind33, n33, "ind33"); + memory->create(ind34, n34, "ind34"); + memory->create(ind43, n43, "ind43"); + memory->create(ind44, n44, "ind44"); + + indexmap3(ind23, 1, nrbf23, Ne, 1, nrbf2); + indexmap3(ind32, nabf23, nrbf23, Ne*(Ne+1)/2, nabf3, nrbf3); + indexmap3(ind33, nabf33, nrbf33, Ne*(Ne+1)/2, nabf3, nrbf3); + indexmap3(ind34, nabf34, nrbf34, Ne*(Ne+1)/2, nabf3, nrbf3); + indexmap3(ind43, nabf43, nrbf34, Ne*(Ne+1)*(Ne+2)/6, nabf4, nrbf4); + indexmap3(ind44, nabf44, nrbf44, Ne*(Ne+1)*(Ne+2)/6, nabf4, nrbf4); + + nld33 = 0; + nld34 = 0; + nld44 = 0; + int nebf3 = Ne*(Ne+1)/2; + int nebf4 = Ne*(Ne+1)*(Ne+2)/6; + int dabf3[] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12}; + int dabf4[] = {0, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6}; + if (nrbf33>0) { + nld33 = crossindices(dabf3, nabf3, nrbf3, nebf3, dabf3, nabf3, nrbf3, nebf3, P33, nrbf33); + memory->create(ind33l, nld33, "ind33l"); + memory->create(ind33r, nld33, "ind33r"); + crossindices(ind33l, ind33r, dabf3, nabf3, nrbf3, nebf3, dabf3, nabf3, nrbf3, nebf3, P33, nrbf33); + } + if (nrbf34>0) { + nld34 = crossindices(dabf3, nabf3, nrbf3, nebf3, dabf4, nabf4, nrbf4, nebf4, P34, nrbf34); + memory->create(ind34l, nld34, "ind34l"); + memory->create(ind34r, nld34, "ind34r"); + crossindices(ind34l, ind34r, dabf3, nabf3, nrbf3, nebf3, dabf4, nabf4, nrbf4, nebf4, P34, nrbf34); + } + if (nrbf44>0) { + nld44 = crossindices(dabf4, nabf4, nrbf4, nebf4, dabf4, nabf4, nrbf4, nebf4, P44, nrbf44); + memory->create(ind44l, nld44, "ind44l"); + memory->create(ind44r, nld44, "ind44r"); + crossindices(ind44l, ind44r, dabf4, nabf4, nrbf4, nebf4, dabf4, nabf4, nrbf4, nebf4, P44, nrbf44); + } + ngd33 = nld33*Ne; + ngd34 = nld34*Ne; + ngd44 = nld44*Ne; + nl33 = nld33; + nl34 = nld34; + nl44 = nld44; + nd33 = ngd33; + nd34 = ngd34; + nd44 = ngd44; + + Mdesc = nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44; + nl = nl1 + nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44; + nd = nd1 + nd2 + nd3 + nd4 + nd23 + nd33 + nd34 + nd44; + nCoeffPerElement = nl1 + Mdesc*nClusters; + nCoeffAll = nCoeffPerElement*nelements; + + allocate_temp_memory(Njmax); + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of POD Potentials ****************\n"); + utils::logmesg(lmp, "species: "); + for (int i=0; ime == 0) { + + fpcoeff = utils::open_potential(coefffilename,lmp,nullptr); + if (fpcoeff == nullptr) + error->one(FLERR,"Cannot open model coefficient file {}: ", coefffilename, utils::getsyserror()); + } + + // check format for first line of file + + char line[MAXLINE],*ptr; + int eof = 0; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // strip comment, skip line if blank + nwords = utils::count_words(utils::trim_comment(line)); + } + + if (nwords != 4) + error->all(FLERR,"Incorrect format in POD coefficient file"); + + // strip single and double quotes from words + + int ncoeffall, nprojall, ncentall; + std::string tmp_str; + try { + ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); + tmp_str = words.next_string(); + ncoeffall = words.next_int(); + nprojall = words.next_int(); + ncentall = words.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); + } + + // loop over single block of coefficients and insert values in coeff + + memory->create(coeff, ncoeffall, "pod:pod_coeff"); + + for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) error->all(FLERR,"Incorrect format in model coefficient file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) error->all(FLERR,"Incorrect format in model coefficient file"); + + coeff[icoeff] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in model coefficient file: {}", e.what()); + } + } + + memory->create(Proj, nprojall, "pod:pca_proj"); + + for (int iproj = 0; iproj < nprojall; iproj++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) error->all(FLERR,"Incorrect format in model coefficient file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) error->all(FLERR,"Incorrect format in model coefficient file"); + + Proj[iproj] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in model coefficient file: {}", e.what()); + } + } + + memory->create(Centroids, ncentall, "pod:pca_cent"); + + for (int icent = 0; icent < ncentall; icent++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) error->all(FLERR,"Incorrect format in model coefficient file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) error->all(FLERR,"Incorrect format in model coefficient file"); + + Centroids[icent] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in model coefficient file: {}", e.what()); + } + } + + if (comm->me == 0) { + if (!eof) fclose(fpcoeff); + } + + + if (ncoeffall != nCoeffAll) + error->all(FLERR,"number of coefficients in the coefficient file is not correct"); + + if (nClusters > 1) { + if (nprojall != nComponents*Mdesc*nelements) + error->all(FLERR,"number of coefficients in the projection file is not correct"); + + if (ncentall != nComponents*nClusters*nelements) + error->all(FLERR,"number of coefficients in the projection file is not correct"); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of Model Coefficients ****************\n"); + utils::logmesg(lmp, "total number of coefficients for POD potential: {}\n", ncoeffall); + utils::logmesg(lmp, "total number of elements for PCA projection matrix: {}\n", nprojall); + utils::logmesg(lmp, "total number of elements for PCA centroids: {}\n", ncentall); + utils::logmesg(lmp, "**************** End of Model Coefficients ****************\n\n"); + } +} + +int EAPOD::read_coeff_file(std::string coeff_file) +{ + std::string coefffilename = coeff_file; + FILE *fpcoeff; + if (comm->me == 0) { + + fpcoeff = utils::open_potential(coefffilename,lmp,nullptr); + if (fpcoeff == nullptr) + error->one(FLERR,"Cannot open POD coefficient file {}: ", + coefffilename, utils::getsyserror()); + } + + // check format for first line of file + + char line[MAXLINE],*ptr; + int eof = 0; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + nwords = utils::count_words(utils::trim_comment(line)); + } + + if (nwords != 2) + error->all(FLERR,"Incorrect format in POD coefficient file"); + + // strip single and double quotes from words + + int ncoeffall; + std::string tmp_str; + try { + ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); + tmp_str = words.next_string(); + ncoeffall = words.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); + } + + // loop over single block of coefficients and insert values in coeff + + memory->create(coeff, ncoeffall, "pod:pod_coeff"); + + for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) + error->all(FLERR,"Incorrect format in POD coefficient file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) + error->all(FLERR,"Incorrect format in POD coefficient file"); + + coeff[icoeff] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); + } + } + + if (comm->me == 0) { + if (!eof) fclose(fpcoeff); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of POD Coefficients ****************\n"); + utils::logmesg(lmp, "total number of coefficients for POD potential: {}\n", ncoeffall); + utils::logmesg(lmp, "**************** End of POD Coefficients ****************\n\n"); + } + + return ncoeffall; +} + +// funcion to read the projection matrix from file. +int EAPOD::read_projection_matrix(std::string proj_file) +{ + std::string projfilename = proj_file; + FILE *fpproj; + if (comm->me == 0) { + + fpproj = utils::open_potential(projfilename,lmp,nullptr); + if (fpproj == nullptr) + error->one(FLERR,"Cannot open PCA projection matrix file {}: ", + projfilename, utils::getsyserror()); + } + + // check format for first line of file + + char line[MAXLINE],*ptr; + int eof = 0; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpproj); + if (ptr == nullptr) { + eof = 1; + fclose(fpproj); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + nwords = utils::count_words(utils::trim_comment(line)); + } + + if (nwords != 2) + error->all(FLERR,"Incorrect format in PCA projection matrix file"); + + // strip single and double quotes from words + + int nprojall; + std::string tmp_str; + try { + ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); + tmp_str = words.next_string(); + nprojall = words.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in PCA projection matrix file: {}", e.what()); + } + + // loop over single block of coefficients and insert values in coeff + + memory->create(Proj, nprojall, "pod:pca_proj"); + + for (int iproj = 0; iproj < nprojall; iproj++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpproj); + if (ptr == nullptr) { + eof = 1; + fclose(fpproj); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) + error->all(FLERR,"Incorrect format in PCA projection matrix file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) + error->all(FLERR,"Incorrect format in PCA projection matrix file"); + + Proj[iproj] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in PCA projection matrix file: {}", e.what()); + } + } + if (comm->me == 0) { + if (!eof) fclose(fpproj); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of PCA projection matrix ****************\n"); + utils::logmesg(lmp, "total number of elements for PCA projection matrix: {}\n", nprojall); + utils::logmesg(lmp, "**************** End of PCA projection matrix ****************\n\n"); + } + + return nprojall; +} + +// read Centroids from file +int EAPOD::read_centroids(std::string centroids_file) +{ + std::string centfilename = centroids_file; + FILE *fpcent; + if (comm->me == 0) { + + fpcent = utils::open_potential(centfilename,lmp,nullptr); + if (fpcent == nullptr) + error->one(FLERR,"Cannot open PCA centroids file {}: ", + centfilename, utils::getsyserror()); + } + + // check format for first line of file + + char line[MAXLINE],*ptr; + int eof = 0; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcent); + if (ptr == nullptr) { + eof = 1; + fclose(fpcent); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + nwords = utils::count_words(utils::trim_comment(line)); + } + + if (nwords != 2) + error->all(FLERR,"Incorrect format in PCA centroids file"); + + // strip single and double quotes from words + + int ncentall; + std::string tmp_str; + try { + ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); + tmp_str = words.next_string(); + ncentall = words.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in PCA centroids file: {}", e.what()); + } + + // loop over single block of coefficients and insert values in coeff + + memory->create(Centroids, ncentall, "pod:pca_cent"); + + for (int icent = 0; icent < ncentall; icent++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcent); + if (ptr == nullptr) { + eof = 1; + fclose(fpcent); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) + error->all(FLERR,"Incorrect format in PCA centroids file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) + error->all(FLERR,"Incorrect format in PCA centroids file"); + + Centroids[icent] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in PCA centroids file: {}", e.what()); + } + } + if (comm->me == 0) { + if (!eof) fclose(fpcent); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of PCA centroids ****************\n"); + utils::logmesg(lmp, "total number of elements for PCA centroids: {}\n", ncentall); + utils::logmesg(lmp, "**************** End of PCA centroids ****************\n\n"); + } + + return ncentall; +} + + +void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, double *temp, + int *tj, int Nj) +{ + for (int i=0; i0) && (Nj>0)) { + twobodydescderiv(d2, dd2, rbf, rbfx, rbfy, rbfz, tj, Nj); + } + + if ((nl3 > 0) && (Nj>1)) { + double *abf = &temp[4*n1 + n5 + 4*n2]; // Nj*K3 + double *abfx = &temp[4*n1 + n5 + 4*n2 + n4]; // Nj*K3 + double *abfy = &temp[4*n1 + n5 + 4*n2 + 2*n4]; // Nj*K3 + double *abfz = &temp[4*n1 + n5 + 4*n2 + 3*n4]; // Nj*K3 + double *tm = &temp[4*n1 + n5 + 4*n2 + 4*n4]; // 4*K3 + + angularbasis(abf, abfx, abfy, abfz, rij, tm, pq3, Nj, K3); + + radialangularbasis(sumU, U, Ux, Uy, Uz, rbf, rbfx, rbfy, rbfz, + abf, abfx, abfy, abfz, tj, Nj, K3, nrbf3, nelements); + + threebodydesc(d3, sumU); + threebodydescderiv(dd3, sumU, Ux, Uy, Uz, tj, Nj); + + if ((nl23>0) && (Nj>2)) { + fourbodydesc23(d23, d2, d3); + fourbodydescderiv23(dd23, d2, d3, dd2, dd3, 3*Nj); + } + + if ((nl33>0) && (Nj>3)) { + crossdesc(d33, d3, d3, ind33l, ind33r, nl33); + crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, nl33, 3*Nj); + } + + if ((nl4 > 0) && (Nj>2)) { + if (K4 < K3) { + for (int m=0; m0) && (Nj>4)) { + crossdesc(d34, d3, d4, ind34l, ind34r, nl34); + crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, nl34, 3*Nj); + } + + if ((nl44>0) && (Nj>5)) { + crossdesc(d44, d4, d4, ind44l, ind44r, nl44); + crossdescderiv(dd44, d4, d4, dd4, dd4, ind44l, ind44r, nl44, 3*Nj); + } + } + } +} + +double EAPOD::peratombase_coefficients(double *cb, double *bd, int *ti) +{ + int nc = nCoeffPerElement*(ti[0]-1); + + double ei = coeff[0 + nc]; + for (int m=0; m0) && (Nj>0)) { + twobodydesc(d2, rbf, tj, Nj); + } + + if ((nl3 > 0) && (Nj>1)) { + double *abf = &temp[4*n1 + n5 + 4*n2]; // Nj*K3 + double *abfx = &temp[4*n1 + n5 + 4*n2 + n4]; // Nj*K3 + double *abfy = &temp[4*n1 + n5 + 4*n2 + 2*n4]; // Nj*K3 + double *abfz = &temp[4*n1 + n5 + 4*n2 + 3*n4]; // Nj*K3 + double *tm = &temp[4*n1 + n5 + 4*n2 + 4*n4]; // 4*K3 + + angularbasis(abf, abfx, abfy, abfz, rij, tm, pq3, Nj, K3); + + radialangularbasis(sumU, U, Ux, Uy, Uz, rbf, rbfx, rbfy, rbfz, + abf, abfx, abfy, abfz, tj, Nj, K3, nrbf3, nelements); + + threebodydesc(d3, sumU); + + if ((nl23>0) && (Nj>2)) { + fourbodydesc23(d23, d2, d3); + } + + if ((nl33>0) && (Nj>3)) { + crossdesc(d33, d3, d3, ind33l, ind33r, nl33); + } + + if ((nl4 > 0) && (Nj>2)) { + fourbodydesc(d4, sumU); + + if ((nl34>0) && (Nj>4)) { + crossdesc(d34, d3, d4, ind34l, ind34r, nl34); + } + + if ((nl44>0) && (Nj>5)) { + crossdesc(d44, d4, d4, ind44l, ind44r, nl44); + } + } + } + + double *cb = &bdd[0]; + if (nClusters > 1) { + e += peratom_environment_descriptors(cb, bd, &temp[4*n1 + n5 + 4*n2], ti); + } + else { + e += peratombase_coefficients(cb, bd, ti); + } + + double *cb2 = &cb[0]; // nl3 + double *cb3 = &cb[nl2]; // nl3 + double *cb4 = &cb[(nl2 + nl3)]; // nl4 + double *cb33 = &cb[(nl2 + nl3 + nl4)]; // nl33 + double *cb34 = &cb[(nl2 + nl3 + nl4 + nl33)]; // nl34 + double *cb44 = &cb[(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 + + if ((nl33>0) && (Nj>3)) { + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33); + } + if ((nl34>0) && (Nj>4)) { + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34); + } + if ((nl44>0) && (Nj>5)) { + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44); + } + + if ((nl2 > 0) && (Nj>0)) twobody_forces(fij, cb2, rbfx, rbfy, rbfz, tj, Nj); + + // Initialize forcecoeff to zero + double *forcecoeff = &cb[(nl2 + nl3 + nl4)]; // nl33 + std::fill(forcecoeff, forcecoeff + nelements * K3 * nrbf3, 0.0); + if ((nl3 > 0) && (Nj>1)) threebody_forcecoeff(forcecoeff, cb3, sumU); + if ((nl4 > 0) && (Nj>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU); + if ((nl3 > 0) && (Nj>1)) allbody_forces(fij, forcecoeff, Ux, Uy, Uz, tj, Nj); + + return e; +} + +double EAPOD::peratomenergyforce(double *fij, double *rij, double *temp, + int *ti, int *tj, int Nj) +{ + if (Nj==0) { + return coeff[nCoeffPerElement*(ti[0]-1)]; + } + + int N = 3*Nj; + for (int n=0; n 1) { // multi-environment descriptors + // calculate multi-environment descriptors and their derivatives with respect to atom coordinates + peratomenvironment_descriptors(pd, pdd, bd, bdd, temp, ti[0] - 1, Nj); + + for (int j = 0; jNjmax) { + Njmax = Nj; + free_temp_memory(); + allocate_temp_memory(Njmax); + } + + double *rij = &tmpmem[0]; // 3*Nj + double *fij = &tmpmem[3*Nj]; // 3*Nj + int *ai = &tmpint[0]; // Nj + int *aj = &tmpint[Nj]; // Nj + int *ti = &tmpint[2*Nj]; // Nj + int *tj = &tmpint[3*Nj]; // Nj + + myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); + + etot += peratomenergyforce(fij, rij, &tmpmem[6*Nj], ti, tj, Nj); + + tallyforce(force, fij, ai, aj, Nj); + } + } + + return etot; +} + +void EAPOD::base_descriptors(double *basedesc, double *x, + int *atomtype, int *alist, int *jlist, int *pairnumsum, int natom) +{ + for (int i=0; i0) { + // reallocate temporary memory + if (Nj>Njmax) { + Njmax = Nj; + free_temp_memory(); + allocate_temp_memory(Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); + } + + double *rij = &tmpmem[0]; // 3*Nj + int *ai = &tmpint[0]; // Nj + int *aj = &tmpint[Nj]; // Nj + int *ti = &tmpint[2*Nj]; // Nj + int *tj = &tmpint[3*Nj]; // Nj + + myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); + + // many-body descriptors + peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], tj, Nj); + + for (int m=0; m0) { + gd[nCoeffPerElement*(atomtype[i]-1)] += 1.0; + } + + if (Nj>0) { + // reallocate temporary memory + if (Nj>Njmax) { + Njmax = Nj; + free_temp_memory(); + allocate_temp_memory(Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); + } + + double *rij = &tmpmem[0]; // 3*Nj + int *ai = &tmpint[0]; // Nj + int *aj = &tmpint[Nj]; // Nj + int *ti = &tmpint[2*Nj]; // Nj + int *tj = &tmpint[3*Nj]; // Nj + + myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); + + // many-body descriptors + peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], tj, Nj); + + for (int m=0; m0) { + gd[nCoeffPerElement*(atomtype[i]-1)] += 1.0; + } + + if (Nj>0) { + // reallocate temporary memory + if (Nj>Njmax) { + Njmax = Nj; + free_temp_memory(); + allocate_temp_memory(Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); + } + + double *rij = &tmpmem[0]; // 3*Nj + int *ai = &tmpint[0]; // Nj + int *aj = &tmpint[Nj]; // Nj + int *ti = &tmpint[2*Nj]; // Nj + int *tj = &tmpint[3*Nj]; // Nj + + myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); + + // many-body descriptors + peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], tj, Nj); + + // calculate multi-environment descriptors and their derivatives with respect to atom coordinates + peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, Nj); + + for (int j = 0; j < nClusters; j++) { + probdesc[i + natom*(j)] = pd[j]; + for (int m=0; mcreate(coeff, nc, "coeff"); + + // Copy the coefficients + for (int n=0; ncreate(xij, N, "eapod:xij"); + memory->create(S, N*ns, "eapod:S"); + memory->create(Q, N*ns, "eapod:Q"); + memory->create(A, ns*ns, "eapod:A"); + memory->create(work, ns*ns, "eapod:work"); + memory->create(b, ns, "eapod:ns"); + + // Generate the xij array + for (int i=0; i= max(1,3*N-1) + int info = 1; // = 0: successful exit + //double work[ns*ns]; + char chv = 'V'; + char chu = 'U'; + DSYEV(&chv, &chu, &ns, A, &ns, b, work, &lwork, &info); + + // Order eigenvalues and eigenvectors from largest to smallest + for (int j=0; jdestroy(xij); + memory->destroy(S); + memory->destroy(A); + memory->destroy(work); + memory->destroy(b); + memory->destroy(Q); +} + +/** + * @brief Initialize the two-body coefficients. + * + * @param None + */ +void EAPOD::init2body() +{ + // Set the degree of the Bessel function and the inverse distance function + pdegree[0] = besseldegree; + pdegree[1] = inversedegree; + + // Compute the total number of snapshots + ns = nbesselpars * pdegree[0] + pdegree[1]; + + // Allocate memory for the eigenvectors and eigenvalues + memory->create(Phi, ns * ns, "Phi"); + memory->create(Lambda, ns, "Lambda"); + + // Perform eigenvalue decomposition of the snapshots matrix S and store the eigenvectors and eigenvalues + eigenvaluedecomposition(Phi, Lambda, 2000); +} + +/** + * @brief Initialize arrays for the three-body descriptors. + * + * @param Pa3 The degree of the angular basis functions of the three-body descriptors. + */ +void EAPOD::init3body(int Pa3) +{ + // Define the number of monomials for each degree + int npa[] = {0, 1, 4, 10, 20, 35, 56, 84, 120, 165, 220, 286, 364, 455}; + + // Set the number of coefficients, the number of basis functions, and the degree of the Bessel function + nabf3 = Pa3+1; // Number of angular basis functions + K3 = npa[nabf3]; // number of monimials + P3 = nabf3-1; // the degree of angular basis functions of the three-body descriptors + + // Allocate memory for the coefficients, the basis functions, and the cutoff function + memory->create(pn3, nabf3+1, "pn3"); // array stores the number of monomials for each degree + memory->create(pq3, K3*2, "pq3"); // array needed for the recursive computation of the angular basis functions + memory->create(pc3, K3, "pc3"); // array needed for the computation of the three-body descriptors + + // Initialize the arrays + init3bodyarray(pn3, pq3, pc3, nabf3-1); +} + +/** + * @brief Initialize arrays for the four-body descriptors. + * + * @param Pa4 The degree of the angular basis functions of the four-body descriptors. + */ +void EAPOD::init4body(int Pa4) +{ + // Define the number of monomials for each degree + int npa[] = {0, 1, 4, 10, 20, 35, 56, 84, 120, 165, 220, 286, 364, 455}; + + // Define the number of angular basis functions for each degree + int nb[] = {1, 2, 4, 7, 11, 16, 23}; + + // Define the number of terms needed to compute angular basis functions + int ns[] = {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345}; + + // Set the degree of the angular basis functions of the four-body descriptors + P4 = Pa4; + + // Set the number of monomials for the angular basis functions of the four-body descriptors + K4 = npa[Pa4+1]; + + // Allocate memory for the output arrays + int *pn4, *tm4; + memory->create(pn4, Pa4+2, "pn4"); // array stores the number of monomials for each degree + memory->create(pq4, K4*2, "pq4"); // array needed for the recursive computation of the angular basis functions + memory->create(tm4, K4, "tm4"); + + // Initialize the arrays + init3bodyarray(pn4, pq4, tm4, Pa4); + + // Set the number of angular basis functions for the four-body descriptors + nabf4 = nb[Pa4]; + + // the size of the array pc4 + Q4 = ns[nabf4]; + + // Allocate memory for the coefficients, the basis functions, and the cutoff function + memory->create(pa4, nabf4+1, "pa4"); // this array is a subset of the array ns + memory->create(pb4, Q4*3, "pb4"); // array stores the indices of the monomials needed for the computation of the angular basis functions + memory->create(pc4, Q4, "pc4"); // array of monomial coefficients needed for the computation of the four-body descriptors + + // Initialize the arrays + init4bodyarray(pa4, pb4, pc4, Pa4); + + // Deallocate memory + memory->destroy(pn4); + memory->destroy(tm4); +} + + +/** + * @brief Estimate the amount of memory needed for the computation. + * + * @param Nj Number of neighboring atoms. + * @return int The estimated amount of memory needed. + */ +int EAPOD::estimate_temp_memory(int Nj) +{ + // Determine the maximum number of radial basis functions and angular basis functions + int Kmax = (K3 > K4) ? K3 : K4; + int nrbf34 = (nrbf3 > nrbf4) ? nrbf3 : nrbf4; + int nrbfmax = (nrbf2 > nrbf34) ? nrbf2 : nrbf34; + int Knrbf34 = (K3*nrbf3 > K4*nrbf4) ? K3*nrbf3 : K4*nrbf4; + + // Determine the maximum number of local descriptors + int nld = (nl23 > nl33) ? nl23 : nl33; + nld = (nld > nl34) ? nld : nl34; + nld = (nld > nl44) ? nld : nl44; + + // rij, fij, and d2, dd2, d3, dd3, d4, dd4 + int nmax1 = 6*Nj + nl2 + 3*Nj*nl2 + nl3 + 3*Nj*nl3 + nl4 + 3*Nj*nl4 + nld + 3*Nj*nld; + + // U, Ux, Uy, Uz + int nmax2 = 4*Nj*Knrbf34; + + // sumU and cU + int nmax3 = 2*nelements*Knrbf34; + + // rbf, rbfx, rbfy, rbfz + int nmax4 = 4*Nj*nrbfmax; + + // rbft, rbfxt, rbfyt, rbfzt + int nmax5 = 4*Nj*ns; + + // abf, abfx, abfy, abfz + int nmax6 = 4*(Nj+1)*Kmax; + + // Determine the maximum amount of memory needed for U, Ux, Uy, Uz, sumU, cU, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz + int nmax7 = (nmax5 > nmax6) ? nmax5 : nmax6; + int nmax8 = nmax2 + nmax3 + nmax4 + nmax7; + + // Determine the total amount of memory needed for all double memory + ndblmem = (nmax1 + nmax8); + + int nmax9 = 6*Nj + nComponents + nClusters + nClusters*nComponents + 2*nClusters*Mdesc + nClusters*nClusters; + if (ndblmem < nmax9) ndblmem = nmax9; + + // Determine the total amount of memory needed for all integer memory + nintmem = 4*Nj; + + // Return the estimated amount of memory needed + return ndblmem; +} + +void EAPOD::allocate_temp_memory(int Nj) +{ + estimate_temp_memory(Nj); + memory->create(tmpmem, ndblmem, "tmpmem"); + memory->create(tmpint, nintmem, "tmpint"); + memory->create(bd, Mdesc, "bdd"); + memory->create(bdd, 3*Nj*Mdesc, "bdd"); + memory->create(pd, nClusters, "bdd"); + memory->create(pdd, 3*Nj*nClusters, "bdd"); +} + +void EAPOD::free_temp_memory() +{ + memory->destroy(tmpmem); + memory->destroy(tmpint); + memory->destroy(bd); + memory->destroy(bdd); + memory->destroy(pd); + memory->destroy(pdd); +} + +/** + * @brief Map a 3D index to a 1D index. + * + * @param indx The 1D index array. + * @param n1 The size of the first dimension. + * @param n2 The size of the second dimension. + * @param n3 The size of the third dimension. + * @param N1 The stride of the first dimension. + * @param N2 The stride of the second dimension. + * @return int The total number of elements in the 1D index array. + */ +int EAPOD::indexmap3(int *indx, int n1, int n2, int n3, int N1, int N2) +{ + int k = 0; + for (int i3=0; i3= m1) && (i2 >= i1) && (a1 + a2 <= dabf12) && (j1+j2 < nrbf12)) { + n += 1; + } + } + } + + return n; +} + +/** + * @brief Calculate the number of cross descriptors between two sets of descriptors and store the indices in two arrays. + * + * @param ind1 Pointer to the array of indices of the first set of descriptors. + * @param ind2 Pointer to the array of indices of the second set of descriptors. + * @param dabf1 Pointer to the array of degrees of angular basis functions of the first set of descriptors. + * @param nabf1 Number of angular basis functions in the first set of descriptors. + * @param nrbf1 Number of radial basis functions in the first set of descriptors. + * @param nebf1 Number of element interactions in the first set of descriptors. + * @param dabf2 Pointer to the array of degrees of angular basis functions of the second set of descriptors. + * @param nabf2 Number of angular basis functions in the second set of descriptors. + * @param nrbf2 Number of radial basis functions in the second set of descriptors. + * @param nebf2 Number of element interactions in the second set descriptors. + * @param dabf12 degree of angular basis functions for the cross descriptors + * @param nrbf12 number of radial basis functions for the cross descriptors + * @return int The number of cross descriptors between two sets of descriptors. + */ +int EAPOD::crossindices(int *ind1, int *ind2, int *dabf1, int nabf1, int nrbf1, int nebf1, + int *dabf2, int nabf2, int nrbf2, int nebf2, int dabf12, int nrbf12) +{ + int n = 0; + + // Loop over the first set of descriptors + for (int i1=0; i1= m1) && (i2 >= i1) && (a1 + a2 <= dabf12) && (j1+j2 < nrbf12)) { + ind1[n] = n1; + ind2[n] = n2; + n += 1; + } + } + } + + return n; +} + +void EAPOD::scalarproduct(double *d, double c, int N) +{ + for (int n=0; n species; + + double rin; + double rcut; + int true4BodyDesc; + + int nelements; // number of elements + int pbc[3]; + int *elemindex; + + int onebody; // one-body descriptors + int besseldegree; + int inversedegree; + int pdegree[2]; + int nbesselpars; + int timing; + double comptime[20]; + double besselparams[3]; + double *Phi; // eigenvectors + double *Lambda; // eigenvalues + double *coeff; // coefficients + //double *newcoeff ; // coefficients + double *tmpmem; + + // environmental variables + int nClusters; // number of environment clusters + int nComponents; // number of principal components + //int nNeighbors; // numbe of neighbors + int Mdesc; // number of base descriptors + + double *Proj; // PCA Projection matrix + double *Centroids; // centroids of the clusters + double *bd; // base descriptors + double *bdd; // derivatives of the base descriptors with respect to the atomic positions + double *pd; // multi-environment descriptors + double * + pdd; // derivative of the multi-environment descriptors with respect to the atomic positions + + int nproj; // number of elements in projection matrix (nComponents * Mdesc * nelements) + int ncentroids; // number of centroids (nComponents * nClusters * nelements) + + int Njmax; + int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + int nCoeffAll; // number of coefficients for all elements = (nl1 + Mdesc*nClusters)*nelements + int ncoeff; // number of coefficients in the input file + int ns; // number of snapshots for radial basis functions + int nd1, nd2, nd3, nd4, nd5, nd6, nd7, nd; // number of global descriptors + int nl1, nl2, nl3, nl4, nl5, nl6, nl7, nl; // number of local descriptors + int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions + int nabf3, nabf4; // number of angular basis functions + int P3, P4; // angular polynomial degrees + int K3, K4, Q4; // number of monomials + int *pn3, *pq3, *pc3; // arrays to compute 3-body angular basis functions + int *pq4, *pa4, *pb4, *pc4; // arrays to compute 3-body angular basis functions + int *tmpint; + int nintmem; // number of integers in tmpint array + int ndblmem; // number of doubles in tmpmem array + + // four-body descriptors + int *ind23, *ind32, nrbf23, nabf23, P23, n23, n32, nl23, nd23; + + // five-body descriptors + int *ind33, nrbf33, nabf33, P33, n33, nl33, nd33; + + // six-body descriptors + int *ind34, *ind43, nrbf34, nabf34, nabf43, P34, n34, n43, nl34, nd34; + + // seven-body descriptors + int *ind44, nrbf44, nabf44, P44, n44, nl44, nd44; + + int nld33, nld34, nld44, ngd33, ngd34, ngd44; + int *ind33l, *ind33r, *ind34l, *ind34r, *ind44l, *ind44r; + + EAPOD(LAMMPS *, const std::string &pod_file, const std::string &coeff_file); + + EAPOD(LAMMPS *lmp) : Pointers(lmp){}; + ~EAPOD() override; + + void read_pod_file(std::string pod_file); + void read_model_coeff_file(std::string coeff_file); + int read_coeff_file(std::string coeff_file); + int read_projection_matrix(std::string proj_file); + int read_centroids(std::string centroids_file); + + int estimate_temp_memory(int Nj); + void free_temp_memory(); + void allocate_temp_memory(int Nj); + + //void mknewcoeff(); + + void mknewcoeff(double *c, int nc); + + void twobodydesc(double *d2, double *rbf, int *tj, int N); + void twobodydescderiv(double *d2, double *dd2, double *rbf, double *rbfx, double *rbfy, + double *rbfz, int *tj, int N); + void twobody_forces(double *fij, double *cb2, double *rbfx, double *rbfy, double *rbfz, int *tj, + int Nj); + + void threebodydesc(double *d3, double *sumU); + void threebodydescderiv(double *dd3, double *sumU, double *Ux, double *Uy, double *Uz, + int *atomtype, int N); + void threebody_forcecoeff(double *fb3, double *cb3, double *sumU); + + void fourbodydesc(double *d4, double *sumU); + void fourbodydescderiv(double *d4, double *dd4, double *sumU, double *Ux, double *Uy, double *Uz, + int *atomtype, int N); + void fourbody_forcecoeff(double *fb4, double *cb4, double *sumU); + + void allbody_forces(double *fij, double *forcecoeff, double *rbf, double *rbfx, double *rbfy, + double *rbfz, double *abf, double *abfx, double *abfy, double *abfz, int *tj, + int Nj); + void allbody_forces(double *fij, double *forcecoeff, double *Ux, double *Uy, double *Uz, int *tj, + int Nj); + + void descriptors(double *gd, double *gdd, double *basedesc, double *probdesc, double *x, + int *atomtype, int *alist, int *jlist, int *pairnumsum, int natom); + + void descriptors(double *gd, double *gdd, double *basedesc, double *x, int *atomtype, int *alist, + int *jlist, int *pairnumsum, int natom); + + void peratombase_descriptors(double *bd, double *bdd, double *rij, double *temp, int *tj, int Nj); + double peratombase_coefficients(double *cb, double *bd, int *ti); + double peratom_environment_descriptors(double *cb, double *bd, double *tm, int *ti); + + void peratomenvironment_descriptors(double *P, double *dP_dR, double *B, double *dB_dR, + double *tmp, int elem, int nNeighbors); + + void base_descriptors(double *basedesc, double *x, int *atomtype, int *alist, int *jlist, + int *pairnumsum, int natom); + + void descriptors(double *basedesc, double *probdesc, double *x, int *atomtype, int *alist, + int *jlist, int *pairnumsum, int natom); + + double peratomenergyforce(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj); + double peratomenergyforce2(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj); + + double energyforce(double *force, double *x, int *atomtype, int *alist, int *jlist, + int *pairnumsum, int natom); + + void tallyforce(double *force, double *fij, int *ai, int *aj, int N); + + void fourbodydesc23(double *d23, double *d2, double *d3); + void fourbodydescderiv23(double *dd23, double *d2, double *d3, double *dd2, double *dd3, int N); + + void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12); + void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, int *ind1, + int *ind2, int n12, int N); + void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, double *d2, int *ind1, + int *ind2, int n12); +}; + +} // namespace LAMMPS_NS + +#endif diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index ef39962e0b..ba7ffeba3a 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -17,8 +17,6 @@ #include "fitpod_command.h" -#include "mlpod.h" - #include "comm.h" #include "error.h" #include "math_special.h" @@ -28,7 +26,11 @@ #include #include #include -#include +#include +#include +#include + +#include "eapod.h" using namespace LAMMPS_NS; using MathSpecial::powint; @@ -36,106 +38,245 @@ using MathSpecial::powint; static constexpr int MAXLINE = 1024; static constexpr double SMALL = 1.0e-10; -FitPOD::FitPOD(LAMMPS *_lmp) : Command(_lmp), podptr(nullptr) +FitPOD::datastruct::datastruct() : + file_format("extxyz"), file_extension("xyz"), filenametag("pod"), group_weight_type("global"), + lattice(nullptr), energy(nullptr), stress(nullptr), position(nullptr), force(nullptr), + atomtype(nullptr), we(nullptr), wf(nullptr), + fitting_weights{100.0, 1.0, 0.0, 1, 1, 0, 0, 1, 1, 1, 1, 1e-10} { + training = 1; + normalizeenergy = 1; + training_analysis = 1; + test_analysis = 1; + training_calculation = 0; + test_calculation = 0; + randomize = 1; + precision = 8; + fraction = 1.0; +} + +void FitPOD::datastruct::copydatainfo(datastruct &data) const +{ + data.data_path = data_path; + data.file_format = file_format; + data.file_extension = file_extension; + data.data_files = data_files; + data.filenametag = filenametag; + data.filenames = filenames; + data.training_analysis = training_analysis; + data.test_analysis = test_analysis; + data.training_calculation = training_calculation; + data.test_calculation = test_calculation; + data.fraction = fraction; + data.randomize = randomize; + data.precision = precision; + data.training = training; + data.normalizeenergy = normalizeenergy; + for (int i = 0; i < 12; i++) data.fitting_weights[i] = fitting_weights[i]; + data.we_map = we_map; + data.wf_map = wf_map; +} + +FitPOD::neighborstruct::neighborstruct() : + alist(nullptr), pairnum(nullptr), pairnum_cumsum(nullptr), pairlist(nullptr), y(nullptr) +{ + natom_max = 0; + sze = 0; + sza = 0; + szy = 0; + szp = 0; +} + +FitPOD::descriptorstruct::descriptorstruct() : + bd(nullptr), pd(nullptr), gd(nullptr), gdd(nullptr), A(nullptr), b(nullptr), c(nullptr) +{ + szd = 0; + nCoeffAll = 0; + nClusters = 0; +} + +FitPOD::FitPOD(LAMMPS *_lmp) : Command(_lmp), fastpodptr(nullptr) +{ + save_descriptors = 0; + compute_descriptors = 0; } void FitPOD::command(int narg, char **arg) { if (narg < 2) utils::missing_cmd_args(FLERR, "fitpod", error); - std::string pod_file = std::string(arg[0]); // pod input file - std::string data_file = std::string(arg[1]); // data input file - std::string coeff_file; // coefficient input file + std::string pod_file = std::string(arg[0]); // pod input file + std::string data_file = std::string(arg[1]); // data input file + std::string coeff_file, proj_file, cent_file; // coefficient input files if (narg > 2) - coeff_file = std::string(arg[2]); // coefficient input file + coeff_file = std::string(arg[2]); // coefficient input file else coeff_file = ""; - podptr = new MLPOD(lmp, pod_file, coeff_file); - read_data_files(data_file, podptr->pod.species); + fastpodptr = new EAPOD(lmp, pod_file, coeff_file); - if ((int) traindata.data_path.size() > 1) - allocate_memory(traindata); - else if ((int) testdata.data_path.size() > 1) - allocate_memory(testdata); + desc.nCoeffAll = fastpodptr->nCoeffAll; + desc.nClusters = fastpodptr->nClusters; + read_data_files(data_file, fastpodptr->species); - // get POD coefficients from an input file + estimate_memory_neighborstruct(traindata, fastpodptr->pbc, fastpodptr->rcut, + fastpodptr->nelements); + estimate_memory_neighborstruct(testdata, fastpodptr->pbc, fastpodptr->rcut, + fastpodptr->nelements); + if (desc.nClusters > 1) + estimate_memory_neighborstruct(envdata, fastpodptr->pbc, fastpodptr->rcut, + fastpodptr->nelements); + allocate_memory_neighborstruct(); + estimate_memory_fastpod(traindata); + estimate_memory_fastpod(testdata); + allocate_memory_descriptorstruct(fastpodptr->nCoeffAll); - if (coeff_file != "") podArrayCopy(desc.c, podptr->pod.coeff, podptr->pod.nd); + if (coeff_file != "") podArrayCopy(desc.c, fastpodptr->coeff, fastpodptr->nCoeffAll); - // compute POD coefficients using least-squares method + if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { + environment_cluster_calculation(envdata); + memory->destroy(envdata.lattice); + memory->destroy(envdata.energy); + memory->destroy(envdata.stress); + memory->destroy(envdata.position); + memory->destroy(envdata.force); + memory->destroy(envdata.atomtype); + memory->destroy(envdata.we); + memory->destroy(envdata.wf); + } - least_squares_fit(traindata); + if (compute_descriptors == 0) { - // calculate errors for the training data set + // compute POD coefficients using least-squares method + if (coeff_file == "") { + least_squares_fit(traindata); - if ((traindata.training_analysis) && ((int) traindata.data_path.size() > 1) ) - error_analysis(traindata, desc.c); + if (comm->me == 0) { // save coefficients into a text file + std::string filename = traindata.filenametag + "_coefficients" + ".pod"; + FILE *fp = fopen(filename.c_str(), "w"); - // calculate errors for the test data set + int nCoeffAll = desc.nCoeffAll; + int n1 = 0, n2 = 0; + if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { + n1 = fastpodptr->nComponents * fastpodptr->Mdesc * fastpodptr->nelements; + n2 = fastpodptr->nComponents * fastpodptr->nClusters * fastpodptr->nelements; + } - if ((testdata.test_analysis) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path)) - error_analysis(testdata, desc.c); + fmt::print(fp, "model_coefficients: {} {} {}\n", nCoeffAll, n1, n2); + for (int count = 0; count < nCoeffAll; count++) { + fmt::print(fp, "{:<10.{}f}\n", desc.c[count], traindata.precision); + } + for (int count = 0; count < n1; count++) { + fmt::print(fp, "{:<10.{}f}\n", fastpodptr->Proj[count], 14); + } + for (int count = 0; count < n2; count++) { + fmt::print(fp, "{:<10.{}f}\n", fastpodptr->Centroids[count], 14); + } + fclose(fp); + } + } - // calculate energy and force for the training data set + // calculate errors for the training data set - if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) ) - energyforce_calculation(traindata, desc.c); + if ((traindata.training_analysis) && ((int) traindata.data_path.size() > 1)) + error_analysis(traindata, desc.c); - // calculate energy and force for the test data set + //error->all(FLERR, "stop after error_analysis"); - if ((testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path) ) - energyforce_calculation(testdata, desc.c); + // calculate energy and force for the training data set + + if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1)) + energyforce_calculation(traindata); + + if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && + (traindata.fraction == 1.0))) { + // calculate errors for the test data set + + if ((testdata.test_analysis) && ((int) testdata.data_path.size() > 1) && + (testdata.fraction > 0)) { + error_analysis(testdata, desc.c); + } + + // calculate energy and force for the test data set + + if ((testdata.test_analysis) && (testdata.test_calculation) && + ((int) testdata.data_path.size() > 1) && (testdata.fraction > 0)) + energyforce_calculation(testdata); + + // deallocate testing data + + if ((int) testdata.data_path.size() > 1 && (testdata.test_analysis) && + (testdata.fraction > 0)) { + memory->destroy(testdata.lattice); + memory->destroy(testdata.energy); + memory->destroy(testdata.stress); + memory->destroy(testdata.position); + memory->destroy(testdata.force); + memory->destroy(testdata.atomtype); + memory->destroy(testdata.we); + memory->destroy(testdata.wf); + } + } + } else if (compute_descriptors > 0) { + // compute and save POD descriptors + descriptors_calculation(traindata); + + if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0))) { + if ((int) testdata.data_path.size() > 1) { + descriptors_calculation(testdata); + memory->destroy(testdata.lattice); + memory->destroy(testdata.energy); + memory->destroy(testdata.stress); + memory->destroy(testdata.position); + memory->destroy(testdata.force); + memory->destroy(testdata.atomtype); + memory->destroy(testdata.we); + memory->destroy(testdata.wf); + } + } + } // deallocate training data - if ((int) traindata.data_path.size() > 1){ + if ((int) traindata.data_path.size() > 1) { memory->destroy(traindata.lattice); memory->destroy(traindata.energy); memory->destroy(traindata.stress); memory->destroy(traindata.position); memory->destroy(traindata.force); memory->destroy(traindata.atomtype); - } - - // deallocate testing data - - if ((int) testdata.data_path.size() > 1 && (testdata.data_path != traindata.data_path)){ - memory->destroy(testdata.lattice); - memory->destroy(testdata.energy); - memory->destroy(testdata.stress); - memory->destroy(testdata.position); - memory->destroy(testdata.force); - memory->destroy(testdata.atomtype); + memory->destroy(traindata.we); + memory->destroy(traindata.wf); } // deallocate descriptors - memory->destroy(desc.gd); - memory->destroy(desc.gdd); memory->destroy(desc.A); memory->destroy(desc.b); memory->destroy(desc.c); - memory->destroy(desc.tmpint); - - // deallocate neighbor data + memory->destroy(desc.bd); + memory->destroy(desc.pd); + memory->destroy(desc.gd); + memory->destroy(desc.gdd); + // // deallocate neighbor data memory->destroy(nb.alist); memory->destroy(nb.pairnum); memory->destroy(nb.pairnum_cumsum); memory->destroy(nb.pairlist); memory->destroy(nb.y); - delete podptr; + + delete fastpodptr; } -/* ---------------------------------------------------------------------- */ - int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, - std::string &file_extension, std::string &test_path, - std::string &training_path, std::string &filenametag, - const std::string &data_file) + std::string &file_extension, std::string &env_path, + std::string &test_path, std::string &training_path, + std::string &filenametag, const std::string &data_file, + std::string &group_weight_type, + std::unordered_map &we_map, + std::unordered_map &wf_map) { int precision = 8; @@ -143,60 +284,75 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, FILE *fpdata; if (comm->me == 0) { - fpdata = utils::open_potential(datafilename,lmp,nullptr); + fpdata = utils::open_potential(datafilename, lmp, nullptr); if (fpdata == nullptr) - error->one(FLERR,"Cannot open training data file {}: ", datafilename, utils::getsyserror()); + error->one(FLERR, "Cannot open training data file {}: ", datafilename, utils::getsyserror()); } // loop through lines of training data file and parse keywords - char line[MAXLINE] = {'\0'}; - char *ptr; + char line[MAXLINE], *ptr; int eof = 0; while (true) { if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpdata); + ptr = fgets(line, MAXLINE, fpdata); if (ptr == nullptr) { eof = 1; fclose(fpdata); } } - MPI_Bcast(&eof,1,MPI_INT,0,world); + MPI_Bcast(&eof, 1, MPI_INT, 0, world); if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world); // words = ptrs to all words in line // strip single and double quotes from words std::vector words; try { - words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + words = Tokenizer(utils::trim_comment(line), "\"' \t\n\r\f").as_vector(); } catch (TokenizerException &) { // ignore } if (words.size() == 0) continue; - const auto &keywd = words[0]; + auto keywd = words[0]; - if (words.size() != 2) - error->one(FLERR,"Improper POD file.", utils::getsyserror()); + if (words.size() != 2) error->one(FLERR, "Improper POD data file.", utils::getsyserror()); // settings for fitting weights - if (keywd == "fitting_weight_energy") fitting_weights[0] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fitting_weight_force") fitting_weights[1] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fitting_weight_stress") fitting_weights[2] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "error_analysis_for_training_data_set") fitting_weights[3] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "error_analysis_for_test_data_set") fitting_weights[4] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "energy_force_calculation_for_training_data_set") fitting_weights[5] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "energy_force_calculation_for_test_data_set") fitting_weights[6] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fraction_training_data_set") fitting_weights[7] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fraction_test_data_set") fitting_weights[8] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "randomize_training_data_set") fitting_weights[9] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "randomize_test_data_set") fitting_weights[10] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fitting_regularization_parameter") fitting_weights[11] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "precision_for_pod_coefficients") precision = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fitting_weight_energy") + fitting_weights[0] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "fitting_weight_force") + fitting_weights[1] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "fitting_weight_stress") + fitting_weights[2] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "error_analysis_for_training_data_set") + fitting_weights[3] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "error_analysis_for_test_data_set") + fitting_weights[4] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "energy_force_calculation_for_training_data_set") + fitting_weights[5] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "energy_force_calculation_for_test_data_set") + fitting_weights[6] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "fraction_training_data_set") + fitting_weights[7] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "fraction_test_data_set") + fitting_weights[8] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "randomize_training_data_set") + fitting_weights[9] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "randomize_test_data_set") + fitting_weights[10] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "fitting_regularization_parameter") + fitting_weights[11] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "precision_for_pod_coefficients") + precision = utils::inumeric(FLERR, words[1], false, lmp); + if (keywd == "save_pod_descriptors") + save_descriptors = utils::inumeric(FLERR, words[1], false, lmp); + if (keywd == "compute_pod_descriptors") + compute_descriptors = utils::inumeric(FLERR, words[1], false, lmp); // other settings @@ -204,7 +360,59 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, if (keywd == "file_extension") file_extension = words[1]; if (keywd == "path_to_training_data_set") training_path = words[1]; if (keywd == "path_to_test_data_set") test_path = words[1]; + if (keywd == "path_to_environment_configuration_set") env_path = words[1]; if (keywd == "basename_for_output_files") filenametag = words[1]; + + // group weight table + if (keywd == "group_weights") group_weight_type = words[1]; + if (std::strcmp(group_weight_type.c_str(), "table") == 0) { + // Read the table as a hash map. + // Get next line. + if (comm->me == 0) { + ptr = fgets(line, MAXLINE, fpdata); + if (ptr == nullptr) { + eof = 1; + fclose(fpdata); + } + } + MPI_Bcast(&eof, 1, MPI_INT, 0, world); + if (eof) break; + MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world); + // Tokenize. + try { + words = Tokenizer(utils::trim_comment(line), "\"' \t\n\r\f").as_vector(); + } catch (TokenizerException &) { + // ignore + } + int numwords = words.size(); + + // Loop over group table entries. + while (numwords == 3) { + + // Insert in map. + we_map[words[0]] = utils::numeric(FLERR, words[1], false, lmp); + wf_map[words[0]] = utils::numeric(FLERR, words[2], false, lmp); + + // Get next line. + if (comm->me == 0) { + ptr = fgets(line, MAXLINE, fpdata); + if (ptr == nullptr) { + eof = 1; + fclose(fpdata); + } + } + MPI_Bcast(&eof, 1, MPI_INT, 0, world); + if (eof) break; + MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world); + // Tokenize. + try { + words = Tokenizer(utils::trim_comment(line), "\"' \t\n\r\f").as_vector(); + } catch (TokenizerException &) { + // ignore + } + numwords = words.size(); + } + } } if (comm->me == 0) { @@ -213,6 +421,8 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, utils::logmesg(lmp, "file extension: {}\n", file_extension); utils::logmesg(lmp, "path to training data set: {}\n", training_path); utils::logmesg(lmp, "path to test data set: {}\n", test_path); + utils::logmesg(lmp, "path to environment configuration set: {}\n", env_path); + utils::logmesg(lmp, "basename for output files: {}\n", filenametag); utils::logmesg(lmp, "training fraction: {}\n", fitting_weights[7]); utils::logmesg(lmp, "test fraction: {}\n", fitting_weights[8]); utils::logmesg(lmp, "randomize training data set: {}\n", fitting_weights[9]); @@ -224,36 +434,40 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, utils::logmesg(lmp, "fitting weight for energy: {}\n", fitting_weights[0]); utils::logmesg(lmp, "fitting weight for force: {}\n", fitting_weights[1]); utils::logmesg(lmp, "fitting weight for stress: {}\n", fitting_weights[2]); - utils::logmesg(lmp, "fitting regularization parameter: {}\n", fitting_weights[11]); + utils::logmesg(lmp, "save pod descriptors: {}\n", save_descriptors); + utils::logmesg(lmp, "compute pod descriptors: {}\n", compute_descriptors); utils::logmesg(lmp, "**************** End of Data File ****************\n"); } return precision; } -void FitPOD::get_exyz_files(std::vector& files, const std::string &datapath, - const std::string &extension) +void FitPOD::get_exyz_files(std::vector &files, std::vector &group_names, + const std::string &datapath, const std::string &extension) { auto allfiles = platform::list_directory(datapath); std::sort(allfiles.begin(), allfiles.end()); for (const auto &fname : allfiles) { - if (utils::strmatch(fname, fmt::format(".*\\.{}$", extension))) + if (utils::strmatch(fname, fmt::format(".*\\.{}$", extension))) { files.push_back(datapath + platform::filepathsep + fname); + int start_pos_erase = fname.find(extension) - 1; + std::string substr = fname.substr(0, start_pos_erase); + group_names.push_back(substr); + } } } -int FitPOD::get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, std::string file) +int FitPOD::get_number_atom_exyz(std::vector &num_atom, int &num_atom_sum, std::string file) { std::string filename = std::move(file); FILE *fp; if (comm->me == 0) { - fp = utils::open_potential(filename,lmp,nullptr); + fp = utils::open_potential(filename, lmp, nullptr); if (fp == nullptr) - error->one(FLERR,"Cannot open POD coefficient file {}: ", filename, utils::getsyserror()); + error->one(FLERR, "Cannot open POD coefficient file {}: ", filename, utils::getsyserror()); } - char line[MAXLINE] = {'\0'}; - char *ptr; + char line[MAXLINE], *ptr; int eof = 0; int num_configs = 0; num_atom_sum = 0; @@ -262,22 +476,22 @@ int FitPOD::get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, while (true) { if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); + ptr = fgets(line, MAXLINE, fp); if (ptr == nullptr) { eof = 1; fclose(fp); } } - MPI_Bcast(&eof,1,MPI_INT,0,world); + MPI_Bcast(&eof, 1, MPI_INT, 0, world); if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world); // words = ptrs to all words in line // strip single and double quotes from words std::vector words; try { - words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + words = Tokenizer(utils::trim_comment(line), "\"' \t\n\r\f").as_vector(); } catch (TokenizerException &) { // ignore } @@ -286,7 +500,7 @@ int FitPOD::get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, int natom; if (words.size() == 1) { - natom = utils::inumeric(FLERR,words[0],false,lmp); + natom = utils::inumeric(FLERR, words[0], false, lmp); num_atom.push_back(natom); num_configs += 1; num_atom_sum += natom; @@ -295,38 +509,38 @@ int FitPOD::get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, return num_configs; } -int FitPOD::get_number_atoms(std::vector& num_atom, std::vector &num_atom_sum, std::vector& num_config, std::vector training_files) +int FitPOD::get_number_atoms(std::vector &num_atom, std::vector &num_atom_sum, + std::vector &num_config, std::vector training_files) { - int nfiles = training_files.size(); // number of files + int nfiles = training_files.size(); // number of files int d, n; - for (int i=0; i species) +void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, double *we, double *wf, + double *pos, double *forces, int *atomtype, std::string file, + std::vector species, double we_group, double wf_group) { std::string filename = std::move(file); FILE *fp; if (comm->me == 0) { - fp = utils::open_potential(filename,lmp,nullptr); + fp = utils::open_potential(filename, lmp, nullptr); if (fp == nullptr) - error->one(FLERR,"Cannot open POD coefficient file {}: ", filename, utils::getsyserror()); + error->one(FLERR, "Cannot open POD coefficient file {}: ", filename, utils::getsyserror()); } - char line[MAXLINE] = {'\0'}; - char *ptr; + char line[MAXLINE], *ptr; int eof = 0; int cfi = 0; int nat = 0; @@ -336,34 +550,36 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou while (true) { if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); + ptr = fgets(line, MAXLINE, fp); if (ptr == nullptr) { eof = 1; fclose(fp); } } - MPI_Bcast(&eof,1,MPI_INT,0,world); + MPI_Bcast(&eof, 1, MPI_INT, 0, world); if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world); // words = ptrs to all words in line // strip single and double quotes from words std::vector words; try { - words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + words = Tokenizer(utils::trim_comment(line), "\"' \t\n\r\f").as_vector(); } catch (TokenizerException &) { // ignore } if (words.size() == 0) continue; - ValueTokenizer text(utils::trim_comment(line),"\"' \t\n\r\f"); + ValueTokenizer text(utils::trim_comment(line), "\"' \t\n\r\f"); if (text.contains("attice")) { // find the word containing "lattice" - auto it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("attice") != std::string::npos; }); + auto it = std::find_if(words.begin(), words.end(), [](const std::string &str) { + return str.find("attice") != std::string::npos; + }); // get index of element from iterator @@ -374,65 +590,77 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou // lattice numbers start at index + 1 for (int k = 0; k < 9; k++) { - lattice[k + 9*cfi] = utils::numeric(FLERR,words[index+1+k],false,lmp); + lattice[k + 9 * cfi] = utils::numeric(FLERR, words[index + 1 + k], false, lmp); } } else { // lattice numbers start at index + 2 for (int k = 0; k < 9; k++) { - lattice[k + 9*cfi] = utils::numeric(FLERR,words[index+2+k],false,lmp); + lattice[k + 9 * cfi] = utils::numeric(FLERR, words[index + 2 + k], false, lmp); } } - // find the word containing "energy" + if (compute_descriptors == 0) { - it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("nergy") != std::string::npos; }); + // find the word containing "energy" - // get index of element from iterator + it = std::find_if(words.begin(), words.end(), [](const std::string &str) { + return str.find("nergy") != std::string::npos; + }); - index = std::distance(words.begin(), it); + // get index of element from iterator - if (words[index].find("=") != std::string::npos) { + index = std::distance(words.begin(), it); - // energy is after "=" inside this string + if (words[index].find("=") != std::string::npos) { - std::size_t found = words[index].find("="); - energy[cfi] = utils::numeric(FLERR,words[index].substr(found+1),false,lmp); - } else { + // energy is after "=" inside this string - // energy is at index + 2 + std::size_t found = words[index].find("="); + energy[cfi] = utils::numeric(FLERR, words[index].substr(found + 1), false, lmp); + } else { - energy[cfi] = utils::numeric(FLERR,words[index+2],false,lmp); + // energy is at index + 2 - } - - // find the word containing "stress" - - it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("tress") != std::string::npos; }); - - // get index of element from iterator - - index = std::distance(words.begin(), it); - - if (words[index].find("=") != std::string::npos) { - - // stress numbers start at index + 1 - - for (int k = 0; k < 9; k++) { - stress[k + 9*cfi] = utils::numeric(FLERR,words[index+1+k],false,lmp); + energy[cfi] = utils::numeric(FLERR, words[index + 2], false, lmp); } - } else { - // lattice numbers start at index + 2 + // find the word containing "stress" - for (int k = 0; k < 9; k++) { - stress[k + 9*cfi] = utils::numeric(FLERR,words[index+2+k],false,lmp); + it = std::find_if(words.begin(), words.end(), [](const std::string &str) { + return str.find("tress") != std::string::npos; + }); + + // get index of element from iterator + + index = std::distance(words.begin(), it); + + if (index < std::distance(words.begin(), words.end())) { + if (words[index].find("=") != std::string::npos) { + + // stress numbers start at index + 1 + + for (int k = 0; k < 9; k++) { + stress[k + 9 * cfi] = utils::numeric(FLERR, words[index + 1 + k], false, lmp); + } + } else { + + // lattice numbers start at index + 2 + + for (int k = 0; k < 9; k++) { + stress[k + 9 * cfi] = utils::numeric(FLERR, words[index + 2 + k], false, lmp); + } + } } } + // set fitting weights for this config + + we[cfi] = we_group; + wf[cfi] = wf_group; + cfi += 1; - } // loop over atoms @@ -440,37 +668,43 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou else if (words.size() > 1) { for (int ii = 0; ii < ns; ii++) - if (species[ii] == words[0]) - atomtype[nat] = ii+1; + if (species[ii] == words[0]) atomtype[nat] = ii + 1; - for (int k = 0; k < 6; k++) { - if (k <= 2) pos[k + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); - if (k > 2 ) forces[k-3 + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); + if (compute_descriptors > 0) { + for (int k = 0; k < 3; k++) + pos[k + 3 * nat] = utils::numeric(FLERR, words[1 + k], false, lmp); + } else { + for (int k = 0; k < 6; k++) { + if (k <= 2) pos[k + 3 * nat] = utils::numeric(FLERR, words[1 + k], false, lmp); + if (k > 2) forces[k - 3 + 3 * nat] = utils::numeric(FLERR, words[1 + k], false, lmp); + } } + nat += 1; } } } -void FitPOD::get_data(datastruct &data, const std::vector& species) +void FitPOD::get_data(datastruct &data, const std::vector &species) { - get_exyz_files(data.data_files, data.data_path, data.file_extension); - data.num_atom_sum = get_number_atoms(data.num_atom, data.num_atom_each_file, data.num_config, data.data_files); + get_exyz_files(data.data_files, data.group_names, data.data_path, data.file_extension); + data.num_atom_sum = + get_number_atoms(data.num_atom, data.num_atom_each_file, data.num_config, data.data_files); data.num_config_sum = data.num_atom.size(); size_t maxname = 9; - for (const auto &fname : data.data_files) maxname = MAX(maxname,fname.size()); - maxname -= data.data_path.size()+1; - const std::string sepline(maxname+46, '-'); + for (const auto &fname : data.data_files) maxname = MAX(maxname, fname.size()); + maxname -= data.data_path.size() + 1; + const std::string sepline(maxname + 46, '-'); if (comm->me == 0) - utils::logmesg(lmp, "{}\n {:^{}} | number of configurations | number of atoms\n{}\n", - sepline, "data file", maxname, sepline); + utils::logmesg(lmp, "{}\n {:^{}} | number of configurations | number of atoms\n{}\n", sepline, + "data file", maxname, sepline); int i = 0; for (const auto &fname : data.data_files) { - std::string filename = fname.substr(data.data_path.size()+1); + std::string filename = fname.substr(data.data_path.size() + 1); data.filenames.push_back(filename); if (comm->me == 0) - utils::logmesg(lmp, " {:<{}} | {:>10} | {:>8}\n", - filename, maxname, data.num_config[i], data.num_atom_each_file[i]); + utils::logmesg(lmp, " {:<{}} | {:>10} | {:>8}\n", filename, maxname, + data.num_config[i], data.num_atom_each_file[i]); ++i; } if (comm->me == 0) { @@ -480,24 +714,44 @@ void FitPOD::get_data(datastruct &data, const std::vector& species) utils::logmesg(lmp, "number of atoms in all files: {}\n", data.num_atom_sum); } - if (data.data_files.size() < 1) error->all(FLERR, "Cannot fit potential without data files"); + if (data.data_files.size() < 1) + error->all(FLERR, + "Cannot fit potential without data files. The data paths may not be valid. Please " + "check the data paths in the POD data file."); int n = data.num_config_sum; - memory->create(data.lattice, 9*n, "fitpod:lattice"); - memory->create(data.stress, 9*n, "fitpod:stress"); + memory->create(data.lattice, 9 * n, "fitpod:lattice"); + memory->create(data.stress, 9 * n, "fitpod:stress"); memory->create(data.energy, n, "fitpod:energy"); + // Group weights have same size as energy. + memory->create(data.we, n, "fitpod:we"); + memory->create(data.wf, n, "fitpod:wf"); + n = data.num_atom_sum; - memory->create(data.position, 3*n, "fitpod:position"); - memory->create(data.force, 3*n, "fitpod:force"); + memory->create(data.position, 3 * n, "fitpod:position"); + memory->create(data.force, 3 * n, "fitpod:force"); memory->create(data.atomtype, n, "fitpod:atomtype"); - int nfiles = data.data_files.size(); // number of files + double we_group, wf_group; // group weights + int nfiles = data.data_files.size(); // number of files int nconfigs = 0; int natoms = 0; - for (int i=0; i& species) int len = data.num_atom.size(); data.num_atom_min = podArrayMin(&data.num_atom[0], len); data.num_atom_max = podArrayMax(&data.num_atom[0], len); - data.num_atom_cumsum.resize(len+1); - podCumsum(&data.num_atom_cumsum[0], &data.num_atom[0], len+1); + data.num_atom_cumsum.resize(len + 1); + podCumsum(&data.num_atom_cumsum[0], &data.num_atom[0], len + 1); - data.num_config_cumsum.resize(nfiles+1); - podCumsum(&data.num_config_cumsum[0], &data.num_config[0], nfiles+1); + data.num_config_cumsum.resize(nfiles + 1); + podCumsum(&data.num_config_cumsum[0], &data.num_config[0], nfiles + 1); // convert all structures to triclinic system constexpr int DIM = 3; - double Qmat[DIM*DIM]; - for (int ci=0; ci FitPOD::linspace(int start_in, int end_in, int num_in) int elm; if (num == 0) { return linspaced; } - if (num == 1) - { + if (num == 1) { elm = (int) std::round(start); linspaced.push_back(elm); return linspaced; @@ -559,8 +812,7 @@ std::vector FitPOD::linspace(int start_in, int end_in, int num_in) double delta = (end - start) / (num - 1); - for(int i=0; i < num-1; ++i) - { + for (int i = 0; i < num - 1; ++i) { elm = (int) std::round(start + delta * i); linspaced.push_back(elm); } @@ -576,15 +828,14 @@ std::vector FitPOD::shuffle(int start_in, int end_in, int num_in) int sz = end_in - start_in + 1; std::vector myvector(sz); - for (int i = 0; i shuffle_vec(num_in); - for (int i = 0; i FitPOD::select(int n, double fraction, int randomize) { std::vector selected; - int m = (int) std::round(n*fraction); + int m = (int) std::round(n * fraction); m = MAX(m, 1); - selected = (randomize==1) ? shuffle(1, n, m) : linspace(1, n, m); + selected = (randomize == 1) ? shuffle(1, n, m) : linspace(1, n, m); return selected; } @@ -607,28 +858,30 @@ void FitPOD::select_data(datastruct &newdata, const datastruct &data) int randomize = data.randomize; if (comm->me == 0) { - if (randomize==1) - utils::logmesg(lmp, "Select {} fraction of the data set at random using shuffle\n", data.fraction); + if (randomize == 1) + utils::logmesg(lmp, "Select {} fraction of the data set at random using shuffle\n", + data.fraction); else - utils::logmesg(lmp, "Select {} fraction of the data set deterministically using linspace\n", data.fraction); + utils::logmesg(lmp, "Select {} fraction of the data set deterministically using linspace\n", + data.fraction); } - int nfiles = data.data_files.size(); // number of files + int nfiles = data.data_files.size(); // number of files std::vector> selected(nfiles); newdata.num_config.resize(nfiles); - newdata.num_config_cumsum.resize(nfiles+1); + newdata.num_config_cumsum.resize(nfiles + 1); newdata.num_atom_each_file.resize(nfiles); for (int file = 0; file < nfiles; file++) { int nconfigs = data.num_config[file]; selected[file] = select(nconfigs, fraction, randomize); - int ns = (int) selected[file].size(); // number of selected configurations + int ns = (int) selected[file].size(); // number of selected configurations newdata.num_config[file] = ns; int num_atom_sum = 0; - for (int ii=0; ii < ns; ii++) { // loop over each selected configuration in a file - int ci = data.num_config_cumsum[file] + selected[file][ii] - 1; + for (int ii = 0; ii < ns; ii++) { // loop over each selected configuration in a file + int ci = data.num_config_cumsum[file] + selected[file][ii] - 1; int natom = data.num_atom[ci]; newdata.num_atom.push_back(natom); num_atom_sum += natom; @@ -638,27 +891,31 @@ void FitPOD::select_data(datastruct &newdata, const datastruct &data) int len = newdata.num_atom.size(); newdata.num_atom_min = podArrayMin(&newdata.num_atom[0], len); newdata.num_atom_max = podArrayMax(&newdata.num_atom[0], len); - newdata.num_atom_cumsum.resize(len+1); - podCumsum(&newdata.num_atom_cumsum[0], &newdata.num_atom[0], len+1); + newdata.num_atom_cumsum.resize(len + 1); + podCumsum(&newdata.num_atom_cumsum[0], &newdata.num_atom[0], len + 1); newdata.num_atom_sum = newdata.num_atom_cumsum[len]; - podCumsum(&newdata.num_config_cumsum[0], &newdata.num_config[0], nfiles+1); + podCumsum(&newdata.num_config_cumsum[0], &newdata.num_config[0], nfiles + 1); newdata.num_config_sum = newdata.num_atom.size(); - int n = data.num_config_sum; - memory->create(newdata.lattice, 9*n, "fitpod:newdata_lattice"); - memory->create(newdata.stress, 9*n, "fitpod:newdata_stress"); + int n = newdata.num_config_sum; + memory->create(newdata.lattice, 9 * n, "fitpod:newdata_lattice"); + memory->create(newdata.stress, 9 * n, "fitpod:newdata_stress"); memory->create(newdata.energy, n, "fitpod:newdata_energy"); - n = data.num_atom_sum; - memory->create(newdata.position, 3*n, "fitpod:newdata_position"); - memory->create(newdata.force, 3*n, "fitpod:newdata_force"); + // Group weights have same size as energy. + memory->create(newdata.we, n, "fitpod:we"); + memory->create(newdata.wf, n, "fitpod:wf"); + + n = newdata.num_atom_sum; + memory->create(newdata.position, 3 * n, "fitpod:newdata_position"); + memory->create(newdata.force, 3 * n, "fitpod:newdata_force"); memory->create(newdata.atomtype, n, "fitpod:newdata_atomtype"); int cn = 0; int dim = 3; for (int file = 0; file < nfiles; file++) { - int ns = (int) selected[file].size(); // number of selected configurations - for (int ii=0; ii < ns; ii++) { // loop over each selected configuration in a file - int ci = data.num_config_cumsum[file] + selected[file][ii] - 1; + int ns = (int) selected[file].size(); // number of selected configurations + for (int ii = 0; ii < ns; ii++) { // loop over each selected configuration in a file + int ci = data.num_config_cumsum[file] + selected[file][ii] - 1; int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; @@ -666,23 +923,27 @@ void FitPOD::select_data(datastruct &newdata, const datastruct &data) int natomnew_cumsum = newdata.num_atom_cumsum[cn]; if (natom != natomnew) - error->all(FLERR,"number of atoms in the new data set must be the same as that in the old data set."); + error->all( + FLERR, + "number of atoms in the new data set must be the same as that in the old data set."); int *atomtype = &data.atomtype[natom_cumsum]; - double *position = &data.position[dim*natom_cumsum]; - double *force = &data.force[dim*natom_cumsum]; + double *position = &data.position[dim * natom_cumsum]; + double *force = &data.force[dim * natom_cumsum]; newdata.energy[cn] = data.energy[ci]; - for (int j=0; j<9; j++) { - newdata.stress[j+9*cn] = data.stress[j+9*ci]; - newdata.lattice[j+9*cn] = data.lattice[j+9*ci]; + newdata.we[cn] = data.we[ci]; + newdata.wf[cn] = data.wf[ci]; + for (int j = 0; j < 9; j++) { + newdata.stress[j + 9 * cn] = data.stress[j + 9 * ci]; + newdata.lattice[j + 9 * cn] = data.lattice[j + 9 * ci]; } - for (int na=0; name == 0) - utils::logmesg(lmp, "{:-<{}}\n {:^{}} | # configs (selected) | # atoms (selected) " + utils::logmesg(lmp, + "{:-<{}}\n {:^{}} | # configs (selected) | # atoms (selected) " "| # configs (original) | # atoms (original)\n{:-<{}}\n", - "", maxname+90, "data_file", maxname, "", maxname+90); - for (int i=0; i< (int) newdata.data_files.size(); i++) { - std::string filename = newdata.data_files[i].substr(newdata.data_path.size()+1,newdata.data_files[i].size()); + "", maxname + 90, "data_file", maxname, "", maxname + 90); + for (int i = 0; i < (int) newdata.data_files.size(); i++) { + std::string filename = + newdata.data_files[i].substr(newdata.data_path.size() + 1, newdata.data_files[i].size()); newdata.filenames.emplace_back(filename.c_str()); if (comm->me == 0) - utils::logmesg(lmp, " {:<{}} | {:>8} | {:>8} | {:>8} | {:>8}\n", - newdata.filenames[i], maxname, newdata.num_config[i], newdata.num_atom_each_file[i], - data.num_config[i], data.num_atom_each_file[i]); + utils::logmesg( + lmp, " {:<{}} | {:>8} | {:>8} | {:>8} | {:>8}\n", + newdata.filenames[i], maxname, newdata.num_config[i], newdata.num_atom_each_file[i], + data.num_config[i], data.num_atom_each_file[i]); } if (comm->me == 0) { - utils::logmesg(lmp, "{:-<{}}\nnumber of files: {}\n", "", maxname+90, newdata.data_files.size()); - utils::logmesg(lmp, "number of configurations in all files (selected and original): {} and {}\n", newdata.num_config_sum, data.num_config_sum); - utils::logmesg(lmp, "number of atoms in all files (selected and original: {} and {}\n", newdata.num_atom_sum, data.num_atom_sum); + utils::logmesg(lmp, "{:-<{}}\nnumber of files: {}\n", "", maxname + 90, + newdata.data_files.size()); + utils::logmesg(lmp, + "number of configurations in all files (selected and original): {} and {}\n", + newdata.num_config_sum, data.num_config_sum); + utils::logmesg(lmp, "number of atoms in all files (selected and original: {} and {}\n", + newdata.num_atom_sum, data.num_atom_sum); } } -void FitPOD::read_data_files(const std::string& data_file, const std::vector& species) +void FitPOD::read_data_files(const std::string &data_file, const std::vector &species) { datastruct data; // read data input file to datastruct - data.precision = read_data_file(data.fitting_weights, data.file_format, data.file_extension, - testdata.data_path, data.data_path, data.filenametag, data_file); + data.precision = + read_data_file(data.fitting_weights, data.file_format, data.file_extension, envdata.data_path, + testdata.data_path, data.data_path, data.filenametag, data_file, + data.group_weight_type, data.we_map, data.wf_map); data.training_analysis = (int) data.fitting_weights[3]; data.test_analysis = (int) data.fitting_weights[4]; @@ -737,7 +1007,7 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vector 1) get_data(traindata, species); else - error->all(FLERR,"data set is not found"); + error->all(FLERR, "data set is not found"); if (comm->me == 0) utils::logmesg(lmp, "**************** End of Training Data Set ****************\n"); } else { @@ -746,7 +1016,7 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vector 1) get_data(data, species); else - error->all(FLERR,"data set is not found"); + error->all(FLERR, "data set is not found"); if (comm->me == 0) utils::logmesg(lmp, "**************** End of Training Data Set ****************\n"); @@ -764,80 +1034,127 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vectordestroy(data.atomtype); } - if (((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path)) { + testdata.fraction = traindata.fitting_weights[8]; + testdata.test_analysis = traindata.test_analysis; + testdata.filenametag = traindata.filenametag; + + if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { + envdata.filenametag = traindata.filenametag; + envdata.file_format = traindata.file_format; + envdata.file_extension = traindata.file_extension; + int tmp = compute_descriptors; + compute_descriptors = 1; + if (comm->me == 0) + utils::logmesg(lmp, + "**************** Begin of Environment Configuration Set ****************\n"); + get_data(envdata, species); + if (comm->me == 0) + utils::logmesg(lmp, + "**************** End of Environment Configuration Set ****************\n"); + compute_descriptors = tmp; + } + + if ((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && + (traindata.fraction == 1.0)) { + testdata.data_path = traindata.data_path; + } else if (((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) && + (testdata.test_analysis)) { testdata.training = 0; testdata.file_format = traindata.file_format; testdata.file_extension = traindata.file_extension; testdata.training_analysis = traindata.training_analysis; - testdata.test_analysis = traindata.test_analysis; testdata.training_calculation = traindata.training_calculation; testdata.test_calculation = traindata.test_calculation; - testdata.fraction = traindata.fitting_weights[8]; testdata.randomize = (int) traindata.fitting_weights[10]; - if (comm->me == 0) - utils::logmesg(lmp, "**************** Begin of Test Data Set ****************\n"); - get_data(testdata, species); - if (comm->me == 0) - utils::logmesg(lmp, "**************** End of Test Data Set ****************\n"); - } - else { + + if (testdata.fraction >= 1.0) { + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin of Test Data Set ****************\n"); + get_data(testdata, species); + if (comm->me == 0) + utils::logmesg(lmp, "**************** End of Test Data Set ****************\n"); + } else { + datastruct datatm; + testdata.copydatainfo(datatm); + + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin of Test Data Set ****************\n"); + get_data(datatm, species); + if (comm->me == 0) + utils::logmesg(lmp, "**************** End of Test Data Set ****************\n"); + + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin of Select Test Data Set ****************\n"); + select_data(testdata, datatm); + if (comm->me == 0) + utils::logmesg(lmp, "**************** End of Select Test Data Set ****************\n"); + + memory->destroy(datatm.lattice); + memory->destroy(datatm.energy); + memory->destroy(datatm.stress); + memory->destroy(datatm.position); + memory->destroy(datatm.force); + memory->destroy(datatm.atomtype); + } + } else { testdata.data_path = traindata.data_path; } } -int FitPOD::latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx) +int FitPOD::latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, + double rcut, int *pbc, int nx) { - int m=0, n=0, p=0; - if (pbc[0] == 1) m = (int) ceil(rcut/a1[0]); - if (pbc[1] == 1) n = (int) ceil(rcut/a2[1]); - if (pbc[2] == 1) p = (int) ceil(rcut/a3[2]); + int m = 0, n = 0, p = 0; + if (pbc[0] == 1) m = (int) ceil(rcut / a1[0]); + if (pbc[1] == 1) n = (int) ceil(rcut / a2[1]); + if (pbc[2] == 1) p = (int) ceil(rcut / a3[2]); // index for the center lattice - int ind = m + (2*m+1)*(n) + (2*m+1)*(2*n+1)*(p); + int ind = m + (2 * m + 1) * (n) + (2 * m + 1) * (2 * n + 1) * (p); // number of lattices - int nl = (2*m+1)*(2*n+1)*(2*p+1); + int nl = (2 * m + 1) * (2 * n + 1) * (2 * p + 1); - for (int j=0; j<3*nx; j++) - y[j] = x[j]; + for (int j = 0; j < 3 * nx; j++) y[j] = x[j]; int q = nx; - for (int i = 0; i < (2*p+1); i++) - for (int j = 0; j < (2*n+1); j++) - for (int k = 0; k < (2*m+1); k++) { - int ii = k + (2*m+1)*j + (2*m+1)*(2*n+1)*i; + for (int i = 0; i < (2 * p + 1); i++) + for (int j = 0; j < (2 * n + 1); j++) + for (int k = 0; k < (2 * m + 1); k++) { + int ii = k + (2 * m + 1) * j + (2 * m + 1) * (2 * n + 1) * i; if (ii != ind) { - double x0 = a1[0]*(k - m) + a2[0]*(j - n) + a3[0]*(i - p); - double x1 = a1[1]*(k - m) + a2[1]*(j - n) + a3[1]*(i - p); - double x2 = a1[2]*(k - m) + a2[2]*(j - n) + a3[2]*(i - p); - for (int jj=0; jj SMALL) && (rijsq <= rcutsq)) { + for (int j = 0; j < N; j++) { + double *rj = &r[dim * j]; + double rijsq = (ri[0] - rj[0]) * (ri[0] - rj[0]) + (ri[1] - rj[1]) * (ri[1] - rj[1]) + + (ri[2] - rj[2]) * ((ri[2] - rj[2])); + if ((rijsq > SMALL) && (rijsq <= rcutsq)) { inc += 1; neighlist[k] = j; k += 1; @@ -848,320 +1165,413 @@ int FitPOD::podneighborlist(int *neighlist, int *numneigh, double *r, double rcu return k; } -int FitPOD::podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, int *numneighsum, - double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx) +int FitPOD::podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, + int *numneighsum, double *x, double *a1, double *a2, double *a3, + double rcut, int *pbc, int nx) { - double rcutsq = rcut*rcut; + double rcutsq = rcut * rcut; int dim = 3, nl = 0, nn = 0; // number of lattices nl = latticecoords(y, alist, x, a1, a2, a3, rcut, pbc, nx); - int N = nx*nl; + int N = nx * nl; // total number of neighbors nn = podneighborlist(neighlist, numneigh, y, rcutsq, nx, N, dim); - podCumsum(numneighsum, numneigh, nx+1); + podCumsum(numneighsum, numneigh, nx + 1); return nn; } -void FitPOD::allocate_memory(const datastruct &data) +void FitPOD::estimate_memory_neighborstruct(const datastruct &data, int *pbc, double rcut, + int nelements) { - int nd = podptr->pod.nd; - memory->create(desc.gd, nd, "fitpod:desc_gd"); - memory->create(desc.A, nd*nd, "fitpod:desc_A"); - memory->create(desc.b, nd, "fitpod:desc_b"); - memory->create(desc.c, nd, "fitpod:desc_c"); - podArraySetValue(desc.A, 0.0, nd*nd); - podArraySetValue(desc.b, 0.0, nd); - podArraySetValue(desc.c, 0.0, nd); - int dim = 3; int natom_max = data.num_atom_max; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nelements = podptr->pod.nelements; - int nbesselpars = podptr->pod.nbesselpars; - int nrbf2 = podptr->pod.nbf2; - int nabf3 = podptr->pod.nabf3; - int nrbf3 = podptr->pod.nrbf3; - int *pdegree2 = podptr->pod.twobody; - int *pdegree3 = podptr->pod.threebody; - int *pbc = podptr->pod.pbc; - double rcut = podptr->pod.rcut; + int m = 0, n = 0, p = 0, nl = 0, ny = 0, na = 0, np = 0; - int Nj=0, Nij=0; - int m=0, n=0, p=0, nl=0, ny=0, na=0, np=0; - - for (int ci=0; ci<(int) data.num_atom.size(); ci++) - { + for (int ci = 0; ci < (int) data.num_atom.size(); ci++) { int natom = data.num_atom[ci]; - double *lattice = &data.lattice[9*ci]; + double *lattice = &data.lattice[9 * ci]; double *a1 = &lattice[0]; double *a2 = &lattice[3]; double *a3 = &lattice[6]; - if (pbc[0] == 1) m = (int) ceil(rcut/a1[0]); - if (pbc[1] == 1) n = (int) ceil(rcut/a2[1]); - if (pbc[2] == 1) p = (int) ceil(rcut/a3[2]); + if (pbc[0] == 1) m = (int) ceil(rcut / a1[0]); + if (pbc[1] == 1) n = (int) ceil(rcut / a2[1]); + if (pbc[2] == 1) p = (int) ceil(rcut / a3[2]); // number of lattices - nl = (2*m+1)*(2*n+1)*(2*p+1); - ny = MAX(ny,dim*natom*nl); - na = MAX(na, natom*nl); - np = MAX(np, natom*natom*nl); + nl = (2 * m + 1) * (2 * n + 1) * (2 * p + 1); + ny = MAX(ny, dim * natom * nl); + na = MAX(na, natom * nl); + np = MAX(np, natom * natom * nl); } - memory->create(nb.y, ny, "fitpod:nb_y"); - memory->create(nb.alist, na, "fitpod:nb_alist"); - memory->create(nb.pairnum, natom_max, "fitpod:nb_pairnum"); - memory->create(nb.pairnum_cumsum, natom_max+1, "fitpod:nb_pairnum_cumsum"); - memory->create(nb.pairlist, np, "fitpod:nb_pairlist"); + nb.natom_max = MAX(nb.natom_max, natom_max); + nb.sze = nelements * nelements; + nb.sza = MAX(nb.sza, na); + nb.szy = MAX(nb.szy, ny); + nb.szp = MAX(nb.szp, np); +} - nb.natom_max = natom_max; - nb.sze = nelements*nelements; - nb.sza = na; - nb.szy = ny; - nb.szp = np; +void FitPOD::allocate_memory_neighborstruct() +{ + memory->create(nb.y, nb.szy, "fitpod:nb_y"); + memory->create(nb.alist, nb.sza, "fitpod:nb_alist"); + memory->create(nb.pairnum, nb.natom_max, "fitpod:nb_pairnum"); + memory->create(nb.pairnum_cumsum, nb.natom_max + 1, "fitpod:nb_pairnum_cumsum"); + memory->create(nb.pairlist, nb.szp, "fitpod:nb_pairlist"); +} - if (comm->me == 0) - utils::logmesg(lmp,"**************** Begin of Memory Allocation ****************\n"); - - int szd = 0, szi=0, szsnap=0; - for (int ci=0; ci<(int) data.num_atom.size(); ci++) - { - int natom = data.num_atom[ci]; - int natom_cumsum = data.num_atom_cumsum[ci]; - double *x = &data.position[dim*natom_cumsum]; - double *lattice = &data.lattice[9*ci]; - double *a1 = &lattice[0]; - double *a2 = &lattice[3]; - double *a3 = &lattice[6]; - - Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, x, a1, a2, a3, rcut, pbc, natom); - - int ns2 = pdegree2[0]*nbesselpars + pdegree2[1]; - int ns3 = pdegree3[0]*nbesselpars + pdegree3[1]; - - int szd1 = 3*Nij+ (1+dim)*Nij*MAX(nrbf2+ns2,nrbf3+ns3) + (nabf3+1)*7; - int szi1 = 6*Nij + 2*natom+1 + (Nj-1)*Nj; - szd = MAX(szd, szd1); - szi = MAX(szi, szi1); - - if (podptr->sna.twojmax>0) { - szd1 = 0; - szd1 += Nij*dim; // rij - szd1 += MAX(2*podptr->sna.idxu_max*Nij, 2*podptr->sna.idxz_max*podptr->sna.ndoubles*natom); // (Ur, Ui) and (Zr, Zi) - szd1 += 2*podptr->sna.idxu_max*dim*Nij; // dUr, dUi - szd1 += MAX(podptr->sna.idxb_max*podptr->sna.ntriples*dim*Nij, 2*podptr->sna.idxu_max*podptr->sna.nelements*natom); // dblist and (Utotr, Utoti) - szsnap = MAX(szsnap, szd1); - } - } - - szd = MAX(szsnap, szd); - szd = MAX(natom_max*(nd1+nd2+nd3+nd4) + szd, dim*natom_max*(nd-nd1-nd2-nd3-nd4)); - szd = dim*natom_max*(nd1+nd2+nd3+nd4) + szd; - - // gdd includes linear descriptors derivatives, quadratic descriptors derivatives and temporary memory - - memory->create(desc.gdd, szd, "fitpod:desc_gdd"); - memory->create(desc.tmpint, szi, "fitpod:desc_tmpint"); - desc.szd = szd; - desc.szi = szi; +void FitPOD::allocate_memory_descriptorstruct(int nCoeffAll) +{ + memory->create(desc.bd, nb.natom_max * fastpodptr->Mdesc, "fitpod:desc_ld"); + memory->create(desc.pd, nb.natom_max * fastpodptr->nClusters, "fitpod:desc_ld"); + memory->create(desc.gd, nCoeffAll, "fitpod:desc_gd"); + memory->create(desc.A, nCoeffAll * nCoeffAll, "fitpod:desc_A"); + memory->create(desc.b, nCoeffAll, "fitpod:desc_b"); + memory->create(desc.c, nCoeffAll, "fitpod:desc_c"); + memory->create(desc.gdd, desc.szd, "fitpod:desc_gdd"); + podArraySetValue(desc.A, 0.0, nCoeffAll * nCoeffAll); + podArraySetValue(desc.b, 0.0, nCoeffAll); + podArraySetValue(desc.c, 0.0, nCoeffAll); if (comm->me == 0) { - utils::logmesg(lmp, "maximum number of atoms in periodic domain: {}\n", natom_max); + utils::logmesg(lmp, "**************** Begin of Memory Allocation ****************\n"); + utils::logmesg(lmp, "maximum number of atoms in periodic domain: {}\n", nb.natom_max); utils::logmesg(lmp, "maximum number of atoms in extended domain: {}\n", nb.sza); utils::logmesg(lmp, "maximum number of neighbors in extended domain: {}\n", nb.szp); - utils::logmesg(lmp, "size of double memory: {}\n", szd); - utils::logmesg(lmp, "size of int memory: {}\n", szi); - utils::logmesg(lmp, "size of descriptor matrix: {} x {}\n", nd, nd); + utils::logmesg(lmp, "size of double memory: {}\n", desc.szd); + utils::logmesg(lmp, "size of descriptor matrix: {} x {}\n", nCoeffAll, nCoeffAll); utils::logmesg(lmp, "**************** End of Memory Allocation ****************\n"); } } -void FitPOD::linear_descriptors(const datastruct &data, int ci) +void FitPOD::estimate_memory_fastpod(const datastruct &data) { int dim = 3; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nd1234 = nd1+nd2+nd3+nd4; - int *pbc = podptr->pod.pbc; - double rcut = podptr->pod.rcut; + int *pbc = fastpodptr->pbc; + double rcut = fastpodptr->rcut; + + int Nij = 0, Nijmax = 0; + for (int ci = 0; ci < (int) data.num_atom.size(); ci++) { + int natom = data.num_atom[ci]; + int natom_cumsum = data.num_atom_cumsum[ci]; + double *x = &data.position[dim * natom_cumsum]; + double *lattice = &data.lattice[9 * ci]; + double *a1 = &lattice[0]; + double *a2 = &lattice[3]; + double *a3 = &lattice[6]; + + Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, x, a1, a2, + a3, rcut, pbc, natom); + Nijmax = MAX(Nijmax, Nij); + } + + desc.szd = MAX(desc.szd, 3 * Nijmax * fastpodptr->nCoeffAll); +} + +void FitPOD::local_descriptors_fastpod(const datastruct &data, int ci) +{ + int dim = 3; + int *pbc = fastpodptr->pbc; + double rcut = fastpodptr->rcut; int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; int *atomtype = &data.atomtype[natom_cumsum]; - double *position = &data.position[dim*natom_cumsum]; - double *lattice = &data.lattice[9*ci]; + double *position = &data.position[dim * natom_cumsum]; + double *lattice = &data.lattice[9 * ci]; double *a1 = &lattice[0]; double *a2 = &lattice[3]; double *a3 = &lattice[6]; // neighbor list - int Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, - position, a1, a2, a3, rcut, pbc, natom); - - int *tmpint = &desc.tmpint[0]; - double *tmpmem = &desc.gdd[dim*natom*nd1234+natom*nd1234]; - podptr->linear_descriptors(desc.gd, desc.gdd, nb.y, tmpmem, atomtype, nb.alist, - nb.pairlist, nb.pairnum, nb.pairnum_cumsum, tmpint, natom, Nij); + podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, position, a1, a2, + a3, rcut, pbc, natom); + if (desc.nClusters > 1) { + fastpodptr->descriptors(desc.gd, desc.gdd, desc.bd, desc.pd, nb.y, atomtype, nb.alist, + nb.pairlist, nb.pairnum_cumsum, natom); + } else { + fastpodptr->descriptors(desc.gd, desc.gdd, desc.bd, nb.y, atomtype, nb.alist, nb.pairlist, + nb.pairnum_cumsum, natom); + } } -void FitPOD::quadratic_descriptors(const datastruct &data, int ci) +void FitPOD::base_descriptors_fastpod(const datastruct &data, int ci) { int dim = 3; + int *pbc = fastpodptr->pbc; + double rcut = fastpodptr->rcut; + int natom = data.num_atom[ci]; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nd22 = podptr->pod.nd22; - int nd23 = podptr->pod.nd23; - int nd24 = podptr->pod.nd24; - int nd33 = podptr->pod.nd33; - int nd34 = podptr->pod.nd34; - int nd44 = podptr->pod.nd44; - int nd123 = nd1+nd2+nd3; - int nd1234 = nd1+nd2+nd3+nd4; + int natom_cumsum = data.num_atom_cumsum[ci]; + int *atomtype = &data.atomtype[natom_cumsum]; + double *position = &data.position[dim * natom_cumsum]; + double *lattice = &data.lattice[9 * ci]; + double *a1 = &lattice[0]; + double *a2 = &lattice[3]; + double *a3 = &lattice[6]; - double *fatom2 = &desc.gdd[dim*natom*(nd1)]; - double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)]; - double *fatom4 = &desc.gdd[dim*natom*(nd123)]; + // neighbor list + podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, position, a1, a2, + a3, rcut, pbc, natom); - // global descriptors for four-body quadratic22 potential - - if (nd22 > 0) { - int nq2 = podptr->pod.quadratic22[0]*podptr->pod.nc2; - podptr->quadratic_descriptors(&desc.gd[nd1234], &desc.gdd[dim*natom*nd1234], - &desc.gd[nd1], fatom2, nq2, dim*natom); - } - - // global descriptors for four-body quadratic23 potential - - if (nd23 > 0) { - int nq2 = podptr->pod.quadratic23[0]*podptr->pod.nc2; - int nq3 = podptr->pod.quadratic23[1]*podptr->pod.nc3; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22], &desc.gdd[dim*natom*(nd1234+nd22)], - &desc.gd[nd1], &desc.gd[nd1+nd2], fatom2, fatom3, nq2, nq3, dim*natom); - } - - // global descriptors for five-body quadratic24 potential - - if (nd24 > 0) { - int nq2 = podptr->pod.quadratic24[0]*podptr->pod.nc2; - int nq4 = podptr->pod.quadratic24[1]*podptr->pod.nc4; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23], &desc.gdd[dim*natom*(nd1234+nd22+nd23)], - &desc.gd[nd1], &desc.gd[nd1+nd2+nd3], fatom2, fatom4, nq2, nq4, dim*natom); - } - - // global descriptors for five-body quadratic33 potential - - if (nd33 > 0) { - int nq3 = podptr->pod.quadratic33[0]*podptr->pod.nc3; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24)], - &desc.gd[nd1+nd2], fatom3, nq3, dim*natom); - } - - // global descriptors for six-body quadratic34 potential - - if (nd34 > 0) { - int nq3 = podptr->pod.quadratic34[0]*podptr->pod.nc3; - int nq4 = podptr->pod.quadratic34[1]*podptr->pod.nc4; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24+nd33], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24+nd33)], - &desc.gd[nd1+nd2], &desc.gd[nd1+nd2+nd3], fatom3, fatom4, nq3, nq4, dim*natom); - } - - // global descriptors for seven-body quadratic44 potential - - if (nd44 > 0) { - int nq4 = podptr->pod.quadratic44[0]*podptr->pod.nc4; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24+nd33+nd34], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24+nd33+nd34)], - &desc.gd[nd1+nd2+nd3], fatom4, nq4, dim*natom); - } - - // normalize quadratic descriptors - - for (int i=0; i<(nd22+nd23+nd24+nd33+nd34+nd44); i++) - desc.gd[nd1234+i] = desc.gd[nd1234+i]/(natom); - - for (int i=0; ibase_descriptors(desc.bd, nb.y, atomtype, nb.alist, nb.pairlist, nb.pairnum_cumsum, + natom); } -void FitPOD::cubic_descriptors(const datastruct &data, int ci) +void FitPOD::descriptors_calculation(const datastruct &data) { - int dim = 3; - int natom = data.num_atom[ci]; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nd22 = podptr->pod.nd22; - int nd23 = podptr->pod.nd23; - int nd24 = podptr->pod.nd24; - int nd33 = podptr->pod.nd33; - int nd34 = podptr->pod.nd34; - int nd44 = podptr->pod.nd44; - int nd234 = podptr->pod.nd234; - int nd333 = podptr->pod.nd333; - int nd444 = podptr->pod.nd444; - int nd123 = nd1+nd2+nd3; - int nd1234 = nd1+nd2+nd3+nd4; + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin Calculating Descriptors ****************\n"); - // global descriptors for seven-body cubic234 potential - if (nd234 > 0) { - int nq2 = podptr->pod.cubic234[0]*podptr->pod.nc2; - int nq3 = podptr->pod.cubic234[1]*podptr->pod.nc3; - int nq4 = podptr->pod.cubic234[2]*podptr->pod.nc4; - int np3 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44; - double *eatom2 = &desc.gd[nd1]; - double *eatom3 = &desc.gd[nd1+nd2]; - double *eatom4 = &desc.gd[nd123]; - double *fatom2 = &desc.gdd[dim*natom*(nd1)]; - double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)]; - double *fatom4 = &desc.gdd[dim*natom*(nd123)]; - podptr->cubic_descriptors(&desc.gd[np3], &desc.gdd[dim*natom*np3], - eatom2, eatom3, eatom4, fatom2, fatom3, fatom4, nq2, nq3, nq4, dim*natom); + // loop over each configuration in the training data set + + double sz[2]; + for (int ci = 0; ci < (int) data.num_atom.size(); ci++) { + + if ((ci % 100) == 0) { + if (comm->me == 0) utils::logmesg(lmp, "Configuration: # {}\n", ci + 1); + } + + if ((ci % comm->nprocs) == comm->me) { + + // compute local POD descriptors + local_descriptors_fastpod(data, ci); + + std::string filename0 = + data.data_path + "/basedescriptors_config" + std::to_string(ci + 1) + ".bin"; + FILE *fp0 = fopen(filename0.c_str(), "wb"); + sz[0] = (double) data.num_atom[ci]; + sz[1] = (double) fastpodptr->Mdesc; + fwrite(reinterpret_cast(sz), sizeof(double) * (2), 1, fp0); + fwrite(reinterpret_cast(desc.bd), + sizeof(double) * (data.num_atom[ci] * fastpodptr->Mdesc), 1, fp0); + fclose(fp0); + + if (desc.nClusters > 1) { + std::string filename1 = + data.data_path + "/environmentdescriptors_config" + std::to_string(ci + 1) + ".bin"; + FILE *fp1 = fopen(filename1.c_str(), "wb"); + sz[0] = (double) data.num_atom[ci]; + sz[1] = (double) fastpodptr->nClusters; + fwrite(reinterpret_cast(sz), sizeof(double) * (2), 1, fp1); + fwrite(reinterpret_cast(desc.pd), + sizeof(double) * (data.num_atom[ci] * fastpodptr->nClusters), 1, fp1); + fclose(fp1); + } + + std::string filename = + data.data_path + "/globaldescriptors_config" + std::to_string(ci + 1) + ".bin"; + FILE *fp = fopen(filename.c_str(), "wb"); + + sz[0] = (double) data.num_atom[ci]; + sz[1] = (double) desc.nCoeffAll; + fwrite(reinterpret_cast(sz), sizeof(double) * (2), 1, fp); + fwrite(reinterpret_cast(desc.gd), sizeof(double) * (desc.nCoeffAll), 1, fp); + if (compute_descriptors == 2) { + fwrite(reinterpret_cast(desc.gdd), + sizeof(double) * (3 * data.num_atom[ci] * desc.nCoeffAll), 1, fp); + } + fclose(fp); + } } - // global descriptors for seven-body cubic333 potential + if (comm->me == 0) + utils::logmesg(lmp, "**************** End Calculating Descriptors ****************\n"); +} - if (nd333 > 0) { - int nq3 = podptr->pod.cubic333[0]*podptr->pod.nc3; - int np3 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234; - double *eatom3 = &desc.gd[nd1+nd2]; - double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)]; - podptr->cubic_descriptors(&desc.gd[np3], &desc.gdd[dim*natom*np3], - eatom3, fatom3, nq3, dim*natom); +void FitPOD::environment_cluster_calculation(const datastruct &data) +{ + if (comm->me == 0) + utils::logmesg( + lmp, "**************** Begin Calculating Environment Descriptor Matrix ****************\n"); + + int nComponents = fastpodptr->nComponents; + int Mdesc = fastpodptr->Mdesc; + int nClusters = fastpodptr->nClusters; + int nelements = fastpodptr->nelements; + memory->create(fastpodptr->Centroids, nClusters * nComponents * nelements, "fitpod:centroids"); + memory->create(fastpodptr->Proj, Mdesc * nComponents * nelements, "fitpod:P"); + + int nAtoms = 0; + int nTotalAtoms = 0; + for (int ci = 0; ci < (int) data.num_atom.size(); ci++) { + if ((ci % comm->nprocs) == comm->me) nAtoms += data.num_atom[ci]; + nTotalAtoms += data.num_atom[ci]; } - // global descriptors for ten-body cubic444 potential + double *basedescmatrix; + double *pca; + double *A; + double *work; + double *b; + double *Lambda; + int *clusterSizes; + int *assignments; + int *nElemAtoms; + int *nElemAtomsCumSum; + int *nElemAtomsCount; - if (nd444 > 0) { - int nq4 = podptr->pod.cubic444[0]*podptr->pod.nc4; - int np4 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333; - double *eatom4 = &desc.gd[nd123]; - double *fatom4 = &desc.gdd[dim*natom*(nd123)]; - podptr->cubic_descriptors(&desc.gd[np4], &desc.gdd[dim*natom*(np4)], - eatom4, fatom4, nq4, dim*natom); + memory->create(basedescmatrix, nAtoms * Mdesc, "fitpod:basedescmatrix"); + memory->create(pca, nAtoms * nComponents, "fitpod:pca"); + memory->create(A, Mdesc * Mdesc, "fitpod:A"); + memory->create(work, Mdesc * Mdesc, "fitpod:work"); + memory->create(b, Mdesc, "fitpod:b"); + memory->create(Lambda, Mdesc * nelements, "fitpod:Lambda"); + memory->create(clusterSizes, nClusters * nelements, "fitpod:clusterSizes"); + memory->create(assignments, nAtoms, "fitpod:assignments"); + memory->create(nElemAtoms, nelements, "fitpod:nElemAtoms"); + memory->create(nElemAtomsCumSum, 1 + nelements, "fitpod:nElemAtomsCumSum"); + memory->create(nElemAtomsCount, nelements, "fitpod:nElemAtomsCount"); + + char chn = 'N'; + char cht = 'T'; + char chv = 'V'; + char chu = 'U'; + double alpha = 1.0, beta = 0.0; + + for (int elem = 0; elem < nelements; elem++) { + nElemAtoms[elem] = 0; // number of atoms for this element + } + for (int ci = 0; ci < (int) data.num_atom.size(); ci++) { + if ((ci % comm->nprocs) == comm->me) { + int natom = data.num_atom[ci]; + int natom_cumsum = data.num_atom_cumsum[ci]; + int *atomtype = &data.atomtype[natom_cumsum]; + for (int n = 0; n < natom; n++) nElemAtoms[atomtype[n] - 1] += 1; + } } - // normalize cubic descriptors - int nd = podptr->pod.nd; - for (int i=(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); ime == 0) utils::logmesg(lmp, "Configuration: # {}\n", ci + 1); + } + + if ((ci % comm->nprocs) == comm->me) { + base_descriptors_fastpod(data, ci); + + // basedescmatrix is a Mdesc x nAtoms matrix + int natom = data.num_atom[ci]; + int natom_cumsum = data.num_atom_cumsum[ci]; + int *atomtype = &data.atomtype[natom_cumsum]; + for (int n = 0; n < natom; n++) { + int elem = atomtype[n] - 1; // offset by 1 to match the element index in the C++ code + nElemAtomsCount[elem] += 1; + int k = nElemAtomsCumSum[elem] + nElemAtomsCount[elem] - 1; + for (int m = 0; m < Mdesc; m++) basedescmatrix[m + Mdesc * k] = desc.bd[n + natom * (m)]; + } + } + } + + int save = 0; + for (int elem = 0; elem < nelements; elem++) { // loop over each element + nAtoms = nElemAtoms[elem]; + nTotalAtoms = nAtoms; + MPI_Allreduce(MPI_IN_PLACE, &nTotalAtoms, 1, MPI_INT, MPI_SUM, world); + + double *descmatrix = &basedescmatrix[Mdesc * nElemAtomsCumSum[elem]]; + double *Proj = &fastpodptr->Proj[nComponents * Mdesc * elem]; + double *centroids = &fastpodptr->Centroids[nComponents * nClusters * elem]; + + // Calculate covariance matrix A = basedescmatrix*basedescmatrix'. A is a Mdesc x Mdesc matrix + DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, + &beta, A, &Mdesc); + MPI_Allreduce(MPI_IN_PLACE, A, Mdesc * Mdesc, MPI_DOUBLE, MPI_SUM, world); + + //if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); + + if ((comm->me == 0) && (save == 1)) + savematrix2binfile(data.filenametag + "_covariance_matrix_elem" + std::to_string(elem + 1) + + ".bin", + A, Mdesc, Mdesc); + + // Calculate eigenvalues and eigenvectors of A + int lwork = Mdesc * Mdesc; // the length of the array work, lwork >= max(1,3*N-1) + int info = 1; // = 0: successful exit + + DSYEV(&chv, &chu, &Mdesc, A, &Mdesc, b, work, &lwork, &info); + + // order eigenvalues and eigenvectors from largest to smallest + for (int i = 0; i < Mdesc; i++) Lambda[(Mdesc - i - 1)] = b[i]; + + // P is a nComponents x Mdesc matrix + for (int j = 0; j < nComponents; j++) + for (int i = 0; i < Mdesc; i++) + Proj[j + nComponents * i] = + A[i + Mdesc * (Mdesc - j - 1)] * sqrt(fabs(b[(Mdesc - j - 1)] / Lambda[0])); + + // Calculate principal compoment analysis matrix pca = P*descmatrix. pca is a nComponents x nAtoms matrix + DGEMM(&chn, &chn, &nComponents, &nAtoms, &Mdesc, &alpha, Proj, &nComponents, descmatrix, &Mdesc, + &beta, pca, &nComponents); + + // initialize centroids + for (int i = 0; i < nClusters * nComponents; i++) centroids[i] = 0.0; + for (int i = 0; i < nAtoms; i++) { + int m = (i * nClusters) / nAtoms; + for (int j = 0; j < nComponents; j++) + centroids[j + nComponents * m] += pca[j + nComponents * i]; + } + + MPI_Allreduce(MPI_IN_PLACE, centroids, nClusters * nComponents, MPI_DOUBLE, MPI_SUM, world); + double fac = ((double) nClusters) / ((double) nTotalAtoms); + for (int i = 0; i < nClusters * nComponents; i++) centroids[i] = centroids[i] * fac; + + // Calculate centroids using k-means clustering + int max_iter = 100; + KmeansClustering(pca, centroids, assignments, clusterSizes, nAtoms, nClusters, nComponents, + max_iter); + + if (save == 1) { + if (comm->me == 0) { + savematrix2binfile(data.filenametag + "_eigenvector_matrix_elem" + + std::to_string(elem + 1) + ".bin", + A, Mdesc, Mdesc); + savematrix2binfile(data.filenametag + "_eigenvalues_elem" + std::to_string(elem + 1) + + ".bin", + b, Mdesc, 1); + } + savematrix2binfile(data.filenametag + "_desc_matrix_elem" + std::to_string(elem + 1) + + "_proc" + std::to_string(comm->me + 1) + ".bin", + descmatrix, Mdesc, nAtoms); + savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem + 1) + + "_proc" + std::to_string(comm->me + 1) + ".bin", + pca, nComponents, nAtoms); + saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + + std::to_string(elem + 1) + "_proc" + std::to_string(comm->me + 1) + + ".bin", + assignments, nAtoms, 1); + } + } + + memory->destroy(basedescmatrix); + memory->destroy(pca); + memory->destroy(A); + memory->destroy(work); + memory->destroy(b); + memory->destroy(clusterSizes); + memory->destroy(Lambda); + memory->destroy(assignments); + memory->destroy(nElemAtoms); + memory->destroy(nElemAtomsCumSum); + memory->destroy(nElemAtomsCount); + + if (comm->me == 0) + utils::logmesg( + lmp, "**************** End Calculating Environment Descriptor Matrix ****************\n"); } void FitPOD::least_squares_matrix(const datastruct &data, int ci) @@ -1169,26 +1579,26 @@ void FitPOD::least_squares_matrix(const datastruct &data, int ci) int dim = 3; int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; - int nd = podptr->pod.nd; - int nforce = dim*natom; + int nCoeffAll = desc.nCoeffAll; + int nforce = dim * natom; // compute energy weight and force weight double normconst = 1.0; - if (data.normalizeenergy==1) normconst = 1.0/natom; - double we = data.fitting_weights[0]; - double wf = data.fitting_weights[1]; - double we2 = (we*we)*(normconst*normconst); - double wf2 = (wf*wf); + if (data.normalizeenergy == 1) normconst = 1.0 / natom; + double we = data.we[ci]; + double wf = data.wf[ci]; + double we2 = (we * we) * (normconst * normconst); + double wf2 = (wf * wf); // get energy and force from the training data set double energy = data.energy[ci]; - double *force = &data.force[dim*natom_cumsum]; + double *force = &data.force[dim * natom_cumsum]; // least-square matrix for all descriptors: A = A + (we*we)*(gd^T * gd) - podKron(desc.A, desc.gd, desc.gd, we2, nd, nd); + podKron(desc.A, desc.gd, desc.gd, we2, nCoeffAll, nCoeffAll); // least-square matrix for all descriptors derivatives: A = A + (wf*wf) * (gdd^T * gdd) @@ -1196,18 +1606,17 @@ void FitPOD::least_squares_matrix(const datastruct &data, int ci) char chn = 'N'; double one = 1.0; int inc1 = 1; - DGEMM(&cht, &chn, &nd, &nd, &nforce, &wf2, desc.gdd, &nforce, desc.gdd, &nforce, &one, desc.A, &nd); + DGEMM(&cht, &chn, &nCoeffAll, &nCoeffAll, &nforce, &wf2, desc.gdd, &nforce, desc.gdd, &nforce, + &one, desc.A, &nCoeffAll); // least-square vector for all descriptors: b = b + (we*we*energy)*gd - double wee = we2*energy; - for (int i = 0; i< nd; i++) - desc.b[i] += wee*desc.gd[i]; + double wee = we2 * energy; + for (int i = 0; i < nCoeffAll; i++) desc.b[i] += wee * desc.gd[i]; // least-square vector for all descriptors derivatives: b = b + (wf*wf) * (gdd^T * f) - DGEMV(&cht, &nforce, &nd, &wf2, desc.gdd, &nforce, force, &inc1, &one, desc.b, &inc1); - + DGEMV(&cht, &nforce, &nCoeffAll, &wf2, desc.gdd, &nforce, force, &inc1, &one, desc.b, &inc1); } void FitPOD::least_squares_fit(const datastruct &data) @@ -1217,26 +1626,28 @@ void FitPOD::least_squares_fit(const datastruct &data) // loop over each configuration in the training data set - for (int ci=0; ci < (int) data.num_atom.size(); ci++) { + for (int ci = 0; ci < (int) data.num_atom.size(); ci++) { - if ((ci % 100)==0) { - if (comm->me == 0) - utils::logmesg(lmp, "Configuration: # {}\n", ci+1); + if ((ci % 100) == 0) { + if (comm->me == 0) utils::logmesg(lmp, "Configuration: # {}\n", ci + 1); } if ((ci % comm->nprocs) == comm->me) { // compute linear POD descriptors + local_descriptors_fastpod(data, ci); - linear_descriptors(data, ci); - - // compute quadratic POD descriptors - - quadratic_descriptors(data, ci); - - // compute cubic POD descriptors - - cubic_descriptors(data, ci); + if (save_descriptors > 0) { + std::string filename = + data.data_path + "/descriptors_config" + std::to_string(ci + 1) + ".bin"; + FILE *fp = fopen(filename.c_str(), "wb"); + fwrite(reinterpret_cast(desc.gd), sizeof(double) * (desc.nCoeffAll), 1, fp); + if (save_descriptors == 2) { + fwrite(reinterpret_cast(desc.gdd), + sizeof(double) * (3 * data.num_atom[ci] * desc.nCoeffAll), 1, fp); + } + fclose(fp); + } // assemble the least-squares linear system @@ -1244,172 +1655,159 @@ void FitPOD::least_squares_fit(const datastruct &data) } } - int nd = podptr->pod.nd; + int nCoeffAll = desc.nCoeffAll; - MPI_Allreduce(MPI_IN_PLACE, desc.b, nd, MPI_DOUBLE, MPI_SUM, world); - MPI_Allreduce(MPI_IN_PLACE, desc.A, nd*nd, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(MPI_IN_PLACE, desc.b, nCoeffAll, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(MPI_IN_PLACE, desc.A, nCoeffAll * nCoeffAll, MPI_DOUBLE, MPI_SUM, world); if (comm->me == 0) { // symmetrize A - for (int i = 0; i fabs(desc.b[i])) ? maxb : fabs(desc.b[i]); - - maxb = 1.0/maxb; - for (int i = 0; ime == 0) { // save coefficients into a text file - std::string filename = data.filenametag + "_coefficients" + ".pod"; - FILE *fp = fopen(filename.c_str(), "w"); - - fmt::print(fp, "POD_coefficients: {}\n", nd); - for (int count = 0; count < nd; count++) { - fmt::print(fp, "{:<10.{}f}\n", desc.c[count], data.precision); - } - fclose(fp); - utils::logmesg(lmp, "**************** End of Least-Squares Fitting ****************\n"); - } + // update coefficients in POD class to compute energy and force + fastpodptr->mknewcoeff(desc.c, nCoeffAll); } -double FitPOD::energyforce_calculation(double *force, double *coeff, const datastruct &data, int ci) +double latticevolume(double *lattice) +{ + double *v1 = &lattice[0]; + double *v2 = &lattice[3]; + double *v3 = &lattice[6]; + + double b0 = v1[1] * v2[2] - v1[2] * v2[1]; + double b1 = v1[2] * v2[0] - v1[0] * v2[2]; + double b2 = v1[0] * v2[1] - v1[1] * v2[0]; + + return (b0 * v3[0] + b1 * v3[1] + b2 * v3[2]); +} + +double FitPOD::energyforce_calculation_fastpod(double *force, const datastruct &data, int ci) { int dim = 3; - int *pbc = podptr->pod.pbc; - double rcut = podptr->pod.rcut; - int nd1234 = podptr->pod.nd1 + podptr->pod.nd2 + podptr->pod.nd3 + podptr->pod.nd4; + int *pbc = fastpodptr->pbc; + double rcut = fastpodptr->rcut; int natom = data.num_atom[ci]; int natom_cumsum2 = data.num_atom_cumsum[ci]; int *atomtype = &data.atomtype[natom_cumsum2]; - double *position = &data.position[dim*natom_cumsum2]; - double *lattice = &data.lattice[9*ci]; + double *position = &data.position[dim * natom_cumsum2]; + double *lattice = &data.lattice[9 * ci]; double *a1 = &lattice[0]; double *a2 = &lattice[3]; double *a3 = &lattice[6]; - // neighbor list + podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, position, a1, a2, + a3, rcut, pbc, natom); - int Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, - position, a1, a2, a3, rcut, pbc, natom); - - double *tmpmem = &desc.gdd[0]; - int *tmpint = &desc.tmpint[0]; - double *rij = &tmpmem[0]; // 3*Nij - int *ai = &tmpint[0]; // Nij - int *aj = &tmpint[Nij]; // Nij - int *ti = &tmpint[2*Nij]; // Nij - int *tj = &tmpint[3*Nij]; // Nij - int *idxi = &tmpint[4*Nij]; // Nij - podptr->podNeighPairs(rij, nb.y, idxi, ai, aj, ti, tj, nb.pairnum_cumsum, atomtype, nb.pairlist, nb.alist, natom); - - double *effectivecoeff = &tmpmem[3*Nij]; // 3*Nij - podArraySetValue(effectivecoeff, 0.0, nd1234); - - double energy = podptr->energyforce_calculation(force, coeff, effectivecoeff, desc.gd, rij, - &tmpmem[3*Nij+nd1234], nb.pairnum_cumsum, atomtype, idxi, ai, aj, ti, tj, natom, Nij); + double energy = fastpodptr->energyforce(force, nb.y, atomtype, nb.alist, nb.pairlist, + nb.pairnum_cumsum, natom); return energy; } void FitPOD::print_analysis(const datastruct &data, double *outarray, double *errors) { - int nfiles = data.data_files.size(); // number of files + int nfiles = data.data_files.size(); // number of files int lm = 10; - for (int i = 0; i < nfiles; i++) - lm = MAX(lm, (int) data.filenames[i].size()); + for (int i = 0; i < nfiles; i++) lm = MAX(lm, (int) data.filenames[i].size()); lm = lm + 2; - std::string filename_errors = fmt::format("{}_{}_errors.pod", data.filenametag, data.training ? "training" : "test"); - std::string filename_analysis = fmt::format("{}_{}_analysis.pod", data.filenametag, data.training ? "training" : "test"); + std::string filename_errors = + fmt::format("{}_{}_errors.pod", data.filenametag, data.training ? "training" : "test"); + std::string filename_analysis = + fmt::format("{}_{}_analysis.pod", data.filenametag, data.training ? "training" : "test"); FILE *fp_errors = nullptr; FILE *fp_analysis = nullptr; fp_errors = fopen(filename_errors.c_str(), "w"); fp_analysis = fopen(filename_analysis.c_str(), "w"); - std::string mystr = fmt::format("**************** Begin of Error Analysis for the {} Data Set ****************\n", - data.training ? "Training" : "Test"); + std::string mystr = + fmt::format("**************** Begin of Error Analysis for the {} Data Set ****************\n", + data.training ? "Training" : "Test"); utils::logmesg(lmp, mystr); fmt::print(fp_errors, mystr); - std::string sa(lm+80,'-'); + std::string sa(lm + 80, '-'); sa += '\n'; - std::string sb = fmt::format(" {:^{}} | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force\n", - "File", lm); + std::string sb = fmt::format( + " {:^{}} | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force\n", + "File", lm); utils::logmesg(lmp, sa + sb + sa); fmt::print(fp_errors, sa + sb + sa); - int ci=0, m=8, nc=0, nf=0; + int ci = 0, m = 8, nc = 0, nf = 0; for (int file = 0; file < nfiles; file++) { fmt::print(fp_analysis, "# {}\n", data.filenames[file]); - fmt::print(fp_analysis, " config # atoms energy DFT energy energy error " + fmt::print(fp_analysis, + " config # atoms volume energy DFT energy energy error " " force DFT force force error\n"); int nforceall = 0; int nconfigs = data.num_config[file]; nc += nconfigs; - for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file - fmt::print(fp_analysis, "{:6} {:8} ", outarray[m*ci], outarray[1 + m*ci]); - for(int count = 2; count < m; count ++) - fmt::print(fp_analysis, "{:<15.10} ", outarray[count + m*ci]); + for (int ii = 0; ii < nconfigs; ii++) { // loop over each configuration in a file + fmt::print(fp_analysis, "{:6} {:8} ", outarray[m * ci], outarray[1 + m * ci]); + + double vol = latticevolume(&data.lattice[9 * ci]); + fmt::print(fp_analysis, "{:<15.10} ", vol); + + for (int count = 2; count < m; count++) + fmt::print(fp_analysis, "{:<15.10} ", outarray[count + m * ci]); fmt::print(fp_analysis, "\n"); - nforceall += 3*data.num_atom[ci]; + nforceall += 3 * data.num_atom[ci]; ci += 1; } nf += nforceall; - int q = file+1; - auto s = fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n", - data.filenames[file], lm, nconfigs, nforceall/3, - errors[0 + 4*q], errors[1 + 4*q], errors[2 + 4*q], errors[3 + 4*q]); + int q = file + 1; + auto s = + fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n", + data.filenames[file], lm, nconfigs, nforceall / 3, errors[0 + 4 * q], + errors[1 + 4 * q], errors[2 + 4 * q], errors[3 + 4 * q]); utils::logmesg(lmp, s); fmt::print(fp_errors, s); } utils::logmesg(lmp, sa); fmt::print(fp_errors, sa); - auto s = fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n", - "All files", lm, nc, nf/3, errors[0], errors[1], errors[2], errors[3]); + auto s = + fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n", + "All files", lm, nc, nf / 3, errors[0], errors[1], errors[2], errors[3]); utils::logmesg(lmp, s + sa); fmt::print(fp_errors, "{}", s + sa); - mystr = fmt::format("**************** End of Error Analysis for the {} Data Set ****************\n", - data.training ? "Training" : "Test"); + mystr = + fmt::format("**************** End of Error Analysis for the {} Data Set ****************\n", + data.training ? "Training" : "Test"); utils::logmesg(lmp, mystr); fmt::print(fp_errors, mystr); @@ -1421,87 +1819,64 @@ void FitPOD::print_analysis(const datastruct &data, double *outarray, double *er void FitPOD::error_analysis(const datastruct &data, double *coeff) { int dim = 3; + int nCoeffAll = desc.nCoeffAll; double energy; - std::vector force(dim*data.num_atom_max); + std::vector force(dim * data.num_atom_max); - int nfiles = data.data_files.size(); // number of files - int num_configs = data.num_atom.size(); // number of configurations in all files + int nfiles = data.data_files.size(); // number of files + int num_configs = data.num_atom.size(); // number of configurations in all files int m = 8; - std::vector outarray(m*num_configs); - for (int i=0; i outarray(m * num_configs); + for (int i = 0; i < m * num_configs; i++) outarray[i] = 0.0; std::vector ssrarray(num_configs); - for (int i=0; i errors(4*(nfiles+1)); - for (int i=0; i<4*(nfiles+1); i++) - errors[i] = 0.0; + std::vector errors(4 * (nfiles + 1)); + for (int i = 0; i < 4 * (nfiles + 1); i++) errors[i] = 0.0; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nd22 = podptr->pod.nd22; - int nd23 = podptr->pod.nd23; - int nd24 = podptr->pod.nd24; - int nd33 = podptr->pod.nd33; - int nd34 = podptr->pod.nd34; - int nd44 = podptr->pod.nd44; - int nd1234 = nd1+nd2+nd3+nd4; - int nd = podptr->pod.nd; - - std::vector newcoeff(nd); - for (int j=0; j newcoeff(nCoeffAll); + for (int j = 0; j < nCoeffAll; j++) newcoeff[j] = coeff[j]; if (comm->me == 0) utils::logmesg(lmp, "**************** Begin of Error Calculation ****************\n"); - int ci = 0; // configuration counter - for (int file = 0; file < nfiles; file++) { // loop over each file in the training data set + int ci = 0; // configuration counter + for (int file = 0; file < nfiles; file++) { // loop over each file in the training data set int nconfigs = data.num_config[file]; - for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file + for (int ii = 0; ii < nconfigs; ii++) { // loop over each configuration in a file - if ((ci % 100)==0) { - if (comm->me == 0) - utils::logmesg(lmp, "Configuration: # {}\n", ci+1); + if ((ci % 100) == 0) { + if (comm->me == 0) utils::logmesg(lmp, "Configuration: # {}\n", ci + 1); } if ((ci % comm->nprocs) == comm->me) { int natom = data.num_atom[ci]; - int nforce = dim*natom; + int nforce = dim * natom; - for (int j=nd1234; j<(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); j++) - newcoeff[j] = coeff[j]/(natom); - - for (int j=(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); jme == 0) { utils::logmesg(lmp, "**************** End of Error Calculation ****************\n"); @@ -1562,40 +1938,39 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) } } -void FitPOD::energyforce_calculation(const datastruct &data, double *coeff) +void FitPOD::energyforce_calculation(const datastruct &data) { int dim = 3; double energy; - std::vector force(1+dim*data.num_atom_max); + std::vector force(1 + dim * data.num_atom_max); - int nfiles = data.data_files.size(); // number of files + int nfiles = data.data_files.size(); // number of files if (comm->me == 0) utils::logmesg(lmp, "**************** Begin of Energy/Force Calculation ****************\n"); - int ci = 0; // configuration counter - for (int file = 0; file < nfiles; file++) { // loop over each file in the data set + int ci = 0; // configuration counter + for (int file = 0; file < nfiles; file++) { // loop over each file in the data set int nconfigs = data.num_config[file]; - for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file - if ((ci % 100)==0) { - if (comm->me == 0) utils::logmesg(lmp, "Configuration: # {}\n", ci+1); + for (int ii = 0; ii < nconfigs; ii++) { // loop over each configuration in a file + if ((ci % 100) == 0) { + if (comm->me == 0) utils::logmesg(lmp, "Configuration: # {}\n", ci + 1); } int natom = data.num_atom[ci]; - int nforce = dim*natom; + int nforce = dim * natom; if ((ci % comm->nprocs) == comm->me) { - energy = energyforce_calculation(force.data()+1, coeff, data, ci); + energy = energyforce_calculation_fastpod(force.data() + 1, data, ci); // save energy and force into a binary file - force[0] = energy; - std::string filename = "energyforce_config" + std::to_string(ci+1) + ".bin"; + std::string filename = "energyforce_config" + std::to_string(ci + 1) + ".bin"; FILE *fp = fopen(filename.c_str(), "wb"); - fwrite( reinterpret_cast( force.data() ), sizeof(double) * (1 + nforce), 1, fp); + fwrite(reinterpret_cast(force.data()), sizeof(double) * (1 + nforce), 1, fp); fclose(fp); } @@ -1606,136 +1981,88 @@ void FitPOD::energyforce_calculation(const datastruct &data, double *coeff) utils::logmesg(lmp, "**************** End of Energy/Force Calculation ****************\n"); } -void FitPOD::print_matrix(const char *desc, int m, int n, double **a, int /*lda*/ ) +void FitPOD::podArrayFill(int *output, int start, int length) { - int i, j; - printf( "\n %s\n", desc ); - - for( i = 0; i < m; i++ ) - { - for( j = 0; j < n; j++ ) printf( " %6.12f", a[j][i] ); - printf( "\n" ); - } -} - -void FitPOD::print_matrix(const char *desc, int m, int n, double *a, int lda ) -{ - int i, j; - printf( "\n %s\n", desc ); - - for( i = 0; i < m; i++ ) - { - for( j = 0; j < n; j++ ) printf( " %6.12f", a[i+j*lda] ); - printf( "\n" ); - } -} - -void FitPOD::print_matrix(const char *desc, int m, int n, int *a, int lda) -{ - int i, j; - printf( "\n %s\n", desc ); - - for( i = 0; i < m; i++ ) - { - for( j = 0; j < n; j++ ) printf( " %d", a[i+j*lda] ); - printf( "\n" ); - } -} - -void FitPOD::podArrayFill(int* output, int start, int length) -{ - for (int j = 0; j < length; ++j) - output[j] = start + j; + for (int j = 0; j < length; ++j) output[j] = start + j; } double FitPOD::podArraySum(double *a, int n) { double e = a[0]; - for (int i=1; ib) - b = a[i]; + for (int i = 1; i < n; i++) + if (a[i] > b) b = a[i]; return b; } int FitPOD::podArrayMin(int *a, int n) { int b = a[0]; - for (int i=1; ib) - b = a[i]; + for (int i = 1; i < n; i++) + if (a[i] > b) b = a[i]; return b; } void FitPOD::podKron(double *C, double *A, double *B, double alpha, int M1, int M2) { - int M = M1*M2; - for (int idx=0; idx(sz), sizeof(double) * (2), 1, fp); + fwrite(reinterpret_cast(A), sizeof(double) * (nrows * ncols), 1, fp); + fclose(fp); +} + +void FitPOD::saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols) +{ + FILE *fp = fopen(filename.c_str(), "wb"); + int sz[2]; + sz[0] = nrows; + sz[1] = ncols; + fwrite(reinterpret_cast(sz), sizeof(int) * (2), 1, fp); + fwrite(reinterpret_cast(A), sizeof(int) * (nrows * ncols), 1, fp); + fclose(fp); +} + +void FitPOD::savedata2textfile(std::string filename, std::string text, double *A, int n, int m, + int dim) +{ + if (comm->me == 0) { + int precision = 15; + FILE *fp = fopen(filename.c_str(), "w"); + if (dim == 1) { + fmt::print(fp, text, n); + for (int i = 0; i < n; i++) fmt::print(fp, "{:<10.{}f} \n", A[i], precision); + } else if (dim == 2) { + fmt::print(fp, text, n); + fmt::print(fp, "{} \n", m); + for (int j = 0; j < n; j++) { + for (int i = 0; i < m; i++) fmt::print(fp, "{:<10.{}f} ", A[j + i * n], precision); + fmt::print(fp, " \n"); + } + } + fclose(fp); + } } diff --git a/src/ML-POD/fitpod_command.h b/src/ML-POD/fitpod_command.h index b359130240..b961ddc224 100644 --- a/src/ML-POD/fitpod_command.h +++ b/src/ML-POD/fitpod_command.h @@ -21,6 +21,7 @@ CommandStyle(fitpod,FitPOD); #define LMP_FITPOD_COMMAND_H #include "command.h" +#include namespace LAMMPS_NS { @@ -31,12 +32,17 @@ class FitPOD : public Command { private: struct datastruct { - std::string file_format = "extxyz"; - std::string file_extension = "xyz"; + datastruct(); + void copydatainfo(datastruct &data) const; + + std::string file_format; + std::string file_extension; std::string data_path; - std::vector data_files; + std::vector data_files; // sorted file names + std::vector group_names; // sorted group names std::vector filenames; - std::string filenametag = "pod"; + std::string filenametag; + std::string group_weight_type; std::vector num_atom; std::vector num_atom_cumsum; @@ -54,49 +60,35 @@ class FitPOD : public Command { double *position; double *force; int *atomtype; + // Group weights will have same size as energy. + double *we; + double *wf; - int training = 1; - int normalizeenergy = 1; - int training_analysis = 1; - int test_analysis = 1; - int training_calculation = 0; - int test_calculation = 0; - int randomize = 1; - int precision = 8; - double fraction = 1.0; + int training; + int normalizeenergy; + int training_analysis; + int test_analysis; + int training_calculation; + int test_calculation; + int randomize; + int precision; + double fraction; - double fitting_weights[12] = {100.0, 1.0, 0.0, 1, 1, 0, 0, 1, 1, 1, 1, 1e-10}; + std::unordered_map we_map; + std::unordered_map wf_map; - void copydatainfo(datastruct &data) const - { - data.data_path = data_path; - data.file_format = file_format; - data.file_extension = file_extension; - data.data_files = data_files; - data.filenametag = filenametag; - data.filenames = filenames; - data.training_analysis = training_analysis; - data.test_analysis = test_analysis; - data.training_calculation = training_calculation; - data.test_calculation = test_calculation; - data.fraction = fraction; - data.randomize = randomize; - data.precision = precision; - data.training = training; - data.normalizeenergy = normalizeenergy; - for (int i = 0; i < 12; i++) data.fitting_weights[i] = fitting_weights[i]; - } + double fitting_weights[12]; }; struct neighborstruct { + neighborstruct(); + int *alist; int *pairnum; int *pairnum_cumsum; int *pairlist; double *y; - int natom; - int nalist; int natom_max; int sze; int sza; @@ -105,27 +97,30 @@ class FitPOD : public Command { }; struct descriptorstruct { + descriptorstruct(); + + double *bd; // base descriptors + double *pd; // multi-environment descriptors (probabilities) double *gd; // global descriptors double *gdd; // derivatives of global descriptors and peratom descriptors double *A; // least-square matrix for all descriptors double *b; // least-square vector for all descriptors double *c; // coefficents of descriptors - int *tmpint; int szd; - int szi; + int nCoeffAll; // number of global descriptors + int nClusters; // number of environment clusters }; + int save_descriptors; + int compute_descriptors; datastruct traindata; datastruct testdata; + datastruct envdata; descriptorstruct desc; neighborstruct nb; - class MLPOD *podptr; + class EAPOD *fastpodptr; // functions for collecting/collating arrays - - void print_matrix(const char *desc, int m, int n, int *a, int lda); - void print_matrix(const char *desc, int m, int n, double *a, int lda); - void print_matrix(const char *desc, int m, int n, double **a, int lda); void podCumsum(int *output, int *input, int length); double podArrayNorm(double *a, int n); double podArrayErrorNorm(double *a, double *b, int n); @@ -144,23 +139,40 @@ class FitPOD : public Command { void matrix33_multiplication(double *xrot, double *Rmat, double *x, int natom); void matrix33_inverse(double *invA, double *A1, double *A2, double *A3); + double squareDistance(const double *a, const double *b, int DIMENSIONS); + void assignPointsToClusters(double *points, double *centroids, int *assignments, + int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSION); + void updateCentroids(double *points, double *centroids, int *assignments, int *clusterSizes, + int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS); + void KmeansClustering(double *points, double *centroids, int *assignments, int *clusterSizes, + int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS, int MAX_ITER); + + void savedata2textfile(std::string filename, std::string text, double *A, int n, int m, int dim); + void savematrix2binfile(std::string filename, double *A, int nrows, int ncols); + void saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols); + // functions for reading input files and fitting int read_data_file(double *fitting_weights, std::string &file_format, std::string &file_extension, - std::string &test_path, std::string &training_path, std::string &filenametag, - const std::string &data_file); - void get_exyz_files(std::vector &, const std::string &, const std::string &); + std::string &env_path, std::string &test_path, std::string &training_path, + std::string &filenametag, const std::string &data_file, + std::string &group_weight_type, + std::unordered_map &we_map, + std::unordered_map &wf_map); + void get_exyz_files(std::vector &, std::vector &, const std::string &, + const std::string &); int get_number_atom_exyz(std::vector &num_atom, int &num_atom_sum, std::string file); int get_number_atoms(std::vector &num_atom, std::vector &num_atom_sum, std::vector &num_config, std::vector training_files); - void read_exyz_file(double *lattice, double *stress, double *energy, double *pos, double *forces, - int *atomtype, std::string file, std::vector species); - void get_data(datastruct &data, const std::vector& species); + void read_exyz_file(double *lattice, double *stress, double *energy, double *we, double *wf, + double *pos, double *forces, int *atomtype, std::string file, + std::vector species, double we_group, double wf_group); + void get_data(datastruct &data, const std::vector &species); std::vector linspace(int start_in, int end_in, int num_in); std::vector shuffle(int start_in, int end_in, int num_in); std::vector select(int n, double fraction, int randomize); void select_data(datastruct &newdata, const datastruct &data); - void read_data_files(const std::string& data_file, const std::vector& species); + void read_data_files(const std::string &data_file, const std::vector &species); int latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx); int podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, @@ -168,19 +180,21 @@ class FitPOD : public Command { int podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, int *numneighsum, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx); - void allocate_memory(const datastruct &data); - void linear_descriptors(const datastruct &data, int ci); - void quadratic_descriptors(const datastruct &data, int ci); - void cubic_descriptors(const datastruct &data, int ci); + void estimate_memory_neighborstruct(const datastruct &data, int *pbc, double rcut, int nelements); + void allocate_memory_neighborstruct(); + void allocate_memory_descriptorstruct(int nd); + void estimate_memory_fastpod(const datastruct &data); + void local_descriptors_fastpod(const datastruct &data, int ci); + void base_descriptors_fastpod(const datastruct &data, int ci); void least_squares_matrix(const datastruct &data, int ci); void least_squares_fit(const datastruct &data); + void descriptors_calculation(const datastruct &data); + void environment_cluster_calculation(const datastruct &data); void print_analysis(const datastruct &data, double *outarray, double *errors); void error_analysis(const datastruct &data, double *coeff); - double energyforce_calculation(double *force, double *coeff, const datastruct &data, int ci); - void energyforce_calculation(const datastruct &data, double *coeff); + double energyforce_calculation_fastpod(double *force, const datastruct &data, int ci); + void energyforce_calculation(const datastruct &data); }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/ML-POD/mlpod.cpp b/src/ML-POD/mlpod.cpp deleted file mode 100644 index 088b9abadc..0000000000 --- a/src/ML-POD/mlpod.cpp +++ /dev/null @@ -1,3714 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing authors: Ngoc Cuong Nguyen (MIT) and Andrew Rohskopf (SNL) -------------------------------------------------------------------------- */ - -// POD header file - -#include "mlpod.h" - -// LAMMPS header files - -#include "comm.h" -#include "error.h" -#include "math_const.h" -#include "math_special.h" -#include "memory.h" -#include "tokenizer.h" - -#include - -using namespace LAMMPS_NS; -using MathConst::MY_PI; -using MathSpecial::cube; -using MathSpecial::powint; - -static constexpr int MAXLINE = 1024; - -MLPOD::podstruct::podstruct() : - twobody{4, 8, 6}, threebody{4, 8, 5, 4}, fourbody{0, 0, 0, 0}, pbc(nullptr), - elemindex(nullptr), quadratic22{0, 0}, quadratic23{0, 0}, quadratic24{0, 0}, quadratic33{0, 0}, - quadratic34{0, 0}, quadratic44{0, 0}, cubic234{0, 0, 0}, cubic333{0, 0, 0}, cubic444{0, 0, 0}, - besselparams(nullptr), coeff(nullptr), Phi2(nullptr), Phi3(nullptr), Phi4(nullptr), - Lambda2(nullptr), Lambda3(nullptr), Lambda4(nullptr), - snapelementradius{0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5}, - snapelementweight{1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0} -{ - snaptwojmax = 0; - snapchemflag = 0; - snaprfac0 = 0.99363; -} - -MLPOD::podstruct::~podstruct() -{ - delete[] pbc; - delete[] elemindex; - delete[] besselparams; -} - -MLPOD::MLPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file) : - Pointers(_lmp) -{ - // read pod input file to podstruct - - read_pod(pod_file); - - // read pod coefficient file to podstruct - - if (coeff_file != "") read_coeff_file(coeff_file); - - if (pod.snaptwojmax > 0) InitSnap(); -} - -MLPOD::~MLPOD() -{ - // deallocate pod arrays - - memory->destroy(pod.coeff); - if (pod.ns2 > 0) { - memory->destroy(pod.Phi2); - memory->destroy(pod.Lambda2); - } - if (pod.ns3 > 0) { - memory->destroy(pod.Phi3); - memory->destroy(pod.Lambda3); - } - if (pod.ns4 > 0) { - memory->destroy(pod.Phi4); - memory->destroy(pod.Lambda4); - } - - // deallocate snap arrays if used - - if (pod.snaptwojmax > 0) { - memory->destroy(sna.map); - memory->destroy(sna.idx_max); - memory->destroy(sna.idxz); - memory->destroy(sna.idxb); - memory->destroy(sna.idxb_block); - memory->destroy(sna.idxu_block); - memory->destroy(sna.idxz_block); - memory->destroy(sna.idxcg_block); - memory->destroy(sna.rootpqarray); - memory->destroy(sna.cglist); - memory->destroy(sna.fac); - memory->destroy(sna.bzero); - memory->destroy(sna.wjelem); - memory->destroy(sna.radelem); - memory->destroy(sna.rcutsq); - } -} - -// clang-format off - -void MLPOD::podMatMul(double *c, double *a, double *b, int r1, int c1, int c2) -{ - int i, j, k; - - for(j = 0; j < c2; j++) - for(i = 0; i < r1; i++) - c[i + r1*j] = 0.0; - - for(j = 0; j < c2; j++) - for(i = 0; i < r1; i++) - for(k = 0; k < c1; k++) - c[i + r1*j] += a[i + r1*k] * b[k + c1*j]; -} - -void MLPOD::podArrayFill(int* output, int start, int length) -{ - for (int j = 0; j < length; ++j) - output[j] = start + j; -} - -void MLPOD::podArraySetValue(double *y, double a, int n) -{ - for (int i=0; icreate(xij, N, "pod:xij"); - memory->create(S, N*ns, "pod:S"); - memory->create(Q, N*ns, "pod:Q"); - memory->create(A, ns*ns, "pod:A"); - memory->create(b, ns, "pod:ns"); - - for (int i=0; i= max(1,3*N-1) - int info = 1; // = 0: successful exit - std::vector work(lwork); - DSYEV(&chv, &chu, &ns, A, &ns, b, work.data(), &lwork, &info); - - // order eigenvalues and eigenvectors from largest to smallest - - for (int j=0; jdestroy(xij); - memory->destroy(S); - memory->destroy(A); - memory->destroy(b); - memory->destroy(Q); -} - -void MLPOD::read_pod(const std::string &pod_file) -{ - pod.nbesselpars = 3; - delete[] pod.besselparams; - pod.besselparams = new double[3]; - delete[] pod.pbc; - pod.pbc = new int[3]; - - pod.besselparams[0] = 0.0; - pod.besselparams[1] = 2.0; - pod.besselparams[2] = 4.0; - - pod.nelements = 0; - pod.onebody = 1; - pod.besseldegree = 3; - pod.inversedegree = 6; - pod.quadraticpod = 0; - pod.rin = 0.5; - pod.rcut = 4.6; - - pod.snaptwojmax = 0; - pod.snapchemflag = 0; - pod.snaprfac0 = 0.99363; - - sna.twojmax = 0; - sna.ntypes = 0; - - std::string podfilename = pod_file; - FILE *fppod; - if (comm->me == 0) { - - fppod = utils::open_potential(podfilename,lmp,nullptr); - if (fppod == nullptr) - error->one(FLERR,"Cannot open POD coefficient file {}: ", - podfilename, utils::getsyserror()); - } - - // loop through lines of POD file and parse keywords - - char line[MAXLINE] = {'\0'}; - char *ptr; - int eof = 0; - while (true) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fppod); - if (ptr == nullptr) { - eof = 1; - fclose(fppod); - } - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); - - // words = ptrs to all words in line - // strip single and double quotes from words - - std::vector words; - try { - words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); - } catch (TokenizerException &) { - // ignore - } - - if (words.size() == 0) continue; - - const auto &keywd = words[0]; - - if (keywd == "species") { - pod.nelements = words.size()-1; - for (int ielem = 1; ielem <= pod.nelements; ielem++) { - pod.species.push_back(words[ielem]); - } - } - - if (keywd == "pbc") { - if (words.size() != 4) - error->one(FLERR,"Improper POD file.", utils::getsyserror()); - pod.pbc[0] = utils::inumeric(FLERR,words[1],false,lmp); - pod.pbc[1] = utils::inumeric(FLERR,words[2],false,lmp); - pod.pbc[2] = utils::inumeric(FLERR,words[3],false,lmp); - } - - if ((keywd != "#") && (keywd != "species") && (keywd != "pbc")) { - - if (words.size() != 2) - error->one(FLERR,"Improper POD file.", utils::getsyserror()); - - if (keywd == "rin") pod.rin = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "rcut") pod.rcut = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "bessel_scaling_parameter1") - pod.besselparams[0] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "bessel_scaling_parameter2") - pod.besselparams[1] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "bessel_scaling_parameter3") - pod.besselparams[2] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "bessel_polynomial_degree") - pod.besseldegree = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "inverse_polynomial_degree") - pod.inversedegree = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "onebody") pod.onebody = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "twobody_bessel_polynomial_degree") - pod.twobody[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "twobody_inverse_polynomial_degree") - pod.twobody[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "twobody_number_radial_basis_functions") - pod.twobody[2] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "threebody_bessel_polynomial_degree") - pod.threebody[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "threebody_inverse_polynomial_degree") - pod.threebody[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "threebody_number_radial_basis_functions") - pod.threebody[2] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "threebody_number_angular_basis_functions") - pod.threebody[3] = utils::inumeric(FLERR,words[1],false,lmp)-1; - if (keywd == "fourbody_bessel_polynomial_degree") - pod.fourbody[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_inverse_polynomial_degree") - pod.fourbody[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_number_radial_basis_functions") - pod.fourbody[2] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_twojmax") - pod.snaptwojmax = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_chemflag") - pod.snapchemflag = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_rfac0") - pod.snaprfac0 = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight1") - pod.snapelementweight[0] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight2") - pod.snapelementweight[1] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight3") - pod.snapelementweight[2] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight4") - pod.snapelementweight[3] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight5") - pod.snapelementweight[4] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic_pod_potential") - pod.quadraticpod = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic22_number_twobody_basis_functions") - pod.quadratic22[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic22_number_twobody_basis_functions") - pod.quadratic22[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic23_number_twobody_basis_functions") - pod.quadratic23[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic23_number_threebody_basis_functions") - pod.quadratic23[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic24_number_twobody_basis_functions") - pod.quadratic24[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic24_number_fourbody_basis_functions") - pod.quadratic24[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic33_number_threebody_basis_functions") - pod.quadratic33[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic33_number_threebody_basis_functions") - pod.quadratic33[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic34_number_threebody_basis_functions") - pod.quadratic34[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic34_number_fourbody_basis_functions") - pod.quadratic34[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic44_number_fourbody_basis_functions") - pod.quadratic44[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic44_number_fourbody_basis_functions") - pod.quadratic44[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic234_number_twobody_basis_functions") - pod.cubic234[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic234_number_threebody_basis_functions") - pod.cubic234[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic234_number_fourbody_basis_functions") - pod.cubic234[2] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic333_number_threebody_basis_functions") - pod.cubic333[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic444_number_fourbody_basis_functions") - pod.cubic444[0] = utils::inumeric(FLERR,words[1],false,lmp); - } - } - - pod.twobody[0] = pod.besseldegree; - pod.twobody[1] = pod.inversedegree; - pod.threebody[0] = pod.besseldegree; - pod.threebody[1] = pod.inversedegree; - - // number of snapshots - - pod.ns2 = pod.nbesselpars*pod.twobody[0] + pod.twobody[1]; - pod.ns3 = pod.nbesselpars*pod.threebody[0] + pod.threebody[1]; - pod.ns4 = pod.nbesselpars*pod.fourbody[0] + pod.fourbody[1]; - - for (int i = 0; i < pod.nbesselpars; i++) - if (fabs(pod.besselparams[i]) < 1e-3) pod.besselparams[i] = 1e-3; - - // allocate memory for eigenvectors and eigenvalues - - if (pod.ns2 > 0) { - memory->create(pod.Phi2, pod.ns2*pod.ns2, "pod:pod_Phi2"); - memory->create(pod.Lambda2, pod.ns2, "pod:pod_Lambda2"); - } - if (pod.ns3 > 0) { - memory->create(pod.Phi3, pod.ns3*pod.ns3, "pod:pod_Phi3"); - memory->create(pod.Lambda3, pod.ns3, "pod:pod_Lambda3"); - } - if (pod.ns4 > 0) { - memory->create(pod.Phi4, pod.ns4*pod.ns4, "pod:pod_Phi4"); - memory->create(pod.Lambda4, pod.ns4, "pod:pod_Lambda4"); - } - - if (pod.ns2 > 0) { - podeigenvaluedecomposition(pod.Phi2, pod.Lambda2, pod.besselparams, pod.rin, pod.rcut, - pod.twobody[0], pod.twobody[1], pod.nbesselpars, 2000); - -// /* Print eigenvalues */ -// print_matrix( "Eigenvalues for two-body potential:", 1, pod.ns2, pod.Lambda2, 1 ); -// -// /* Print eigenvectors */ -// print_matrix( "Eigenvectors for two-body potential:", pod.ns2, pod.ns2, pod.Phi2, pod.ns2); - } - if (pod.ns3 > 0) { - podeigenvaluedecomposition(pod.Phi3, pod.Lambda3, pod.besselparams, pod.rin, pod.rcut, - pod.threebody[0], pod.threebody[1], pod.nbesselpars, 2000); - } - if (pod.ns4 > 0) { - podeigenvaluedecomposition(pod.Phi4, pod.Lambda4, pod.besselparams, pod.rin, pod.rcut, - pod.fourbody[0], pod.fourbody[1], pod.nbesselpars, 2000); - } - - // number of chemical combinations - - pod.nc2 = pod.nelements*(pod.nelements+1)/2; - pod.nc3 = pod.nelements*pod.nelements*(pod.nelements+1)/2; - pod.nc4 = pod.snapchemflag ? pod.nelements*pod.nelements*pod.nelements*pod.nelements : pod.nelements; - - // number of basis functions and descriptors for one-body potential - - if (pod.onebody==1) { - pod.nbf1 = 1; - pod.nd1 = pod.nelements; - } else { - pod.nbf1 = 0; - pod.nd1 = 0; - } - - // number of basis functions and descriptors for two-body potential - - pod.nbf2 = pod.twobody[2]; - pod.nd2 = pod.nbf2*pod.nc2; - - // number of basis functions and descriptors for three-body potential - - pod.nrbf3 = pod.threebody[2]; - pod.nabf3 = pod.threebody[3]; - pod.nbf3 = pod.nrbf3*(1 + pod.nabf3); - pod.nd3 = pod.nbf3*pod.nc3; - - // number of basis functions and descriptors for four-body potential - - int twojmax = pod.snaptwojmax; - int idxb_count = 0; - if (twojmax > 0) { - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - if (j >= j1) idxb_count++; - } - pod.nbf4 = idxb_count; - pod.nd4 = pod.nbf4*pod.nc4; - - if (pod.quadraticpod==1) { - pod.quadratic23[0] = pod.nbf2; - pod.quadratic23[1] = pod.nbf3; - } - - pod.quadratic22[0] = MIN(pod.quadratic22[0], pod.nbf2); - pod.quadratic22[1] = MIN(pod.quadratic22[1], pod.nbf2); - pod.quadratic23[0] = MIN(pod.quadratic23[0], pod.nbf2); - pod.quadratic23[1] = MIN(pod.quadratic23[1], pod.nbf3); - pod.quadratic24[0] = MIN(pod.quadratic24[0], pod.nbf2); - pod.quadratic24[1] = MIN(pod.quadratic24[1], pod.nbf4); - pod.quadratic33[0] = MIN(pod.quadratic33[0], pod.nbf3); - pod.quadratic33[1] = MIN(pod.quadratic33[1], pod.nbf3); - pod.quadratic34[0] = MIN(pod.quadratic34[0], pod.nbf3); - pod.quadratic34[1] = MIN(pod.quadratic34[1], pod.nbf4); - pod.quadratic44[0] = MIN(pod.quadratic44[0], pod.nbf4); - pod.quadratic44[1] = MIN(pod.quadratic44[1], pod.nbf4); - - pod.cubic234[0] = MIN(pod.cubic234[0], pod.nbf2); - pod.cubic234[1] = MIN(pod.cubic234[1], pod.nbf3); - pod.cubic234[2] = MIN(pod.cubic234[2], pod.nbf4); - pod.cubic333[0] = MIN(pod.cubic333[0], pod.nbf3); - pod.cubic333[1] = MIN(pod.cubic333[0], pod.nbf3); - pod.cubic333[2] = MIN(pod.cubic333[0], pod.nbf3); - pod.cubic444[0] = MIN(pod.cubic444[0], pod.nbf4); - pod.cubic444[1] = MIN(pod.cubic444[0], pod.nbf4); - pod.cubic444[2] = MIN(pod.cubic444[0], pod.nbf4); - - // number of descriptors for quadratic POD potentials - - pod.nd22 = pod.quadratic22[0]*pod.quadratic22[1]*pod.nc2*pod.nc2; - pod.nd23 = pod.quadratic23[0]*pod.quadratic23[1]*pod.nc2*pod.nc3; - pod.nd24 = pod.quadratic24[0]*pod.quadratic24[1]*pod.nc2*pod.nc4; - pod.nd33 = pod.quadratic33[0]*pod.quadratic33[1]*pod.nc3*pod.nc3; - pod.nd34 = pod.quadratic34[0]*pod.quadratic34[1]*pod.nc3*pod.nc4; - pod.nd44 = pod.quadratic44[0]*pod.quadratic44[1]*pod.nc4*pod.nc4; - - int nq; - nq = pod.quadratic22[0]*pod.nc2; pod.nd22 = nq*(nq+1)/2; - nq = pod.quadratic33[0]*pod.nc3; pod.nd33 = nq*(nq+1)/2; - nq = pod.quadratic44[0]*pod.nc4; pod.nd44 = nq*(nq+1)/2; - - // number of descriptors for cubic POD potentials - - pod.nd234 = pod.cubic234[0]*pod.cubic234[1]*pod.cubic234[2]*pod.nc2*pod.nc3*pod.nc4; - nq = pod.cubic333[0]*pod.nc3; pod.nd333 = nq*(nq+1)*(nq+2)/6; - nq = pod.cubic444[0]*pod.nc4; pod.nd444 = nq*(nq+1)*(nq+2)/6; - - // total number of descriptors for all POD potentials - - pod.nd = pod.nd1 + pod.nd2 + pod.nd3 + pod.nd4 + pod.nd22 + pod.nd23 + pod.nd24 + - pod.nd33 + pod.nd34 + pod.nd44 + pod.nd234 + pod.nd333 + pod.nd444; - pod.nd1234 = pod.nd1 + pod.nd2 + pod.nd3 + pod.nd4; - - int nelements = pod.nelements; - delete[] pod.elemindex; - pod.elemindex = new int[nelements*nelements]; - - int k = 1; - for (int i=0; i < nelements; i++) { - for (int j=i; j < nelements; j++) { - pod.elemindex[i + nelements*j] = k; - pod.elemindex[j + nelements*i] = k; - k += 1; - } - } - - if (comm->me == 0) { - utils::logmesg(lmp, "**************** Begin of POD Potentials ****************\n"); - utils::logmesg(lmp, "species: "); - for (int i=0; ime == 0) { - - fpcoeff = utils::open_potential(coefffilename,lmp,nullptr); - if (fpcoeff == nullptr) - error->one(FLERR,"Cannot open POD coefficient file {}: ", - coefffilename, utils::getsyserror()); - } - - // check format for first line of file - - char line[MAXLINE] = {'\0'}; - char *ptr; - int eof = 0; - int nwords = 0; - while (nwords == 0) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpcoeff); - if (ptr == nullptr) { - eof = 1; - fclose(fpcoeff); - } - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); - - // strip comment, skip line if blank - - nwords = utils::count_words(utils::trim_comment(line)); - } - - if (nwords != 2) - error->all(FLERR,"Incorrect format in POD coefficient file"); - - // strip single and double quotes from words - - int ncoeffall; - std::string tmp_str; - try { - ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); - tmp_str = words.next_string(); - ncoeffall = words.next_int(); - } catch (TokenizerException &e) { - error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); - } - - // loop over single block of coefficients and insert values in pod.coeff - - memory->create(pod.coeff, ncoeffall, "pod:pod_coeff"); - - for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpcoeff); - if (ptr == nullptr) { - eof = 1; - fclose(fpcoeff); - } - } - - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) - error->all(FLERR,"Incorrect format in POD coefficient file"); - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); - - try { - ValueTokenizer coeff(utils::trim_comment(line)); - if (coeff.count() != 1) - error->all(FLERR,"Incorrect format in POD coefficient file"); - - pod.coeff[icoeff] = coeff.next_double(); - } catch (TokenizerException &e) { - error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); - } - } - if (comm->me == 0) { - if (!eof) fclose(fpcoeff); - } -} - -/*********************************************************************************************************/ - -void MLPOD::linear_descriptors(double *gd, double *efatom, double *y, double *tmpmem, - int *atomtype, int *alist, int *pairlist, int * /*pairnum*/, - int *pairnumsum, int *tmpint, int natom, int Nij) -{ - int dim = 3; - int nelements = pod.nelements; - int nbesselpars = pod.nbesselpars; - int nrbf2 = pod.nbf2; - int nabf3 = pod.nabf3; - int nrbf3 = pod.nrbf3; - int nd1 = pod.nd1; - int nd2 = pod.nd2; - int nd3 = pod.nd3; - int nd4 = pod.nd4; - int nd1234 = nd1+nd2+nd3+nd4; - int *pdegree2 = pod.twobody; - int *elemindex = pod.elemindex; - double rin = pod.rin; - double rcut = pod.rcut; - double *Phi2 = pod.Phi2; - double *besselparams = pod.besselparams; - - double *fatom1 = &efatom[0]; - double *fatom2 = &efatom[dim*natom*(nd1)]; - double *fatom3 = &efatom[dim*natom*(nd1+nd2)]; - double *fatom4 = &efatom[dim*natom*(nd1+nd2+nd3)]; - double *eatom1 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)]; - double *eatom2 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*nd1]; - double *eatom3 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*(nd1+nd2)]; - double *eatom4 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*(nd1+nd2+nd3)]; - - podArraySetValue(fatom1, 0.0, (1+dim)*natom*(nd1+nd2+nd3+nd4)); - - double *rij = &tmpmem[0]; // 3*Nij - int *ai = &tmpint[0]; // Nij - int *aj = &tmpint[Nij]; // Nij - int *ti = &tmpint[2*Nij]; // Nij - int *tj = &tmpint[3*Nij]; // Nij - podNeighPairs(rij, y, ai, aj, ti, tj, pairlist, pairnumsum, atomtype, - alist, natom, dim); - - // peratom descriptors for one-body, two-body, and three-body linear potentials - - poddesc(eatom1, fatom1, eatom2, fatom2, eatom3, fatom3, rij, Phi2, besselparams, - &tmpmem[3*Nij], rin, rcut, pairnumsum, atomtype, ai, aj, ti, tj, elemindex, pdegree2, - nbesselpars, nrbf2, nrbf3, nabf3, nelements, Nij, natom); - - if (pod.snaptwojmax > 0) - snapdesc(eatom4, fatom4, rij, &tmpmem[3*Nij], atomtype, ai, aj, ti, tj, natom, Nij); - - // global descriptors for one-body, two-body, three-body, and four-bodt linear potentials - - podArraySetValue(tmpmem, 1.0, natom); - - char cht = 'T'; - double one = 1.0, zero = 0.0; - int inc1 = 1; - DGEMV(&cht, &natom, &nd1234, &one, eatom1, &natom, tmpmem, &inc1, &zero, gd, &inc1); -} - -void MLPOD::quadratic_descriptors(double* d23, double *dd23, double* d2, double *d3, double* dd2, double *dd3, - int M2, int M3, int N) -{ - for (int m3 = 0; m3 0) energy += quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2); - - // calculate energy for quadratic23 potential - - if (nd23 > 0) energy += quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3); - - // calculate energy for quadratic24 potential - - if (nd24 > 0) energy += quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4); - - // calculate energy for quadratic33 potential - - if (nd33 > 0) energy += quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3); - - // calculate energy for quadratic34 potential - - if (nd34 > 0) energy += quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4); - - // calculate energy for quadratic44 potential - - if (nd44 > 0) energy += quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4); - - // calculate energy for cubic234 potential - - if (nd234 > 0) energy += cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4); - - // calculate energy for cubic333 potential - - if (nd333 > 0) energy += cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3); - - // calculate energy for cubic444 potential - - if (nd444 > 0) energy += cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4); - - // calculate effective POD coefficients - - for (int i=0; i< nd1234; i++) c1[i] += coeff[i]; - - // calculate force = gdd * c1 - - char chn = 'N'; - double one = 1.0, zero = 0.0; - int inc1 = 1; - DGEMV(&chn, &nforce, &nd1234, &one, gdd, &nforce, c1, &inc1, &zero, force, &inc1); - - return energy; -} - -double MLPOD::energyforce_calculation(double *force, double *gd, double *gdd, double *coeff, double *y, - int *atomtype, int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, int natom, int Nij) -{ - int dim = 3; - int nd1234 = pod.nd1+pod.nd2+pod.nd3+pod.nd4; - double *tmpmem = &gdd[dim*natom*nd1234+natom*nd1234]; - - // calculate POD and SNAP descriptors and their derivatives - - linear_descriptors(gd, gdd, y, tmpmem, atomtype, alist, - pairlist, pairnum, pairnumsum, tmpint, natom, Nij); - - // calculate energy and force - - double energy = 0.0; - energy = calculate_energyforce(force, gd, gdd, coeff, &gdd[dim*natom*nd1234], natom); - - return energy; -} - -void MLPOD::podNeighPairs(double *xij, double *x, int *ai, int *aj, int *ti, int *tj, - int *pairlist, int *pairnumsum, int *atomtype, int *alist, int inum, int dim) -{ - for (int ii=0; ii j) - ik = lk + s; - k = aj[ik]; // atom k - typek = tj[ik] - 1; - xik1 = yij[0+dim*ik]; // xk - xi - xik2 = yij[1+dim*ik]; // xk - xi - xik3 = yij[2+dim*ik]; // xk - xi - riksq = xik1*xik1 + xik2*xik2 + xik3*xik3; - rik = sqrt(riksq); - - xdot = xij1*xik1 + xij2*xik2 + xij3*xik3; - costhe = xdot/(rij*rik); - costhe = costhe > 1.0 ? 1.0 : costhe; - costhe = costhe < -1.0 ? -1.0 : costhe; - xdot = costhe*(rij*rik); - - sinthe = sqrt(1.0 - costhe*costhe); - sinthe = sinthe > 1e-12 ? sinthe : 1e-12; - theta = acos(costhe); - dtheta = -1.0/sinthe; - - tm1 = 1.0/(rij*rijsq*rik); - tm2 = 1.0/(rij*riksq*rik); - dct1 = (xik1*rijsq - xij1*xdot)*tm1; - dct2 = (xik2*rijsq - xij2*xdot)*tm1; - dct3 = (xik3*rijsq - xij3*xdot)*tm1; - dct4 = (xij1*riksq - xik1*xdot)*tm2; - dct5 = (xij2*riksq - xik2*xdot)*tm2; - dct6 = (xij3*riksq - xik3*xdot)*tm2; - - for (int p=0; p = j1) idxb_count++; - - int idxb_max = idxb_count; - idx_max[2] = idxb_max; - - idxb_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - if (j >= j1) { - idxb[idxb_count*3 + 0] = j1; - idxb[idxb_count*3 + 1] = j2; - idxb[idxb_count*3 + 2] = j; - idxb_count++; - } - - idxb_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - if (j >= j1) { - idxb_block[j + j2*jdim + j1*jdim*jdim] = idxb_count; - idxb_count++; - } - } - - // index list for zlist - - int idxz_count = 0; - - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - for (int mb = 0; 2*mb <= j; mb++) - for (int ma = 0; ma <= j; ma++) - idxz_count++; - - int idxz_max = idxz_count; - idx_max[3] = idxz_max; - - idxz_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - idxz_block[j + j2*jdim + j1*jdim*jdim] = idxz_count; - - for (int mb = 0; 2*mb <= j; mb++) - for (int ma = 0; ma <= j; ma++) { - - idxz[idxz_count*10 + 0] = j1; - idxz[idxz_count*10 + 1] = j2; - idxz[idxz_count*10 + 2] = j; - idxz[idxz_count*10 + 3] = MAX(0, (2 * ma - j - j2 + j1) / 2); - idxz[idxz_count*10 + 4] = (2 * ma - j - (2 * idxz[idxz_count*10 + 3] - j1) + j2) / 2; - idxz[idxz_count*10 + 5] = MIN(j1, (2 * ma - j + j2 + j1) / 2) - idxz[idxz_count*10 + 3] + 1; - idxz[idxz_count*10 + 6] = MAX(0, (2 * mb - j - j2 + j1) / 2); - idxz[idxz_count*10 + 7] = (2 * mb - j - (2 * idxz[idxz_count*10 + 6] - j1) + j2) / 2; - idxz[idxz_count*10 + 8] = MIN(j1, (2 * mb - j + j2 + j1) / 2) - idxz[idxz_count*10 + 6] + 1; - - const int jju = idxu_block[j] + (j+1)*mb + ma; - idxz[idxz_count*10 + 9] = jju; - - idxz_count++; - } - } -}; - -void snapInitRootpqArray(double *rootpqarray, int twojmax) -{ - int jdim = twojmax + 1; - for (int p = 1; p <= twojmax; p++) - for (int q = 1; q <= twojmax; q++) - rootpqarray[p*jdim + q] = sqrt(((double) p)/q); -}; - -double snapDeltacg(double *factorial, int j1, int j2, int j) -{ - double sfaccg = factorial[(j1 + j2 + j) / 2 + 1]; - return sqrt(factorial[(j1 + j2 - j) / 2] * - factorial[(j1 - j2 + j) / 2] * - factorial[(-j1 + j2 + j) / 2] / sfaccg); -}; - -void snapInitClebschGordan(double *cglist, double *factorial, int twojmax) -{ - double sum,dcg,sfaccg; - int m, aa2, bb2, cc2; - int ifac; - - int idxcg_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - for (int m1 = 0; m1 <= j1; m1++) { - aa2 = 2 * m1 - j1; - - for (int m2 = 0; m2 <= j2; m2++) { - - bb2 = 2 * m2 - j2; - m = (aa2 + bb2 + j) / 2; - - if(m < 0 || m > j) { - cglist[idxcg_count] = 0.0; - idxcg_count++; - continue; - } - - sum = 0.0; - - for (int z = MAX(0, MAX(-(j - j2 + aa2) - / 2, -(j - j1 - bb2) / 2)); - z <= MIN((j1 + j2 - j) / 2, - MIN((j1 - aa2) / 2, (j2 + bb2) / 2)); - z++) { - ifac = z % 2 ? -1 : 1; - sum += ifac / - (factorial[z] * - factorial[(j1 + j2 - j) / 2 - z] * - factorial[(j1 - aa2) / 2 - z] * - factorial[(j2 + bb2) / 2 - z] * - factorial[(j - j2 + aa2) / 2 + z] * - factorial[(j - j1 - bb2) / 2 + z]); - } - - cc2 = 2 * m - j; - dcg = snapDeltacg(factorial, j1, j2, j); - sfaccg = sqrt(factorial[(j1 + aa2) / 2] * - factorial[(j1 - aa2) / 2] * - factorial[(j2 + bb2) / 2] * - factorial[(j2 - bb2) / 2] * - factorial[(j + cc2) / 2] * - factorial[(j - cc2) / 2] * - (j + 1)); - - cglist[idxcg_count] = sum * dcg * sfaccg; - idxcg_count++; - } - } - } -} - -void snapInitSna(double *rootpqarray, double *cglist, double *factorial, int *idx_max, int *idxz, - int *idxz_block, int *idxb, int *idxb_block, int *idxu_block, int *idxcg_block, int twojmax) -{ - snapBuildIndexList(idx_max, idxz, idxz_block, idxb, - idxb_block, idxu_block, idxcg_block, twojmax); - - snapInitRootpqArray(rootpqarray, twojmax); - snapInitClebschGordan(cglist, factorial, twojmax); -} - -void MLPOD::snapSetup(int twojmax, int ntypes) -{ - sna.twojmax = twojmax; - sna.ntypes = ntypes; - - int jdim = twojmax + 1; - int jdimpq = twojmax + 2; - - memory->create(sna.map, ntypes+1, "pod:sna_map"); - memory->create(sna.idxcg_block, jdim*jdim*jdim, "pod:sna_idxcg_block"); - memory->create(sna.idxz_block, jdim*jdim*jdim, "pod:sna_idxz_block"); - memory->create(sna.idxb_block, jdim*jdim*jdim, "pod:sna_idxb_block"); - memory->create(sna.idxu_block, jdim, "pod:sna_idxu_block"); - memory->create(sna.idx_max, 5, "pod:sna_idx_max"); - - int idxb_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - if (j >= j1) idxb_count++; - - int idxz_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - for (int mb = 0; 2*mb <= j; mb++) - for (int ma = 0; ma <= j; ma++) - idxz_count++; - - int idxcg_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - for (int m1 = 0; m1 <= j1; m1++) - for (int m2 = 0; m2 <= j2; m2++) - idxcg_count++; - } - - memory->create(sna.idxz, idxz_count*10, "pod:sna_idxz"); - memory->create(sna.idxb, idxb_count*3, "pod:sna_idxb"); - memory->create(sna.rcutsq, (ntypes+1)*(ntypes+1), "pod:sna_rcutsq"); - memory->create(sna.radelem, ntypes+1, "pod:sna_radelem"); - memory->create(sna.wjelem, ntypes+1, "pod:sna_wjelem"); - memory->create(sna.rootpqarray, jdimpq*jdimpq, "pod:sna_rootpqarray"); - memory->create(sna.cglist, idxcg_count, "pod:sna_cglist"); - memory->create(sna.bzero, jdim, "pod:sna_bzero"); - memory->create(sna.fac, 168, "pod:sna_fac"); - - for (int i=0; i rcutij) { - sfac = 0.0; - dsfac = 0.0; - } - else { - double rcutfac0 = MY_PI / (rcutij - rmin0); - sfac = 0.5 * (cos((r - rmin0) * rcutfac0) + 1.0); - dsfac = -0.5 * sin((r - rmin0) * rcutfac0) * rcutfac0; - } - } - sfac *= wjelem[tj[ij]]; - dsfac *= wjelem[tj[ij]]; - - double r0inv, dr0invdr; - double a_r, a_i, b_r, b_i; - double da_r[3], da_i[3], db_r[3], db_i[3]; - double dz0[3], dr0inv[3]; - double rootpq; - int jdim = twojmax + 1; - - r0inv = 1.0 / sqrt(r * r + z0 * z0); - a_r = r0inv * z0; - a_i = -r0inv * z; - b_r = r0inv * y; - b_i = -r0inv * x; - - dr0invdr = -cube(r0inv) * (r + z0 * dz0dr); - - dr0inv[0] = dr0invdr * ux; - dr0inv[1] = dr0invdr * uy; - dr0inv[2] = dr0invdr * uz; - - dz0[0] = dz0dr * ux; - dz0[1] = dz0dr * uy; - dz0[2] = dz0dr * uz; - - for (int k = 0; k < 3; k++) { - da_r[k] = dz0[k] * r0inv + z0 * dr0inv[k]; - da_i[k] = -z * dr0inv[k]; - } - da_i[2] += -r0inv; - - for (int k = 0; k < 3; k++) { - db_r[k] = y * dr0inv[k]; - db_i[k] = -x * dr0inv[k]; - } - db_i[0] += -r0inv; - db_r[1] += r0inv; - - Sr[ij+0*ijnum] = 1.0; - Si[ij+0*ijnum] = 0.0; - Srx[ij+0*ijnum] = 0.0; - Six[ij+0*ijnum] = 0.0; - Sry[ij+0*ijnum] = 0.0; - Siy[ij+0*ijnum] = 0.0; - Srz[ij+0*ijnum] = 0.0; - Siz[ij+0*ijnum] = 0.0; - for (int j = 1; j <= twojmax; j++) { - int jju = idxu_block[j]; - int jjup = idxu_block[j-1]; - - // fill in left side of matrix layer from previous layer - - for (int mb = 0; 2*mb <= j; mb++) { - Sr[ij+jju*ijnum] = 0.0; - Si[ij+jju*ijnum] = 0.0; - Srx[ij+jju*ijnum] = 0.0; - Six[ij+jju*ijnum] = 0.0; - Sry[ij+jju*ijnum] = 0.0; - Siy[ij+jju*ijnum] = 0.0; - Srz[ij+jju*ijnum] = 0.0; - Siz[ij+jju*ijnum] = 0.0; - for (int ma = 0; ma < j; ma++) { - rootpq = rootpqarray[(j - ma)*jdim + (j - mb)]; - int njju = ij+jju*ijnum; - int njju1 = ij+(jju+1)*ijnum; - int njjup = ij+jjup*ijnum; - double u_r = Sr[njjup]; - double u_i = Si[njjup]; - double ux_r = Srx[njjup]; - double ux_i = Six[njjup]; - double uy_r = Sry[njjup]; - double uy_i = Siy[njjup]; - double uz_r = Srz[njjup]; - double uz_i = Siz[njjup]; - - Sr[njju] += rootpq * (a_r * u_r + a_i * u_i); - Si[njju] += rootpq * (a_r * u_i - a_i * u_r); - Srx[njju] += rootpq * (da_r[0] * u_r + da_i[0] * u_i + a_r * ux_r + a_i * ux_i); - Six[njju] += rootpq * (da_r[0] * u_i - da_i[0] * u_r + a_r * ux_i - a_i * ux_r); - Sry[njju] += rootpq * (da_r[1] * u_r + da_i[1] * u_i + a_r * uy_r + a_i * uy_i); - Siy[njju] += rootpq * (da_r[1] * u_i - da_i[1] * u_r + a_r * uy_i - a_i * uy_r); - Srz[njju] += rootpq * (da_r[2] * u_r + da_i[2] * u_i + a_r * uz_r + a_i * uz_i); - Siz[njju] += rootpq * (da_r[2] * u_i - da_i[2] * u_r + a_r * uz_i - a_i * uz_r); - - rootpq = rootpqarray[(ma + 1)*jdim + (j - mb)]; - Sr[njju1] = -rootpq * (b_r * u_r + b_i * u_i); - Si[njju1] = -rootpq * (b_r * u_i - b_i * u_r); - Srx[njju1] = -rootpq * (db_r[0] * u_r + db_i[0] * u_i + b_r * ux_r + b_i * ux_i); - Six[njju1] = -rootpq * (db_r[0] * u_i - db_i[0] * u_r + b_r * ux_i - b_i * ux_r); - Sry[njju1] = -rootpq * (db_r[1] * u_r + db_i[1] * u_i + b_r * uy_r + b_i * uy_i); - Siy[njju1] = -rootpq * (db_r[1] * u_i - db_i[1] * u_r + b_r * uy_i - b_i * uy_r); - Srz[njju1] = -rootpq * (db_r[2] * u_r + db_i[2] * u_i + b_r * uz_r + b_i * uz_i); - Siz[njju1] = -rootpq * (db_r[2] * u_i - db_i[2] * u_r + b_r * uz_i - b_i * uz_r); - jju++; - jjup++; - } - jju++; - } - - jju = idxu_block[j]; - jjup = jju+(j+1)*(j+1)-1; - int mbpar = 1; - for (int mb = 0; 2*mb <= j; mb++) { - int mapar = mbpar; - for (int ma = 0; ma <= j; ma++) { - int njju = ij+jju*ijnum; - int njjup = ij+jjup*ijnum; - if (mapar == 1) { - Sr[njjup] = Sr[njju]; - Si[njjup] = -Si[njju]; - if (j%2==1 && mb==(j/2)) { - Srx[njjup] = Srx[njju]; - Six[njjup] = -Six[njju]; - Sry[njjup] = Sry[njju]; - Siy[njjup] = -Siy[njju]; - Srz[njjup] = Srz[njju]; - Siz[njjup] = -Siz[njju]; - } - } else { - Sr[njjup] = -Sr[njju]; - Si[njjup] = Si[njju]; - if (j%2==1 && mb==(j/2)) { - Srx[njjup] = -Srx[njju]; - Six[njjup] = Six[njju]; - Sry[njjup] = -Sry[njju]; - Siy[njjup] = Siy[njju]; - Srz[njjup] = -Srz[njju]; - Siz[njjup] = Siz[njju]; - } - } - mapar = -mapar; - jju++; - jjup--; - } - mbpar = -mbpar; - } - } - - for (int j = 0; j <= twojmax; j++) { - int jju = idxu_block[j]; - for (int mb = 0; 2*mb <= j; mb++) - for (int ma = 0; ma <= j; ma++) { - int ijk = ij+jju*ijnum; - Srx[ijk] = dsfac * Sr[ijk] * ux + sfac * Srx[ijk]; - Six[ijk] = dsfac * Si[ijk] * ux + sfac * Six[ijk]; - Sry[ijk] = dsfac * Sr[ijk] * uy + sfac * Sry[ijk]; - Siy[ijk] = dsfac * Si[ijk] * uy + sfac * Siy[ijk]; - Srz[ijk] = dsfac * Sr[ijk] * uz + sfac * Srz[ijk]; - Siz[ijk] = dsfac * Si[ijk] * uz + sfac * Siz[ijk]; - jju++; - } - } - - for (int k=0; k 1e-20) { - rij[ninside*3 + 0] = delx; - rij[ninside*3 + 1] = dely; - rij[ninside*3 + 2] = delz; - idxi[ninside] = ii; - ai[ninside] = gi; - aj[ninside] = gj; - ti[ninside] = itype; - tj[ninside] = atomtype[gj]; - ninside++; - pairnumsum[ii+1] += 1; - } - } - } - - pairnumsum[0] = 0; - for (int ii=0; ii j) - ik = lk + s; - typek = tj[ik] - 1; - xik1 = yij[0+dim*ik]; // xk - xi - xik2 = yij[1+dim*ik]; // xk - xi - xik3 = yij[2+dim*ik]; // xk - xi s - riksq = xik1*xik1 + xik2*xik2 + xik3*xik3; - rik = sqrt(riksq); - - xdot = xij1*xik1 + xij2*xik2 + xij3*xik3; - costhe = xdot/(rij*rik); - costhe = costhe > 1.0 ? 1.0 : costhe; - costhe = costhe < -1.0 ? -1.0 : costhe; - theta = acos(costhe); - - for (int p=0; p rcutij) { - sfac = 0.0; - } - else { - double rcutfac0 = MY_PI / (rcutij - rmin0); - sfac = 0.5 * (cos((r - rmin0) * rcutfac0) + 1.0); - } - } - sfac *= wjelem[tj[ij]]; - - double r0inv; - double a_r, a_i, b_r, b_i; - double rootpq; - int jdim = twojmax + 1; - - r0inv = 1.0 / sqrt(r * r + z0 * z0); - a_r = r0inv * z0; - a_i = -r0inv * z; - b_r = r0inv * y; - b_i = -r0inv * x; - - Sr[ij+0*ijnum] = 1.0; - Si[ij+0*ijnum] = 0.0; - for (int j = 1; j <= twojmax; j++) { - int jju = idxu_block[j]; - int jjup = idxu_block[j-1]; - - // fill in left side of matrix layer from previous layer - - for (int mb = 0; 2*mb <= j; mb++) { - Sr[ij+jju*ijnum] = 0.0; - Si[ij+jju*ijnum] = 0.0; - for (int ma = 0; ma < j; ma++) { - rootpq = rootpqarray[(j - ma)*jdim + (j - mb)]; - int njju = ij+jju*ijnum; - int njju1 = ij+(jju+1)*ijnum; - int njjup = ij+jjup*ijnum; - double u_r = Sr[njjup]; - double u_i = Si[njjup]; - - Sr[njju] += rootpq * (a_r * u_r + a_i * u_i); - Si[njju] += rootpq * (a_r * u_i - a_i * u_r); - - rootpq = rootpqarray[(ma + 1)*jdim + (j - mb)]; - Sr[njju1] = -rootpq * (b_r * u_r + b_i * u_i); - Si[njju1] = -rootpq * (b_r * u_i - b_i * u_r); - jju++; - jjup++; - } - jju++; - } - - jju = idxu_block[j]; - jjup = jju+(j+1)*(j+1)-1; - int mbpar = 1; - for (int mb = 0; 2*mb <= j; mb++) { - int mapar = mbpar; - for (int ma = 0; ma <= j; ma++) { - int njju = ij+jju*ijnum; - int njjup = ij+jjup*ijnum; - if (mapar == 1) { - Sr[njjup] = Sr[njju]; - Si[njjup] = -Si[njju]; - } else { - Sr[njjup] = -Sr[njju]; - Si[njjup] = Si[njju]; - } - mapar = -mapar; - jju++; - jjup--; - } - mbpar = -mbpar; - } - } - - for (int k=0; k 0) - snapdesc_ij(eatom4, rij, tmpmem, atomtype, idxi, ti, tj, natom, Nij); - - // global descriptors for one-body, two-body, three-body, and four-bodt linear potentials - - podArraySetValue(tmpmem, 1.0, natom); - - char cht = 'T'; - double one = 1.0; - int inc1 = 1; - DGEMV(&cht, &natom, &nd1234, &one, eatom1, &natom, tmpmem, &inc1, &one, gd, &inc1); -} - -double MLPOD::calculate_energy(double *effectivecoeff, double *gd, double *coeff) -{ - int nd1 = pod.nd1; - int nd2 = pod.nd2; - int nd3 = pod.nd3; - int nd4 = pod.nd4; - int nd1234 = nd1+nd2+nd3+nd4; - int nd22 = pod.nd22; - int nd23 = pod.nd23; - int nd24 = pod.nd24; - int nd33 = pod.nd33; - int nd34 = pod.nd34; - int nd44 = pod.nd44; - int nd234 = pod.nd234; - int nd333 = pod.nd333; - int nd444 = pod.nd444; - int nc2 = pod.nc2; - int nc3 = pod.nc3; - int nc4 = pod.nc4; - - // two-body, three-body, and four-body descriptors - - double *d2 = &gd[nd1]; - double *d3 = &gd[nd1+nd2]; - double *d4 = &gd[nd1+nd2+nd3]; - - // quadratic and cubic POD coefficients - - double *coeff22 = &coeff[nd1234]; - double *coeff23 = &coeff[nd1234+nd22]; - double *coeff24 = &coeff[nd1234+nd22+nd23]; - double *coeff33 = &coeff[nd1234+nd22+nd23+nd24]; - double *coeff34 = &coeff[nd1234+nd22+nd23+nd24+nd33]; - double *coeff44 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34]; - double *coeff234 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44]; - double *coeff333 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234]; - double *coeff444 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333]; - - // calculate energy for linear potentials - - double energy = 0.0; - for (int i=0; i< nd1234; i++) { - effectivecoeff[i] = 0.0; - energy += coeff[i]*gd[i]; - } - - // effective POD coefficients for calculating force - - double *c2 = &effectivecoeff[nd1]; - double *c3 = &effectivecoeff[nd1+nd2]; - double *c4 = &effectivecoeff[nd1+nd2+nd3]; - - // calculate energy for quadratic22 potential - - if (nd22 > 0) energy += quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2); - - // calculate energy for quadratic23 potential - - if (nd23 > 0) energy += quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3); - - // calculate energy for quadratic24 potential - - if (nd24 > 0) energy += quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4); - - // calculate energy for quadratic33 potential - - if (nd33 > 0) energy += quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3); - - // calculate energy for quadratic34 potential - - if (nd34 > 0) energy += quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4); - - // calculate energy for quadratic44 potential - - if (nd44 > 0) energy += quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4); - - // calculate energy for cubic234 potential - - if (nd234 > 0) energy += cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4); - - // calculate energy for cubic333 potential - - if (nd333 > 0) energy += cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3); - - // calculate energy for cubic444 potential - - if (nd444 > 0) energy += cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4); - - // calculate effective POD coefficients - - for (int i=0; i< nd1234; i++) effectivecoeff[i] += coeff[i]; - - return energy; -} - -double MLPOD::calculate_energy(double *energycoeff, double *forcecoeff, double *gd, - double *gdall, double *coeff) -{ - int nd1 = pod.nd1; - int nd2 = pod.nd2; - int nd3 = pod.nd3; - int nd4 = pod.nd4; - int nd1234 = nd1+nd2+nd3+nd4; - int nd22 = pod.nd22; - int nd23 = pod.nd23; - int nd24 = pod.nd24; - int nd33 = pod.nd33; - int nd34 = pod.nd34; - int nd44 = pod.nd44; - int nd234 = pod.nd234; - int nd333 = pod.nd333; - int nd444 = pod.nd444; - int nc2 = pod.nc2; - int nc3 = pod.nc3; - int nc4 = pod.nc4; - - // quadratic and cubic POD coefficients - - double *coeff22 = &coeff[nd1234]; - double *coeff23 = &coeff[nd1234+nd22]; - double *coeff24 = &coeff[nd1234+nd22+nd23]; - double *coeff33 = &coeff[nd1234+nd22+nd23+nd24]; - double *coeff34 = &coeff[nd1234+nd22+nd23+nd24+nd33]; - double *coeff44 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34]; - double *coeff234 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44]; - double *coeff333 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234]; - double *coeff444 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333]; - - // sum global descriptors over all MPI ranks - - MPI_Allreduce(gd, gdall, nd1234, MPI_DOUBLE, MPI_SUM, world); - - for (int i=0; i< nd1234; i++) { - energycoeff[i] = 0.0; - forcecoeff[i] = 0.0; - } - - // effective POD coefficients for calculating force - - double *c2 = &forcecoeff[nd1]; - double *c3 = &forcecoeff[nd1+nd2]; - double *c4 = &forcecoeff[nd1+nd2+nd3]; - - // effective POD coefficients for calculating energy - - double *ce2 = &energycoeff[nd1]; - double *ce3 = &energycoeff[nd1+nd2]; - double *ce4 = &energycoeff[nd1+nd2+nd3]; - - // two-body, three-body, and four-body descriptors - - double *d2 = &gdall[nd1]; - double *d3 = &gdall[nd1+nd2]; - double *d4 = &gdall[nd1+nd2+nd3]; - - // calculate energy for quadratic22 potential - - if (nd22 > 0) quadratic_coefficients(ce2, c2, d2, coeff22, pod.quadratic22, nc2); - - // calculate energy for quadratic23 potential - - if (nd23 > 0) quadratic_coefficients(ce2, ce3, c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3); - - // calculate energy for quadratic24 potential - - if (nd24 > 0) quadratic_coefficients(ce2, ce4, c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4); - - // calculate energy for quadratic33 potential - - if (nd33 > 0) quadratic_coefficients(ce3, c3, d3, coeff33, pod.quadratic33, nc3); - - // calculate energy for quadratic34 potential - - if (nd34 > 0) quadratic_coefficients(ce3, ce4, c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4); - - // calculate energy for quadratic44 potential - - if (nd44 > 0) quadratic_coefficients(ce4, c4, d4, coeff44, pod.quadratic44, nc4); - - // calculate energy for cubic234 potential - - if (nd234 > 0) cubic_coefficients(ce2, ce3, ce4, c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4); - - // calculate energy for cubic333 potential - - if (nd333 > 0) cubic_coefficients(ce3, c3, d3, coeff333, pod.cubic333, nc3); - - // calculate energy for cubic444 potential - - if (nd444 > 0) cubic_coefficients(ce4, c4, d4, coeff444, pod.cubic444, nc4); - - // calculate effective POD coefficients - - for (int i=0; i< nd1234; i++) { - energycoeff[i] += coeff[i]; - forcecoeff[i] += coeff[i]; - } - - // calculate energy - - double energy = 0.0; - for (int i=0; i< nd1234; i++) - energy += energycoeff[i]*gd[i]; - - return energy; -} - -void MLPOD::pod2body_force(double *force, double *fij, double *coeff2, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int /*natom*/, int N) -{ - int nelements2 = nelements*(nelements+1)/2; - for (int n=0; n j) - ik = lk + s; - k = aj[ik]; // atom k - typek = tj[ik] - 1; - xik1 = yij[0+dim*ik]; // xk - xi - xik2 = yij[1+dim*ik]; // xk - xi - xik3 = yij[2+dim*ik]; // xk - xi s - riksq = xik1*xik1 + xik2*xik2 + xik3*xik3; - rik = sqrt(riksq); - - xdot = xij1*xik1 + xij2*xik2 + xij3*xik3; - costhe = xdot/(rij*rik); - costhe = costhe > 1.0 ? 1.0 : costhe; - costhe = costhe < -1.0 ? -1.0 : costhe; - xdot = costhe*(rij*rik); - - sinthe = sqrt(1.0 - costhe*costhe); - sinthe = sinthe > 1e-12 ? sinthe : 1e-12; - theta = acos(costhe); - dtheta = -1.0/sinthe; - - tm1 = 1.0/(rij*rijsq*rik); - tm2 = 1.0/(rij*riksq*rik); - dct1 = (xik1*rijsq - xij1*xdot)*tm1; - dct2 = (xik2*rijsq - xij2*xdot)*tm1; - dct3 = (xik3*rijsq - xij3*xdot)*tm1; - dct4 = (xij1*riksq - xik1*xdot)*tm2; - dct5 = (xij2*riksq - xik2*xdot)*tm2; - dct6 = (xij3*riksq - xik3*xdot)*tm2; - - for (int p=0; p 0) - pod4body_force(force, rij, coeff4, tmpmem, atomtype, idxi, ai, aj, ti, tj, natom, Nij); -} - -double MLPOD::energyforce_calculation(double *force, double *podcoeff, double *effectivecoeff, double *gd, double *rij, - double *tmpmem, int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij) -{ - int nd1234 = pod.nd1+pod.nd2+pod.nd3+pod.nd4; - double *eatom = &tmpmem[0]; - - podArraySetValue(gd, 0.0, nd1234); - linear_descriptors_ij(gd, eatom, rij, &tmpmem[natom*nd1234], pairnumsum, atomtype, idxi, ti, tj, natom, Nij); - - // Need to do MPI_Allreduce on gd for parallel - - double energy = calculate_energy(effectivecoeff, gd, podcoeff); - - podArraySetValue(force, 0.0, 3*natom); - - calculate_force(force, effectivecoeff, rij, tmpmem, pairnumsum, atomtype, idxi, ai, aj, ti, tj, natom, Nij); - - return energy; -} - - -void MLPOD::pod2body_force(double **force, double *fij, double *coeff2, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int /*natom*/, int N) -{ - int nelements2 = nelements*(nelements+1)/2; - for (int n=0; n j) - ik = lk + s; - k = aj[ik]; // atom k - typek = tj[ik] - 1; - xik1 = yij[0+dim*ik]; // xk - xi - xik2 = yij[1+dim*ik]; // xk - xi - xik3 = yij[2+dim*ik]; // xk - xi s - riksq = xik1*xik1 + xik2*xik2 + xik3*xik3; - rik = sqrt(riksq); - - xdot = xij1*xik1 + xij2*xik2 + xij3*xik3; - costhe = xdot/(rij*rik); - costhe = costhe > 1.0 ? 1.0 : costhe; - costhe = costhe < -1.0 ? -1.0 : costhe; - xdot = costhe*(rij*rik); - - sinthe = pow(1.0 - costhe*costhe, 0.5); - sinthe = sinthe > 1e-12 ? sinthe : 1e-12; - theta = acos(costhe); - dtheta = -1.0/sinthe; - - tm1 = 1.0/(rij*rijsq*rik); - tm2 = 1.0/(rij*riksq*rik); - dct1 = (xik1*rijsq - xij1*xdot)*tm1; - dct2 = (xik2*rijsq - xij2*xdot)*tm1; - dct3 = (xik3*rijsq - xij3*xdot)*tm1; - dct4 = (xij1*riksq - xik1*xdot)*tm2; - dct5 = (xij2*riksq - xik2*xdot)*tm2; - dct6 = (xij3*riksq - xik3*xdot)*tm2; - - for (int p=0; p 0) - pod4body_force(force, rij, coeff4, tmpmem, atomtype, idxi, ai, aj, ti, tj, natom, Nij); -} diff --git a/src/ML-POD/mlpod.h b/src/ML-POD/mlpod.h deleted file mode 100644 index 54e75988be..0000000000 --- a/src/ML-POD/mlpod.h +++ /dev/null @@ -1,308 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifndef LMP_MLPOD_H -#define LMP_MLPOD_H - -#include "pointers.h" - -#define DDOT ddot_ -#define DGEMV dgemv_ -#define DGEMM dgemm_ -#define DGETRF dgetrf_ -#define DGETRI dgetri_ -#define DSYEV dsyev_ -#define DPOSV dposv_ - -extern "C" { -double DDOT(int *, double *, int *, double *, int *); -void DGEMV(char *, int *, int *, double *, double *, int *, double *, int *, double *, double *, - int *); -void DGEMM(char *, char *, int *, int *, int *, double *, double *, int *, double *, int *, - double *, double *, int *); -void DGETRF(int *, int *, double *, int *, int *, int *); -void DGETRI(int *, double *, int *, int *, double *, int *, int *); -void DSYEV(char *, char *, int *, double *, int *, double *, double *, int *, int *); -void DPOSV(char *, int *, int *, double *, int *, double *, int *, int *); -} - -namespace LAMMPS_NS { - -class MLPOD : protected Pointers { - - private: - // functions for reading input files - - void read_pod(const std::string &pod_file); - void read_coeff_file(const std::string &coeff_file); - - // functions for calculating/collating POD descriptors/coefficients for energies - - void podradialbasis(double *rbf, double *drbf, double *xij, double *besselparams, double rin, - double rmax, int besseldegree, int inversedegree, int nbesselpars, int N); - void pod1body(double *eatom, double *fatom, int *atomtype, int nelements, int natom); - void podtally2b(double *eatom, double *fatom, double *eij, double *fij, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int natom, int N); - void pod3body(double *eatom, double *fatom, double *rij, double *e2ij, double *f2ij, - double *tmpmem, int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, int *tj, - int nrbf, int nabf, int nelements, int natom, int Nij); - void poddesc(double *eatom1, double *fatom1, double *eatom2, double *fatom2, double *eatom3, - double *fatom3, double *rij, double *Phi, double *besselparams, double *tmpmem, - double rin, double rcut, int *pairnumsum, int *atomtype, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int *pdegree, int nbesselpars, int nrbf2, int nrbf3, - int nabf, int nelements, int Nij, int natom); - double quadratic_coefficients(double *c2, double *c3, double *d2, double *d3, double *coeff23, - int *quadratic, int nc2, int nc3); - double quadratic_coefficients(double *c3, double *d3, double *coeff33, int *quadratic, int nc3); - double cubic_coefficients(double *c2, double *c3, double *c4, double *d2, double *d3, double *d4, - double *coeff234, int *cubic, int nc2, int nc3, int nc4); - double cubic_coefficients(double *c3, double *d3, double *coeff333, int *cubic, int nc3); - double quadratic_coefficients(double *ce2, double *ce3, double *c2, double *c3, double *d2, - double *d3, double *coeff23, int *quadratic, int nc2, int nc3); - double quadratic_coefficients(double *ce3, double *c3, double *d3, double *coeff33, - int *quadratic, int nc3); - double cubic_coefficients(double *ce2, double *ce3, double *ce4, double *c2, double *c3, - double *c4, double *d2, double *d3, double *d4, double *coeff234, - int *cubic, int nc2, int nc3, int nc4); - double cubic_coefficients(double *ce3, double *c3, double *d3, double *coeff333, int *cubic, - int nc3); - - // functions for calculating/collating SNAP descriptors/coefficients for energies - - void snapSetup(int twojmax, int ntypes); - void InitSnap(); - void snapComputeUlist(double *Sr, double *Si, double *dSr, double *dSi, double *rootpqarray, - double *rij, double *wjelem, double *radelem, double rmin0, double rfac0, - double rcutfac, int *idxu_block, int *ti, int *tj, int twojmax, - int idxu_max, int ijnum, int switch_flag); - void snapZeroUarraytot2(double *Stotr, double *Stoti, double wself, int *idxu_block, int *type, - int *map, int *ai, int wselfall_flag, int chemflag, int idxu_max, - int nelements, int twojmax, int inum); - void snapAddUarraytot(double *Stotr, double *Stoti, double *Sr, double *Si, int *map, int *ai, - int *tj, int idxu_max, int inum, int ijnum, int chemflag); - void snapComputeZi2(double *zlist_r, double *zlist_i, double *Stotr, double *Stoti, - double *cglist, int *idxz, int *idxu_block, int *idxcg_block, int twojmax, - int idxu_max, int idxz_max, int nelements, int bnorm_flag, int inum); - void snapComputeBi1(double *blist, double *zlist_r, double *zlist_i, double *Stotr, double *Stoti, - int *idxb, int *idxu_block, int *idxz_block, int twojmax, int idxb_max, - int idxu_max, int idxz_max, int nelements, int inum); - void snapComputeDbidrj(double *dblist, double *zlist_r, double *zlist_i, double *dulist_r, - double *dulist_i, int *idxb, int *idxu_block, int *idxz_block, int *map, - int *ai, int *tj, int twojmax, int idxb_max, int idxu_max, int idxz_max, - int nelements, int bnorm_flag, int chemflag, int inum, int ijnum); - void snapdesc(double *blist, double *bd, double *rij, double *tmpmem, int *atomtype, int *ai, - int *aj, int *ti, int *tj, int natom, int Nij); - - // functions for calculating/collating POD descriptors/coefficients for forces - - void podradialbasis(double *rbf, double *xij, double *besselparams, double rin, double rmax, - int besseldegree, int inversedegree, int nbesselpars, int N); - void pod1body(double *eatom, int *atomtype, int nelements, int natom); - void podtally2b(double *eatom, double *eij, int *ai, int *ti, int *tj, int *elemindex, - int nelements, int nbf, int natom, int N); - void pod3body(double *eatom, double *yij, double *e2ij, double *tmpmem, int *elemindex, - int *pairnumsum, int *ai, int *ti, int *tj, int nrbf, int nabf, int nelements, - int natom, int Nij); - void poddesc_ij(double *eatom1, double *eatom2, double *eatom3, double *rij, double *Phi, - double *besselparams, double *tmpmem, double rin, double rcut, int *pairnumsum, - int *atomtype, int *ai, int *ti, int *tj, int *elemindex, int *pdegree, - int nbesselpars, int nrbf2, int nrbf3, int nabf, int nelements, int Nij, - int natom); - void snapComputeUij(double *Sr, double *Si, double *rootpqarray, double *rij, double *wjelem, - double *radelem, double rmin0, double rfac0, double rcutfac, int *idxu_block, - int *ti, int *tj, int twojmax, int idxu_max, int ijnum, int switch_flag); - void snapdesc_ij(double *blist, double *rij, double *tmpmem, int *atomtype, int *ai, int *ti, - int *tj, int natom, int Nij); - void pod2body_force(double *force, double *fij, double *coeff2, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int natom, int Nij); - void pod3body_force(double *force, double *yij, double *e2ij, double *f2ij, double *coeff3, - double *tmpmem, int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, - int *tj, int nrbf, int nabf, int nelements, int natom, int Nij); - void snapTallyForce(double *force, double *dbdr, double *coeff4, int *ai, int *aj, int *ti, - int ijnum, int ncoeff, int ntype); - void pod4body_force(double *force, double *rij, double *coeff4, double *tmpmem, int *atomtype, - int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij); - void pod2body_force(double **force, double *fij, double *coeff2, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int natom, int Nij); - void pod3body_force(double **force, double *yij, double *e2ij, double *f2ij, double *coeff3, - double *tmpmem, int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, - int *tj, int nrbf, int nabf, int nelements, int natom, int Nij); - void snapTallyForce(double **force, double *dbdr, double *coeff4, int *ai, int *aj, int *ti, - int ijnum, int ncoeff, int ntype); - void pod4body_force(double **force, double *rij, double *coeff4, double *tmpmem, int *atomtype, - int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij); - - // eigenproblem functions - - void podeigenvaluedecomposition(double *Phi, double *Lambda, double *besselparams, double rin, - double rcut, int besseldegree, int inversedegree, int nbesselpars, - int N); - - public: - MLPOD(LAMMPS *, const std::string &pod_file, const std::string &coeff_file); - - MLPOD(LAMMPS *lmp) : Pointers(lmp){}; - ~MLPOD() override; - - struct podstruct { - podstruct(); - virtual ~podstruct(); - - std::vector species; - int twobody[3]; - int threebody[4]; - int fourbody[4]; - int *pbc; - int *elemindex; - - int quadratic22[2]; - int quadratic23[2]; - int quadratic24[2]; - int quadratic33[2]; - int quadratic34[2]; - int quadratic44[2]; - int cubic234[3]; - int cubic333[3]; - int cubic444[3]; - int nelements; - int onebody; - int besseldegree; - int inversedegree; - - int quadraticpod; - - double rin; - double rcut; - double *besselparams; - double *coeff; - double *Phi2, *Phi3, *Phi4, *Lambda2, *Lambda3, *Lambda4; - - // variables declaring number of snapshots, descriptors, and combinations - - int nbesselpars = 3; - int ns2, ns3, - ns4; // number of snapshots for radial basis functions for linear POD potentials - int nc2, nc3, nc4; // number of chemical combinations for linear POD potentials - int nbf1, nbf2, nbf3, nbf4; // number of basis functions for linear POD potentials - int nd1, nd2, nd3, nd4; // number of descriptors for linear POD potentials - int nd22, nd23, nd24, nd33, nd34, nd44; // number of descriptors for quadratic POD potentials - int nd234, nd333, nd444; // number of descriptors for cubic POD potentials - int nrbf3, nabf3, nrbf4, nabf4; - int nd, nd1234; - - int snaptwojmax; // also used to tell if SNAP is used when allocating/deallocating - int snapchemflag; - double snaprfac0; - double snapelementradius[10]; - double snapelementweight[10]; - }; - - struct snastruct { - int twojmax; - int ncoeff; - int idxb_max; - int idxu_max; - int idxz_max; - int idxcg_max; - int ntypes; - int nelements; - int ndoubles; // number of multi-element pairs - int ntriples; // number of multi-element triplets - int bnormflag; - int chemflag; - int switchflag; - int bzeroflag; - int wselfallflag; - - double wself; - double rmin0; - double rfac0; - double rcutfac; - double rcutmax; - - int *map; // map types to [0,nelements) - int *idx_max; - int *idxz; - int *idxz_block; - int *idxb; - int *idxb_block; - int *idxu_block; - int *idxcg_block; - - double *rcutsq; - double *radelem; - double *wjelem; - double *bzero; - double *fac; - double *rootpqarray; - double *cglist; - }; - - podstruct pod; - snastruct sna; - - // functions for collecting/collating arrays - - void podMatMul(double *c, double *a, double *b, int r1, int c1, int c2); - void podArraySetValue(double *y, double a, int n); - void podArrayCopy(double *y, double *x, int n); - void podArrayFill(int *output, int start, int length); - - // functions for calculating energy and force descriptors - - void podNeighPairs(double *xij, double *x, int *ai, int *aj, int *ti, int *tj, int *pairlist, - int *pairnumsum, int *atomtype, int *alist, int inum, int dim); - void linear_descriptors(double *gd, double *efatom, double *y, double *tmpmem, int *atomtype, - int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, - int natom, int Nij); - void quadratic_descriptors(double *d23, double *dd23, double *d2, double *d3, double *dd2, - double *dd3, int M2, int M3, int N); - void quadratic_descriptors(double *d33, double *dd33, double *d3, double *dd3, int M3, int N); - void cubic_descriptors(double *d234, double *dd234, double *d2, double *d3, double *d4, - double *dd2, double *dd3, double *dd4, int M2, int M3, int M4, int N); - void cubic_descriptors(double *d333, double *Dd333, double *d3, double *Dd3, int M3, int N); - double calculate_energyforce(double *force, double *gd, double *gdd, double *coeff, double *tmp, - int natom); - double energyforce_calculation(double *f, double *gd, double *gdd, double *coeff, double *y, - int *atomtype, int *alist, int *pairlist, int *pairnum, - int *pairnumsum, int *tmpint, int natom, int Nij); - - // functions for calculating energies and forces - - void podNeighPairs(double *rij, double *x, int *idxi, int *ai, int *aj, int *ti, int *tj, - int *pairnumsum, int *atomtype, int *jlist, int *alist, int inum); - int lammpsNeighPairs(double *rij, double **x, double rcutsq, int *idxi, int *ai, int *aj, int *ti, - int *tj, int *pairnumsum, int *atomtype, int *numneigh, int *ilist, - int **jlist, int inum); - void linear_descriptors_ij(double *gd, double *eatom, double *rij, double *tmpmem, - int *pairnumsum, int *atomtype, int *ai, int *ti, int *tj, int natom, - int Nij); - double calculate_energy(double *effectivecoeff, double *gd, double *coeff); - double calculate_energy(double *energycoeff, double *forcecoeff, double *gd, double *gdall, - double *coeff); - void calculate_force(double *force, double *effectivecoeff, double *rij, double *tmpmem, - int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti, - int *tj, int natom, int Nij); - void calculate_force(double **force, double *effectivecoeff, double *rij, double *tmpmem, - int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti, - int *tj, int natom, int Nij); - double energyforce_calculation(double *force, double *podcoeff, double *effectivecoeff, - double *gd, double *rij, double *tmpmem, int *pairnumsum, - int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, - int natom, int Nij); - -}; - -} // namespace LAMMPS_NS - -#endif diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index d106b11a18..ee70d39df4 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -17,53 +17,137 @@ #include "pair_pod.h" -#include "mlpod.h" - #include "atom.h" #include "comm.h" #include "error.h" #include "force.h" +#include "math_const.h" +#include "math_special.h" #include "memory.h" #include "neigh_list.h" #include "neighbor.h" +#include "tokenizer.h" + +#include +#include +#include + +#include "eapod.h" using namespace LAMMPS_NS; +using MathConst::MY_PI; +using MathSpecial::powint; + +#define MAXLINE 1024 /* ---------------------------------------------------------------------- */ -PairPOD::PairPOD(LAMMPS *lmp) : - Pair(lmp), gd(nullptr), gdall(nullptr), podcoeff(nullptr), newpodcoeff(nullptr), - energycoeff(nullptr), forcecoeff(nullptr), podptr(nullptr), tmpmem(nullptr), typeai(nullptr), - numneighsum(nullptr), rij(nullptr), idxi(nullptr), ai(nullptr), aj(nullptr), ti(nullptr), - tj(nullptr) +PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) { single_enable = 0; restartinfo = 0; one_coeff = 1; manybody_flag = 1; centroidstressflag = CENTROID_NOTAVAIL; - peratom_warn = true; + peratom_warn = false; - dim = 3; - nablockmax = 0; + ni = 0; + nimax = 0; nij = 0; nijmax = 0; - szd = 0; + atomBlockSize = 10; + nAtomBlocks = 0; + + rij = nullptr; + fij = nullptr; + ei = nullptr; + typeai = nullptr; + numij = nullptr; + idxi = nullptr; + ai = nullptr; + aj = nullptr; + ti = nullptr; + tj = nullptr; + Phi = nullptr; + rbf = nullptr; + rbfx = nullptr; + rbfy = nullptr; + rbfz = nullptr; + abf = nullptr; + abfx = nullptr; + abfy = nullptr; + abfz = nullptr; + sumU = nullptr; + forcecoeff = nullptr; + Centroids = nullptr; + Proj = nullptr; + bd = nullptr; + cb = nullptr; + bdd = nullptr; + pd = nullptr; + pdd = nullptr; + coefficients = nullptr; + pn3 = nullptr; + pc3 = nullptr; + pa4 = nullptr; + pb4 = nullptr; + pc4 = nullptr; + ind33l = nullptr; + ind33r = nullptr; + ind34l = nullptr; + ind34r = nullptr; + ind44l = nullptr; + ind44r = nullptr; + elemindex = nullptr; } /* ---------------------------------------------------------------------- */ PairPOD::~PairPOD() { - free_tempmemory(); - memory->destroy(podcoeff); - memory->destroy(newpodcoeff); - memory->destroy(gd); - memory->destroy(gdall); - memory->destroy(energycoeff); + memory->destroy(rij); + memory->destroy(fij); + memory->destroy(ei); + memory->destroy(typeai); + memory->destroy(numij); + memory->destroy(idxi); + memory->destroy(ai); + memory->destroy(aj); + memory->destroy(ti); + memory->destroy(tj); + memory->destroy(Phi); + memory->destroy(rbf); + memory->destroy(rbfx); + memory->destroy(rbfy); + memory->destroy(rbfz); + memory->destroy(abf); + memory->destroy(abfx); + memory->destroy(abfy); + memory->destroy(abfz); + memory->destroy(sumU); memory->destroy(forcecoeff); + memory->destroy(Centroids); + memory->destroy(Proj); + memory->destroy(bd); + memory->destroy(cb); + memory->destroy(bdd); + memory->destroy(pd); + memory->destroy(pdd); + memory->destroy(coefficients); + memory->destroy(pn3); + memory->destroy(pc3); + memory->destroy(pa4); + memory->destroy(pb4); + memory->destroy(pc4); + memory->destroy(ind33l); + memory->destroy(ind33r); + memory->destroy(ind34l); + memory->destroy(ind34r); + memory->destroy(ind44l); + memory->destroy(ind44r); + memory->destroy(elemindex); - delete podptr; + delete fastpodptr; if (allocated) { memory->destroy(setflag); @@ -75,14 +159,14 @@ void PairPOD::compute(int eflag, int vflag) { ev_init(eflag, vflag); - // we must enforce using F dot r, since we have no energy or stress tally calls. - vflag_fdotr = 1; - - if (peratom_warn && (vflag_atom || eflag_atom)) { - peratom_warn = false; - if (comm->me == 0) - error->warning(FLERR, "Pair style pod does not support per-atom energies or stresses"); - } +// // we must enforce using F dot r, since we have no energy or stress tally calls. +// vflag_fdotr = 1; +// +// if (peratom_warn && (vflag_atom || eflag_atom)) { +// peratom_warn = false; +// if (comm->me == 0) +// error->warning(FLERR, "Pair style pod does not support per-atom energies or stresses"); +// } double **x = atom->x; double **f = atom->f; @@ -91,65 +175,92 @@ void PairPOD::compute(int eflag, int vflag) int *type = atom->type; int *ilist = list->ilist; int inum = list->inum; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; - // initialize global descriptors to zero - - int nd1234 = podptr->pod.nd1234; - podptr->podArraySetValue(gd, 0.0, nd1234); + double rcutsq = rcut*rcut; + double evdwl = 0.0; + int blockMode = 0; + if (blockMode==0) { for (int ii = 0; ii < inum; ii++) { int i = ilist[ii]; int jnum = numneigh[i]; // allocate temporary memory - if (nijmax < jnum) { nijmax = MAX(nijmax, jnum); - nablockmax = 1; - free_tempmemory(); - estimate_tempmemory(); - allocate_tempmemory(); + fastpodptr->free_temp_memory(); + fastpodptr->allocate_temp_memory(nijmax); } - // get neighbor pairs for atom i + double *rij1 = &fastpodptr->tmpmem[0]; + double *fij1 = &fastpodptr->tmpmem[3*nijmax]; + double *tmp = &fastpodptr->tmpmem[6*nijmax]; + int *ai1 = &fastpodptr->tmpint[0]; + int *aj1 = &fastpodptr->tmpint[nijmax]; + int *ti1 = &fastpodptr->tmpint[2*nijmax]; + int *tj1 = &fastpodptr->tmpint[3*nijmax]; + lammpsNeighborList(rij1, ai1, aj1, ti1, tj1, x, firstneigh, type, map, numneigh, rcutsq, i); - lammpsNeighPairs(x, firstneigh, type, map, numneigh, i); + evdwl = fastpodptr->peratomenergyforce2(fij1, rij1, tmp, ti1, tj1, nij); - // compute global POD descriptors for atom i + // tally atomic energy to global energy + ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0); - podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nd1234], numneighsum, typeai, idxi, ti, - tj, 1, nij); + // tally atomic force to global force + tallyforce(f, fij1, ai1, aj1, nij); + + // tally atomic stress + if (vflag) { + for (int jj = 0; jj < nij; jj++) { + int j = aj1[jj]; + ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0, + fij1[0 + 3*jj],fij1[1 + 3*jj],fij1[2 + 3*jj], + -rij1[0 + 3*jj], -rij1[1 + 3*jj], -rij1[2 + 3*jj]); + } + } } + } + else if (blockMode == 1) { + // determine the number of atom blocks and divide atoms into blocks + nAtomBlocks = calculateNumberOfIntervals(inum, atomBlockSize); + if (nAtomBlocks > 100) nAtomBlocks = 100; + divideInterval(atomBlocks, inum, nAtomBlocks); - int nd22 = podptr->pod.nd22; - int nd23 = podptr->pod.nd23; - int nd24 = podptr->pod.nd24; - int nd33 = podptr->pod.nd33; - int nd34 = podptr->pod.nd34; - int nd44 = podptr->pod.nd44; - int nd = podptr->pod.nd; - bigint natom = atom->natoms; + int nmax = 0; + for (int block =0; blockcalculate_energy(energycoeff, forcecoeff, gd, gdall, newpodcoeff); + // get neighbor list for atoms i in the current atom block + NeighborList(x, firstneigh, type, map, ilist, numneigh, rcutsq, gi1); - for (int ii = 0; ii < inum; ii++) { - int i = ilist[ii]; + // compute atomic energy and force for the current atom block + blockatomenergyforce(ei, fij, ni, nij); - // get neighbor pairs for atom i + // tally atomic energy to global energy + tallyenergy(ei, gi1, ni); - lammpsNeighPairs(x, firstneigh, type, map, numneigh, i); + // tally atomic force to global force + tallyforce(f, fij, ai, aj, nij); - // compute atomic force for atom i + // tally atomic stress + if (vflag) tallystress(fij, rij, ai, aj, nlocal, nij); - podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum, typeai, idxi, ai, aj, ti, tj, - 1, nij); + //savedatafordebugging(); + } } if (vflag_fdotr) virial_fdotr_compute(); @@ -179,34 +290,23 @@ void PairPOD::coeff(int narg, char **arg) map = new int[np1]; allocated = 1; - if (narg < 4) utils::missing_cmd_args(FLERR, "pair_coeff", error); - map_element2type(narg - 4, arg + 4); + if (narg < 5) utils::missing_cmd_args(FLERR, "pair_coeff", error); std::string pod_file = std::string(arg[2]); // pod input file std::string coeff_file = std::string(arg[3]); // coefficient input file + map_element2type(narg - 4, arg + 4); - delete podptr; - podptr = new MLPOD(lmp, pod_file, coeff_file); + delete fastpodptr; + fastpodptr = new EAPOD(lmp, pod_file, coeff_file); - if (coeff_file != "") { - memory->destroy(podcoeff); - memory->destroy(newpodcoeff); - memory->destroy(energycoeff); - memory->destroy(forcecoeff); - memory->destroy(gd); - memory->destroy(gdall); - memory->create(podcoeff, podptr->pod.nd, "pair:podcoeff"); - memory->create(newpodcoeff, podptr->pod.nd, "pair:newpodcoeff"); - memory->create(energycoeff, podptr->pod.nd1234, "pair:energycoeff"); - memory->create(forcecoeff, podptr->pod.nd1234, "pair:forcecoeff"); - memory->create(gd, podptr->pod.nd1234, "pair:gd"); - memory->create(gdall, podptr->pod.nd1234, "pair:gdall"); - podptr->podArrayCopy(podcoeff, podptr->pod.coeff, podptr->pod.nd); - podptr->podArrayCopy(newpodcoeff, podptr->pod.coeff, podptr->pod.nd); - } + copy_data_from_pod_class(); + rcut = fastpodptr->rcut; + + memory->destroy(fastpodptr->tmpmem); + memory->destroy(fastpodptr->tmpint); for (int ii = 0; ii < np1; ii++) - for (int jj = 0; jj < np1; jj++) cutsq[ii][jj] = podptr->pod.rcut * podptr->pod.rcut; + for (int jj = 0; jj < np1; jj++) cutsq[ii][jj] = fastpodptr->rcut * fastpodptr->rcut; } /* ---------------------------------------------------------------------- @@ -222,7 +322,7 @@ void PairPOD::init_style() neighbor->add_request(this, NeighConst::REQ_FULL); // reset flag to print warning about per-atom energies or stresses - peratom_warn = true; + peratom_warn = false; } /* ---------------------------------------------------------------------- @@ -232,7 +332,16 @@ void PairPOD::init_style() double PairPOD::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); - return podptr->pod.rcut; + + double rcut = 0.0; + rcut = fastpodptr->rcut; + + return rcut; +} + +void PairPOD::allocate() +{ + allocated = 1; } /* ---------------------------------------------------------------------- @@ -245,67 +354,14 @@ double PairPOD::memory_usage() return bytes; } -void PairPOD::free_tempmemory() +void PairPOD::lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, + double **x, int **firstneigh, int *atomtypes, int *map, + int *numneigh, double rcutsq, int gi) { - memory->destroy(rij); - memory->destroy(idxi); - memory->destroy(ai); - memory->destroy(aj); - memory->destroy(ti); - memory->destroy(tj); - memory->destroy(numneighsum); - memory->destroy(typeai); - memory->destroy(tmpmem); -} - -void PairPOD::allocate_tempmemory() -{ - memory->create(rij, dim * nijmax, "pair:rij"); - memory->create(idxi, nijmax, "pair:idxi"); - memory->create(ai, nijmax, "pair:ai"); - memory->create(aj, nijmax, "pair:aj"); - memory->create(ti, nijmax, "pair:ti"); - memory->create(tj, nijmax, "pair:tj"); - memory->create(numneighsum, nablockmax + 1, "pair:numneighsum"); - memory->create(typeai, nablockmax, "pair:typeai"); - memory->create(tmpmem, szd, "pair:tmpmem"); -} - -void PairPOD::estimate_tempmemory() -{ - int nrbf2 = podptr->pod.nbf2; - int nabf3 = podptr->pod.nabf3; - int nrbf3 = podptr->pod.nrbf3; - int ns2 = podptr->pod.ns2; - int ns3 = podptr->pod.ns3; - - szd = dim * nijmax + (1 + dim) * nijmax * MAX(nrbf2 + ns2, nrbf3 + ns3) + (nabf3 + 1) * 7; - int szsnap = 0; - if (podptr->sna.twojmax > 0) { - szsnap += nijmax * dim; - szsnap += MAX(2 * podptr->sna.idxu_max * nijmax, - 2 * podptr->sna.idxz_max * podptr->sna.ndoubles * - nablockmax); // (Ur, Ui) and (Zr, Zi) - szsnap += 2 * podptr->sna.idxu_max * dim * nijmax; // dUr, dUi - szsnap += MAX(podptr->sna.idxb_max * podptr->sna.ntriples * dim * nijmax, - 2 * podptr->sna.idxu_max * podptr->sna.nelements * - nablockmax); // dblist and (Utotr, Utoti) - } - - szd = MAX(szsnap, szd); - szd = nablockmax * (podptr->pod.nd1234) + szd; -} - -void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *map, - int *numneigh, int gi) -{ - - double rcutsq = podptr->pod.rcut * podptr->pod.rcut; - nij = 0; int itype = map[atomtypes[gi]] + 1; + ti1[nij] = itype; int m = numneigh[gi]; - typeai[0] = itype; for (int l = 0; l < m; l++) { // loop over each atom around atom i int gj = firstneigh[gi][l]; // atom j double delx = x[gj][0] - x[gi][0]; // xj - xi @@ -313,18 +369,1778 @@ void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int double delz = x[gj][2] - x[gi][2]; // xj - xi double rsq = delx * delx + dely * dely + delz * delz; if (rsq < rcutsq && rsq > 1e-20) { - rij[nij * 3 + 0] = delx; - rij[nij * 3 + 1] = dely; - rij[nij * 3 + 2] = delz; - idxi[nij] = 0; - ai[nij] = gi; - aj[nij] = gj; - ti[nij] = itype; - tj[nij] = map[atomtypes[gj]] + 1; + rij1[nij * 3 + 0] = delx; + rij1[nij * 3 + 1] = dely; + rij1[nij * 3 + 2] = delz; + ai1[nij] = gi; + aj1[nij] = gj; + ti1[nij] = itype; + tj1[nij] = map[atomtypes[gj]] + 1; nij++; } } - - numneighsum[0] = 0; - numneighsum[1] = nij; +} + +void PairPOD::NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int gi1) +{ + for (int i=0; i 1e-20) n++; + } + numij[1+i] = n; + } +} + +int PairPOD::numberOfNeighbors() +{ + int n = 0; + for (int i=1; i<=ni; i++) { + n += numij[i]; + numij[i] += numij[i-1]; + } + return n; +} + +void PairPOD::NeighborList(double **x, int **firstneigh, int *atomtypes, int *map, + int *ilist, int *numneigh, double rcutsq, int gi1) +{ + for (int i=0; i 1e-20) { + int nij1 = nij0 + k; + rij[nij1 * 3 + 0] = delx; + rij[nij1 * 3 + 1] = dely; + rij[nij1 * 3 + 2] = delz; + idxi[nij1] = i; + ai[nij1] = gi; + aj[nij1] = gj; + ti[nij1] = itype; + tj[nij1] = map[atomtypes[gj]] + 1; + k++; + } + } + } +} + +void PairPOD::tallyforce(double **force, double *fij, int *ai, int *aj, int N) +{ + for (int n=0; nnelements; // number of elements + onebody = fastpodptr->onebody; // one-body descriptors + besseldegree = fastpodptr->besseldegree; // degree of Bessel functions + inversedegree = fastpodptr->inversedegree; // degree of inverse functions + nbesselpars = fastpodptr->nbesselpars; // number of Bessel parameters + nCoeffPerElement = fastpodptr->nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + ns = fastpodptr->ns; // number of snapshots for radial basis functions + nl1 = fastpodptr->nl1; // number of one-body descriptors + nl2 = fastpodptr->nl2; // number of two-body descriptors + nl3 = fastpodptr->nl3; // number of three-body descriptors + nl4 = fastpodptr->nl4; // number of four-body descriptors + nl23 = fastpodptr->nl23; // number of two-body x three-body descriptors + nl33 = fastpodptr->nl33; // number of three-body x three-body descriptors + nl34 = fastpodptr->nl34; // number of three-body x four-body descriptors + nl44 = fastpodptr->nl44; // number of four-body x four-body descriptors + nl = fastpodptr->nl; // number of local descriptors + nrbf2 = fastpodptr->nrbf2; + nrbf3 = fastpodptr->nrbf3; + nrbf4 = fastpodptr->nrbf4; + nrbfmax = fastpodptr->nrbfmax; // number of radial basis functions + nabf3 = fastpodptr->nabf3; // number of three-body angular basis functions + nabf4 = fastpodptr->nabf4; // number of four-body angular basis functions + K3 = fastpodptr->K3; // number of three-body monomials + K4 = fastpodptr->K4; // number of four-body monomials + Q4 = fastpodptr->Q4; // number of four-body monomial coefficients + nClusters = fastpodptr->nClusters; // number of environment clusters + nComponents = fastpodptr->nComponents; // number of principal components + Mdesc = fastpodptr->Mdesc; // number of base descriptors + + rin = fastpodptr->rin; + rcut = fastpodptr->rcut; + rmax = rcut - rin; + besselparams[0] = fastpodptr->besselparams[0]; + besselparams[1] = fastpodptr->besselparams[1]; + besselparams[2] = fastpodptr->besselparams[2]; + + memory->create(abftm, 4*K3, "abftm"); + memory->create(elemindex, nelements*nelements, "elemindex"); + for (int i=0; ielemindex[i]; + + memory->create(Phi, ns * ns, "pair_pod:Phi"); + for (int i=0; iPhi[i]; + + memory->create(coefficients, nCoeffPerElement * nelements, "pair_pod:coefficients"); + for (int i=0; icoeff[i]; + + if (nClusters > 1) { + memory->create(Proj, Mdesc * nComponents * nelements, "pair_pod:Proj"); + for (int i=0; iProj[i]; + + memory->create(Centroids, nClusters * nComponents * nelements, "pair_pod:Centroids"); + for (int i=0; iCentroids[i]; + } + + memory->create(pn3, nabf3+1, "pn3"); // array stores the number of monomials for each degree + memory->create(pq3, K3*2, "pq3"); // array needed for the recursive computation of the angular basis functions + memory->create(pc3, K3, "pc3"); // array needed for the computation of the three-body descriptors + memory->create(pa4, nabf4+1, "pa4"); // this array is a subset of the array {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345} + memory->create(pb4, Q4*3, "pb4"); // array stores the indices of the monomials needed for the computation of the angular basis functions + memory->create(pc4, Q4, "pc4"); // array of monomial coefficients needed for the computation of the four-body descriptors + for (int i=0; ipn3[i]; + for (int i=0; ipc3[i]; + for (int i=0; ipq3[i]; + for (int i=0; ipa4[i]; + for (int i=0; ipb4[i]; + for (int i=0; ipc4[i]; + + memory->create(ind33l, nl33, "pair_pod:ind33l"); + memory->create(ind33r, nl33, "pair_pod:ind33r"); + memory->create(ind34l, nl34, "pair_pod:ind34l"); + memory->create(ind34r, nl34, "pair_pod:ind34r"); + memory->create(ind44l, nl44, "pair_pod:ind44l"); + memory->create(ind44r, nl44, "pair_pod:ind44r"); + for (int i=0; iind33l[i]; + for (int i=0; iind33r[i]; + for (int i=0; iind34l[i]; + for (int i=0; iind34r[i]; + for (int i=0; iind44l[i]; + for (int i=0; iind44r[i]; +} + +void PairPOD::grow_atoms(int Ni) +{ + if (Ni > nimax) { + memory->destroy(ei); + memory->destroy(typeai); + memory->destroy(numij); + memory->destroy(sumU); + memory->destroy(forcecoeff); + memory->destroy(bd); + memory->destroy(cb); + memory->destroy(pd); + nimax = Ni; + memory->create(ei, nimax, "pair_pod:ei"); + memory->create(typeai, nimax, "pair_pod:typeai"); + memory->create(numij, nimax+1, "pair_pod:typeai"); + int n = nimax * nelements * K3 * nrbfmax; + memory->create(sumU, n , "pair_pod:sumU"); + memory->create(forcecoeff, n , "pair_pod:forcecoeff"); + memory->create(bd, nimax * Mdesc, "pair_pod:bd"); + memory->create(cb, nimax * Mdesc, "pair_pod:bd"); + if (nClusters > 1) memory->create(pd, nimax * (1 + nComponents + 3*nClusters), "pair_pod:pd"); + + for (int i=0; i<=nimax; i++) numij[i] = 0; + } +} + +void PairPOD::grow_pairs(int Nij) +{ + if (Nij > nijmax) { + memory->destroy(rij); + memory->destroy(fij); + memory->destroy(idxi); + memory->destroy(ai); + memory->destroy(aj); + memory->destroy(ti); + memory->destroy(tj); + memory->destroy(rbf); + memory->destroy(rbfx); + memory->destroy(rbfy); + memory->destroy(rbfz); + memory->destroy(abf); + memory->destroy(abfx); + memory->destroy(abfy); + memory->destroy(abfz); + nijmax = Nij; + memory->create(rij, 3 * nijmax, "pair_pod:r_ij"); + memory->create(fij, 3 * nijmax, "pair_pod:f_ij"); + memory->create(idxi, nijmax, "pair_pod:idxi"); + memory->create(ai, nijmax, "pair_pod:ai"); + memory->create(aj, nijmax, "pair_pod:aj"); + memory->create(ti, nijmax, "pair_pod:ti"); + memory->create(tj, nijmax, "pair_pod:tj"); + memory->create(rbf, nijmax * nrbfmax, "pair_pod:rbf"); + memory->create(rbfx, nijmax * nrbfmax, "pair_pod:rbfx"); + memory->create(rbfy, nijmax * nrbfmax, "pair_pod:rbfy"); + memory->create(rbfz, nijmax * nrbfmax, "pair_pod:rbfz"); + int kmax = (K3 > ns) ? K3 : ns; + memory->create(abf, nijmax * kmax, "pair_pod:abf"); + memory->create(abfx, nijmax * kmax, "pair_pod:abfx"); + memory->create(abfy, nijmax * kmax, "pair_pod:abfy"); + memory->create(abfz, nijmax * kmax, "pair_pod:abfz"); + } +} + +void PairPOD::divideInterval(int *intervals, int N, int M) +{ + int intervalSize = N / M; // Basic size of each interval + int remainder = N % M; // Remainder to distribute + intervals[0] = 1; // Start of the first interval + for (int i = 1; i <= M; i++) { + intervals[i] = intervals[i - 1] + intervalSize + (remainder > 0 ? 1 : 0); + if (remainder > 0) { + remainder--; + } + } +} + +int PairPOD::calculateNumberOfIntervals(int N, int intervalSize) +{ + int M = N / intervalSize; + if (N % intervalSize != 0) { + M++; // Add an additional interval to cover the remainder + } + + return M; +} + +void PairPOD::radialbasis(double *rbft, double *rbftx, double *rbfty, double *rbftz, double *rij, int Nij) +{ + // Loop over all neighboring atoms + for (int n=0; n0) && (Nij>0)) { + twobodydesc(d2, Ni, Nij); + } + + if ((nl3 > 0) && (Nij>1)) { + angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij); + radialangularsum2(Ni); + threebodydesc(d3, Ni); + + if ((nl33>0) && (Nij>3)) { + crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); + } + + if ((nl4 > 0) && (Nij>2)) { + if (K4 < K3) { + fourbodydesc(d4, Ni); + } + + if ((nl34>0) && (Nij>4)) { + crossdesc(d34, d3, d4, ind34l, ind34r, nl34, Ni); + } + + if ((nl44>0) && (Nij>5)) { + crossdesc(d44, d4, d4, ind44l, ind44r, nl44, Ni); + } + } + } +} + +void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int Nij) +{ + for (int i=0; i0) && (Nij>0)) { + twobodydescderiv(d2, dd2, Ni, Nij); + } + + if ((nl3 > 0) && (Nij>1)) { + angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij); + radialangularsum2(Ni); + + threebodydesc(d3, Ni); + threebodydescderiv(dd3, Nij); + + if ((nl33>0) && (Nij>3)) { + crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); + crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, idxi, nl33, Ni, Nij); + } + + if ((nl4 > 0) && (Nij>2)) { + if (K4 < K3) { + fourbodydesc(d4, Ni); + fourbodydescderiv(dd4, Nij); + } + + if ((nl34>0) && (Nij>4)) { + crossdesc(d34, d3, d4, ind34l, ind34r, nl34, Ni); + crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, idxi, nl34, Ni, Nij); + } + + if ((nl44>0) && (Nij>5)) { + crossdesc(d44, d4, d4, ind44l, ind44r, nl44, Ni); + crossdescderiv(dd44, d4, d4, dd4, dd4, ind44l, ind44r, idxi, nl44, Ni, Nij); + } + } + } +} + +void PairPOD::blockatom_base_coefficients(double *ei, double *cb, double *B, int Ni) +{ + double *cefs = &coefficients[0]; + int *tyai = &typeai[0]; + + int nDes = Mdesc; + int nCoeff = nCoeffPerElement; + + for (int n=0; n 1) { + blockatom_environment_descriptors(ei, cb, bd, Ni); + } + else { + blockatom_base_coefficients(ei, cb, bd, Ni); + } +} + +void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) +{ + + int nld = nl2 + nl3 + nl4; + for (int i=0; i<3*Nij*nld; i++) bdd[i] = 0.0; + + double *dd2 = &bdd[0]; // 3*Nj*nl2 + double *dd3 = &bdd[3*Nij*nl2]; // 3*Nj*nl3 + double *dd4 = &bdd[3*Nij*(nl2+nl3)]; // 3*Nj*nl4 + + if ((nl2 > 0) && (Nij>0)) twobodydescderiv(dd2, Nij); + if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Nij); + if ((nl4 > 0) && (Nij>2)) fourbodydescderiv(dd4, Nij); + + double *d3 = &bd[Ni*nl2]; // nl3 + double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + //double *cb2 = &cb[0]; // nl2 + double *cb3 = &cb[Ni*nl2]; // nl3 + double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 + double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 + double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 + double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 + + if (nl33>0) crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + + if (nl34>0) crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + + if (nl44>0) crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + + int N3 = 3*Nij; + for (int n=0; n 1) { + blockatom_environment_descriptors(ei, cb, bd, Ni); + } + else { + blockatom_base_coefficients(ei, cb, bd, Ni); + } + + double *d3 = &bd[Ni*nl2]; // nl3 + double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *cb2 = &cb[0]; // nl3 + double *cb3 = &cb[Ni*nl2]; // nl3 + double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 + double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 + double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 + double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 + + if ((nl33>0) && (Nij>3)) { + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + } + if ((nl34>0) && (Nij>4)) { + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + } + if ((nl44>0) && (Nij>5)) { + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + } + + for (int n=0; n<3*Nij; n++) fij[n] = 0; + if ((nl2 > 0) && (Nij>0)) twobody_forces(fij, cb2, Ni, Nij); + + // Initialize forcecoeff to zero + std::fill(forcecoeff, forcecoeff + Ni * nelements * K3 * nrbf3, 0.0); + if ((nl3 > 0) && (Nij>1)) threebody_forcecoeff(forcecoeff, cb3, Ni); + if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, Ni); + if ((nl3 > 0) && (Nij>1)) allbody_forces(fij, forcecoeff, Nij); +} + +void PairPOD::blockatomenergyforce(double *ei, double *fij, int Ni, int Nij) +{ + blockatom_energyforce(ei, fij, Ni, Nij); +} + +void PairPOD::savematrix2binfile(std::string filename, double *A, int nrows, int ncols) +{ + FILE *fp = fopen(filename.c_str(), "wb"); + double sz[2]; + sz[0] = (double) nrows; + sz[1] = (double) ncols; + fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp); + fwrite( reinterpret_cast( A ), sizeof(double) * (nrows*ncols), 1, fp); + fclose(fp); +} + +void PairPOD::saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols) +{ + FILE *fp = fopen(filename.c_str(), "wb"); + int sz[2]; + sz[0] = nrows; + sz[1] = ncols; + fwrite( reinterpret_cast( sz ), sizeof(int) * (2), 1, fp); + fwrite( reinterpret_cast( A ), sizeof(int) * (nrows*ncols), 1, fp); + fclose(fp); +} + +void PairPOD::savedatafordebugging() +{ + saveintmatrix2binfile("podtypeai.bin", typeai, ni, 1); + saveintmatrix2binfile("podnumij.bin", numij, ni+1, 1); + saveintmatrix2binfile("podai.bin", ai, nij, 1); + saveintmatrix2binfile("podaj.bin", aj, nij, 1); + saveintmatrix2binfile("podti.bin", ti, nij, 1); + saveintmatrix2binfile("podtj.bin", tj, nij, 1); + saveintmatrix2binfile("podidxi.bin", idxi, nij, 1); + savematrix2binfile("podrbf.bin", rbf, nrbfmax, nij); + savematrix2binfile("podrbfx.bin", rbfx, nrbfmax, nij); + savematrix2binfile("podrbfy.bin", rbfy, nrbfmax, nij); + savematrix2binfile("podrbfz.bin", rbfz, nrbfmax, nij); + int kmax = (K3 > ns) ? K3 : ns; + savematrix2binfile("podabf.bin", abf, kmax, nij); + savematrix2binfile("podabfx.bin", abfx, kmax, nij); + savematrix2binfile("podabfy.bin", abfy, kmax, nij); + savematrix2binfile("podabfz.bin", abfz, kmax, nij); + savematrix2binfile("podbdd.bin", bdd, 3*nij, Mdesc); + savematrix2binfile("podbd.bin", bd, ni, Mdesc); + savematrix2binfile("podsumU.bin", sumU, nelements * K3 * nrbfmax, ni); + savematrix2binfile("podrij.bin", rij, 3, nij); + savematrix2binfile("podfij.bin", fij, 3, nij); + savematrix2binfile("podei.bin", ei, ni, 1); + error->all(FLERR, "Save data and stop the run for debugging"); } diff --git a/src/ML-POD/pair_pod.h b/src/ML-POD/pair_pod.h index 62b6e99f3b..fe1b9ab024 100644 --- a/src/ML-POD/pair_pod.h +++ b/src/ML-POD/pair_pod.h @@ -36,41 +36,135 @@ class PairPOD : public Pair { double init_one(int, int) override; double memory_usage() override; - int dim; // typically 3 + void lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, double **x, + int **firstneigh, int *atomtype, int *map, int *numneigh, double rcutsq, + int i); + void NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, + int i1); + void NeighborList(double **x, int **firstneigh, int *atomtype, int *map, int *ilist, + int *numneigh, double rcutsq, int i1); + void tallyenergy(double *ei, int istart, int Ni); + void tallystress(double *fij, double *rij, int *ai, int *aj, int nlocal, int N); + void tallyforce(double **force, double *fij, int *ai, int *aj, int N); + void divideInterval(int *intervals, int N, int M); + int calculateNumberOfIntervals(int N, int intervalSize); + int numberOfNeighbors(); - double *gd; // global linear descriptors - double *gdall; // global linear descriptors summed over all MPI ranks - double *podcoeff; // POD coefficients - double *newpodcoeff; // normalized POD coefficients - double *energycoeff; // energy coefficients - double *forcecoeff; // force coefficients + void copy_data_from_pod_class(); + void radialbasis(double *rbft, double *rbftx, double *rbfty, double *rbftz, double *rij, int Nij); + void orthogonalradialbasis(int Nij); + void angularbasis(double *tm, double *tmu, double *tmv, double *tmw, int N); + void radialangularsum(int Ni, int Nij); + void radialangularsum2(int Ni); + void twobodydesc(double *d2, int Ni, int Nij); + void twobodydescderiv(double *dd2, int Nij); + void twobodydescderiv(double *d2, double *dd2, int Ni, int Nij); + void threebodydesc(double *d3, int Ni); + void threebodydescderiv(double *dd3, int Nij); + void extractsumU(int Ni); + void fourbodydesc(double *d4, int Ni); + void fourbodydescderiv(double *dd4, int Nij); + void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12, int Ni); + void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, int *ind1, + int *ind2, int *idxi, int n12, int Ni, int Nij); + void blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int Nij); + void blockatomenergyforce(double *ei, double *fij, int Ni, int Nij); - void estimate_tempmemory(); - void free_tempmemory(); - void allocate_tempmemory(); + void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, double *d2, int *ind1, + int *ind2, int n12, int Ni); + void blockatom_base_descriptors(double *bd1, int Ni, int Nij); + void blockatom_base_coefficients(double *ei, double *cb, double *B, int Ni); + void blockatom_environment_descriptors(double *ei, double *cb, double *B, int Ni); + void blockatom_energyforce(double *ei, double *fij, int Ni, int Nij); + void blockatom_energies(double *ei, int Ni, int Nij); + void blockatom_forces(double *fij, int Ni, int Nij); - void lammpsNeighPairs(double **x, int **firstneigh, int *atomtype, int *map, int *numneigh, - int i); + void twobody_forces(double *fij, double *cb2, int Ni, int Nij); + void threebody_forces(double *fij, double *cb3, int Ni, int Nij); + void fourbody_forces(double *fij, double *cb4, int Ni, int Nij); + + void threebody_forcecoeff(double *fb3, double *cb3, int Ni); + void fourbody_forcecoeff(double *fb4, double *cb4, int Ni); + void allbody_forces(double *fij, double *forcecoeff, int Nij); + + void savematrix2binfile(std::string filename, double *A, int nrows, int ncols); + void saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols); + void savedatafordebugging(); protected: - int nablockmax; // maximum number of atoms per computation block - int nij; // number of atom pairs - int nijmax; // maximum number of atom pairs - int szd; // size of tmpmem + class EAPOD *fastpodptr; + virtual void allocate(); + void grow_atoms(int Ni); + void grow_pairs(int Nij); - class MLPOD *podptr; + int atomBlockSize; // size of each atom block + int nAtomBlocks; // number of atoms blocks + int atomBlocks[101]; // atom blocks - // temporary arrays for computation blocks + int ni; // total number of atoms i + int nij; // total number of pairs (i,j) + int nimax; // maximum number of atoms i + int nijmax; // maximum number of pairs (i,j) - double *tmpmem; // temporary memory - int *typeai; // types of atoms I only - int *numneighsum; // cumulative sum for an array of numbers of neighbors - double *rij; // (xj - xi) for all pairs (I, J) - int *idxi; // storing linear indices for all pairs (I, J) - int *ai; // IDs of atoms I for all pairs (I, J) - int *aj; // IDs of atoms J for all pairs (I, J) - int *ti; // types of atoms I for all pairs (I, J) - int *tj; // types of atoms J for all pairs (I, J) + int nelements; // number of elements + int onebody; // one-body descriptors + int besseldegree; // degree of Bessel functions + int inversedegree; // degree of inverse functions + int nbesselpars; // number of Bessel parameters + int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + int ns; // number of snapshots for radial basis functions + int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, nl; // number of local descriptors + int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions + int nabf3, nabf4; // number of angular basis functions + int K3, K4, Q4; // number of monomials + + // environmental variables + int nClusters; // number of environment clusters + int nComponents; // number of principal components + int Mdesc; // number of base descriptors + + double rin; // inner cut-off radius + double rcut; // outer cut-off radius + double rmax; // rcut - rin + + double *rij; // (xj - xi) for all pairs (I, J) + double *fij; // force for all pairs (I, J) + double *ei; // energy for each atom I + int *typeai; // types of atoms I only + int *numij; // number of pairs (I, J) for each atom I + int *idxi; // storing linear indices of atom I for all pairs (I, J) + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) + + double besselparams[3]; + double *Phi; // eigenvectors matrix ns x ns + double *rbf; // radial basis functions nij x nrbfmax + double *rbfx; // x-derivatives of radial basis functions nij x nrbfmax + double *rbfy; // y-derivatives of radial basis functions nij x nrbfmax + double *rbfz; // z-derivatives of radial basis functions nij x nrbfmax + double *abf; // angular basis functions nij x K3 + double *abfx; // x-derivatives of angular basis functions nij x K3 + double *abfy; // y-derivatives of angular basis functions nij x K3 + double *abfz; // z-derivatives of angular basis functions nij x K3 + double *abftm; // angular basis functions 4 x K3 + double *sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements + double *forcecoeff; // force coefficients ni x K3 x nrbfmax x nelements + double *Proj; // PCA Projection matrix + double *Centroids; // centroids of the clusters + double *bd; // base descriptors ni x Mdesc + double *cb; // force coefficients for base descriptors ni x Mdesc + double *pd; // environment probability descriptors ni x nClusters + double *bdd; // base descriptors derivatives 3 x nij x Mdesc + double *pdd; // environment probability descriptors derivatives 3 x nij x nClusters + double *coefficients; // coefficients nCoeffPerElement x nelements + int *pq3, *pn3, *pc3; // arrays to compute 3-body angular basis functions + int *pa4, *pb4, *pc4; // arrays to compute 4-body angular basis functions + int *ind33l, *ind33r; // nl33 + int *ind34l, *ind34r; // nl34 + int *ind44l, *ind44r; // nl44 + int *elemindex; bool peratom_warn; // print warning about missing per-atom energies or stresses }; diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp new file mode 100644 index 0000000000..a952403287 --- /dev/null +++ b/src/ML-UF3/pair_uf3.cpp @@ -0,0 +1,1957 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Ajinkya Hire (Univ. of Florida), + Hendrik Kraß (Univ. of Constance), + Matthias Rupp (Luxembourg Institute of Science and Technology), + Richard Hennig (Univ of Florida) +---------------------------------------------------------------------- */ + +#include "pair_uf3.h" + +#include "uf3_bspline_basis2.h" +#include "uf3_bspline_basis3.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "text_file_reader.h" + +#include +#include + +using namespace LAMMPS_NS; +using MathConst::THIRD; + +/* ---------------------------------------------------------------------- */ + +PairUF3::PairUF3(LAMMPS *lmp) : + Pair(lmp), setflag_3b(nullptr), knot_spacing_type_2b(nullptr), knot_spacing_type_3b(nullptr), + cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr), + knot_spacing_2b(nullptr), knot_spacing_3b(nullptr), n2b_knots_array(nullptr), + n2b_coeff_array(nullptr), n2b_knots_array_size(nullptr), n2b_coeff_array_size(nullptr), + cached_constants_2b(nullptr), cached_constants_2b_deri(nullptr), map_3b(nullptr), + n3b_knots_array(nullptr), n3b_coeff_array(nullptr), n3b_knots_array_size(nullptr), + n3b_coeff_array_size(nullptr), coeff_for_der_jk(nullptr), coeff_for_der_ik(nullptr), + coeff_for_der_ij(nullptr), cached_constants_3b(nullptr), cached_constants_3b_deri(nullptr), + neighshort(nullptr), get_starting_index_2b(nullptr), get_starting_index_3b(nullptr) +{ + single_enable = 1; // 1 if single() routine exists + one_coeff = 1; // 1 if allows only one coeff * * call + restartinfo = 0; // 1 if pair style writes restart info + maxshort = 20; + centroidstressflag = CENTROID_AVAIL; + manybody_flag = 1; + bsplines_created = 0; + pot_3b = false; + nbody_flag = 3; + max_num_knots_2b = 0; + max_num_coeff_2b = 0; + max_num_knots_3b = 0; + max_num_coeff_3b = 0; + tot_interaction_count_3b = 0; +} + +/* ---------------------------------------------------------------------- */ + +PairUF3::~PairUF3() +{ + if (copymode) return; + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut); + memory->destroy(knot_spacing_type_2b); + memory->destroy(knot_spacing_2b); + memory->destroy(n2b_knots_array_size); + memory->destroy(n2b_coeff_array_size); + memory->destroy(n2b_knots_array); + memory->destroy(n2b_coeff_array); + memory->destroy(cached_constants_2b); + memory->destroy(cached_constants_2b_deri); + + if (pot_3b) { + memory->destroy(setflag_3b); + memory->destroy(cut_3b); + memory->destroy(cut_3b_list); + memory->destroy(min_cut_3b); + memory->destroy(neighshort); + memory->destroy(knot_spacing_type_3b); + memory->destroy(knot_spacing_3b); + memory->destroy(map_3b); + memory->destroy(n3b_knots_array_size); + memory->destroy(n3b_coeff_array_size); + memory->destroy(n3b_knots_array); + memory->destroy(n3b_coeff_array); + memory->destroy(coeff_for_der_jk); + memory->destroy(coeff_for_der_ik); + memory->destroy(coeff_for_der_ij); + memory->destroy(cached_constants_3b); + memory->destroy(cached_constants_3b_deri); + } + } +} + +/* ---------------------------------------------------------------------- + * global settings + * ---------------------------------------------------------------------- */ + +void PairUF3::settings(int narg, char **arg) +{ + + if (narg != 1) + error->all(FLERR, + "Invalid number of arguments for pair_style uf3" + " Are you using a 2-body or 2 & 3-body UF potential?"); + nbody_flag = utils::numeric(FLERR, arg[0], true, lmp); + const int num_of_elements = atom->ntypes; + if (nbody_flag == 2) { + pot_3b = false; + manybody_flag = 0; + } else if (nbody_flag == 3) { + pot_3b = true; + single_enable = 0; + } else + error->all(FLERR, "Pair style uf3 not (yet) implemented for {}-body terms", nbody_flag); +} + +/* ---------------------------------------------------------------------- + * set coeffs for one or more type pairs + * ---------------------------------------------------------------------- */ +void PairUF3::coeff(int narg, char **arg) +{ + if (narg != 3 + atom->ntypes) + error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); + + if (!allocated) allocate(); + + map_element2type(narg - 3, arg + 3, false); + + if (comm->me == 0) uf3_read_unified_pot_file(arg[2]); + communicate(); +} + +void PairUF3::allocate() +{ + allocated = 1; + const int num_of_elements = atom->ntypes; + + map = new int[num_of_elements + 1]; //No need to delete map as ~Pair deletes map + + // Contains info about wether UF potential were found for type i and j + memory->create(setflag, num_of_elements + 1, num_of_elements + 1, "pair:setflag"); + + // Contains info about 2-body cutoff distance for type i and j + // cutsq is the global variable + // Even though we are making cutsq don't manually change the default values + // Lammps take care of setting the value + memory->create(cutsq, num_of_elements + 1, num_of_elements + 1, "pair:cutsq"); + // cut is specific to this pair style. We will set the values in cut + memory->create(cut, num_of_elements + 1, num_of_elements + 1, "pair:cut"); + //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) + //1 = non-uniform knot spacing + memory->create(knot_spacing_type_2b, num_of_elements + 1, num_of_elements + 1, + "pair:knot_spacing_type_2b"); + memory->create(knot_spacing_2b, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_2b"); + + //Contains size of 2b knots vectors and 2b coeff matrices + memory->create(n2b_knots_array_size, num_of_elements + 1, num_of_elements + 1, + "pair:n2b_knots_array_size"); + memory->create(n2b_coeff_array_size, num_of_elements + 1, num_of_elements + 1, + "pair:n2b_coeff_array_size"); + + if (pot_3b) { + // Contains info about wether UF potential were found for type i, j and k + memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + "pair:setflag_3b"); + // Contains info about 3-body cutoff distance for type i, j and k + memory->create(cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + "pair:cut_3b"); + // Contains info about 3-body cutoff distance for type i, j and k + // for constructing 3-body list + memory->create(cut_3b_list, num_of_elements + 1, num_of_elements + 1, "pair:cut_3b_list"); + // Contains info about minimum 3-body cutoff distance for type i, j and k + memory->create(min_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, 3, + "pair:min_cut_3b"); + //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) + //1 = non-uniform knot spacing + memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, "pair:knot_spacing_type_3b"); + memory->create(knot_spacing_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + 3, "pair:knot_spacing_3b"); + + tot_interaction_count_3b = 0; + //conatins map of I-J-K interaction + memory->create(map_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + "pair:map_3b"); + + // setting cut_3b, setflag = 0 and map_3b + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + cut_3b_list[i][j] = 0; + setflag[i][j] = 0; + n2b_coeff_array_size[i][j] = 0; + n2b_knots_array_size[i][j] = 0; + + for (int k = 1; k < num_of_elements + 1; k++) { + cut_3b[i][j][k] = 0; + min_cut_3b[i][j][k][0] = 0; + min_cut_3b[i][j][k][1] = 0; + min_cut_3b[i][j][k][2] = 0; + + setflag_3b[i][j][k] = 0; + + map_3b[i][j][k] = tot_interaction_count_3b; + tot_interaction_count_3b++; + } + } + } + + //contains sizes of 3b knots vectors and 3b coeff matrices + memory->create(n3b_knots_array_size, tot_interaction_count_3b, 3, "pair:n3b_knots_array_size"); + memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3, "pair:n3b_coeff_array_size"); + for (int i = 0; i < tot_interaction_count_3b; i++) { + n3b_coeff_array_size[i][0] = 0; + n3b_coeff_array_size[i][1] = 0; + n3b_coeff_array_size[i][2] = 0; + + n3b_knots_array_size[i][0] = 0; + n3b_knots_array_size[i][1] = 0; + n3b_knots_array_size[i][2] = 0; + } + + memory->create(neighshort, maxshort, "pair:neighshort"); + } +} + +void PairUF3::uf3_read_unified_pot_file(char *potf_name) +{ + //Go through the entire file and get the sizes of knot vectors and + //coeff vectors/matrices + // + //Create arrays + // + //Go through the file again and read the knots and coefficients + // + + const int num_of_elements = atom->ntypes; + + //if (true) { + FILE *fp = utils::open_potential(potf_name, lmp, nullptr); + if (!fp) + error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); + + TextFileReader txtfilereader(fp, "UF3:POTFP"); + txtfilereader.ignore_comments = false; + + //while loop over the entire file, find blocks starting with #UF3 POT + //if block found read the very next line to determine 2B or 3B block + //if 2B read the knot vector and coeff vector size + //if 3B read the knot vectors and coeff matrix size + int line_counter = 1; + char *line; + while ((line = txtfilereader.next_line(1))) { + Tokenizer line_token(line); + + //Detect start of a block + if (line_token.contains("#UF3 POT")) { + //Block start detected + if (line_token.contains("UNITS:") == 0) + error->all(FLERR, + "UF3: {} file does not contain the 'UNITS:' metadata in " + "the header", + potf_name); + + //Read the 2nd line of the block + std::string temp_line = txtfilereader.next_line(1); + line_counter++; + ValueTokenizer fp2nd_line(temp_line); + + std::string nbody_on_file = fp2nd_line.next_string(); + if (nbody_on_file == "2B") { + //2B block + if (fp2nd_line.count() != 6) + error->all(FLERR, + "UF3: Expected 6 words on line {} of {} file but found {} word/s", + line_counter, potf_name, fp2nd_line.count()); + + //get the elements + std::string element1 = fp2nd_line.next_string(); + std::string element2 = fp2nd_line.next_string(); + int itype = 0; + int jtype = 0; + for (int i = 1; i < num_of_elements + 1; i++) { + if (std::string(elements[map[i]]) == element1) { + itype = i; + break; + } + } + for (int i = 1; i < num_of_elements + 1; i++) { + if (std::string(elements[map[i]]) == element2) { + jtype = i; + break; + } + } + + if ((itype != 0) && (jtype != 0)) { + //Trailing and leading trim check + int leading_trim = fp2nd_line.next_int(); + int trailing_trim = fp2nd_line.next_int(); + if (leading_trim != 0) + error->all(FLERR, + "UF3: Current implementation is throughly tested only " + "for leading_trim=0"); + if (trailing_trim != 3) + error->all(FLERR, + "UF3: Current implementation is throughly tested only " + "for trailing_trim=3"); + + //read next line, should contain cutoff and size of knot vector + temp_line = txtfilereader.next_line(1); + line_counter++; + ValueTokenizer fp3rd_line(temp_line); + if (fp3rd_line.count() != 2) + error->all(FLERR, + "UF3: Expected only 2 words on 3rd line => " + "Rij_CUTOFF NUM_OF_KNOTS. Found {} word/s", + fp3rd_line.count()); + + //cut is used in init_one which is called by pair.cpp at line 267 + //where the return of init_one is squared + cut[itype][jtype] = fp3rd_line.next_double(); + cut[jtype][itype] = cut[itype][jtype]; + + int num_knots_2b = fp3rd_line.next_int(); + n2b_knots_array_size[itype][jtype] = num_knots_2b; + n2b_knots_array_size[jtype][itype] = num_knots_2b; + max_num_knots_2b = std::max(max_num_knots_2b, num_knots_2b); + + //skip next line + txtfilereader.skip_line(); + line_counter++; + + //read number of coeff + temp_line = txtfilereader.next_line(1); + line_counter++; + ValueTokenizer fp5th_line(temp_line); + + int num_coeff_2b = fp5th_line.next_int(); + if (num_coeff_2b <= 0) + error->all(FLERR, + "UF3: 0 or negative number found for num_coeff_2b" + " on line {} of the potential file", + line_counter); + n2b_coeff_array_size[itype][jtype] = num_coeff_2b; + n2b_coeff_array_size[jtype][itype] = num_coeff_2b; + max_num_coeff_2b = std::max(max_num_coeff_2b, num_coeff_2b); + } + } else if ((nbody_on_file == "3B") && (pot_3b)) { + //3B block + if (fp2nd_line.count() != 7) + error->all(FLERR, + "UF3: Expected 7 words on line {} of {} file" + "but found {} word/s", + line_counter, potf_name, fp2nd_line.count()); + + if (nbody_on_file == "3B") { + //get the elements + std::string element1 = fp2nd_line.next_string(); + std::string element2 = fp2nd_line.next_string(); + std::string element3 = fp2nd_line.next_string(); + int itype = 0; + int jtype = 0; + int ktype = 0; + for (int i = 1; i < num_of_elements + 1; i++) { + if (std::string(elements[map[i]]) == element1) { + itype = i; + break; + } + } + for (int i = 1; i < num_of_elements + 1; i++) { + if (std::string(elements[map[i]]) == element2) { + jtype = i; + break; + } + } + for (int i = 1; i < num_of_elements + 1; i++) { + if (std::string(elements[map[i]]) == element3) { + ktype = i; + break; + } + } + + if ((itype != 0) && (jtype != 0) && (ktype != 0)) { + //Trailing and leading trim check + int leading_trim = fp2nd_line.next_int(); + int trailing_trim = fp2nd_line.next_int(); + if (leading_trim != 0) + error->all(FLERR, + "UF3: Current implementation is throughly tested " + "only for leading_trim=0"); + if (trailing_trim != 3) + error->all(FLERR, + "UF3: Current implementation is throughly tested " + "only for trailing_trim=3"); + + //read next line, should contain cutoffs and size of knot vectors + temp_line = txtfilereader.next_line(6); + line_counter++; + ValueTokenizer fp3rd_line(temp_line); + + if (fp3rd_line.count() != 6) + error->all(FLERR, + "UF3: Expected only 6 numbers on 3rd line => " + "Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK " + "NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ Found {} number/s", + fp3rd_line.count()); + + double cut3b_rjk = fp3rd_line.next_double(); + double cut3b_rij = fp3rd_line.next_double(); + double cut3b_rik = fp3rd_line.next_double(); + + if (cut3b_rij != cut3b_rik) + error->all(FLERR, + "UF3: rij!=rik for {}-{}-{}. " + "Current implementation only works for rij=rik", + element1, element2, element3); + + if (2 * cut3b_rik != cut3b_rjk) + error->all(FLERR, + "UF3: 2rij=2rik!=rik for {}-{}-{}. " + "Current implementation only works for 2rij=2rik!=rik", + element1, element2, element3); + + cut_3b_list[itype][jtype] = std::max(cut3b_rij, cut_3b_list[itype][jtype]); + cut_3b_list[itype][ktype] = std::max(cut_3b_list[itype][ktype], cut3b_rik); + + cut_3b[itype][jtype][ktype] = cut3b_rij; + cut_3b[itype][ktype][jtype] = cut3b_rik; + + int num_knots_3b_jk = fp3rd_line.next_int(); + int num_knots_3b_ik = fp3rd_line.next_int(); + int num_knots_3b_ij = fp3rd_line.next_int(); + + n3b_knots_array_size[map_3b[itype][jtype][ktype]][0] = num_knots_3b_jk; + n3b_knots_array_size[map_3b[itype][jtype][ktype]][1] = num_knots_3b_ik; + n3b_knots_array_size[map_3b[itype][jtype][ktype]][2] = num_knots_3b_ij; + + n3b_knots_array_size[map_3b[itype][ktype][jtype]][0] = num_knots_3b_jk; + n3b_knots_array_size[map_3b[itype][ktype][jtype]][1] = num_knots_3b_ij; + n3b_knots_array_size[map_3b[itype][ktype][jtype]][2] = num_knots_3b_ik; + + max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_jk); + max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ik); + max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ij); + + //skip next 3 line + txtfilereader.skip_line(); + line_counter++; + txtfilereader.skip_line(); + line_counter++; + txtfilereader.skip_line(); + line_counter++; + + //read number of coeff + temp_line = txtfilereader.next_line(3); + line_counter++; + ValueTokenizer fp7th_line(temp_line); + + if (fp7th_line.count() != 3) + error->all(FLERR, + "UF3: Expected 3 numbers on 7th line => " + "SHAPE_OF_COEFF_MATRIX[I][J][K] found {} numbers", + fp7th_line.count()); + + int coeff_matrix_dim1 = fp7th_line.next_int(); + int coeff_matrix_dim2 = fp7th_line.next_int(); + int coeff_matrix_dim3 = fp7th_line.next_int(); + + n3b_coeff_array_size[map_3b[itype][jtype][ktype]][0] = coeff_matrix_dim1; + n3b_coeff_array_size[map_3b[itype][jtype][ktype]][1] = coeff_matrix_dim2; + n3b_coeff_array_size[map_3b[itype][jtype][ktype]][2] = coeff_matrix_dim3; + + n3b_coeff_array_size[map_3b[itype][ktype][jtype]][0] = coeff_matrix_dim2; + n3b_coeff_array_size[map_3b[itype][ktype][jtype]][1] = coeff_matrix_dim1; + n3b_coeff_array_size[map_3b[itype][ktype][jtype]][2] = coeff_matrix_dim3; + + max_num_coeff_3b = std::max(max_num_coeff_3b, coeff_matrix_dim1); + max_num_coeff_3b = std::max(max_num_coeff_3b, coeff_matrix_dim2); + max_num_coeff_3b = std::max(max_num_coeff_3b, coeff_matrix_dim3); + } + } + } else { + if (!((nbody_on_file == "3B") && (!pot_3b))) + error->all(FLERR, "UF3: Expected either '2B' or '3B' word on line {} of {} file", + line_counter, potf_name); + } + } //if of #UF3 POT + line_counter++; + } // while + + //Create knot and coeff arrays + if (max_num_knots_2b <= 0) + error->all(FLERR, + "UF3: Error reading the size of 2B knot vector\n" + "Possibly no 2B UF3 potential block detected in {} file", + potf_name); + memory->destroy(n2b_knots_array); + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, max_num_knots_2b, + "pair:n2b_knots_array"); + + if (max_num_coeff_2b <= 0) + error->all(FLERR, + "UF3: Error reading the size of 2B coeff vector\n" + "Possibly no 2B UF3 potential block detected in {} file", + potf_name); + + memory->destroy(n2b_coeff_array); + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, max_num_coeff_2b, + "pair:n2b_coeff_array"); + + if (pot_3b) { + if (max_num_knots_3b <= 0) + error->all(FLERR, + "UF3: Error reading the size of 3B knot vector\n" + "Possibly no 3B UF3 potential block detected in {} file", + potf_name); + memory->destroy(n3b_knots_array); + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, max_num_knots_3b, + "pair:n3b_knots_array"); + + if (max_num_coeff_3b <= 0) + error->all(FLERR, + "UF3: Error reading the size of 3B coeff matrices\n" + "Possibly no 3B UF3 potential block detected in {} file", + potf_name); + memory->destroy(n3b_coeff_array); + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:n3b_coeff_array"); + } + + //Go back to the begning of the file + txtfilereader.rewind(); + + //Go through the file again and fill knot and coeff arrays + //while loop to read the data + while ((line = txtfilereader.next_line(1))) { + Tokenizer line_token(line); + + //Detect start of a block + if (line_token.contains("#UF3 POT")) { + //Block start detected + //Read the 2nd line of the block + std::string temp_line = txtfilereader.next_line(1); + ValueTokenizer fp2nd_line(temp_line); + std::string nbody_on_file = fp2nd_line.next_string(); + + if (nbody_on_file == "2B") { + //get the elements + std::string element1 = fp2nd_line.next_string(); + std::string element2 = fp2nd_line.next_string(); + int itype = 0; + int jtype = 0; + for (int i = 1; i < num_of_elements + 1; i++) { + if (std::string(elements[map[i]]) == element1) { + itype = i; + break; + } + } + for (int i = 1; i < num_of_elements + 1; i++) { + if (std::string(elements[map[i]]) == element2) { + jtype = i; + break; + } + } + + //skip the next two tokens + fp2nd_line.skip(2); + + //uk or nk? + std::string knot_type = fp2nd_line.next_string(); + if (knot_type == "uk") { + knot_spacing_type_2b[itype][jtype] = 0; + knot_spacing_type_2b[jtype][itype] = 0; + } else if (knot_type == "nk") { + knot_spacing_type_2b[itype][jtype] = 1; + knot_spacing_type_2b[jtype][itype] = 1; + } else + error->all(FLERR, + "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots). " + "Found {} on the 2nd line of {}-{} interaction block", + knot_type, element1, element2); + + if ((itype != 0) && (jtype != 0)) { + //skip line containing info of cutoff and knot vect size + txtfilereader.skip_line(); + + int num_knots_2b = n2b_knots_array_size[itype][jtype]; + + temp_line = txtfilereader.next_line(num_knots_2b); + ValueTokenizer fp4th_line(temp_line); + + if (fp4th_line.count() != num_knots_2b) + error->all(FLERR, + "UF3: Error reading the 2B potential block for {}-{}\n" + "Expected {} numbers on 4th line of the block but found {} numbers", + element1, element2, num_knots_2b, fp4th_line.count()); + + for (int k = 0; k < num_knots_2b; k++) { + n2b_knots_array[itype][jtype][k] = fp4th_line.next_double(); + n2b_knots_array[jtype][itype][k] = n2b_knots_array[itype][jtype][k]; + } + + knot_spacing_2b[itype][jtype] = + n2b_knots_array[itype][jtype][4] - n2b_knots_array[itype][jtype][3]; + knot_spacing_2b[jtype][itype] = knot_spacing_2b[itype][jtype]; + + //skip next line + txtfilereader.skip_line(); + + int num_of_coeff_2b = n2b_coeff_array_size[itype][jtype]; + + temp_line = txtfilereader.next_line(num_of_coeff_2b); + ValueTokenizer fp6th_line(temp_line); + + if (fp6th_line.count() != num_of_coeff_2b) + error->all(FLERR, + "UF3: Error reading the 2B potential block for {}-{}\n" + "Expected {} numbers on 6th line of the block but found {} numbers", + element1, element2, num_of_coeff_2b, fp6th_line.count()); + + for (int k = 0; k < num_of_coeff_2b; k++) { + n2b_coeff_array[itype][jtype][k] = fp6th_line.next_double(); + n2b_coeff_array[jtype][itype][k] = n2b_coeff_array[itype][jtype][k]; + } + + if (num_knots_2b != num_of_coeff_2b + 4) + error->all(FLERR, + "UF3: {}-{} interaction block has incorrect knot and " + "coeff data nknots (={}) != ncoeffs (={}) + 3 + 1", + element1, element2, num_knots_2b, num_of_coeff_2b); + + setflag[itype][jtype] = 1; + setflag[jtype][itype] = 1; + } + } + + if ((nbody_on_file == "3B") && (pot_3b)) { + //get the elements + std::string element1 = fp2nd_line.next_string(); + std::string element2 = fp2nd_line.next_string(); + std::string element3 = fp2nd_line.next_string(); + int itype = 0; + int jtype = 0; + int ktype = 0; + for (int i = 1; i < num_of_elements + 1; i++) { + if (std::string(elements[map[i]]) == element1) { + itype = i; + break; + } + } + for (int i = 1; i < num_of_elements + 1; i++) { + if (std::string(elements[map[i]]) == element2) { + jtype = i; + break; + } + } + for (int i = 1; i < num_of_elements + 1; i++) { + if (std::string(elements[map[i]]) == element3) { + ktype = i; + break; + } + } + + //skip the next two tokens + fp2nd_line.skip(2); + + //uk or nk? + std::string knot_type = fp2nd_line.next_string(); + if (knot_type == "uk") { + knot_spacing_type_3b[itype][jtype][ktype] = 0; + knot_spacing_type_3b[itype][ktype][jtype] = 0; + } else if (knot_type == "nk") { + knot_spacing_type_3b[itype][jtype][ktype] = 1; + knot_spacing_type_3b[itype][ktype][jtype] = 1; + } else + error->all(FLERR, + "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " + "Found {} on the 2nd line of {}-{}-{} interaction block", + knot_type, element1, element2, element3); + + if ((itype != 0) && (jtype != 0) && (ktype != 0)) { + //skip line containing info of cutoffs and knot vector sizes + txtfilereader.skip_line(); + + int num_knots_3b_jk = n3b_knots_array_size[map_3b[itype][jtype][ktype]][0]; + int num_knots_3b_ik = n3b_knots_array_size[map_3b[itype][jtype][ktype]][1]; + int num_knots_3b_ij = n3b_knots_array_size[map_3b[itype][jtype][ktype]][2]; + + temp_line = txtfilereader.next_line(num_knots_3b_jk); + ValueTokenizer fp4th_line(temp_line); + if (fp4th_line.count() != num_knots_3b_jk) + error->all(FLERR, + "UF3: Error reading the 3B potential block for {}-{}-{}\n" + "Expected {} numbers on 4th line of the block but found {} " + "numbers", + element1, element2, element3, num_knots_3b_jk, fp4th_line.count()); + + for (int i = 0; i < num_knots_3b_jk; i++) { + n3b_knots_array[map_3b[itype][jtype][ktype]][0][i] = fp4th_line.next_double(); + n3b_knots_array[map_3b[itype][ktype][jtype]][0][i] = + n3b_knots_array[map_3b[itype][jtype][ktype]][0][i]; + } + + min_cut_3b[itype][jtype][ktype][0] = n3b_knots_array[map_3b[itype][jtype][ktype]][0][0]; + min_cut_3b[itype][ktype][jtype][0] = n3b_knots_array[map_3b[itype][ktype][jtype]][0][0]; + + knot_spacing_3b[itype][jtype][ktype][0] = + n3b_knots_array[map_3b[itype][jtype][ktype]][0][4] - + n3b_knots_array[map_3b[itype][jtype][ktype]][0][3]; + knot_spacing_3b[itype][ktype][jtype][0] = knot_spacing_3b[itype][jtype][ktype][0]; + + temp_line = txtfilereader.next_line(num_knots_3b_ik); + ValueTokenizer fp5th_line(temp_line); + if (fp5th_line.count() != num_knots_3b_ik) + error->all(FLERR, + "UF3: Error reading the 3B potential block for {}-{}-{}\n" + "Expected {} numbers on 5th line of the block but found {} " + "numbers", + element1, element2, element3, num_knots_3b_ik, fp5th_line.count()); + + for (int i = 0; i < num_knots_3b_ik; i++) { + n3b_knots_array[map_3b[itype][jtype][ktype]][1][i] = fp5th_line.next_double(); + n3b_knots_array[map_3b[itype][ktype][jtype]][2][i] = + n3b_knots_array[map_3b[itype][jtype][ktype]][1][i]; + } + + min_cut_3b[itype][jtype][ktype][1] = n3b_knots_array[map_3b[itype][jtype][ktype]][1][0]; + min_cut_3b[itype][ktype][jtype][2] = n3b_knots_array[map_3b[itype][ktype][jtype]][2][0]; + + knot_spacing_3b[itype][jtype][ktype][1] = + n3b_knots_array[map_3b[itype][jtype][ktype]][1][4] - + n3b_knots_array[map_3b[itype][jtype][ktype]][1][3]; + knot_spacing_3b[itype][ktype][jtype][2] = knot_spacing_3b[itype][jtype][ktype][1]; + + temp_line = txtfilereader.next_line(num_knots_3b_ij); + ValueTokenizer fp6th_line(temp_line); + if (fp6th_line.count() != num_knots_3b_ij) + error->all(FLERR, + "UF3: Error reading the 3B potential block for {}-{}-{}\n" + "Expected {} numbers on 6th line of the block but found {} " + "numbers", + element1, element2, element3, num_knots_3b_ij, fp6th_line.count()); + + for (int i = 0; i < num_knots_3b_ij; i++) { + n3b_knots_array[map_3b[itype][jtype][ktype]][2][i] = fp6th_line.next_double(); + n3b_knots_array[map_3b[itype][ktype][jtype]][1][i] = + n3b_knots_array[map_3b[itype][jtype][ktype]][2][i]; + } + + min_cut_3b[itype][jtype][ktype][2] = n3b_knots_array[map_3b[itype][jtype][ktype]][2][0]; + min_cut_3b[itype][ktype][jtype][1] = n3b_knots_array[map_3b[itype][ktype][jtype]][1][0]; + + knot_spacing_3b[itype][jtype][ktype][2] = + n3b_knots_array[map_3b[itype][jtype][ktype]][2][4] - + n3b_knots_array[map_3b[itype][jtype][ktype]][2][3]; + knot_spacing_3b[itype][ktype][jtype][1] = knot_spacing_3b[itype][jtype][ktype][2]; + + //skip next line + txtfilereader.skip_line(); + + int coeff_matrix_dim1 = n3b_coeff_array_size[map_3b[itype][jtype][ktype]][0]; + int coeff_matrix_dim2 = n3b_coeff_array_size[map_3b[itype][jtype][ktype]][1]; + int coeff_matrix_dim3 = n3b_coeff_array_size[map_3b[itype][jtype][ktype]][2]; + + if (num_knots_3b_jk != coeff_matrix_dim3 + 3 + 1) + error->all(FLERR, + "UF3: {}-{}-{} interaction block has incorrect knot " + "(NUM_OF_KNOTS_JK) and coeff (coeff_matrix_dim3) data " + "nknots!=ncoeffs + 3 + 1", + element1, element2, element3); + + if (num_knots_3b_ik != coeff_matrix_dim2 + 3 + 1) + error->all(FLERR, + "UF3: {}-{}-{} interaction block has incorrect knot " + "(NUM_OF_KNOTS_IK) and coeff (coeff_matrix_dim2) data " + "nknots!=ncoeffs + 3 + 1", + element1, element2, element3); + + if (num_knots_3b_ij != coeff_matrix_dim1 + 3 + 1) + error->all(FLERR, + "UF3: {}-{}-{} interaction block has incorrect knot " + "(NUM_OF_KNOTS_IJ) and coeff (coeff_matrix_dim1) data " + "nknots!=ncoeffs + 3 + 1", + element1, element2, element3); + + int coeff_matrix_elements_len = coeff_matrix_dim3; + int key1 = map_3b[itype][jtype][ktype]; + int key2 = map_3b[itype][ktype][jtype]; + + int line_count = 0; + for (int i = 0; i < coeff_matrix_dim1; i++) { + for (int j = 0; j < coeff_matrix_dim2; j++) { + temp_line = txtfilereader.next_line(coeff_matrix_elements_len); + ValueTokenizer coeff_line(temp_line); + if (coeff_line.count() != coeff_matrix_elements_len) + error->all(FLERR, + "UF3: Error reading 3B potential block for {}-{}-{}\n" + "Expected {} numbers on {}th line of the block but found {} " + "numbers", + element1, element2, element3, coeff_matrix_elements_len, line_count + 8, + coeff_line.count()); + + for (int k = 0; k < coeff_matrix_dim3; k++) { + n3b_coeff_array[key1][i][j][k] = coeff_line.next_double(); + } + line_count += 1; + } + } + + for (int i = 0; i < coeff_matrix_dim1; i++) { + for (int j = 0; j < coeff_matrix_dim2; j++) { + for (int k = 0; k < coeff_matrix_dim3; k++) { + n3b_coeff_array[key2][j][i][k] = n3b_coeff_array[key1][i][j][k]; + } + } + } + + setflag_3b[itype][jtype][ktype] = 1; + setflag_3b[itype][ktype][jtype] = 1; + } + } + } // if #UF3 POT + } //while + fclose(fp); + + //Set interaction of atom types of the same elements + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + if (setflag[i][j] != 1) { + //i-j interaction not set + + //maybe i-j is mapped to some other atom type interaction? + int i_mapped_to = map[i] + 1; //+1 as map starts from 0 + int j_mapped_to = map[j] + 1; //+1 as map starts from 0 + + if ((i_mapped_to == i) && (j_mapped_to == j)) + //i-j is not mapped to some other atom type ie interaction is missing on file + error->all(FLERR, + "UF3: Potential for interaction {}-{} ie {}-{} not found " + "in {} file", + i, j, elements[i_mapped_to - 1], elements[j_mapped_to - 1], potf_name); + + cut[i][j] = cut[i_mapped_to][j_mapped_to]; + + n2b_knots_array_size[i][j] = n2b_knots_array_size[i_mapped_to][j_mapped_to]; + n2b_coeff_array_size[i][j] = n2b_coeff_array_size[i_mapped_to][j_mapped_to]; + + knot_spacing_type_2b[i][j] = knot_spacing_type_2b[i_mapped_to][j_mapped_to]; + knot_spacing_2b[i][j] = knot_spacing_2b[i_mapped_to][j_mapped_to]; + + for (int knot_no = 0; knot_no < max_num_knots_2b; knot_no++) + n2b_knots_array[i][j][knot_no] = n2b_knots_array[i_mapped_to][j_mapped_to][knot_no]; + + for (int coeff_no = 0; coeff_no < max_num_coeff_2b; coeff_no++) + n2b_coeff_array[i][j][coeff_no] = n2b_coeff_array[i_mapped_to][j_mapped_to][coeff_no]; + + setflag[i][j] = 1; + } + } + } + + if (pot_3b) { + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + //for (int k = j; k < num_of_elements + 1; k++) { + for (int k = 1; k < num_of_elements + 1; k++) { + if (setflag_3b[i][j][k] != 1) { + //i-j-k interaction not set + + //maybe i-j-k is mapped to some other atom type interaction? + int i_mapped_to = map[i] + 1; //+1 as map starts from 0 + int j_mapped_to = map[j] + 1; //+1 as map starts from 0 + int k_mapped_to = map[k] + 1; //+1 as map starts from 0 + + if ((i_mapped_to == i) && (j_mapped_to == j) && (k_mapped_to == k)) + error->all(FLERR, + "UF3: Potential for interaction {}-{}-{} ie {}-{}-{} " + " not found in {} file", + i, j, k, elements[i_mapped_to - 1], elements[j_mapped_to - 1], + elements[k_mapped_to - 1], potf_name); + if (setflag_3b[i_mapped_to][j_mapped_to][k_mapped_to] != 1) + error->all(FLERR, + "UF3: Interaction {}-{}-{} was mapped to {}-{}-{}, but " + "potential interaction for {}-{}-{} was not found in " + "{} file", + i, j, k, i_mapped_to, j_mapped_to, k_mapped_to, i_mapped_to, j_mapped_to, + k_mapped_to, potf_name); + + cut_3b_list[i][j] = std::max(cut_3b_list[i_mapped_to][j_mapped_to], cut_3b_list[i][j]); + + cut_3b[i][j][k] = cut_3b[i_mapped_to][j_mapped_to][k_mapped_to]; + + knot_spacing_type_3b[i][j][k] = + knot_spacing_type_3b[i_mapped_to][j_mapped_to][k_mapped_to]; + knot_spacing_3b[i][j][k][0] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; + knot_spacing_3b[i][j][k][1] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; + knot_spacing_3b[i][j][k][2] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; + + int key = map_3b[i][j][k]; + int mapped_to_key = map_3b[i_mapped_to][j_mapped_to][k_mapped_to]; + + n3b_knots_array_size[key][0] = n3b_knots_array_size[mapped_to_key][0]; + n3b_knots_array_size[key][1] = n3b_knots_array_size[mapped_to_key][1]; + n3b_knots_array_size[key][2] = n3b_knots_array_size[mapped_to_key][2]; + + n3b_coeff_array_size[key][0] = n3b_coeff_array_size[mapped_to_key][0]; + n3b_coeff_array_size[key][1] = n3b_coeff_array_size[mapped_to_key][1]; + n3b_coeff_array_size[key][2] = n3b_coeff_array_size[mapped_to_key][2]; + + min_cut_3b[i][j][k][0] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; + + min_cut_3b[i][j][k][1] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; + + min_cut_3b[i][j][k][2] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; + + for (int knot_no = 0; knot_no < n3b_knots_array_size[key][0]; knot_no++) + n3b_knots_array[key][0][knot_no] = n3b_knots_array[mapped_to_key][0][knot_no]; + + for (int knot_no = 0; knot_no < n3b_knots_array_size[key][1]; knot_no++) + n3b_knots_array[key][1][knot_no] = n3b_knots_array[mapped_to_key][1][knot_no]; + + for (int knot_no = 0; knot_no < n3b_knots_array_size[key][2]; knot_no++) + n3b_knots_array[key][2][knot_no] = n3b_knots_array[mapped_to_key][2][knot_no]; + + for (int coeff1 = 0; coeff1 < n3b_coeff_array_size[key][0]; coeff1++) + for (int coeff2 = 0; coeff2 < n3b_coeff_array_size[key][1]; coeff2++) + for (int coeff3 = 0; coeff3 < n3b_coeff_array_size[key][2]; coeff3++) + n3b_coeff_array[key][coeff1][coeff2][coeff3] = + n3b_coeff_array[mapped_to_key][coeff1][coeff2][coeff3]; + setflag_3b[i][j][k] = 1; + } + } + } + } + } +} + +//Broadcast data read from potential file to all processors +void PairUF3::communicate() +{ + const int num_of_elements = atom->ntypes; + MPI_Bcast(&cut[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_DOUBLE, 0, world); + + MPI_Bcast(&n2b_knots_array_size[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); + MPI_Bcast(&n2b_coeff_array_size[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); + + MPI_Bcast(&max_num_knots_2b, 1, MPI_INT, 0, world); + MPI_Bcast(&max_num_coeff_2b, 1, MPI_INT, 0, world); + + if (pot_3b) { + MPI_Bcast(&cut_3b_list[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_DOUBLE, 0, + world); + + MPI_Bcast(&cut_3b[0][0][0], + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1), MPI_DOUBLE, 0, + world); + + MPI_Bcast(&n3b_knots_array_size[0][0], tot_interaction_count_3b * 3, MPI_INT, 0, world); + MPI_Bcast(&n3b_coeff_array_size[0][0], tot_interaction_count_3b * 3, MPI_INT, 0, world); + + MPI_Bcast(&max_num_knots_3b, 1, MPI_INT, 0, world); + MPI_Bcast(&max_num_coeff_3b, 1, MPI_INT, 0, world); + } + + if (comm->me != 0) { + memory->destroy(n2b_knots_array); + memory->destroy(n2b_coeff_array); + + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, max_num_knots_2b, + "pair:n2b_knots_array"); + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, max_num_coeff_2b, + "pair:n2b_coeff_array"); + if (pot_3b) { + memory->destroy(n3b_knots_array); + memory->destroy(n3b_coeff_array); + + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, max_num_knots_3b, + "pair:n3b_knots_array"); + + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:n3b_coeff_array"); + } + } + + MPI_Bcast(&knot_spacing_type_2b[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); + + MPI_Bcast(&knot_spacing_2b[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_DOUBLE, 0, + world); + + MPI_Bcast(&n2b_knots_array[0][0][0], + (num_of_elements + 1) * (num_of_elements + 1) * max_num_knots_2b, MPI_DOUBLE, 0, world); + MPI_Bcast(&n2b_coeff_array[0][0][0], + (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b, MPI_DOUBLE, 0, world); + + MPI_Bcast(&setflag[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, world); + + if (pot_3b) { + MPI_Bcast(&knot_spacing_type_3b[0][0][0], + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); + + MPI_Bcast(&knot_spacing_3b[0][0][0][0], + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3, MPI_DOUBLE, + 0, world); + MPI_Bcast(&n3b_knots_array[0][0][0], tot_interaction_count_3b * 3 * max_num_knots_3b, + MPI_DOUBLE, 0, world); + MPI_Bcast(&n3b_coeff_array[0][0][0][0], + tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * max_num_coeff_3b, + MPI_DOUBLE, 0, world); + MPI_Bcast(&setflag_3b[0][0][0], + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); + MPI_Bcast(&min_cut_3b[0][0][0][0], + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3, MPI_DOUBLE, + 0, world); + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ +void PairUF3::init_style() +{ + if (force->newton_pair == 0) error->all(FLERR, "UF3: Pair style requires newton pair on"); + // request a default neighbor list + neighbor->add_request(this, NeighConst::REQ_FULL); +} + +/* ---------------------------------------------------------------------- + init list sets the pointer to full neighbour list requested in previous function +------------------------------------------------------------------------- */ + +void PairUF3::init_list(int /*id*/, class NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ +double PairUF3::init_one(int i /*i*/, int /*j*/ j) +{ + + if (!bsplines_created) create_bsplines(); + + //init_one is called by pair.cpp at line 267 where it is squred + //at line 268 + return cut[i][j]; +} + +void PairUF3::create_bsplines() +{ + const int num_of_elements = atom->ntypes; + bsplines_created = 1; + int spacing_type = knot_spacing_type_2b[1][1]; + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + if (setflag[i][j] != 1) + error->all(FLERR, + "UF3: Not all 2-body UF potentials are set, " + "missing potential for {}-{} interaction", + i, j); + /*if (spacing_type != knot_spacing_type_2b[i][j]) + error->all(FLERR, + "UF3: In the current version the knot spacing type, " + "for all interactions needs to be same. For {}-{} " + "i.e. {}-{} interaction expected {}, but found {}", + i,j,elements[map[i]],elements[map[j]],spacing_type, + knot_spacing_type_2b[i][j]);*/ + } + } + if (pot_3b) { + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + if (setflag_3b[i][j][k] != 1) + error->all(FLERR, + "UF3: Not all 3-body UF potentials are set, " + "missing potential for {}-{}-{} interaction", + i, j, k); + if (spacing_type != knot_spacing_type_3b[i][j][k]) + error->all(FLERR, + "UF3: In the current version the knot spacing type, " + "for all interactions needs to be same. For {}-{}-{} " + "i.e. {}-{}-{} interaction expected{}, but found {}", + i, j, k, elements[map[i]], elements[map[j]], elements[map[k]], spacing_type, + knot_spacing_type_3b[i][j][k]); + } + } + } + } + + if (spacing_type) { + get_starting_index_2b = &PairUF3::get_starting_index_nonuniform_2b; + if (pot_3b) get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; + } else { + get_starting_index_2b = &PairUF3::get_starting_index_uniform_2b; + if (pot_3b) get_starting_index_3b = &PairUF3::get_starting_index_uniform_3b; + } + + create_cached_constants_2b(); + if (pot_3b) create_cached_constants_3b(); +} + +int PairUF3::get_starting_index_uniform_2b(int i, int j, double r) +{ + return 3 + (int) ((r - n2b_knots_array[i][j][0]) / (knot_spacing_2b[i][j])); +} + +int PairUF3::get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim) +{ + return 3 + + (int) (((r - n3b_knots_array[map_3b[i][j][k]][knot_dim][0]) / + knot_spacing_3b[i][j][k][knot_dim])); +} + +int PairUF3::get_starting_index_nonuniform_2b(int i, int j, double r) +{ + for (int l = 3; l < n2b_knots_array_size[i][j] - 1; ++l) { + if ((n2b_knots_array[i][j][l] <= r) && (r < n2b_knots_array[i][j][l + 1])) return l; + } + return -1; +} + +int PairUF3::get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim) +{ + for (int l = 3; l < n3b_knots_array_size[map_3b[i][j][k]][knot_dim] - 1; ++l) { + if ((n3b_knots_array[map_3b[i][j][k]][knot_dim][l] <= r) && + (r < n3b_knots_array[map_3b[i][j][k]][knot_dim][l + 1])) + return l; + } + return -1; +} + +void PairUF3::create_cached_constants_2b() +{ + const int num_of_elements = atom->ntypes; + memory->destroy(cached_constants_2b); + memory->destroy(cached_constants_2b_deri); + memory->create(cached_constants_2b, num_of_elements + 1, num_of_elements + 1, max_num_coeff_2b, + 16, "pair:cached_constants_2b"); + + memory->create(cached_constants_2b_deri, num_of_elements + 1, num_of_elements + 1, + max_num_coeff_2b - 1, 9, "pair:cached_constants_2b_deri"); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int l = 0; l < n2b_coeff_array_size[i][j]; l++) { + uf3_bspline_basis3 bspline_basis(lmp, &n2b_knots_array[i][j][l], n2b_coeff_array[i][j][l]); + for (int cc = 0; cc < 16; cc++) { + cached_constants_2b[i][j][l][cc] = bspline_basis.constants[cc]; + } + } + } + } + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + //initialize coeff and knots for derivative + //double* knots_for_deri = new double[n2b_knots_array_size[i][j]-2]; + double *knots_for_deri = nullptr; + memory->create(knots_for_deri, n2b_knots_array_size[i][j] - 2, "pair:knots_for_deri"); + + for (int l = 1; l < n2b_knots_array_size[i][j] - 1; l++) + knots_for_deri[l - 1] = n2b_knots_array[i][j][l]; + + //double* coeff_for_deri = new double[n2b_coeff_array_size[i][j]-1]; + double *coeff_for_deri = nullptr; + memory->create(coeff_for_deri, n2b_coeff_array_size[i][j] - 1, "pair:coeff_for_deri"); + for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { + double dntemp = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]); + coeff_for_deri[l] = (n2b_coeff_array[i][j][l + 1] - n2b_coeff_array[i][j][l]) * dntemp; + } + + for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { + uf3_bspline_basis2 bspline_basis_deri(lmp, &knots_for_deri[l], coeff_for_deri[l]); + for (int cc = 0; cc < 9; cc++) { + cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc]; + } + } + memory->destroy(knots_for_deri); + memory->destroy(coeff_for_deri); + //delete[] knots_for_deri; + //delete[] coeff_for_deri; + } + } +} + +void PairUF3::create_cached_constants_3b() +{ + const int num_of_elements = atom->ntypes; + memory->destroy(coeff_for_der_jk); + memory->destroy(coeff_for_der_ik); + memory->destroy(coeff_for_der_ij); + memory->destroy(cached_constants_3b); + memory->destroy(cached_constants_3b_deri); + + memory->create(coeff_for_der_jk, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:coeff_for_der_jk"); + + memory->create(coeff_for_der_ik, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:coeff_for_der_ik"); + + memory->create(coeff_for_der_ij, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:coeff_for_der_ij"); + + memory->create(cached_constants_3b, tot_interaction_count_3b, 3, max_num_coeff_3b, 16, + "pair:cached_constants_3b"); + + memory->create(cached_constants_3b_deri, tot_interaction_count_3b, 3, max_num_coeff_3b - 1, 9, + "pair:cached_constants_3b_deri"); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + int map_to = map_3b[i][j][k]; + + for (int l = 0; l < n3b_knots_array_size[map_to][2] - 4; l++) { + uf3_bspline_basis3 bspline_basis_ij(lmp, &n3b_knots_array[map_to][2][l], 1); + for (int cc = 0; cc < 16; cc++) + cached_constants_3b[map_to][0][l][cc] = bspline_basis_ij.constants[cc]; + } + + for (int l = 0; l < n3b_knots_array_size[map_to][1] - 4; l++) { + uf3_bspline_basis3 bspline_basis_ik(lmp, &n3b_knots_array[map_to][1][l], 1); + for (int cc = 0; cc < 16; cc++) + cached_constants_3b[map_to][1][l][cc] = bspline_basis_ik.constants[cc]; + } + + for (int l = 0; l < n3b_knots_array_size[map_to][0] - 4; l++) { + uf3_bspline_basis3 bspline_basis_jk(lmp, &n3b_knots_array[map_to][0][l], 1); + for (int cc = 0; cc < 16; cc++) + cached_constants_3b[map_to][2][l][cc] = bspline_basis_jk.constants[cc]; + } + } + } + } + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + int map_to = map_3b[i][j][k]; + double **knots_for_der = nullptr; //new double*[3]; + + //n3b_knots_array_size[map_to][0] for jk knot vector --> always largest + memory->create(knots_for_der, 3, n3b_knots_array_size[map_to][0] - 1, "pair:knots_for_der"); + + //--deri_basis_jk + for (int l = 1; l < n3b_knots_array_size[map_to][0] - 1; l++) + knots_for_der[0][l - 1] = n3b_knots_array[map_to][0][l]; + + for (int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { + for (int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { + for (int n = 0; n < n3b_coeff_array_size[map_to][2] - 1; n++) { + double dntemp = + 3 / (n3b_knots_array[map_to][0][n + 4] - n3b_knots_array[map_to][0][n + 1]); + coeff_for_der_jk[map_to][l][m][n] = + ((n3b_coeff_array[map_to][l][m][n + 1] - n3b_coeff_array[map_to][l][m][n]) * + dntemp); + } + } + } + + //--deri_basis_ik + for (int l = 1; l < n3b_knots_array_size[map_to][1] - 1; l++) + knots_for_der[1][l - 1] = n3b_knots_array[map_to][1][l]; + + for (int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { + for (int m = 0; m < n3b_coeff_array_size[map_to][1] - 1; m++) { + double dntemp = + 3 / (n3b_knots_array[map_to][1][m + 4] - n3b_knots_array[map_to][1][m + 1]); + for (int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { + coeff_for_der_ik[map_to][l][m][n] = + ((n3b_coeff_array[map_to][l][m + 1][n] - n3b_coeff_array[map_to][l][m][n]) * + dntemp); + } + } + } + + //--deri_basis_ij + for (int l = 1; l < n3b_knots_array_size[map_to][2] - 1; l++) + knots_for_der[2][l - 1] = n3b_knots_array[map_to][2][l]; + + for (int l = 0; l < n3b_coeff_array_size[map_to][0] - 1; l++) { + double dntemp = + 3 / (n3b_knots_array[map_to][2][l + 4] - n3b_knots_array[map_to][2][l + 1]); + for (int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { + for (int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { + coeff_for_der_ij[map_to][l][m][n] = + ((n3b_coeff_array[map_to][l + 1][m][n] - n3b_coeff_array[map_to][l][m][n]) * + dntemp); + } + } + } + + for (int l = 0; l < n3b_coeff_array_size[map_to][0] - 1; l++) { + uf3_bspline_basis2 bspline_basis_deri_ij(lmp, &knots_for_der[2][l], 1); + for (int cc = 0; cc < 9; cc++) { + cached_constants_3b_deri[map_to][0][l][cc] = bspline_basis_deri_ij.constants[cc]; + } + } + + for (int l = 0; l < n3b_coeff_array_size[map_to][1] - 1; l++) { + uf3_bspline_basis2 bspline_basis_deri_ik(lmp, &knots_for_der[1][l], 1); + for (int cc = 0; cc < 9; cc++) { + cached_constants_3b_deri[map_to][1][l][cc] = bspline_basis_deri_ik.constants[cc]; + } + } + + for (int l = 0; l < n3b_coeff_array_size[map_to][2] - 1; l++) { + uf3_bspline_basis2 bspline_basis_deri_jk(lmp, &knots_for_der[0][l], 1); + for (int cc = 0; cc < 9; cc++) { + cached_constants_3b_deri[map_to][2][l][cc] = bspline_basis_deri_jk.constants[cc]; + } + } + + memory->destroy(knots_for_der); + } + } + } +} + +void PairUF3::compute(int eflag, int vflag) +{ + int i, j, k, ii, jj, kk, inum, jnum, itype, jtype, ktype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair, fx, fy, fz; + double del_rji[3], del_rki[3], del_rkj[3]; + double fij[3], fik[3], fjk[3]; + double fji[3], fki[3], fkj[3]; + double Fi[3], Fj[3], Fk[3]; + double rsq, rij, rik, rjk; + double rij_sq, rik_sq, rjk_sq; + int *ilist, *jlist, *numneigh, **firstneigh; + + ev_init(eflag, vflag); + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + evdwl = 0; + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + int numshort = 0; + for (jj = 0; jj < jnum; jj++) { + fx = 0; + fy = 0; + fz = 0; + 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; + jtype = type[j]; + if (rsq < cutsq[itype][jtype]) { + rij = sqrt(rsq); + + if (pot_3b) { + if (rij <= cut_3b_list[itype][jtype]) { + neighshort[numshort] = j; + if (numshort >= maxshort - 1) { + maxshort += maxshort / 2; + memory->grow(neighshort, maxshort, "pair:neighshort"); + } + numshort = numshort + 1; + } + } + + int knot_start_index = (this->*get_starting_index_2b)(itype, jtype, rij); + + double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; + force_2b += rij * cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; + force_2b += rij * cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; + force_2b += rij * cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + + fpair = -1 * force_2b / rij; + + fx = delx * fpair; + fy = dely * fpair; + fz = delz * fpair; + + f[i][0] += fx; + f[i][1] += fy; + f[i][2] += fz; + f[j][0] -= fx; + f[j][1] -= fy; + f[j][2] -= fz; + + if (eflag) { + double rth = rsq * rij; + evdwl = cached_constants_2b[itype][jtype][knot_start_index][0]; + evdwl += rij * cached_constants_2b[itype][jtype][knot_start_index][1]; + evdwl += rsq * cached_constants_2b[itype][jtype][knot_start_index][2]; + evdwl += rth * cached_constants_2b[itype][jtype][knot_start_index][3]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index - 1][4]; + evdwl += rij * cached_constants_2b[itype][jtype][knot_start_index - 1][5]; + evdwl += rsq * cached_constants_2b[itype][jtype][knot_start_index - 1][6]; + evdwl += rth * cached_constants_2b[itype][jtype][knot_start_index - 1][7]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index - 2][8]; + evdwl += rij * cached_constants_2b[itype][jtype][knot_start_index - 2][9]; + evdwl += rsq * cached_constants_2b[itype][jtype][knot_start_index - 2][10]; + evdwl += rth * cached_constants_2b[itype][jtype][knot_start_index - 2][11]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index - 3][12]; + evdwl += rij * cached_constants_2b[itype][jtype][knot_start_index - 3][13]; + evdwl += rsq * cached_constants_2b[itype][jtype][knot_start_index - 3][14]; + evdwl += rth * cached_constants_2b[itype][jtype][knot_start_index - 3][15]; + }; + + if (evflag) { + ev_tally_xyz(i, j, nlocal, newton_pair, evdwl, 0.0, fx, fy, fz, delx, dely, delz); + + // Centroid Stress + if (vflag_either && cvflag_atom) { + double v[6]; + + v[0] = delx * fx; + v[1] = dely * fy; + v[2] = delz * fz; + v[3] = delx * fy; + v[4] = delx * fz; + v[5] = dely * fz; + + cvatom[i][0] += 0.5 * v[0]; + cvatom[i][1] += 0.5 * v[1]; + cvatom[i][2] += 0.5 * v[2]; + cvatom[i][3] += 0.5 * v[3]; + cvatom[i][4] += 0.5 * v[4]; + cvatom[i][5] += 0.5 * v[5]; + cvatom[i][6] += 0.5 * v[3]; + cvatom[i][7] += 0.5 * v[4]; + cvatom[i][8] += 0.5 * v[5]; + + cvatom[j][0] += 0.5 * v[0]; + cvatom[j][1] += 0.5 * v[1]; + cvatom[j][2] += 0.5 * v[2]; + cvatom[j][3] += 0.5 * v[3]; + cvatom[j][4] += 0.5 * v[4]; + cvatom[j][5] += 0.5 * v[5]; + cvatom[j][6] += 0.5 * v[3]; + cvatom[j][7] += 0.5 * v[4]; + cvatom[j][8] += 0.5 * v[5]; + } + } + } + } + + // 3-body interaction + // jth atom + jnum = numshort - 1; + for (jj = 0; jj < jnum; jj++) { + fij[0] = fji[0] = 0; + fij[1] = fji[1] = 0; + fij[2] = fji[2] = 0; + j = neighshort[jj]; + jtype = type[j]; + del_rji[0] = x[j][0] - xtmp; + del_rji[1] = x[j][1] - ytmp; + del_rji[2] = x[j][2] - ztmp; + rij_sq = (del_rji[0] * del_rji[0]) + (del_rji[1] * del_rji[1]) + (del_rji[2] * del_rji[2]); + rij = sqrt(rij_sq); + + // kth atom + for (kk = jj + 1; kk < numshort; kk++) { + + fik[0] = fki[0] = 0; + fik[1] = fki[1] = 0; + fik[2] = fki[2] = 0; + + fjk[0] = fkj[0] = 0; + fjk[1] = fkj[1] = 0; + fjk[2] = fkj[2] = 0; + + k = neighshort[kk]; + ktype = type[k]; + del_rki[0] = x[k][0] - xtmp; + del_rki[1] = x[k][1] - ytmp; + del_rki[2] = x[k][2] - ztmp; + rik_sq = (del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]); + rik = sqrt(rik_sq); + + if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && + (rij >= min_cut_3b[itype][jtype][ktype][2]) && + (rik >= min_cut_3b[itype][jtype][ktype][1])) { + + del_rkj[0] = x[k][0] - x[j][0]; + del_rkj[1] = x[k][1] - x[j][1]; + del_rkj[2] = x[k][2] - x[j][2]; + + rjk_sq = + (del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]); + rjk = sqrt(rjk_sq); + + if (rjk >= min_cut_3b[itype][jtype][ktype][0]) { + double rij_th = rij * rij_sq; + double rik_th = rik * rik_sq; + double rjk_th = rjk * rjk_sq; + + int map_to = map_3b[itype][jtype][ktype]; + int knot_start_index_ij = (this->*get_starting_index_3b)(itype, jtype, ktype, rij, 2); + int knot_start_index_ik = (this->*get_starting_index_3b)(itype, jtype, ktype, rik, 1); + int knot_start_index_jk = (this->*get_starting_index_3b)(itype, jtype, ktype, rjk, 0); + double basis_ij[4]; + double basis_ik[4]; + double basis_jk[4]; + double basis_ij_der[3]; + double basis_ik_der[3]; + double basis_jk_der[3]; + + //--------------basis_ij + basis_ij[0] = cached_constants_3b[map_to][0][knot_start_index_ij - 3][12]; + basis_ij[0] += rij * cached_constants_3b[map_to][0][knot_start_index_ij - 3][13]; + basis_ij[0] += rij_sq * cached_constants_3b[map_to][0][knot_start_index_ij - 3][14]; + basis_ij[0] += rij_th * cached_constants_3b[map_to][0][knot_start_index_ij - 3][15]; + + basis_ij[1] = cached_constants_3b[map_to][0][knot_start_index_ij - 2][8]; + basis_ij[1] += rij * cached_constants_3b[map_to][0][knot_start_index_ij - 2][9]; + basis_ij[1] += rij_sq * cached_constants_3b[map_to][0][knot_start_index_ij - 2][10]; + basis_ij[1] += rij_th * cached_constants_3b[map_to][0][knot_start_index_ij - 2][11]; + + basis_ij[2] = cached_constants_3b[map_to][0][knot_start_index_ij - 1][4]; + basis_ij[2] += rij * cached_constants_3b[map_to][0][knot_start_index_ij - 1][5]; + basis_ij[2] += rij_sq * cached_constants_3b[map_to][0][knot_start_index_ij - 1][6]; + basis_ij[2] += rij_th * cached_constants_3b[map_to][0][knot_start_index_ij - 1][7]; + + basis_ij[3] = cached_constants_3b[map_to][0][knot_start_index_ij][0]; + basis_ij[3] += rij * cached_constants_3b[map_to][0][knot_start_index_ij][1]; + basis_ij[3] += rij_sq * cached_constants_3b[map_to][0][knot_start_index_ij][2]; + basis_ij[3] += rij_th * cached_constants_3b[map_to][0][knot_start_index_ij][3]; + + //--------------basis_ik + basis_ik[0] = cached_constants_3b[map_to][1][knot_start_index_ik - 3][12]; + basis_ik[0] += rik * cached_constants_3b[map_to][1][knot_start_index_ik - 3][13]; + basis_ik[0] += rik_sq * cached_constants_3b[map_to][1][knot_start_index_ik - 3][14]; + basis_ik[0] += rik_th * cached_constants_3b[map_to][1][knot_start_index_ik - 3][15]; + + basis_ik[1] = cached_constants_3b[map_to][1][knot_start_index_ik - 2][8]; + basis_ik[1] += rik * cached_constants_3b[map_to][1][knot_start_index_ik - 2][9]; + basis_ik[1] += rik_sq * cached_constants_3b[map_to][1][knot_start_index_ik - 2][10]; + basis_ik[1] += rik_th * cached_constants_3b[map_to][1][knot_start_index_ik - 2][11]; + + basis_ik[2] = cached_constants_3b[map_to][1][knot_start_index_ik - 1][4]; + basis_ik[2] += rik * cached_constants_3b[map_to][1][knot_start_index_ik - 1][5]; + basis_ik[2] += rik_sq * cached_constants_3b[map_to][1][knot_start_index_ik - 1][6]; + basis_ik[2] += rik_th * cached_constants_3b[map_to][1][knot_start_index_ik - 1][7]; + + basis_ik[3] = cached_constants_3b[map_to][1][knot_start_index_ik][0]; + basis_ik[3] += rik * cached_constants_3b[map_to][1][knot_start_index_ik][1]; + basis_ik[3] += rik_sq * cached_constants_3b[map_to][1][knot_start_index_ik][2]; + basis_ik[3] += rik_th * cached_constants_3b[map_to][1][knot_start_index_ik][3]; + + //--------------basis_jk + basis_jk[0] = cached_constants_3b[map_to][2][knot_start_index_jk - 3][12]; + basis_jk[0] += rjk * cached_constants_3b[map_to][2][knot_start_index_jk - 3][13]; + basis_jk[0] += rjk_sq * cached_constants_3b[map_to][2][knot_start_index_jk - 3][14]; + basis_jk[0] += rjk_th * cached_constants_3b[map_to][2][knot_start_index_jk - 3][15]; + + basis_jk[1] = cached_constants_3b[map_to][2][knot_start_index_jk - 2][8]; + basis_jk[1] += rjk * cached_constants_3b[map_to][2][knot_start_index_jk - 2][9]; + basis_jk[1] += rjk_sq * cached_constants_3b[map_to][2][knot_start_index_jk - 2][10]; + basis_jk[1] += rjk_th * cached_constants_3b[map_to][2][knot_start_index_jk - 2][11]; + + basis_jk[2] = cached_constants_3b[map_to][2][knot_start_index_jk - 1][4]; + basis_jk[2] += rjk * cached_constants_3b[map_to][2][knot_start_index_jk - 1][5]; + basis_jk[2] += rjk_sq * cached_constants_3b[map_to][2][knot_start_index_jk - 1][6]; + basis_jk[2] += rjk_th * cached_constants_3b[map_to][2][knot_start_index_jk - 1][7]; + + basis_jk[3] = cached_constants_3b[map_to][2][knot_start_index_jk][0]; + basis_jk[3] += rjk * cached_constants_3b[map_to][2][knot_start_index_jk][1]; + basis_jk[3] += rjk_sq * cached_constants_3b[map_to][2][knot_start_index_jk][2]; + basis_jk[3] += rjk_th * cached_constants_3b[map_to][2][knot_start_index_jk][3]; + + //----------------basis_ij_der + basis_ij_der[0] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6]; + basis_ij_der[0] += + rij * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7]; + basis_ij_der[0] += + rij_sq * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]; + + basis_ij_der[1] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3]; + basis_ij_der[1] += + rij * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4]; + basis_ij_der[1] += + rij_sq * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]; + + basis_ij_der[2] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0]; + basis_ij_der[2] += + rij * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1]; + basis_ij_der[2] += + rij_sq * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]; + + //----------------basis_ik_der + basis_ik_der[0] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][6]; + basis_ik_der[0] += + rik * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][7]; + basis_ik_der[0] += + rik_sq * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][8]; + + basis_ik_der[1] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][3]; + basis_ik_der[1] += + rik * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][4]; + basis_ik_der[1] += + rik_sq * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][5]; + + basis_ik_der[2] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][0]; + basis_ik_der[2] += + rik * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][1]; + basis_ik_der[2] += + rik_sq * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][2]; + + //----------------basis_jk_der + basis_jk_der[0] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][6]; + basis_jk_der[0] += + rjk * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][7]; + basis_jk_der[0] += + rjk_sq * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][8]; + + basis_jk_der[1] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][3]; + basis_jk_der[1] += + rjk * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][4]; + basis_jk_der[1] += + rjk_sq * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][5]; + + basis_jk_der[2] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][0]; + basis_jk_der[2] += + rjk * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][1]; + basis_jk_der[2] += + rjk_sq * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][2]; + + double triangle_eval[4] = {0, 0, 0, 0}; + + int iknot_ij = knot_start_index_ij - 3; + int iknot_ik = knot_start_index_ik - 3; + int iknot_jk = knot_start_index_jk - 3; + + for (int l = 0; l < 3; l++) { + const double basis_ij_der_i = basis_ij_der[l]; + for (int m = 0; m < 4; m++) { + const double factor = basis_ij_der_i * basis_ik[m]; + const double *slice = + &coeff_for_der_ij[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + triangle_eval[1] += factor * sum; + } + } + + for (int l = 0; l < 4; l++) { + const double basis_ij_i = basis_ij[l]; + for (int m = 0; m < 3; m++) { + const double factor = basis_ij_i * basis_ik_der[m]; + const double *slice = + &coeff_for_der_ik[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + triangle_eval[2] += factor * sum; + } + } + + for (int l = 0; l < 4; l++) { + const double basis_ij_i = basis_ij[l]; + for (int m = 0; m < 4; m++) { + const double factor = basis_ij_i * basis_ik[m]; + const double *slice = + &coeff_for_der_jk[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[3]; + tmp[0] = slice[0] * basis_jk_der[0]; + tmp[1] = slice[1] * basis_jk_der[1]; + tmp[2] = slice[2] * basis_jk_der[2]; + double sum = tmp[0] + tmp[1] + tmp[2]; + triangle_eval[3] += factor * sum; + } + } + + fij[0] = *(triangle_eval + 1) * (del_rji[0] / rij); + fji[0] = -fij[0]; + fik[0] = *(triangle_eval + 2) * (del_rki[0] / rik); + fki[0] = -fik[0]; + fjk[0] = *(triangle_eval + 3) * (del_rkj[0] / rjk); + fkj[0] = -fjk[0]; + + fij[1] = *(triangle_eval + 1) * (del_rji[1] / rij); + fji[1] = -fij[1]; + fik[1] = *(triangle_eval + 2) * (del_rki[1] / rik); + fki[1] = -fik[1]; + fjk[1] = *(triangle_eval + 3) * (del_rkj[1] / rjk); + fkj[1] = -fjk[1]; + + fij[2] = *(triangle_eval + 1) * (del_rji[2] / rij); + fji[2] = -fij[2]; + fik[2] = *(triangle_eval + 2) * (del_rki[2] / rik); + fki[2] = -fik[2]; + fjk[2] = *(triangle_eval + 3) * (del_rkj[2] / rjk); + fkj[2] = -fjk[2]; + + Fi[0] = fij[0] + fik[0]; + Fi[1] = fij[1] + fik[1]; + Fi[2] = fij[2] + fik[2]; + f[i][0] += Fi[0]; + f[i][1] += Fi[1]; + f[i][2] += Fi[2]; + + Fj[0] = fji[0] + fjk[0]; + Fj[1] = fji[1] + fjk[1]; + Fj[2] = fji[2] + fjk[2]; + f[j][0] += Fj[0]; + f[j][1] += Fj[1]; + f[j][2] += Fj[2]; + + Fk[0] = fki[0] + fkj[0]; + Fk[1] = fki[1] + fkj[1]; + Fk[2] = fki[2] + fkj[2]; + f[k][0] += Fk[0]; + f[k][1] += Fk[1]; + f[k][2] += Fk[2]; + + if (eflag) { + for (int l = 0; l < 4; l++) { + const double basis_ij_i = basis_ij[l]; + for (int m = 0; m < 4; m++) { + const double factor = basis_ij_i * basis_ik[m]; + const double *slice = + &n3b_coeff_array[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + triangle_eval[0] += factor * sum; + } + } + evdwl = *triangle_eval; + } + + if (evflag) { + ev_tally3(i, j, k, evdwl, 0, Fj, Fk, del_rji, del_rki); + // Centroid stress 3-body term + if (vflag_either && cvflag_atom) { + double ric[3]; + ric[0] = THIRD * (-del_rji[0] - del_rki[0]); + ric[1] = THIRD * (-del_rji[1] - del_rki[1]); + ric[2] = THIRD * (-del_rji[2] - del_rki[2]); + + cvatom[i][0] += ric[0] * Fi[0]; + cvatom[i][1] += ric[1] * Fi[1]; + cvatom[i][2] += ric[2] * Fi[2]; + cvatom[i][3] += ric[0] * Fi[1]; + cvatom[i][4] += ric[0] * Fi[2]; + cvatom[i][5] += ric[1] * Fi[2]; + cvatom[i][6] += ric[1] * Fi[0]; + cvatom[i][7] += ric[2] * Fi[0]; + cvatom[i][8] += ric[2] * Fi[1]; + + double rjc[3]; + rjc[0] = THIRD * (del_rji[0] - del_rkj[0]); + rjc[1] = THIRD * (del_rji[1] - del_rkj[1]); + rjc[2] = THIRD * (del_rji[2] - del_rkj[2]); + + cvatom[j][0] += rjc[0] * Fj[0]; + cvatom[j][1] += rjc[1] * Fj[1]; + cvatom[j][2] += rjc[2] * Fj[2]; + cvatom[j][3] += rjc[0] * Fj[1]; + cvatom[j][4] += rjc[0] * Fj[2]; + cvatom[j][5] += rjc[1] * Fj[2]; + cvatom[j][6] += rjc[1] * Fj[0]; + cvatom[j][7] += rjc[2] * Fj[0]; + cvatom[j][8] += rjc[2] * Fj[1]; + + double rkc[3]; + rkc[0] = THIRD * (del_rki[0] + del_rkj[0]); + rkc[1] = THIRD * (del_rki[1] + del_rkj[1]); + rkc[2] = THIRD * (del_rki[2] + del_rkj[2]); + + cvatom[k][0] += rkc[0] * Fk[0]; + cvatom[k][1] += rkc[1] * Fk[1]; + cvatom[k][2] += rkc[2] * Fk[2]; + cvatom[k][3] += rkc[0] * Fk[1]; + cvatom[k][4] += rkc[0] * Fk[2]; + cvatom[k][5] += rkc[1] * Fk[2]; + cvatom[k][6] += rkc[1] * Fk[0]; + cvatom[k][7] += rkc[2] * Fk[0]; + cvatom[k][8] += rkc[2] * Fk[1]; + } + } + } + } + } + } + } + if (vflag_fdotr) virial_fdotr_compute(); +} + +double PairUF3::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, double &fforce) +{ + double value = 0.0; + double r = sqrt(rsq); + + if (r < cut[itype][jtype]) { + int knot_start_index = (this->*get_starting_index_2b)(itype, jtype, r); + + double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; + force_2b += r * cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; + force_2b += r * cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; + force_2b += r * cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + fforce = factor_lj * force_2b; + + double rth = rsq * r; + value = cached_constants_2b[itype][jtype][knot_start_index][0]; + value += r * cached_constants_2b[itype][jtype][knot_start_index][1]; + value += rsq * cached_constants_2b[itype][jtype][knot_start_index][2]; + value += rth * cached_constants_2b[itype][jtype][knot_start_index][3]; + value += cached_constants_2b[itype][jtype][knot_start_index - 1][4]; + value += r * cached_constants_2b[itype][jtype][knot_start_index - 1][5]; + value += rsq * cached_constants_2b[itype][jtype][knot_start_index - 1][6]; + value += rth * cached_constants_2b[itype][jtype][knot_start_index - 1][7]; + value += cached_constants_2b[itype][jtype][knot_start_index - 2][8]; + value += r * cached_constants_2b[itype][jtype][knot_start_index - 2][9]; + value += rsq * cached_constants_2b[itype][jtype][knot_start_index - 2][10]; + value += rth * cached_constants_2b[itype][jtype][knot_start_index - 2][11]; + value += cached_constants_2b[itype][jtype][knot_start_index - 3][12]; + value += r * cached_constants_2b[itype][jtype][knot_start_index - 3][13]; + value += rsq * cached_constants_2b[itype][jtype][knot_start_index - 3][14]; + value += rth * cached_constants_2b[itype][jtype][knot_start_index - 3][15]; + } + + return factor_lj * value; +} + +double PairUF3::memory_usage() +{ + const int num_of_elements = atom->ntypes; + double bytes = Pair::memory_usage(); + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //***setflag_3b + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //knot_spacing_type_2b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //knot_spacing_type_3b + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //cut + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(double); //***cut_3b + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //cut_3b_list + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3 * + sizeof(double); //min_cut_3b + + bytes += + (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //knot_spacing_2b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(double); //knot_spacing_3b + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_knots_2b * + sizeof(double); //n2b_knots_array + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * + sizeof(double); //n2b_coeff_array + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //n2b_knots_array_size + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //n2b_coeff_array_size + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * 16 * + sizeof(double); //cached_constants_2b, + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (max_num_coeff_2b - 1) * 9 * + sizeof(double); //cached_constants_2b_deri + + if (pot_3b) { + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //map_3b + + bytes += (double) tot_interaction_count_3b * 3 * max_num_knots_3b * + sizeof(double); //n3b_knots_array + bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * + max_num_coeff_3b * sizeof(double); //n3b_coeff_array + + bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_knots_array_size + bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_coeff_array_size + + bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * + max_num_coeff_3b * 3 * + sizeof(double); //coeff_for_der_jk coeff_for_der_ik coeff_for_der_ij + + bytes += (double) tot_interaction_count_3b * 3 * max_num_coeff_3b * 16 * + sizeof(double); //cached_constants_3b + bytes += (double) tot_interaction_count_3b * 3 * (max_num_coeff_3b - 1) * 16 * + sizeof(double); //cached_constants_3b_deri + } + + bytes += (double) maxshort * sizeof(int); //neighshort + + bytes += (double) 6 * sizeof(int); //maxshort, bsplines_created, nbody_flag, + //max_num_knots_2b, max_num_coeff_2b, + //max_num_knots_3b, max_num_coeff_3b + bytes += (double) 1 * sizeof(bool); //pot_3b + + return bytes; +} diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h new file mode 100644 index 0000000000..58a951c4c2 --- /dev/null +++ b/src/ML-UF3/pair_uf3.h @@ -0,0 +1,94 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Ajinkya Hire (Univ. of Florida), + Hendrik Kraß (Univ. of Constance), + Matthias Rupp (Luxembourg Institute of Science and Technology), + Richard Hennig (Univ of Florida) +---------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(uf3,PairUF3); +// clang-format on +#else + +#ifndef LMP_PAIR_UF3_H +#define LMP_PAIR_UF3_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairUF3 : public Pair { + public: + PairUF3(class LAMMPS *); + ~PairUF3() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + void init_list(int, class NeighList *) override; // needed for ptr to full neigh list + double init_one(int, int) override; // needed for cutoff radius for neighbour list + double single(int, int, int, int, double, double, double, double &) override; + double memory_usage() override; + + protected: + int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; + double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b; + double **knot_spacing_2b, ****knot_spacing_3b; + + double ***n2b_knots_array, ***n2b_coeff_array; + int **n2b_knots_array_size, **n2b_coeff_array_size; + double ****cached_constants_2b, ****cached_constants_2b_deri; + + int ***map_3b; + double ***n3b_knots_array, ****n3b_coeff_array; + int **n3b_knots_array_size, **n3b_coeff_array_size; + double ****coeff_for_der_jk, ****coeff_for_der_ik, ****coeff_for_der_ij; + double ****cached_constants_3b, ****cached_constants_3b_deri; + + int *neighshort, maxshort; // short neighbor list array for 3body interaction + + void uf3_read_unified_pot_file(char *potf_name); + void communicate(); + int bsplines_created; + bool pot_3b; + + virtual void allocate(); + void create_bsplines(); + void create_cached_constants_2b(); + void create_cached_constants_3b(); + + int get_starting_index_uniform_2b(int i, int j, double r); + int get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim); + + int get_starting_index_nonuniform_2b(int i, int j, double r); + int get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim); + + int (PairUF3::*get_starting_index_2b)(int i, int j, double r); + int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim); + + int nbody_flag; + int max_num_knots_2b; + int max_num_coeff_2b; + int max_num_knots_3b; + int max_num_coeff_3b; + int tot_interaction_count_3b; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ML-UF3/uf3_bspline_basis2.cpp b/src/ML-UF3/uf3_bspline_basis2.cpp new file mode 100644 index 0000000000..bb73e07970 --- /dev/null +++ b/src/ML-UF3/uf3_bspline_basis2.cpp @@ -0,0 +1,111 @@ +// clang-format off +/* ---------------------------------------------------------------------- + lammps - large-scale atomic/molecular massively parallel simulator + https://www.lammps.org/, sandia national laboratories + lammps development team: developers@lammps.org + + copyright (2003) sandia corporation. under the terms of contract + de-ac04-94al85000 with sandia corporation, the u.s. government retains + certain rights in this software. this software is distributed under + the gnu general public license. + + see the readme file in the top-level lammps directory. +------------------------------------------------------------------------- */ + +#include "uf3_bspline_basis2.h" + +#include "math_special.h" + +using namespace LAMMPS_NS; +using MathSpecial::square; + +// Constructor +// Initializes coefficients and knots +// Requires [knots] to have length 4 +uf3_bspline_basis2::uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double coefficient) +{ + lmp = ulmp; + + double c0, c1, c2; + + c0 = coefficient + * (square(knots[0]) + / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + c1 = coefficient * + (-2.0 * knots[0] / + (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + c2 = coefficient * + (1.0 / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + constants[0] = c0; + constants[1] = c1; + constants[2] = c2; + c0 = coefficient * + (-knots[1] * knots[3] / + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + knots[0] * knots[2] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); + c1 = coefficient * + (knots[1] / + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + knots[3] / + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + knots[0] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])) + + knots[2] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); + c2 = coefficient * + (-1.0 / (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + 1.0 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + constants[3] = c0; + constants[4] = c1; + constants[5] = c2; + c0 = coefficient * + (square(knots[3]) / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); + c1 = coefficient * + (-2.0 * knots[3] / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); + c2 = coefficient * + (1.0 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + constants[6] = c0; + constants[7] = c1; + constants[8] = c2; +} + +uf3_bspline_basis2::~uf3_bspline_basis2() {} + +// Evaluate outer-left part of spline +double uf3_bspline_basis2::eval0(double rsq, double r) +{ + return rsq * constants[2] + r * constants[1] + constants[0]; +} + +// Evaluate center-left part of spline +double uf3_bspline_basis2::eval1(double rsq, double r) +{ + return rsq * constants[5] + r * constants[4] + constants[3]; +} + +// Evaluate center-right part of spline +double uf3_bspline_basis2::eval2(double rsq, double r) +{ + return rsq * constants[8] + r * constants[7] + constants[6]; +} + +double uf3_bspline_basis2::memory_usage() +{ + double bytes = 0; + + bytes += (double)9*sizeof(double); + + return bytes; +} diff --git a/src/ML-UF3/uf3_bspline_basis2.h b/src/ML-UF3/uf3_bspline_basis2.h new file mode 100644 index 0000000000..b577e0c92a --- /dev/null +++ b/src/ML-UF3/uf3_bspline_basis2.h @@ -0,0 +1,41 @@ +// clang-format off +/* ---------------------------------------------------------------------- + lammps - large-scale atomic/molecular massively parallel simulator + https://www.lammps.org/, sandia national laboratories + lammps development team: developers@lammps.org + + copyright (2003) sandia corporation. under the terms of contract + de-ac04-94al85000 with sandia corporation, the u.s. government retains + certain rights in this software. this software is distributed under + the gnu general public license. + + see the readme file in the top-level lammps directory. +------------------------------------------------------------------------- */ +#include "pointers.h" + +#include + +#ifndef UF3_BSPLINE_BASIS2_H +#define UF3_BSPLINE_BASIS2_H + +namespace LAMMPS_NS { + +class uf3_bspline_basis2 { + private: + LAMMPS *lmp; + //std::vector constants; + + public: + uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double coefficient); + ~uf3_bspline_basis2(); + //std::vector constants; + double constants[9] = {}; + double eval0(double, double); + double eval1(double, double); + double eval2(double, double); + + double memory_usage(); +}; + +} // namespace LAMMPS_NS +#endif diff --git a/src/ML-UF3/uf3_bspline_basis3.cpp b/src/ML-UF3/uf3_bspline_basis3.cpp new file mode 100644 index 0000000000..b2c7aa2acb --- /dev/null +++ b/src/ML-UF3/uf3_bspline_basis3.cpp @@ -0,0 +1,355 @@ +// clang-format off +/* ---------------------------------------------------------------------- + lammps - large-scale atomic/molecular massively parallel simulator + https://www.lammps.org/, sandia national laboratories + lammps development team: developers@lammps.org + + copyright (2003) sandia corporation. under the terms of contract + de-ac04-94al85000 with sandia corporation, the u.s. government retains + certain rights in this software. this software is distributed under + the gnu general public license. + + see the readme file in the top-level lammps directory. +------------------------------------------------------------------------- */ + +#include "uf3_bspline_basis3.h" + +#include "math_special.h" + +using namespace LAMMPS_NS; +using MathSpecial::cube; +using MathSpecial::square; + +// Constructor +// Initializes coefficients and knots +// [knots] needs to have length 4 +uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double coefficient) +{ + lmp = ulmp; + + double c0, c1, c2, c3; + + c0 = coefficient * + (-cube(knots[0]) / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + c1 = coefficient * + (3.0 * square(knots[0]) / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + c2 = coefficient * + (-3.0 * knots[0] / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + c3 = coefficient * + (1.0 / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + //constants.push_back(c3); + constants[0] = c0; + constants[1] = c1; + constants[2] = c2; + constants[3] = c3; + c0 = coefficient * + (square(knots[1]) * knots[4] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + square(knots[0]) * knots[2] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + + knots[0] * knots[1] * knots[3] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); + c1 = coefficient * + (-square(knots[1]) / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + 2.0 * knots[1] * knots[4] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + square(knots[0]) / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - + 2.0 * knots[0] * knots[2] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - + knots[0] * knots[1] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) - + knots[0] * knots[3] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) - + knots[1] * knots[3] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); + c2 = coefficient * + (2.0 * knots[1] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + knots[4] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + 2.0 * knots[0] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + + knots[2] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + + knots[0] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) + + knots[1] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) + + knots[3] / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); + c3 = coefficient * + (-1.0 / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + 1.0 / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - + 1.0 / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + //constants.push_back(c3); + constants[4] = c0; + constants[5] = c1; + constants[6] = c2; + constants[7] = c3; + c0 = coefficient * + (-knots[0] * square(knots[3]) / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - + knots[1] * knots[3] * knots[4] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - + knots[2] * square(knots[4]) / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); + c1 = coefficient * + (2.0 * knots[0] * knots[3] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + + square(knots[3]) / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + + knots[1] * knots[3] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + + knots[1] * knots[4] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + + knots[3] * knots[4] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + + 2.0 * knots[2] * knots[4] / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4])) + + square(knots[4]) / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); + c2 = coefficient * + (-knots[0] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - + 2.0 * knots[3] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - + knots[1] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - + knots[3] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - + knots[4] / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - + knots[2] / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4])) - + 2.0 * knots[4] / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); + c3 = coefficient * + (1.0 / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + + 1.0 / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + + 1.0 / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + //constants.push_back(c3); + constants[8] = c0; + constants[9] = c1; + constants[10] = c2; + constants[11] = c3; + c0 = coefficient * + (cube(knots[4]) / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); + c1 = coefficient * + (-3.0 * square(knots[4]) / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); + c2 = coefficient * + (3.0 * knots[4] / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); + c3 = coefficient * + (-1.0 / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + //constants.push_back(c3); + constants[12] = c0; + constants[13] = c1; + constants[14] = c2; + constants[15] = c3; +} + +uf3_bspline_basis3::~uf3_bspline_basis3() {} + +// Evaluate outer-left part of spline +double uf3_bspline_basis3::eval0(double rth, double rsq, double r) +{ + return rth * constants[3] + rsq * constants[2] + r * constants[1] + constants[0]; +} + +// Evaluate center-left part of spline +double uf3_bspline_basis3::eval1(double rth, double rsq, double r) +{ + return rth * constants[7] + rsq * constants[6] + r * constants[5] + constants[4]; +} + +// Evaluate center-right part of spline +double uf3_bspline_basis3::eval2(double rth, double rsq, double r) +{ + return rth * constants[11] + rsq * constants[10] + r * constants[9] + constants[8]; +} + +// Evaluate outer-right part of spline +double uf3_bspline_basis3::eval3(double rth, double rsq, double r) +{ + return rth * constants[15] + rsq * constants[14] + r * constants[13] + constants[12]; +} + +double uf3_bspline_basis3::memory_usage() +{ + double bytes = 0; + + bytes += (double)16*sizeof(double); + + return bytes; +} diff --git a/src/ML-UF3/uf3_bspline_basis3.h b/src/ML-UF3/uf3_bspline_basis3.h new file mode 100644 index 0000000000..70e1bbd2aa --- /dev/null +++ b/src/ML-UF3/uf3_bspline_basis3.h @@ -0,0 +1,42 @@ +// clang-format off +/* ---------------------------------------------------------------------- + lammps - large-scale atomic/molecular massively parallel simulator + https://www.lammps.org/, sandia national laboratories + lammps development team: developers@lammps.org + + copyright (2003) sandia corporation. under the terms of contract + de-ac04-94al85000 with sandia corporation, the u.s. government retains + certain rights in this software. this software is distributed under + the gnu general public license. + + see the readme file in the top-level lammps directory. +------------------------------------------------------------------------- */ + +#include "pointers.h" + +#include + +#ifndef UF3_BSPLINE_BASIS3_H +#define UF3_BSPLINE_BASIS3_H + +namespace LAMMPS_NS { + +class uf3_bspline_basis3 { + private: + LAMMPS *lmp; + //std::vector constants; + + public: + uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double coefficient); + ~uf3_bspline_basis3(); + double constants[16] = {}; + double eval0(double, double, double); + double eval1(double, double, double); + double eval2(double, double, double); + double eval3(double, double, double); + + double memory_usage(); +}; + +} // namespace LAMMPS_NS +#endif diff --git a/src/Makefile b/src/Makefile index b9f1bcbdef..4d8b02458a 100644 --- a/src/Makefile +++ b/src/Makefile @@ -74,6 +74,7 @@ PACKAGE = \ dpd-smooth \ drude \ eff \ + extra-command \ extra-compute \ extra-dump \ extra-fix \ @@ -104,6 +105,7 @@ PACKAGE = \ ml-quip \ ml-rann \ ml-snap \ + ml-uf3 \ mofff \ molfile \ netcdf \ @@ -122,6 +124,7 @@ PACKAGE = \ reaction \ reaxff \ replica \ + rheo \ rigid \ scafacos \ shock \ @@ -167,6 +170,7 @@ PACKMOST = \ dpd-smooth \ drude \ eff \ + extra-command \ extra-compute \ extra-dump \ extra-fix \ @@ -230,6 +234,7 @@ PACKLIB = \ plumed \ qmmm \ ml-quip \ + rheo \ scafacos \ machdyn \ vtk \ @@ -251,6 +256,7 @@ PACKEXT = \ netcdf \ plumed \ qmmm \ + rheo \ scafacos \ voronoi \ vtk \ diff --git a/src/OPENMP/fix_omp.cpp b/src/OPENMP/fix_omp.cpp index f7828f43ee..59f0e9d534 100644 --- a/src/OPENMP/fix_omp.cpp +++ b/src/OPENMP/fix_omp.cpp @@ -229,7 +229,13 @@ void FixOMP::init() check_hybrid = 0; \ if (force->name) { \ if ( (strcmp(force->name ## _style,"hybrid") == 0) || \ - (strcmp(force->name ## _style,"hybrid/overlay") == 0) ) \ + (strcmp(force->name ## _style,"hybrid/overlay") == 0) || \ + (strcmp(force->name ## _style,"hybrid/scaled") == 0) || \ + (strcmp(force->name ## _style,"hybrid/molecular") == 0) || \ + (strcmp(force->name ## _style,"hybrid/omp") == 0) || \ + (strcmp(force->name ## _style,"hybrid/overlay/omp") == 0) || \ + (strcmp(force->name ## _style,"hybrid/scaled/omp") == 0) || \ + (strcmp(force->name ## _style,"hybrid/molecular/omp") == 0) ) \ check_hybrid=1; \ if (force->name->suffix_flag & Suffix::OMP) { \ last_force_name = (const char *) #name; \ diff --git a/src/OPENMP/npair_skip_omp.h b/src/OPENMP/npair_skip_omp.h index 937304ad3f..ddfdb9f055 100644 --- a/src/OPENMP/npair_skip_omp.h +++ b/src/OPENMP/npair_skip_omp.h @@ -19,14 +19,12 @@ NPairStyle(skip/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/respa/omp, NPairSkipRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/size/omp, @@ -36,32 +34,27 @@ NPairStyle(skip/half/size/omp, NPairStyle(skip/size/off2on/omp, NPairSkipSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/oneside/omp, NPairSkipSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI | NP_OMP); + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | + NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/ghost/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP | NP_GHOST); NPairStyle(skip/trim/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/respa/omp, NPairSkipTrimRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/size/omp, @@ -71,20 +64,17 @@ NPairStyle(skip/trim/half/size/omp, NPairStyle(skip/trim/size/off2on/omp, NPairSkipTrimSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/size/off2on/oneside/omp, NPairSkipTrimSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | + NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/ghost/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP | NP_GHOST); // clang-format off #endif diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp index ad7f4f3995..2bf56acbbf 100644 --- a/src/PLUMED/fix_plumed.cpp +++ b/src/PLUMED/fix_plumed.cpp @@ -77,9 +77,9 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : int api_version=0; p->cmd("getApiVersion",&api_version); - if ((api_version < 5) || (api_version > 9)) + if ((api_version < 5) || (api_version > 10)) error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. " - "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x are tested and supported."); + "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x, 2.9.x are tested and supported."); #if !defined(MPI_STUBS) // If the -partition option is activated then enable @@ -205,6 +205,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : double dt=update->dt; p->cmd("setTimestep",&dt); + extscalar = 1; scalar_flag = 1; energy_global_flag = virial_global_flag = 1; thermo_energy = thermo_virial = 1; diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp index 786c48568d..7fd3ad88f7 100644 --- a/src/PYTHON/fix_python_invoke.cpp +++ b/src/PYTHON/fix_python_invoke.cpp @@ -105,6 +105,13 @@ void FixPythonInvoke::end_of_step() /* ---------------------------------------------------------------------- */ +void FixPythonInvoke::setup(int vflag) +{ + if (selected_callback == POST_FORCE) post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + void FixPythonInvoke::post_force(int vflag) { if (update->ntimestep % nevery != 0) return; diff --git a/src/PYTHON/fix_python_invoke.h b/src/PYTHON/fix_python_invoke.h index 12f463501f..09382e5780 100644 --- a/src/PYTHON/fix_python_invoke.h +++ b/src/PYTHON/fix_python_invoke.h @@ -30,6 +30,7 @@ class FixPythonInvoke : public Fix { FixPythonInvoke(class LAMMPS *, int, char **); ~FixPythonInvoke() override; int setmask() override; + void setup(int) override; void end_of_step() override; void post_force(int) override; diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index 6987732048..2e653b9226 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -55,29 +55,53 @@ void FixQEqShielded::init() neighbor->add_request(this, NeighConst::REQ_FULL); - int ntypes = atom->ntypes; + const int ntypes = atom->ntypes; memory->create(shld, ntypes + 1, ntypes + 1, "qeq:shielding"); init_shielding(); - int i; - for (i = 1; i <= ntypes; i++) { - if (gamma[i] == 0.0) error->all(FLERR, "Invalid param file for fix qeq/shielded"); + // check if valid parameters for all atom types in the fix group are provided + const int *type = atom->type; + const int *mask = atom->mask; + int tmp = 0, tmp_all = 0; + for (int i = 0; i < nlocal; ++i) { + if (mask[i] & groupbit) { + if (gamma[type[i]] == 0.0) + tmp = type[i]; + } } + MPI_Allreduce(&tmp, &tmp_all, 1, MPI_INT, MPI_MAX, world); + if (tmp_all) + error->all(FLERR, "Invalid QEq parameters for atom type {} provided", tmp_all); } /* ---------------------------------------------------------------------- */ void FixQEqShielded::extract_reax() { - Pair *pair = force->pair_match("^reax..", 0); - if (pair == nullptr) error->all(FLERR, "No pair reaxff for fix qeq/shielded"); - int tmp; + const int nlocal = atom->nlocal; + const int *mask = atom->mask; + const int *type = atom->type; + + Pair *pair = force->pair_match("^reaxff", 0); + if (pair == nullptr) error->all(FLERR, "No reaxff pair style for fix qeq/shielded"); + int tmp, tmp_all; 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/shielded could not extract params from pair reaxff"); + if ((chi == nullptr) || (eta == nullptr) || (gamma == nullptr)) + error->all(FLERR, "Fix qeq/shielded could not extract all QEq parameters from pair reaxff"); + + tmp = tmp_all = 0; + for (int i = 0; i < nlocal; ++i) { + if (mask[i] & groupbit) { + if ((chi[type[i]] == 0.0) && (eta[type[i]] == 0.0) && (gamma[type[i]] == 0.0)) + tmp = type[i]; + } + } + MPI_Allreduce(&tmp, &tmp_all, 1, MPI_INT, MPI_MAX, world); + if (tmp_all) + error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", tmp_all); } // clang-format off diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index 2c3089b5e8..7e935fd6cd 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -205,25 +205,43 @@ int FixQEqReaxFF::setmask() void FixQEqReaxFF::pertype_parameters(char *arg) { + const int nlocal = atom->nlocal; + const int *mask = atom->mask; + const int *type = atom->type; + if (utils::strmatch(arg,"^reaxff")) { reaxflag = 1; Pair *pair = force->pair_match("^reaxff",0); if (!pair) error->all(FLERR,"No reaxff pair style for fix qeq/reaxff"); - int tmp; + int tmp, tmp_all; 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/reaxff could not extract params from pair reaxff"); + if ((chi == nullptr) || (eta == nullptr) || (gamma == nullptr)) + error->all(FLERR, "Fix qeq/reaxff could not extract all QEq parameters from pair reaxff"); + tmp = tmp_all = 0; + for (int i = 0; i < nlocal; ++i) { + if (mask[i] & groupbit) { + if ((chi[type[i]] == 0.0) && (eta[type[i]] == 0.0) && (gamma[type[i]] == 0.0)) + tmp = type[i]; + } + } + MPI_Allreduce(&tmp, &tmp_all, 1, MPI_INT, MPI_MAX, world); + if (tmp_all) + error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", tmp_all); return; } else if (utils::strmatch(arg,"^reax/c")) { error->all(FLERR, "Fix qeq/reaxff keyword 'reax/c' is obsolete; please use 'reaxff'"); + } else if (platform::file_is_readable(arg)) { + ; // arg is readable file. will read below + } else { + error->all(FLERR, "Unknown fix qeq/reaxff keyword {}", arg); } reaxflag = 0; - const int ntypes = atom->ntypes; + const int ntypes = atom->ntypes; memory->create(chi,ntypes+1,"qeq/reaxff:chi"); memory->create(eta,ntypes+1,"qeq/reaxff:eta"); memory->create(gamma,ntypes+1,"qeq/reaxff:gamma"); diff --git a/src/REAXFF/fix_reaxff_bonds.cpp b/src/REAXFF/fix_reaxff_bonds.cpp index 653f207e90..a5ce478c1d 100644 --- a/src/REAXFF/fix_reaxff_bonds.cpp +++ b/src/REAXFF/fix_reaxff_bonds.cpp @@ -44,6 +44,7 @@ FixReaxFFBonds::FixReaxFFBonds(LAMMPS *lmp, int narg, char **arg) : ntypes = atom->ntypes; nmax = atom->nmax; compressed = 0; + first_flag = true; nevery = utils::inumeric(FLERR,arg[3],false,lmp); @@ -94,7 +95,10 @@ int FixReaxFFBonds::setmask() void FixReaxFFBonds::setup(int /*vflag*/) { - end_of_step(); + // only print output during setup() at the very beginning + // to avoid duplicate outputs when using multiple run statements + if (first_flag) end_of_step(); + first_flag = false; } /* ---------------------------------------------------------------------- */ diff --git a/src/REAXFF/fix_reaxff_bonds.h b/src/REAXFF/fix_reaxff_bonds.h index 2316bfe171..91ce2531bf 100644 --- a/src/REAXFF/fix_reaxff_bonds.h +++ b/src/REAXFF/fix_reaxff_bonds.h @@ -40,6 +40,7 @@ class FixReaxFFBonds : public Fix { tagint **neighid; double **abo; FILE *fp; + bool first_flag; void allocate(); void destroy(); @@ -50,7 +51,6 @@ class FixReaxFFBonds : public Fix { int nint(const double &); double memory_usage() override; - bigint nvalid, nextvalid(); struct _reax_list *lists; class PairReaxFF *reaxff; class NeighList *list; diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index 99f7510a49..b9f4f6c838 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -694,24 +694,28 @@ void *PairReaxFF::extract(const char *str, int &dim) { dim = 1; if (strcmp(str,"chi") == 0 && chi) { + chi[0] = 0.0; 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) { + eta[0] = 0.0; 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) { + gamma[0] = 0.0; 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; } if (strcmp(str,"bcut_acks2") == 0 && bcut_acks2) { + bcut_acks2[0] = 0.0; for (int i = 1; i <= atom->ntypes; i++) if (map[i] >= 0) bcut_acks2[i] = api->system->reax_param.sbp[map[i]].bcut_acks2; else bcut_acks2[i] = 0.0; diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index d9144a9489..4023f2c0b3 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -198,7 +198,7 @@ void NEB::run() if (me == 0) color = 0; else - color = 1; + color = MPI_UNDEFINED; MPI_Comm_split(uworld, color, 0, &roots); auto fixes = modify->get_fix_by_style("^neb$"); @@ -608,17 +608,20 @@ void NEB::open(char *file) void NEB::print_status() { double fnorm2 = sqrt(update->minimize->fnorm_sqr()); - double fmaxreplica; - MPI_Allreduce(&fnorm2, &fmaxreplica, 1, MPI_DOUBLE, MPI_MAX, roots); double fnorminf = update->minimize->fnorm_inf(); - double fmaxatom; - MPI_Allreduce(&fnorminf, &fmaxatom, 1, MPI_DOUBLE, MPI_MAX, roots); + double fmaxreplica = 0.0; + double fmaxatom = 0.0; - if (print_mode == VERBOSE) { - freplica = new double[nreplica]; - MPI_Allgather(&fnorm2, 1, MPI_DOUBLE, &freplica[0], 1, MPI_DOUBLE, roots); - fmaxatomInRepl = new double[nreplica]; - MPI_Allgather(&fnorminf, 1, MPI_DOUBLE, &fmaxatomInRepl[0], 1, MPI_DOUBLE, roots); + if (me == 0) { + MPI_Allreduce(&fnorm2, &fmaxreplica, 1, MPI_DOUBLE, MPI_MAX, roots); + MPI_Allreduce(&fnorminf, &fmaxatom, 1, MPI_DOUBLE, MPI_MAX, roots); + + if (print_mode == VERBOSE) { + freplica = new double[nreplica]; + MPI_Allgather(&fnorm2, 1, MPI_DOUBLE, &freplica[0], 1, MPI_DOUBLE, roots); + fmaxatomInRepl = new double[nreplica]; + MPI_Allgather(&fnorminf, 1, MPI_DOUBLE, &fmaxatomInRepl[0], 1, MPI_DOUBLE, roots); + } } double one[7]; @@ -703,7 +706,7 @@ void NEB::print_status() fflush(universe->ulogfile); } } - if (print_mode == VERBOSE) { + if ((me == 0) && (print_mode == VERBOSE)) { delete[] freplica; delete[] fmaxatomInRepl; } diff --git a/src/RHEO/Install.sh b/src/RHEO/Install.sh new file mode 100644 index 0000000000..e34ca3a555 --- /dev/null +++ b/src/RHEO/Install.sh @@ -0,0 +1,70 @@ +# Install/unInstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# some styles in RHEO have base classes in BPM + +if (test $1 = 1) then + if (test ! -e ../bond_bpm.cpp) then + echo "Must install BPM package with RHEO" + exit 1 + fi +fi + +for file in *.cpp *.h; do + action ${file} +done + +# edit 2 Makefile.package files to include/exclude package info + +if (test $1 = 1) then + + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*rheo[^ \t]* //' ../Makefile.package + sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(rheo_SYSINC) |' ../Makefile.package + sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(rheo_SYSLIB) |' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^[ \t]*include.*rheo.*$/d' ../Makefile.package.settings + # multiline form needed for BSD sed on Macs + sed -i -e '4 i \ +include ..\/..\/lib\/rheo\/Makefile.lammps +' ../Makefile.package.settings + fi + +elif (test $1 = 0) then + + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*rheo[^ \t]* //' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^[ \t]*include.*rheo.*$/d' ../Makefile.package.settings + fi + +fi diff --git a/src/RHEO/README b/src/RHEO/README new file mode 100644 index 0000000000..4b6f2a162a --- /dev/null +++ b/src/RHEO/README @@ -0,0 +1,10 @@ +RHEO or Reproducing Hydrodynamics and Elastic Objects is a package to model +multiphase fluid systems. The authors include Joel Clemmer (Sandia), Thomas +O'Connor (Carnegie Mellon), and Eric Palermo (Carnegie Mellon). + +Bond style rheo/shell, compute style rheo/property/atom, and fix style +rheo/temperature all depend on the BPM package. + +This package requires the GNU scientific library (GSL). We recommend version +2.7 or later. To build this package, one must first separately install GSL in +a location that can be found by your environment. diff --git a/src/RHEO/atom_vec_rheo.cpp b/src/RHEO/atom_vec_rheo.cpp new file mode 100644 index 0000000000..0cbebff008 --- /dev/null +++ b/src/RHEO/atom_vec_rheo.cpp @@ -0,0 +1,174 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL) +----------------------------------------------------------------------- */ + +#include "atom_vec_rheo.h" + +#include "atom.h" + +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecRHEO::AtomVecRHEO(LAMMPS *lmp) : AtomVec(lmp) +{ + molecular = Atom::ATOMIC; + mass_type = PER_TYPE; + forceclearflag = 1; + + atom->rheo_status_flag = 1; + atom->pressure_flag = 1; + atom->rho_flag = 1; + atom->viscosity_flag = 1; + + // strings with peratom variables to include in each AtomVec method + // strings cannot contain fields in corresponding AtomVec default strings + // order of fields in a string does not matter + // except: fields_data_atom & fields_data_vel must match data file + + fields_grow = {"rheo_status", "rho", "drho", "pressure", "viscosity"}; + fields_copy = {"rheo_status", "rho", "drho", "pressure", "viscosity"}; + fields_comm = {"rheo_status", "rho"}; + fields_comm_vel = {"rheo_status", "rho"}; + fields_reverse = {"drho"}; + fields_border = {"rheo_status", "rho"}; + fields_border_vel = {"rheo_status", "rho"}; + fields_exchange = {"rheo_status", "rho"}; + fields_restart = {"rheo_status", "rho"}; + fields_create = {"rheo_status", "rho", "drho", "pressure", "viscosity"}; + fields_data_atom = {"id", "type", "rheo_status", "rho", "x"}; + fields_data_vel = {"id", "v"}; + + setup_fields(); +} + +/* ---------------------------------------------------------------------- + set local copies of all grow ptrs used by this class, except defaults + needed in replicate when 2 atom classes exist and it calls pack_restart() +------------------------------------------------------------------------- */ + +void AtomVecRHEO::grow_pointers() +{ + rheo_status = atom->rheo_status; + pressure = atom->pressure; + rho = atom->rho; + drho = atom->drho; + viscosity = atom->viscosity; +} + +/* ---------------------------------------------------------------------- + clear extra forces starting at atom N + nbytes = # of bytes to clear for a per-atom vector +------------------------------------------------------------------------- */ + +void AtomVecRHEO::force_clear(int n, size_t nbytes) +{ + memset(&drho[n], 0, nbytes); +} + +/* ---------------------------------------------------------------------- + initialize non-zero atom quantities +------------------------------------------------------------------------- */ + +void AtomVecRHEO::create_atom_post(int ilocal) +{ + rho[ilocal] = 1.0; +} + +/* ---------------------------------------------------------------------- + modify what AtomVec::data_atom() just unpacked + or initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecRHEO::data_atom_post(int ilocal) +{ + drho[ilocal] = 0.0; + pressure[ilocal] = 0.0; + viscosity[ilocal] = 0.0; +} + +/* ---------------------------------------------------------------------- + assign an index to named atom property and return index + return -1 if name is unknown to this atom style +------------------------------------------------------------------------- */ + +int AtomVecRHEO::property_atom(const std::string &name) +{ + if (name == "rheo_status") return 0; + if (name == "pressure") return 1; + if (name == "rho") return 2; + if (name == "drho") return 3; + if (name == "viscosity") return 4; + return -1; +} + +/* ---------------------------------------------------------------------- + pack per-atom data into buf for ComputePropertyAtom + index maps to data specific to this atom style +------------------------------------------------------------------------- */ + +void AtomVecRHEO::pack_property_atom(int index, double *buf, int nvalues, int groupbit) +{ + int *mask = atom->mask; + int nlocal = atom->nlocal; + int n = 0; + + if (index == 0) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = rheo_status[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } else if (index == 1) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = pressure[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } else if (index == 2) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = rho[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } else if (index == 3) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = drho[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } else if (index == 4) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = viscosity[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } +} diff --git a/src/RHEO/atom_vec_rheo.h b/src/RHEO/atom_vec_rheo.h new file mode 100644 index 0000000000..8eaa01f7be --- /dev/null +++ b/src/RHEO/atom_vec_rheo.h @@ -0,0 +1,46 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS +// clang-format off +AtomStyle(rheo,AtomVecRHEO); +// clang-format on +#else + +#ifndef LMP_ATOM_VEC_RHEO_H +#define LMP_ATOM_VEC_RHEO_H + +#include "atom_vec.h" + +namespace LAMMPS_NS { + +class AtomVecRHEO : virtual public AtomVec { + public: + AtomVecRHEO(class LAMMPS *); + + void grow_pointers() override; + void force_clear(int, size_t) override; + void create_atom_post(int) override; + void data_atom_post(int) override; + int property_atom(const std::string &) override; + void pack_property_atom(int, double *, int, int) override; + + private: + int *rheo_status; + double *pressure, *rho, *drho, *viscosity; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/atom_vec_rheo_thermal.cpp b/src/RHEO/atom_vec_rheo_thermal.cpp new file mode 100644 index 0000000000..426c059570 --- /dev/null +++ b/src/RHEO/atom_vec_rheo_thermal.cpp @@ -0,0 +1,222 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL) +----------------------------------------------------------------------- */ + +#include "atom_vec_rheo_thermal.h" + +#include "atom.h" + +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecRHEOThermal::AtomVecRHEOThermal(LAMMPS *lmp) : AtomVec(lmp) +{ + molecular = Atom::ATOMIC; + mass_type = PER_TYPE; + forceclearflag = 1; + + atom->rheo_status_flag = 1; + atom->conductivity_flag = 1; + atom->temperature_flag = 1; + atom->esph_flag = 1; + atom->heatflow_flag = 1; + atom->pressure_flag = 1; + atom->rho_flag = 1; + atom->viscosity_flag = 1; + + // strings with peratom variables to include in each AtomVec method + // strings cannot contain fields in corresponding AtomVec default strings + // order of fields in a string does not matter + // except: fields_data_atom & fields_data_vel must match data file + + fields_grow = {"rheo_status", "rho", "drho", "temperature", "esph", "heatflow", "conductivity", "pressure", "viscosity"}; + fields_copy = {"rheo_status", "rho", "drho", "temperature", "esph", "heatflow", "conductivity", "pressure", "viscosity"}; + fields_comm = {"rheo_status", "rho", "esph"}; + fields_comm_vel = {"rheo_status", "rho", "esph"}; + fields_reverse = {"drho", "heatflow"}; + fields_border = {"rheo_status", "rho", "esph"}; + fields_border_vel = {"rheo_status", "rho", "esph"}; + fields_exchange = {"rheo_status", "rho", "esph"}; + fields_restart = {"rheo_status", "rho", "esph"}; + fields_create = {"rheo_status", "rho", "drho", "temperature", "esph", "heatflow", "conductivity", "pressure", "viscosity"}; + fields_data_atom = {"id", "type", "rheo_status", "rho", "esph", "x"}; + fields_data_vel = {"id", "v"}; + + setup_fields(); +} + +/* ---------------------------------------------------------------------- + set local copies of all grow ptrs used by this class, except defaults + needed in replicate when 2 atom classes exist and it calls pack_restart() +------------------------------------------------------------------------- */ + +void AtomVecRHEOThermal::grow_pointers() +{ + rheo_status = atom->rheo_status; + conductivity = atom->conductivity; + temperature = atom->temperature; + esph = atom->esph; + heatflow = atom->heatflow; + pressure = atom->pressure; + rho = atom->rho; + drho = atom->drho; + viscosity = atom->viscosity; +} + +/* ---------------------------------------------------------------------- + clear extra forces starting at atom N + nbytes = # of bytes to clear for a per-atom vector +------------------------------------------------------------------------- */ + +void AtomVecRHEOThermal::force_clear(int n, size_t nbytes) +{ + memset(&drho[n], 0, nbytes); + memset(&heatflow[n], 0, nbytes); +} + +/* ---------------------------------------------------------------------- + initialize non-zero atom quantities +------------------------------------------------------------------------- */ + +void AtomVecRHEOThermal::create_atom_post(int ilocal) +{ + rho[ilocal] = 1.0; +} + +/* ---------------------------------------------------------------------- + modify what AtomVec::data_atom() just unpacked + or initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecRHEOThermal::data_atom_post(int ilocal) +{ + drho[ilocal] = 0.0; + heatflow[ilocal] = 0.0; + temperature[ilocal] = 0.0; + pressure[ilocal] = 0.0; + viscosity[ilocal] = 0.0; + conductivity[ilocal] = 0.0; +} + +/* ---------------------------------------------------------------------- + assign an index to named atom property and return index + return -1 if name is unknown to this atom style +------------------------------------------------------------------------- */ + +int AtomVecRHEOThermal::property_atom(const std::string &name) +{ + if (name == "rheo_status") return 0; + if (name == "rho") return 1; + if (name == "drho") return 2; + if (name == "temperature") return 3; + if (name == "esph") return 4; + if (name == "heatflow") return 5; + if (name == "conductivity") return 6; + if (name == "pressure") return 7; + if (name == "viscosity") return 8; + return -1; +} + +/* ---------------------------------------------------------------------- + pack per-atom data into buf for ComputePropertyAtom + index maps to data specific to this atom style +------------------------------------------------------------------------- */ + +void AtomVecRHEOThermal::pack_property_atom(int index, double *buf, int nvalues, int groupbit) +{ + int *mask = atom->mask; + int nlocal = atom->nlocal; + int n = 0; + + if (index == 0) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = rheo_status[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } else if (index == 1) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = rho[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } else if (index == 2) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = drho[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } else if (index == 3) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = temperature[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } else if (index == 4) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = esph[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } else if (index == 5) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = heatflow[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } else if (index == 6) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = conductivity[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } else if (index == 7) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = pressure[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } else if (index == 8) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) + buf[n] = viscosity[i]; + else + buf[n] = 0.0; + n += nvalues; + } + } +} diff --git a/src/RHEO/atom_vec_rheo_thermal.h b/src/RHEO/atom_vec_rheo_thermal.h new file mode 100644 index 0000000000..eaf944ca96 --- /dev/null +++ b/src/RHEO/atom_vec_rheo_thermal.h @@ -0,0 +1,47 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS +// clang-format off +AtomStyle(rheo/thermal,AtomVecRHEOThermal); +// clang-format on +#else + +#ifndef LMP_ATOM_VEC_RHEO_THERMAL_H +#define LMP_ATOM_VEC_RHEO_THERMAL_H + +#include "atom_vec.h" + +namespace LAMMPS_NS { + +class AtomVecRHEOThermal : virtual public AtomVec { + public: + AtomVecRHEOThermal(class LAMMPS *); + + void grow_pointers() override; + void force_clear(int, size_t) override; + void create_atom_post(int) override; + void data_atom_post(int) override; + int property_atom(const std::string &) override; + void pack_property_atom(int, double *, int, int) override; + + private: + int *rheo_status; + double *conductivity, *temperature, *heatflow, *esph; + double *pressure, *rho, *drho, *viscosity; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/bond_rheo_shell.cpp b/src/RHEO/bond_rheo_shell.cpp new file mode 100644 index 0000000000..258d047086 --- /dev/null +++ b/src/RHEO/bond_rheo_shell.cpp @@ -0,0 +1,591 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL) +----------------------------------------------------------------------- */ + +#include "bond_rheo_shell.h" + +#include "atom.h" +#include "comm.h" +#include "compute_rheo_surface.h" +#include "domain.h" +#include "error.h" +#include "fix_bond_history.h" +#include "fix_rheo.h" +#include "fix_rheo_oxidation.h" +#include "fix_store_local.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neighbor.h" +#include "update.h" + +#include +#include + +#define EPSILON 1e-10 + +using namespace LAMMPS_NS; +using namespace RHEO_NS; + +/* ---------------------------------------------------------------------- */ + +BondRHEOShell::BondRHEOShell(LAMMPS *_lmp) : + BondBPM(_lmp), compute_surface(nullptr), k(nullptr), ecrit(nullptr), gamma(nullptr) +{ + partial_flag = 1; + comm_reverse = 1; + + nhistory = 2; + update_flag = 1; + id_fix_bond_history = utils::strdup("HISTORY_RHEO_SHELL"); + ignore_special_flag = 1; + + tform = -1; + + single_extra = 1; + svector = new double[1]; + + // For nbond, create an instance of fix property atom + // Need restarts + exchanging with neighbors since it needs to persist + // between timesteps (fix property atom will handle callbacks) + + int tmp1, tmp2; + index_nb = atom->find_custom("shell_nbond", tmp1, tmp2); + if (index_nb == -1) { + id_fix = utils::strdup("bond_rheo_shell_fix_property_atom"); + modify->add_fix(fmt::format("{} all property/atom i_shell_nbond", id_fix)); + index_nb = atom->find_custom("shell_nbond", tmp1, tmp2); + } + nbond = atom->ivector[index_nb]; + + //Store non-persistent per atom quantities, intermediate + + nmax_store = atom->nmax; + memory->create(dbond, nmax_store, "rheo/react:dbond"); +} + +/* ---------------------------------------------------------------------- */ + +BondRHEOShell::~BondRHEOShell() +{ + if (modify->nfix) modify->delete_fix(id_fix); + delete[] id_fix; + delete[] svector; + + if (allocated) { + memory->destroy(setflag); + memory->destroy(k); + memory->destroy(ecrit); + memory->destroy(gamma); + } + + memory->destroy(dbond); +} + +/* ---------------------------------------------------------------------- + Store data for a single bond - if bond added after LAMMPS init (e.g. pour) +------------------------------------------------------------------------- */ + +double BondRHEOShell::store_bond(int n, int i, int j) +{ + double **bondstore = fix_bond_history->bondstore; + tagint *tag = atom->tag; + + bondstore[n][0] = 0.0; + bondstore[n][1] = 0.0; + + if (i < atom->nlocal) { + for (int m = 0; m < atom->num_bond[i]; m++) { + if (atom->bond_atom[i][m] == tag[j]) { + fix_bond_history->update_atom_value(i, m, 0, 0.0); + fix_bond_history->update_atom_value(i, m, 1, 0.0); + } + } + } + + if (j < atom->nlocal) { + for (int m = 0; m < atom->num_bond[j]; m++) { + if (atom->bond_atom[j][m] == tag[i]) { + fix_bond_history->update_atom_value(j, m, 0, 0.0); + fix_bond_history->update_atom_value(j, m, 1, 0.0); + } + } + } + + return 0.0; +} + +/* ---------------------------------------------------------------------- + Store data for all bonds called once +------------------------------------------------------------------------- */ + +void BondRHEOShell::store_data() +{ + int i, j, m, type; + int **bond_type = atom->bond_type; + + for (i = 0; i < atom->nlocal; i++) { + for (m = 0; m < atom->num_bond[i]; m++) { + type = bond_type[i][m]; + + //Skip if bond was turned off + if (type < 0) continue; + + // map to find index n + j = atom->map(atom->bond_atom[i][m]); + if (j == -1) error->one(FLERR, "Atom missing in BPM bond"); + + fix_bond_history->update_atom_value(i, m, 0, 0.0); + fix_bond_history->update_atom_value(i, m, 1, 0.0); + } + } + + fix_bond_history->post_neighbor(); +} + +/* ---------------------------------------------------------------------- */ + +void BondRHEOShell::compute(int eflag, int vflag) +{ + if (!fix_bond_history->stored_flag) { + fix_bond_history->stored_flag = true; + store_data(); + } + + if (hybrid_flag) + fix_bond_history->compress_history(); + + int i1, i2, itmp, n, type; + double delx, dely, delz, delvx, delvy, delvz; + double e, rsq, r, r0, rinv, dr, fbond, dot, t; + double dt = update->dt; + + ev_init(eflag, vflag); + + double *rsurface = compute_surface->rsurface; + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + tagint *tag = atom->tag; + int *status = atom->rheo_status; + int **bondlist = neighbor->bondlist; + int nbondlist = neighbor->nbondlist; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + double **bondstore = fix_bond_history->bondstore; + + if (atom->nmax > nmax_store){ + nmax_store = atom->nmax; + memory->destroy(dbond); + memory->create(dbond, nmax_store, "rheo/shell:dbond"); + } + + size_t nbytes = nmax_store * sizeof(int); + memset(&dbond[0], 0, nbytes); + + for (n = 0; n < nbondlist; n++) { + // skip bond if already broken + if (bondlist[n][2] <= 0) continue; + + i1 = bondlist[n][0]; + i2 = bondlist[n][1]; + type = bondlist[n][2]; + r0 = bondstore[n][0]; + t = bondstore[n][1]; + + // Ensure pair is always ordered to ensure numerical operations + // are identical to minimize the possibility that a bond straddling + // an mpi grid (newton off) doesn't break on one proc but not the other + if (tag[i2] < tag[i1]) { + itmp = i1; + i1 = i2; + i2 = itmp; + } + + delx = x[i1][0] - x[i2][0]; + dely = x[i1][1] - x[i2][1]; + delz = x[i1][2] - x[i2][2]; + rsq = delx * delx + dely * dely + delz * delz; + r = sqrt(rsq); + + // If bond hasn't been set - zero data + if (t < EPSILON || std::isnan(t)) + t = store_bond(n, i1, i2); + + delx = x[i1][0] - x[i2][0]; + dely = x[i1][1] - x[i2][1]; + delz = x[i1][2] - x[i2][2]; + + rsq = delx * delx + dely * dely + delz * delz; + r = sqrt(rsq); + + // Bond has not yet formed, check if in range + update timer + if (t < tform) { + + // Check if eligible + if (r > rmax || rsurface[i1] > rsurf || rsurface[i2] > rsurf) { + bondlist[n][2] = 0; + process_ineligibility(i1, i2); + continue; + } + + // Check ellapsed time + t += dt; + bondstore[n][1] = t; + if (t >= tform) { + bondstore[n][0] = r; + r0 = r; + if (newton_bond || i1 < nlocal) dbond[i1]++; + if (newton_bond || i2 < nlocal) dbond[i2]++; + } else { + continue; + } + } + + e = (r - r0) / r0; + if (fabs(e) > ecrit[type]) { + bondlist[n][2] = 0; + process_broken(i1, i2); + if (newton_bond || i1 < nlocal) dbond[i1]--; + if (newton_bond || i2 < nlocal) dbond[i2]--; + continue; + } + + rinv = 1.0 / r; + dr = r - r0; + fbond = 2 * k[type] * (-dr + dr * dr * dr / (r0 * r0 * ecrit[type] * ecrit[type])); + + delvx = v[i1][0] - v[i2][0]; + delvy = v[i1][1] - v[i2][1]; + delvz = v[i1][2] - v[i2][2]; + dot = delx * delvx + dely * delvy + delz * delvz; + fbond -= gamma[type] * dot * rinv; + fbond *= rinv; + + if (newton_bond || i1 < nlocal) { + f[i1][0] += delx * fbond; + f[i1][1] += dely * fbond; + f[i1][2] += delz * fbond; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] -= delx * fbond; + f[i2][1] -= dely * fbond; + f[i2][2] -= delz * fbond; + } + + if (evflag) ev_tally(i1, i2, nlocal, newton_bond, 0.0, fbond, delx, dely, delz); + } + + // Communicate changes in nbond + if (newton_bond) comm->reverse_comm(this); + + for(int i = 0; i < nlocal; i++) { + nbond[i] += dbond[i]; + + // If it has bonds, no shifting + if (nbond[i] != 0) status[i] |= STATUS_NO_SHIFT; + } + + if (hybrid_flag) + fix_bond_history->uncompress_history(); +} + +/* ---------------------------------------------------------------------- */ + +void BondRHEOShell::allocate() +{ + allocated = 1; + const int np1 = atom->nbondtypes + 1; + + memory->create(k, np1, "bond:k"); + memory->create(ecrit, np1, "bond:ecrit"); + memory->create(gamma, np1, "bond:gamma"); + + memory->create(setflag, np1, "bond:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more types +------------------------------------------------------------------------- */ + +void BondRHEOShell::coeff(int narg, char **arg) +{ + if (narg != 4) error->all(FLERR, "Incorrect args for bond coefficients"); + if (!allocated) allocate(); + + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); + + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + double ecrit_one = utils::numeric(FLERR, arg[2], false, lmp); + double gamma_one = utils::numeric(FLERR, arg[3], false, lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + k[i] = k_one; + ecrit[i] = ecrit_one; + gamma[i] = gamma_one; + setflag[i] = 1; + count++; + + if (1.0 + ecrit[i] > max_stretch) max_stretch = 1.0 + ecrit[i]; + } + + if (count == 0) error->all(FLERR, "Incorrect args for bond coefficients"); +} + +/* ---------------------------------------------------------------------- + check for correct settings and create fix +------------------------------------------------------------------------- */ + +void BondRHEOShell::init_style() +{ + BondBPM::init_style(); + + if (comm->ghost_velocity == 0) + error->all(FLERR, "Bond rheo/shell requires ghost atoms store velocity"); + + auto fixes = modify->get_fix_by_style("^rheo$"); + if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use bond rheo/shell"); + class FixRHEO *fix_rheo = dynamic_cast(fixes[0]); + + if (!fix_rheo->surface_flag) error->all(FLERR, + "Bond rheo/shell requires surface calculation in fix rheo"); + compute_surface = fix_rheo->compute_surface; + + fixes = modify->get_fix_by_style("^rheo/oxidation$"); + if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo/oxidation to use bond rheo/shell"); + class FixRHEOOxidation *fix_rheo_oxidation = dynamic_cast(fixes[0]); + + rsurf = fix_rheo_oxidation->rsurf; + rmax = fix_rheo_oxidation->cut; +} + +/* ---------------------------------------------------------------------- */ + +void BondRHEOShell::settings(int narg, char **arg) +{ + BondBPM::settings(narg, arg); + + int iarg; + for (std::size_t i = 0; i < leftover_iarg.size(); i++) { + iarg = leftover_iarg[i]; + if (strcmp(arg[iarg], "t/form") == 0) { + if (iarg + 1 > narg) utils::missing_cmd_args(FLERR, "bond rheo/shell t/form", error); + tform = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + i += 1; + } else { + error->all(FLERR, "Illegal bond rheo/shell command, invalid argument {}", arg[iarg]); + } + } + + if (tform < 0.0) + error->all(FLERR, "Illegal bond rheo/shell command, must specify positive formation time"); +} + + +/* ---------------------------------------------------------------------- + used to check bond communiction cutoff - not perfect, estimates based on local-local only +------------------------------------------------------------------------- */ + +double BondRHEOShell::equilibrium_distance(int /*i*/) +{ + // Divide out heuristic prefactor added in comm class + return max_stretch * rmax / 1.5; +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void BondRHEOShell::write_restart(FILE *fp) +{ + BondBPM::write_restart(fp); + write_restart_settings(fp); + + fwrite(&k[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&ecrit[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&gamma[1], sizeof(double), atom->nbondtypes, fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void BondRHEOShell::read_restart(FILE *fp) +{ + BondBPM::read_restart(fp); + read_restart_settings(fp); + allocate(); + + if (comm->me == 0) { + utils::sfread(FLERR, &k[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &ecrit[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &gamma[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + } + MPI_Bcast(&k[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&ecrit[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&gamma[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + + for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file + ------------------------------------------------------------------------- */ + +void BondRHEOShell::write_restart_settings(FILE *fp) +{ + fwrite(&tform, sizeof(double), 1, fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts + ------------------------------------------------------------------------- */ + +void BondRHEOShell::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + utils::sfread(FLERR, &tform, sizeof(double), 1, fp, nullptr, error); + } + MPI_Bcast(&tform, 1, MPI_DOUBLE, 0, world); +} + + +/* ---------------------------------------------------------------------- */ + +int BondRHEOShell::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++] = dbond[i]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void BondRHEOShell::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i, j, m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + dbond[j] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +double BondRHEOShell::single(int type, double rsq, int i, int j, double &fforce) +{ + if (type <= 0) return 0.0; + + double r0, t; + for (int n = 0; n < atom->num_bond[i]; n++) { + if (atom->bond_atom[i][n] == atom->tag[j]) { + r0 = fix_bond_history->get_atom_value(i, n, 0); + t = fix_bond_history->get_atom_value(i, n, 1); + } + } + + svector[1] = t; + if (t < tform) return 0.0; + + double r = sqrt(rsq); + double rinv = 1.0 / r; + double dr = r0 - r; + fforce = 2 * k[type] * (dr + dr * dr * dr / (r0 * r0 * ecrit[type] * ecrit[type])); + + double **x = atom->x; + double **v = atom->v; + double delx = x[i][0] - x[j][0]; + double dely = x[i][1] - x[j][1]; + double delz = x[i][2] - x[j][2]; + double delvx = v[i][0] - v[j][0]; + double delvy = v[i][1] - v[j][1]; + double delvz = v[i][2] - v[j][2]; + double dot = delx * delvx + dely * delvy + delz * delvz; + fforce -= gamma[type] * dot * rinv; + fforce *= rinv; + + // set single_extra quantities + + svector[0] = r0; + + return 0.0; +} + +/* ---------------------------------------------------------------------- + Similar to BondBPM->process_broken(), but don't send to FixStoreLocal + ------------------------------------------------------------------------- */ + +void BondRHEOShell::process_ineligibility(int i, int j) +{ + // Manually search and remove from atom arrays + int m, n; + int nlocal = atom->nlocal; + + tagint *tag = atom->tag; + tagint **bond_atom = atom->bond_atom; + int **bond_type = atom->bond_type; + int *num_bond = atom->num_bond; + + if (i < nlocal) { + for (m = 0; m < num_bond[i]; m++) { + if (bond_atom[i][m] == tag[j] && setflag[bond_type[i][m]]) { + bond_type[i][m] = 0; + n = num_bond[i]; + bond_type[i][m] = bond_type[i][n - 1]; + bond_atom[i][m] = bond_atom[i][n - 1]; + for (auto &ihistory: histories) { + auto fix_bond_history2 = dynamic_cast (ihistory); + fix_bond_history2->shift_history(i, m, n - 1); + fix_bond_history2->delete_history(i, n - 1); + } + num_bond[i]--; + break; + } + } + } + + if (j < nlocal) { + for (m = 0; m < num_bond[j]; m++) { + if (bond_atom[j][m] == tag[i] && setflag[bond_type[j][m]]) { + bond_type[j][m] = 0; + n = num_bond[j]; + bond_type[j][m] = bond_type[j][n - 1]; + bond_atom[j][m] = bond_atom[j][n - 1]; + for (auto &ihistory: histories) { + auto fix_bond_history2 = dynamic_cast (ihistory); + fix_bond_history2->shift_history(j, m, n - 1); + fix_bond_history2->delete_history(j, n - 1); + } + num_bond[j]--; + break; + } + } + } +} diff --git a/src/RHEO/bond_rheo_shell.h b/src/RHEO/bond_rheo_shell.h new file mode 100644 index 0000000000..828f693ea3 --- /dev/null +++ b/src/RHEO/bond_rheo_shell.h @@ -0,0 +1,63 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef BOND_CLASS +// clang-format off +BondStyle(rheo/shell,BondRHEOShell); +// clang-format on +#else + +#ifndef LMP_BOND_RHEO_SHELL_H +#define LMP_BOND_RHEO_SHELL_H + +#include "bond_bpm.h" + +namespace LAMMPS_NS { + +class BondRHEOShell : public BondBPM { + public: + BondRHEOShell(class LAMMPS *); + ~BondRHEOShell() override; + void compute(int, int) override; + void coeff(int, char **) override; + void init_style() override; + void settings(int, char **) override; + double equilibrium_distance(int) override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + double single(int, double, int, int, double &) override; + + protected: + double *k, *ecrit, *gamma; + double tform, rmax, rsurf; + + int *dbond, *nbond; + int index_nb, nmax_store; + char *id_fix; + + class ComputeRHEOSurface *compute_surface; + + void process_ineligibility(int, int); + void allocate(); + void store_data(); + double store_bond(int, int, int); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/compute_rheo_grad.cpp b/src/RHEO/compute_rheo_grad.cpp new file mode 100644 index 0000000000..cdf90e1dc5 --- /dev/null +++ b/src/RHEO/compute_rheo_grad.cpp @@ -0,0 +1,506 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL), Thomas O'Connor (CMU) +----------------------------------------------------------------------- */ + +#include "compute_rheo_grad.h" + +#include "atom.h" +#include "comm.h" +#include "compute_rheo_kernel.h" +#include "compute_rheo_interface.h" +#include "domain.h" +#include "error.h" +#include "fix_rheo.h" +#include "force.h" +#include "memory.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; +using namespace RHEO_NS; + +enum{COMMGRAD, COMMFIELD}; + +/* ---------------------------------------------------------------------- */ + +ComputeRHEOGrad::ComputeRHEOGrad(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), fix_rheo(nullptr), list(nullptr), rho0(nullptr), compute_interface(nullptr), compute_kernel(nullptr), + gradv(nullptr), gradr(nullptr), grade(nullptr), gradn(nullptr) +{ + if (narg < 4) error->all(FLERR,"Illegal compute rheo/grad command"); + + velocity_flag = energy_flag = rho_flag = eta_flag = 0; + for (int iarg = 3; iarg < narg; iarg++) { + if (strcmp(arg[iarg], "velocity") == 0) velocity_flag = 1; + else if (strcmp(arg[iarg], "rho") == 0) rho_flag = 1; + else if (strcmp(arg[iarg], "energy") == 0) energy_flag = 1; + else if (strcmp(arg[iarg], "viscosity") == 0) eta_flag = 1; + else error->all(FLERR, "Illegal compute rheo/grad command, {}", arg[iarg]); + } + + ncomm_grad = 0; + ncomm_field = 0; + comm_reverse = 0; + + int dim = domain->dimension; + if (velocity_flag) { + ncomm_grad += dim * dim; + ncomm_field += dim; + comm_reverse += dim * dim; + } + + if (rho_flag) { + ncomm_grad += dim; + ncomm_field += 1; + comm_reverse += dim; + } + + if (energy_flag) { + ncomm_grad += dim; + ncomm_field += 1; + comm_reverse += dim; + } + + if (eta_flag) { + ncomm_grad += dim; + comm_reverse += dim; + } + + comm_forward = ncomm_grad; + + nmax_store = 0; + grow_arrays(atom->nmax); + +} + +/* ---------------------------------------------------------------------- */ + +ComputeRHEOGrad::~ComputeRHEOGrad() +{ + memory->destroy(gradv); + memory->destroy(gradr); + memory->destroy(grade); + memory->destroy(gradn); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOGrad::init() +{ + cut = fix_rheo->cut; + cutsq = cut * cut; + rho0 = fix_rheo->rho0; + interface_flag = fix_rheo->interface_flag; + compute_kernel = fix_rheo->compute_kernel; + compute_interface = fix_rheo->compute_interface; + + remap_v_flag = domain->deform_vremap; + + neighbor->add_request(this, NeighConst::REQ_DEFAULT); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOGrad::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOGrad::compute_peratom() +{ + int i, j, k, ii, jj, jnum, itype, jtype, a, b, fluidi, fluidj; + double xtmp, ytmp, ztmp, delx, dely, delz; + double rsq, imass, jmass; + double rhoi, rhoj, Voli, Volj, drho, de, deta; + double vi[3], vj[3], vij[3]; + double wp, *dWij, *dWji; + + int inum, *ilist, *numneigh, **firstneigh; + int *jlist; + int nlocal = atom->nlocal; + + double **x = atom->x; + double **v = atom->v; + double *rho = atom->rho; + double *energy = atom->esph; + double *viscosity = atom->viscosity; + int *status = atom->rheo_status; + int *type = atom->type; + double *mass = atom->mass; + int newton = force->newton; + int dim = domain->dimension; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // initialize arrays + if (atom->nmax > nmax_store) grow_arrays(atom->nmax); + + for (i = 0; i < nmax_store; i++) { + if (velocity_flag) { + for (k = 0; k < dim * dim; k++) + gradv[i][k] = 0.0; + } + if (rho_flag) { + for (k = 0; k < dim; k++) + gradr[i][k] = 0.0; + } + if (energy_flag) { + for (k = 0; k < dim; k++) + grade[i][k] = 0.0; + } + if (eta_flag) { + for (k = 0; k < dim; k++) + gradn[i][k] = 0.0; + } + } + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + fluidi = !(status[i] & PHASECHECK); + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + jtype = type[j]; + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + + if (rsq < cutsq) { + fluidj = !(status[j] & PHASECHECK); + + rhoi = rho[i]; + rhoj = rho[j]; + + vi[0] = v[i][0]; + vi[1] = v[i][1]; + vi[2] = v[i][2]; + + vj[0] = v[j][0]; + vj[1] = v[j][1]; + vj[2] = v[j][2]; + + // Add corrections for walls + if (interface_flag) { + if (fluidi && (!fluidj)) { + compute_interface->correct_v(vj, vi, j, i); + rhoj = compute_interface->correct_rho(j, i); + } else if ((!fluidi) && fluidj) { + compute_interface->correct_v(vi, vj, i, j); + rhoi = compute_interface->correct_rho(i, j); + } else if ((!fluidi) && (!fluidj)) { + rhoi = rho0[itype]; + rhoj = rho0[jtype]; + } + } + + Voli = mass[itype] / rhoi; + Volj = mass[jtype] / rhoj; + + vij[0] = vi[0] - vj[0]; + vij[1] = vi[1] - vj[1]; + vij[2] = vi[2] - vj[2]; + + if (rho_flag) drho = rhoi - rhoj; + if (energy_flag) de = energy[i] - energy[j]; + if (eta_flag) deta = viscosity[i] - viscosity[j]; + + wp = compute_kernel->calc_dw(i, j, delx, dely, delz, sqrt(rsq)); + dWij = compute_kernel->dWij; + dWji = compute_kernel->dWji; + + for (a = 0; a < dim; a++) { + for (b = 0; b < dim; b++) { + if (velocity_flag) // uxx uxy uxz uyx uyy uyz uzx uzy uzz + gradv[i][a * dim + b] -= vij[a] * Volj * dWij[b]; + } + + if (rho_flag) // P,x P,y P,z + gradr[i][a] -= drho * Volj * dWij[a]; + + if (energy_flag) // e,x e,y e,z + grade[i][a] -= de * Volj * dWij[a]; + + if (eta_flag) // n,x n,y n,z + gradn[i][a] -= deta * Volj * dWij[a]; + } + + if (newton || j < nlocal) { + for (a = 0; a < dim; a++) { + for (b = 0; b < dim; b++) { + if (velocity_flag) // uxx uxy uxz uyx uyy uyz uzx uzy uzz + gradv[j][a * dim + b] += vij[a] * Voli * dWji[b]; + } + + if (rho_flag) // P,x P,y P,z + gradr[j][a] += drho * Voli * dWji[a]; + + if (energy_flag) // e,x e,y e,z + grade[j][a] += de * Voli * dWji[a]; + + if (eta_flag) // n,x n,y n,z + gradn[j][a] += deta * Voli * dWji[a]; + } + } + } + } + } + + if (newton) comm->reverse_comm(this); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOGrad::forward_gradients() +{ + comm_stage = COMMGRAD; + comm_forward = ncomm_grad; + comm->forward_comm(this); +} + + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOGrad::forward_fields() +{ + comm_stage = COMMFIELD; + comm_forward = ncomm_field; + comm->forward_comm(this); +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRHEOGrad::pack_forward_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,k,m; + int *mask = atom->mask; + double *rho = atom->rho; + double *energy = atom->esph; + double **v = atom->v; + int dim = domain->dimension; + double *h_rate = domain->h_rate; + int deform_groupbit = domain->deform_groupbit; + double dv[3]; + + if (remap_v_flag) { + dv[0] = pbc[0] * h_rate[0] + pbc[5] * h_rate[5] + pbc[4] * h_rate[4]; + dv[1] = pbc[1] * h_rate[1] + pbc[3] * h_rate[3]; + dv[2] = pbc[2] * h_rate[2]; + } + + m = 0; + + for (i = 0; i < n; i++) { + j = list[i]; + if (comm_stage == COMMGRAD) { + + if (velocity_flag) + for (k = 0; k < dim * dim; k++) + buf[m++] = gradv[j][k]; + + if (rho_flag) + for (k = 0; k < dim; k++) + buf[m++] = gradr[j][k]; + + if (energy_flag) + for (k = 0; k < dim; k++) + buf[m++] = grade[j][k]; + + if (eta_flag) + for (k = 0; k < dim; k++) + buf[m++] = gradn[j][k]; + + } else if (comm_stage == COMMFIELD) { + + if (velocity_flag) { + if (remap_v_flag && pbc_flag && (mask[j] & deform_groupbit)) { + for (k = 0; k < dim; k++) + buf[m++] = v[j][k] + dv[k]; + } else { + for (k = 0; k < dim; k++) + buf[m++] = v[j][k]; + } + } + + if (rho_flag) + buf[m++] = rho[j]; + + if (energy_flag) + buf[m++] = energy[j]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOGrad::unpack_forward_comm(int n, int first, double *buf) +{ + int i, k, m, last; + double *rho = atom->rho; + double *energy = atom->esph; double **v = atom->v; + int dim = domain->dimension; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (comm_stage == COMMGRAD) { + if (velocity_flag) + for (k = 0; k < dim * dim; k++) + gradv[i][k] = buf[m++]; + + if (rho_flag) + for (k = 0; k < dim; k++) + gradr[i][k] = buf[m++]; + + if (energy_flag) + for (k = 0; k < dim; k++) + grade[i][k] = buf[m++]; + + if (eta_flag) + for (k = 0; k < dim; k++) + gradn[i][k] = buf[m++]; + + } else if (comm_stage == COMMFIELD) { + if (velocity_flag) + for (k = 0; k < dim; k++) + v[i][k] = buf[m++]; + + if (rho_flag) + rho[i] = buf[m++]; + + if (energy_flag) + energy[i] = buf[m++]; + } + } +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRHEOGrad::pack_reverse_comm(int n, int first, double *buf) +{ + int i,k,m,last; + int dim = domain->dimension; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (velocity_flag) + for (k = 0; k < dim * dim; k++) + buf[m++] = gradv[i][k]; + + if (rho_flag) + for (k = 0; k < dim; k++) + buf[m++] = gradr[i][k]; + + if (energy_flag) + for (k = 0; k < dim; k++) + buf[m++] = grade[i][k]; + + if (eta_flag) + for (k = 0; k < dim; k++) + buf[m++] = gradn[i][k]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOGrad::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,k,j,m; + int dim = domain->dimension; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + if (velocity_flag) + for (k = 0; k < dim * dim; k++) + gradv[j][k] += buf[m++]; + + if (rho_flag) + for (k = 0; k < dim; k++) + gradr[j][k] += buf[m++]; + + if (energy_flag) + for (k = 0; k < dim; k++) + grade[j][k] += buf[m++]; + + if (eta_flag) + for (k = 0; k < dim; k++) + gradn[j][k] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOGrad::grow_arrays(int nmax) +{ + int dim = domain->dimension; + if (velocity_flag) + memory->grow(gradv, nmax, dim * dim, "rheo:grad_v"); + + if (rho_flag) + memory->grow(gradr, nmax, dim, "rheo:grad_rho"); + + if (energy_flag) + memory->grow(grade, nmax, dim, "rheo:grad_energy"); + + if (eta_flag) + memory->grow(gradn, nmax, dim, "rheo:grad_eta"); + nmax_store = nmax; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRHEOGrad::memory_usage() +{ + double bytes = 0.0; + int dim = domain->dimension; + + if (velocity_flag) + bytes = (size_t) nmax_store * dim * dim * sizeof(double); + + if (rho_flag) + bytes = (size_t) nmax_store * dim * sizeof(double); + + if (energy_flag) + bytes = (size_t) nmax_store * dim * sizeof(double); + + if (eta_flag) + bytes = (size_t) nmax_store * dim * sizeof(double); + + return bytes; +} diff --git a/src/RHEO/compute_rheo_grad.h b/src/RHEO/compute_rheo_grad.h new file mode 100644 index 0000000000..2d663a5b07 --- /dev/null +++ b/src/RHEO/compute_rheo_grad.h @@ -0,0 +1,64 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(RHEO/GRAD,ComputeRHEOGrad) +// clang-format on +#else + +#ifndef LMP_COMPUTE_RHEO_GRAD_H +#define LMP_COMPUTE_RHEO_GRAD_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeRHEOGrad : public Compute { + public: + ComputeRHEOGrad(class LAMMPS *, int, char **); + ~ComputeRHEOGrad() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + double memory_usage() override; + void forward_gradients(); + void forward_fields(); + double **gradv; + double **gradr; + double **grade; + double **gradn; + class FixRHEO *fix_rheo; + + private: + int comm_stage, ncomm_grad, ncomm_field, nmax_store; + double cut, cutsq, *rho0; + + int velocity_flag, energy_flag, rho_flag, eta_flag; + int interface_flag, remap_v_flag; + + class ComputeRHEOKernel *compute_kernel; + class ComputeRHEOInterface *compute_interface; + class NeighList *list; + + void grow_arrays(int); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/compute_rheo_interface.cpp b/src/RHEO/compute_rheo_interface.cpp new file mode 100644 index 0000000000..8ccd4e6a3b --- /dev/null +++ b/src/RHEO/compute_rheo_interface.cpp @@ -0,0 +1,384 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL), Thomas O'Connor (CMU), Eric Palermo (CMU) +----------------------------------------------------------------------- */ + +#include "compute_rheo_interface.h" + +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "compute_rheo_kernel.h" +#include "error.h" +#include "force.h" +#include "fix_rheo.h" +#include "fix_rheo_pressure.h" +#include "math_extra.h" +#include "memory.h" +#include "modify.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" + +#include + +using namespace LAMMPS_NS; +using namespace RHEO_NS; +using namespace MathExtra; + +static constexpr double EPSILON = 1e-1; + +/* ---------------------------------------------------------------------- */ + +ComputeRHEOInterface::ComputeRHEOInterface(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), fix_rheo(nullptr), compute_kernel(nullptr), fp_store(nullptr), + rho0(nullptr), norm(nullptr), normwf(nullptr), chi(nullptr), id_fix_pa(nullptr) +{ + if (narg != 3) error->all(FLERR,"Illegal compute rheo/interface command"); + + comm_forward = 3; + comm_reverse = 4; + + nmax_store = atom->nmax; + memory->create(chi, nmax_store, "rheo:chi"); + memory->create(norm, nmax_store, "rheo/interface:norm"); + memory->create(normwf, nmax_store, "rheo/interface:normwf"); + + // For fp_store, create an instance of fix property atom + // Need restarts + exchanging with neighbors since it needs to persist + // between timesteps (fix property atom will handle callbacks) + + int tmp1, tmp2; + int index = atom->find_custom("fp_store", tmp1, tmp2); + if (index == -1) { + id_fix_pa = utils::strdup(id + std::string("_fix_property_atom")); + modify->add_fix(fmt::format("{} all property/atom d2_fp_store 3", id_fix_pa)); + index = atom->find_custom("fp_store", tmp1, tmp2); + } + fp_store = atom->darray[index]; +} + +/* ---------------------------------------------------------------------- */ + +ComputeRHEOInterface::~ComputeRHEOInterface() +{ + if (id_fix_pa && modify->nfix) modify->delete_fix(id_fix_pa); + delete[] id_fix_pa; + memory->destroy(chi); + memory->destroy(norm); + memory->destroy(normwf); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOInterface::init() +{ + compute_kernel = fix_rheo->compute_kernel; + rho0 = fix_rheo->rho0; + cut = fix_rheo->cut; + cutsq = cut * cut; + wall_max = sqrt(3.0) / 12.0 * cut; + + auto fixes = modify->get_fix_by_style("rheo/pressure"); + fix_pressure = dynamic_cast(fixes[0]); + + neighbor->add_request(this, NeighConst::REQ_DEFAULT); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOInterface::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOInterface::compute_peratom() +{ + int a, i, j, ii, jj, jnum, itype, jtype, fluidi, fluidj, status_match; + double xtmp, ytmp, ztmp, rsq, w, dot, dx[3]; + + int inum, *ilist, *jlist, *numneigh, **firstneigh; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + + double **x = atom->x; + int *type = atom->type; + int newton = force->newton; + int *status = atom->rheo_status; + double *rho = atom->rho; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + if (atom->nmax > nmax_store) { + nmax_store = atom->nmax; + memory->grow(norm, nmax_store, "rheo/interface:norm"); + memory->grow(normwf, nmax_store, "rheo/interface:normwf"); + memory->grow(chi, nmax_store, "rheo:chi"); + } + + for (i = 0; i < nall; i++) { + if (status[i] & PHASECHECK) rho[i] = 0.0; + normwf[i] = 0.0; + norm[i] = 0.0; + chi[i] = 0.0; + } + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + fluidi = !(status[i] & PHASECHECK); + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + dx[0] = xtmp - x[j][0]; + dx[1] = ytmp - x[j][1]; + dx[2] = ztmp - x[j][2]; + rsq = lensq3(dx); + + if (rsq < cutsq) { + jtype = type[j]; + fluidj = !(status[j] & PHASECHECK); + w = compute_kernel->calc_w_quintic(i, j, dx[0], dx[1], dx[2], sqrt(rsq)); + + norm[i] += w; + + status_match = 0; + if ((fluidi && fluidj) || ((!fluidi) && (!fluidj))) + status_match = 1; + if (status_match) { + chi[i] += w; + } else { + if (!fluidi) { + dot = 0; + for (a = 0; a < 3; a++) + dot += (-fp_store[j][a] + fp_store[i][a]) * dx[a]; + + rho[i] += w * (fix_pressure->calc_pressure(rho[j], jtype) - rho[j] * dot); + normwf[i] += w; + } + } + + if (newton || j < nlocal) { + norm[j] += w; + if (status_match) { + chi[j] += w; + } else { + if (!fluidj) { + dot = 0; + for (a = 0; a < 3; a++) + dot += (-fp_store[i][a] + fp_store[j][a]) * dx[a]; + + rho[j] += w * (fix_pressure->calc_pressure(rho[i], itype) + rho[i] * dot); + normwf[j] += w; + } + } + } + } + } + } + + if (newton) comm->reverse_comm(this); + + for (i = 0; i < nlocal; i++) { + if (norm[i] != 0.0) chi[i] /= norm[i]; + + // Recalculate rho for non-fluid particles + if (status[i] & PHASECHECK) { + if (normwf[i] != 0.0) { + // Stores rho for solid particles 1+Pw in Adami Adams 2012 + rho[i] = MAX(EPSILON, fix_pressure->calc_rho(rho[i] / normwf[i], type[i])); + } else { + rho[i] = rho0[itype]; + } + } + } + + comm_stage = 1; + comm_forward = 2; + comm->forward_comm(this); +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRHEOInterface::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) +{ + int i, j, k, m; + m = 0; + double *rho = atom->rho; + + for (i = 0; i < n; i++) { + j = list[i]; + if (comm_stage == 0) { + buf[m++] = fp_store[j][0]; + buf[m++] = fp_store[j][1]; + buf[m++] = fp_store[j][2]; + } else { + buf[m++] = chi[j]; + buf[m++] = rho[j]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOInterface::unpack_forward_comm(int n, int first, double *buf) +{ + int i, k, m, last; + double *rho = atom->rho; + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (comm_stage == 0) { + fp_store[i][0] = buf[m++]; + fp_store[i][1] = buf[m++]; + fp_store[i][2] = buf[m++]; + } else { + chi[i] = buf[m++]; + rho[i] = buf[m++]; + } + } +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRHEOInterface::pack_reverse_comm(int n, int first, double *buf) +{ + int i, k, m, last; + double *rho = atom->rho; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = norm[i]; + buf[m++] = chi[i]; + buf[m++] = normwf[i]; + buf[m++] = rho[i]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOInterface::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i, k, j, m; + double *rho = atom->rho; + int *status = atom->rheo_status; + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + norm[j] += buf[m++]; + chi[j] += buf[m++]; + if (status[j] & PHASECHECK){ + normwf[j] += buf[m++]; + rho[j] += buf[m++]; + } else { + m++; + m++; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOInterface::correct_v(double *v_solid, double *v_fluid, int i_solid, int i_fluid) +{ + double wall_prefactor, wall_denom, wall_numer; + + wall_numer = MAX(2.0 * cut * (chi[i_solid] - 0.5), 0.0); + wall_denom = MAX(2.0 * cut * (chi[i_fluid] - 0.5), wall_max); + + wall_prefactor = wall_numer / wall_denom; + + v_solid[0] = (v_solid[0] - v_fluid[0]) * wall_prefactor; + v_solid[1] = (v_solid[1] - v_fluid[1]) * wall_prefactor; + v_solid[2] = (v_solid[2] - v_fluid[2]) * wall_prefactor; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRHEOInterface::correct_rho(int i_solid, int i_fluid) +{ + int itype = atom->type[i_solid]; + return MAX(rho0[itype], atom->rho[i_solid]); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOInterface::store_forces() +{ + double minv; + int *type = atom->type; + int *mask = atom->mask; + double *mass = atom->mass; + double **f = atom->f; + + // When this is called, fp_store stores the pressure force + // After this method, fp_store instead stores non-pressure forces + // and is also normalized by the particles mass + // If forces are overwritten by a fix, there are no pressure forces + // so just normalize + auto fixlist = modify->get_fix_by_style("setforce"); + if (fixlist.size() != 0) { + for (const auto &fix : fixlist) { + for (int i = 0; i < atom->nlocal; i++) { + minv = 1.0 / mass[type[i]]; + if (mask[i] & fix->groupbit) + for (int a = 0; a < 3; a++) + fp_store[i][a] = f[i][a] * minv; + else + for (int a = 0; a < 3; a++) + fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv; + } + } + } else { + for (int i = 0; i < atom->nlocal; i++) { + minv = 1.0 / mass[type[i]]; + for (int a = 0; a < 3; a++) + fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv; + } + } + + // Forward comm forces + comm_forward = 3; + comm_stage = 0; + comm->forward_comm(this); +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double ComputeRHEOInterface::memory_usage() +{ + double bytes = 3 * nmax_store * sizeof(double); + return bytes; +} + diff --git a/src/RHEO/compute_rheo_interface.h b/src/RHEO/compute_rheo_interface.h new file mode 100644 index 0000000000..a8cd448822 --- /dev/null +++ b/src/RHEO/compute_rheo_interface.h @@ -0,0 +1,61 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(RHEO/INTERFACE,ComputeRHEOInterface) +// clang-format on +#else + +#ifndef LMP_COMPUTE_RHEO_INTERFACE_H +#define LMP_COMPUTE_RHEO_INTERFACE_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeRHEOInterface : public Compute { + public: + ComputeRHEOInterface(class LAMMPS *, int, char **); + ~ComputeRHEOInterface() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + double memory_usage() override; + void correct_v(double *, double *, int, int); + double correct_rho(int, int); + void store_forces(); + + double *chi, **fp_store; + class FixRHEO *fix_rheo; + + private: + int nmax_store, comm_stage; + double *rho0, cut, cutsq, wall_max; + double *norm, *normwf; + + char *id_fix_pa; + + class NeighList *list; + class ComputeRHEOKernel *compute_kernel; + class FixRHEOPressure *fix_pressure; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/compute_rheo_kernel.cpp b/src/RHEO/compute_rheo_kernel.cpp new file mode 100644 index 0000000000..4558ddccc8 --- /dev/null +++ b/src/RHEO/compute_rheo_kernel.cpp @@ -0,0 +1,913 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL), Thomas O'Connor (CMU) +----------------------------------------------------------------------- */ + +#include "compute_rheo_kernel.h" + +#include "atom.h" +#include "comm.h" +#include "compute_rheo_interface.h" +#include "domain.h" +#include "error.h" +#include "fix_rheo.h" +#include "force.h" +#include "math_const.h" +#include "math_extra.h" +#include "memory.h" +#include "modify.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "pair.h" +#include "update.h" +#include "utils.h" + +#include +#include +#include +#include +#include + +using namespace LAMMPS_NS; +using namespace RHEO_NS; +using namespace MathConst; +using namespace MathExtra; + +static constexpr int DELTA = 2000; + +/* ---------------------------------------------------------------------- */ + +ComputeRHEOKernel::ComputeRHEOKernel(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), + list(nullptr), C(nullptr), C0(nullptr), coordination(nullptr), compute_interface(nullptr) +{ + if (narg != 4) error->all(FLERR,"Illegal compute rheo/kernel command"); + + kernel_style = utils::inumeric(FLERR, arg[3], false, lmp); + + if (kernel_style == QUINTIC || kernel_style == WENDLANDC4) { + correction_order = -1; + } else if (kernel_style == RK0) { + correction_order = 0; + } else if (kernel_style == RK1) { + correction_order = 1; + } else if (kernel_style == RK2) { + correction_order = 2; + } + + dim = domain->dimension; + + comm_forward = 1; + ncor = 0; + Mdim = 0; + if (kernel_style == RK1) { + Mdim = 1 + dim; + ncor = 1 + dim; + comm_forward = ncor * Mdim; + } else if (kernel_style == RK2) { + //Polynomial basis size (up to quadratic order) + Mdim = 1 + dim + dim * (dim + 1) / 2; + //Number of sets of correction coefficients (1 x y xx yy) + z zz (3D) + ncor = 1 + 2 * dim; + comm_forward = ncor * Mdim; + } + + comm_forward_save = comm_forward; + corrections_calculated = 0; + gsl_error_flag = 0; +} + +/* ---------------------------------------------------------------------- */ + +ComputeRHEOKernel::~ComputeRHEOKernel() +{ + memory->destroy(coordination); + memory->destroy(C); + memory->destroy(C0); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOKernel::init() +{ + neighbor->add_request(this, NeighConst::REQ_FULL); + + interface_flag = fix_rheo->interface_flag; + compute_interface = fix_rheo->compute_interface; + + zmin = fix_rheo->zmin_kernel; + cut = fix_rheo->cut; + cutsq = cut * cut; + cutinv = 1.0 / cut; + cutsqinv = cutinv * cutinv; + + + if (kernel_style != WENDLANDC4) { + if (dim == 3) { + pre_w = 1.0 / (120.0 * MY_PI) * 27.0 * cutsqinv * cutinv; + pre_wp = pre_w * 3.0 * cutinv; + } else { + pre_w = 7.0 / (478.0 * MY_PI) * 9 * cutsqinv; + pre_wp = pre_w * 3.0 * cutinv; + } + } else { + if (dim == 3) { + pre_w = 495.0 / (32.0 * MY_PI * cutsq * cut); + pre_wp = pre_w * cutinv; + } else { + pre_w = 9.0 / (MY_PI * cutsq); + pre_wp = pre_w * cutinv; + } + } + + nmax_store = atom->nmax; + memory->create(coordination, nmax_store, "rheo:coordination"); + if (kernel_style == RK0) { + memory->create(C0, nmax_store, "rheo/kernel:C0"); + } else if (kernel_style == RK1) { + memory->create(C, nmax_store, ncor, Mdim, "rheo/kernel:C"); + } else if (kernel_style == RK2) { + memory->create(C, nmax_store, ncor, Mdim, "rheo/kernel:C"); + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOKernel::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRHEOKernel::check_corrections(int i) +{ + // Skip if there were gsl errors for this atom + if (gsl_error_flag) + if (gsl_error_tags.find(atom->tag[i]) != gsl_error_tags.end()) + return 0; + + // Skip if undercoordinated + if (coordination[i] < zmin) + return 0; + + // Skip if corrections not yet calculated + if (!corrections_calculated) + return 0; + + return 1; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRHEOKernel::calc_w_self(int i, int j) +{ + double w; + if (kernel_style == WENDLANDC4) + w = calc_w_wendlandc4(i, j, 0.0, 0.0, 0.0, 0.0); + else + w = calc_w_quintic(i, j, 0.0, 0.0, 0.0, 0.0); + + return w; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRHEOKernel::calc_w(int i, int j, double delx, double dely, double delz, double r) +{ + double w; + int corrections_i, corrections_j, corrections; + + if (kernel_style == WENDLANDC4) + return calc_w_wendlandc4(i, j, delx, dely, delz, r); + + if (kernel_style != QUINTIC) { + corrections_i = check_corrections(i); + corrections_j = check_corrections(j); + corrections = corrections_i & corrections_j; + } else { + corrections = 0; + } + + if (!corrections) w = calc_w_quintic(i, j, delx, dely, delz, r); + else if (kernel_style == RK0) w = calc_w_rk0(i, j, delx, dely, delz, r); + else if (kernel_style == RK1) w = calc_w_rk1(i, j, delx, dely, delz, r); + else if (kernel_style == RK2) w = calc_w_rk2(i, j, delx, dely, delz, r); + + return w; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRHEOKernel::calc_dw(int i, int j, double delx, double dely, double delz, double r) +{ + double wp; + int corrections_i, corrections_j; + + if (kernel_style == WENDLANDC4) + return calc_dw_wendlandc4(i, j, delx, dely, delz, r, dWij, dWji); + + if (kernel_style != QUINTIC) { + corrections_i = check_corrections(i); + corrections_j = check_corrections(j); + } + + // Calc wp and default dW's, a bit inefficient but can redo later + wp = calc_dw_quintic(i, j, delx, dely, delz, r, dWij, dWji); + + // Overwrite if there are corrections + if (kernel_style == RK1) { + if (corrections_i) calc_dw_rk1(i, j, delx, dely, delz, r, dWij); + if (corrections_j) calc_dw_rk1(j, i, -delx, -dely, -delz, r, dWji); + } else if (kernel_style == RK2) { + if (corrections_i) calc_dw_rk2(i, j, delx, dely, delz, r, dWij); + if (corrections_j) calc_dw_rk2(j, i, -delx, -dely, -delz, r, dWji); + } + + return wp; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRHEOKernel::calc_w_quintic(int i, int j, double delx, double dely, double delz, double r) +{ + double w, tmp1, tmp2, tmp3, tmp1sq, tmp2sq, tmp3sq, s; + s = r * 3.0 * cutinv; + + if (s > 3.0) { + w = 0.0; + } + + if (s <= 3.0) { + tmp3 = 3.0 - s; + tmp3sq = tmp3 * tmp3; + w = tmp3sq * tmp3sq * tmp3; + } + if (s <= 2.0) { + tmp2 = 2.0 - s; + tmp2sq = tmp2 * tmp2; + w -= 6.0 * tmp2sq * tmp2sq * tmp2; + } + if (s <= 1.0) { + tmp1 = 1.0 - s; + tmp1sq = tmp1 * tmp1; + w += 15.0 * tmp1sq * tmp1sq * tmp1; + } + + w *= pre_w; + + Wij = w; + Wji = w; + + return w; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRHEOKernel::calc_dw_quintic(int i, int j, double delx, double dely, double delz, double r, double *dW1, double *dW2) +{ + double wp, tmp1, tmp2, tmp3, tmp1sq, tmp2sq, tmp3sq, s, wprinv; + double *mass = atom->mass; + int *type = atom->type; + + s = r * 3.0 * cutinv; + + if (s > 3.0) { + wp = 0.0; + } + if (s <= 3.0) { + tmp3 = 3.0 - s; + tmp3sq = tmp3 * tmp3; + wp = -5.0 * tmp3sq * tmp3sq; + } + if (s <= 2.0) { + tmp2 = 2.0 - s; + tmp2sq = tmp2 * tmp2; + wp += 30.0 * tmp2sq * tmp2sq; + } + if (s <= 1.0) { + tmp1 = 1.0 - s; + tmp1sq = tmp1 * tmp1; + wp -= 75.0 * tmp1sq * tmp1sq; + } + + wp *= pre_wp; + wprinv = wp / r; + dW1[0] = delx * wprinv; + dW1[1] = dely * wprinv; + dW1[2] = delz * wprinv; + + dW2[0] = -delx * wprinv; + dW2[1] = -dely * wprinv; + dW2[2] = -delz * wprinv; + + return wp; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRHEOKernel::calc_w_wendlandc4(int i, int j, double delx, double dely, double delz, double r) +{ + double w, tmp6, s; + s = r * cutinv; + + if (s > 1.0) { + w = 0.0; + } else { + tmp6 = (1.0 - s) * (1.0 - s); + tmp6 *= tmp6 * tmp6; + w = tmp6 * (1.0 + 6.0 * s + 35.0 * THIRD * s * s); + } + + w *= pre_w; + + Wij = w; + Wji = w; + + return w; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRHEOKernel::calc_dw_wendlandc4(int i, int j, double delx, double dely, double delz, double r, double *dW1, double *dW2) +{ + double wp, tmp1, tmp5, tmp6, s, wprinv; + double *mass = atom->mass; + int *type = atom->type; + + s = r * cutinv; + + if (s > 1.0) { + wp = 0.0; + } else { + tmp1 = 1.0 - s; + tmp5 = tmp1 * tmp1; + tmp5 = tmp5 * tmp5 * tmp1; + tmp6 = tmp5 * tmp1; + wp = tmp6 * (6.0 + 70.0 * THIRD * s); + wp -= 6 * tmp5 * (1.0 + 6.0 * s + 35.0 * THIRD * s * s); + } + + wp *= pre_wp; + wprinv = wp / r; + dW1[0] = delx * wprinv; + dW1[1] = dely * wprinv; + dW1[2] = delz * wprinv; + + dW2[0] = -delx * wprinv; + dW2[1] = -dely * wprinv; + dW2[2] = -delz * wprinv; + + return wp; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRHEOKernel::calc_w_rk0(int i, int j, double delx, double dely, double delz, double r) +{ + double w; + + w = calc_w_quintic(i, j, delx, dely, delz, r); + + Wij = C0[i] * w; + Wji = C0[j] * w; + + return w; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRHEOKernel::calc_w_rk1(int i, int j, double delx, double dely, double delz, double r) +{ + int b; + double w, wR, dx[3], H[Mdim]; + + dx[0] = delx; + dx[1] = dely; + dx[2] = delz; + w = calc_w_quintic(i, j, delx, dely, delz, r); + + if (dim == 2) { + H[0] = 1.0; + H[1] = dx[0] * cutinv; + H[2] = dx[1] * cutinv; + } else { + H[0] = 1.0; + H[1] = dx[0] * cutinv; + H[2] = dx[1] * cutinv; + H[3] = dx[2] * cutinv; + } + Wij = 0; + for (b = 0; b < Mdim; b++) { + Wij += C[i][0][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) + } + Wij *= w; + + //Now compute Wji + H[1] *= -1; + H[2] *= -1; + if (dim == 3) H[3] *= -1; + + Wji = 0; + for (b = 0; b < Mdim; b++) { + Wji += C[j][0][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) + } + Wji *= w; + + return w; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRHEOKernel::calc_w_rk2(int i, int j, double delx, double dely, double delz, double r) +{ + int b; + double w, wR, dx[3], H[Mdim]; + dx[0] = delx; + dx[1] = dely; + dx[2] = delz; + w = calc_w_quintic(i, j, delx, dely, delz, r); + + if (dim == 2) { + H[0] = 1.0; + H[1] = dx[0] * cutinv; + H[2] = dx[1] * cutinv; + H[3] = 0.5 * dx[0] * dx[0] * cutsqinv; + H[4] = 0.5 * dx[1] * dx[1] * cutsqinv; + H[5] = dx[0] * dx[1] * cutsqinv; + } else { + H[0] = 1.0; + H[1] = dx[0] * cutinv; + H[2] = dx[1] * cutinv; + H[3] = dx[2] * cutinv; + H[4] = 0.5 * dx[0] * dx[0] * cutsqinv; + H[5] = 0.5 * dx[1] * dx[1] * cutsqinv; + H[6] = 0.5 * dx[2] * dx[2] * cutsqinv; + H[7] = dx[0] * dx[1] * cutsqinv; + H[8] = dx[0] * dx[2] * cutsqinv; + H[9] = dx[1] * dx[2] * cutsqinv; + } + Wij = 0; + for (b = 0; b < Mdim; b++) { + Wij += C[i][0][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) + } + Wij *= w; + + //Now compute Wji + H[1] *= -1; + H[2] *= -1; + if (dim == 3) H[3] *= -1; + + Wji = 0; + for (b = 0; b < Mdim; b++) { + Wji += C[j][0][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) + } + Wji *= w; + + return w; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOKernel::calc_dw_rk1(int i, int j, double delx, double dely, double delz, double r, double *dW) +{ + int a, b; + double w, dx[3], H[Mdim]; + dx[0] = delx; + dx[1] = dely; + dx[2] = delz; + + w = calc_w_quintic(i, j, delx, dely, delz, r); + + //Populate correction basis + if (dim == 2) { + H[0] = 1.0; + H[1] = dx[0] * cutinv; + H[2] = dx[1] * cutinv; + } else { + H[0] = 1.0; + H[1] = dx[0] * cutinv; + H[2] = dx[1] * cutinv; + H[3] = dx[2] * cutinv; + } + + // dWij[] = dWx dWy (dWz) + //compute derivative operators + for (a = 0; a < dim; a++) { + dW[a] = 0.0; + for (b = 0; b < Mdim; b++) { + //First derivative kernels + dW[a] += C[i][1 + a][b] * H[b]; // C columns: 1 x y (z) + } + dW[a] *= w; + } +} + + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOKernel::calc_dw_rk2(int i, int j, double delx, double dely, double delz, double r, double *dW) +{ + int a, b; + double w, dx[3], H[Mdim]; + dx[0] = delx; + dx[1] = dely; + dx[2] = delz; + + w = calc_w_quintic(i, j, delx, dely, delz, r); + + //Populate correction basis + if (dim == 2) { + H[0] = 1.0; + H[1] = dx[0] * cutinv; + H[2] = dx[1] * cutinv; + H[3] = 0.5 * dx[0] * dx[0] * cutsqinv; + H[4] = 0.5 * dx[1] * dx[1] * cutsqinv; + H[5] = dx[0] * dx[1] * cutsqinv; + } else { + H[0] = 1.0; + H[1] = dx[0] * cutinv; + H[2] = dx[1] * cutinv; + H[3] = dx[2] * cutinv; + H[4] = 0.5 * dx[0] * dx[0] * cutsqinv; + H[5] = 0.5 * dx[1] * dx[1] * cutsqinv; + H[6] = 0.5 * dx[2] * dx[2] * cutsqinv; + H[7] = dx[0] * dx[1] * cutsqinv; + H[8] = dx[0] * dx[2] * cutsqinv; + H[9] = dx[1] * dx[2] * cutsqinv; + } + + // dWij[] = dWx dWy (dWz) + //compute derivative operators + for (a = 0; a < dim; a++) { + dW[a] = 0.0; + for (b = 0; b < Mdim; b++) { + //First derivative kernels + dW[a] += C[i][1 + a][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) + } + dW[a] *= w; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOKernel::compute_peratom() +{ + gsl_error_flag = 0; + gsl_error_tags.clear(); + + if (kernel_style == QUINTIC) return; + corrections_calculated = 1; + + int i, j, ii, jj, inum, jnum, itype, g, a, b, gsl_error; + double xtmp, ytmp, ztmp, r, rsq, w, vj, rhoj; + double dx[3]; + gsl_matrix_view gM; + + // Turn off GSL error handler, revert RK to Quintic when insufficient neighbors + gsl_set_error_handler_off(); + + double **x = atom->x; + int *type = atom->type; + double *mass = atom->mass; + double *rho = atom->rho; + int *status = atom->rheo_status; + tagint *tag = atom->tag; + + int *ilist, *jlist, *numneigh, **firstneigh; + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // Grow arrays if necessary + if (nmax_store < atom->nmax) grow_arrays(atom->nmax); + + if (kernel_style == RK0) { + + double M; + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + //Initialize M to zero: + M = 0; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + dx[0] = xtmp - x[j][0]; + dx[1] = ytmp - x[j][1]; + dx[2] = ztmp - x[j][2]; + rsq = lensq3(dx); + + if (rsq < cutsq) { + r = sqrt(rsq); + w = calc_w_quintic(i, j, dx[0], dx[1], dx[2], r); + rhoj = rho[j]; + if (interface_flag) + if (status[j] & PHASECHECK) + rhoj = compute_interface->correct_rho(j, i); + + vj = mass[type[j]] / rhoj; + M += w * vj; + } + } + + // Inverse of 1x1 matrix + if (coordination[i] >= zmin) C0[i] = 1.0 / M; + } + } else if (correction_order > 0) { + + // Moment matrix M and polynomial basis vector cut (1d for gsl compatibility) + double H[Mdim], M[Mdim * Mdim]; + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + itype = type[i]; + + // Zero upper-triangle M and cut (will be symmetric): + for (a = 0; a < Mdim; a++) { + for (b = a; b < Mdim; b++) { + M[a * Mdim + b] = 0; + } + } + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + dx[0] = xtmp - x[j][0]; + dx[1] = ytmp - x[j][1]; + dx[2] = ztmp - x[j][2]; + + rsq = lensq3(dx); + + if (rsq < cutsq) { + r = sqrt(rsq); + w = calc_w_quintic(i, j, dx[0], dx[1], dx[2], r); + + rhoj = rho[j]; + if (interface_flag) + if (status[j] & PHASECHECK) + rhoj = compute_interface->correct_rho(j, i); + + vj = mass[type[j]] / rhoj; + + //Populate the H-vector of polynomials (2D) + if (dim == 2) { + H[0] = 1.0; + H[1] = dx[0] * cutinv; + H[2] = dx[1] * cutinv; + if (kernel_style == RK2) { + H[3] = 0.5 * dx[0] * dx[0] * cutsqinv; + H[4] = 0.5 * dx[1] * dx[1] * cutsqinv; + H[5] = dx[0] * dx[1] * cutsqinv; + } + } else { + H[0] = 1.0; + H[1] = dx[0] * cutinv; + H[2] = dx[1] * cutinv; + H[3] = dx[2] * cutinv; + if (kernel_style == RK2) { + H[4] = 0.5 * dx[0] * dx[0] * cutsqinv; + H[5] = 0.5 * dx[1] * dx[1] * cutsqinv; + H[6] = 0.5 * dx[2] * dx[2] * cutsqinv; + H[7] = dx[0] * dx[1] * cutsqinv; + H[8] = dx[0] * dx[2] * cutsqinv; + H[9] = dx[1] * dx[2] * cutsqinv; + } + } + + // Populate the upper triangle + for (a = 0; a < Mdim; a++) { + for (b = a; b < Mdim; b++) { + M[a * Mdim + b] += H[a] * H[b] * w * vj; + } + } + } + } + + // Populate the lower triangle from the symmetric entries of M: + for (a = 0; a < Mdim; a++) { + for (b = a; b < Mdim; b++) { + M[b * Mdim + a] = M[a * Mdim + b]; + } + } + + // Skip if undercoordinated + if (coordination[i] < zmin) continue; + + // Use gsl to get Minv, use Cholesky decomposition since the + // polynomials are independent, M is symmetrix & positive-definite + gM = gsl_matrix_view_array(M,Mdim,Mdim); + gsl_error = gsl_linalg_cholesky_decomp1(&gM.matrix); + + if (gsl_error) { + //Revert to uncorrected SPH for this particle + gsl_error_flag = 1; + gsl_error_tags.insert(tag[i]); + + //check if not positive-definite + if (gsl_error != GSL_EDOM) + error->warning(FLERR, "Failed decomposition in rheo/kernel, gsl_error = {}", gsl_error); + + continue; + } + + gsl_linalg_cholesky_invert(&gM.matrix); //M is now M^-1 + + // Correction coefficients are columns of M^-1 multiplied by an appropriate coefficient + // Solve the linear system several times to get coefficientns + // M: 1 x y (z) x^2 y^2 (z^2) xy (xz) (yz) + // ---------------------------------------------------------- + // 0 1 2 3 4 5 || 2D indexing + // 0 1 2 3 4 5 6 7 8 9 || 3D indexing + // W 1 . . . . . . . . . + // dWx . -1 . . . . . . . . + // dWy . . -1 . . . . . . . + // dWz . . . (-1) . . . . . . + // d2Wx . . . . 2 . . . . . + // d2Wy . . . . . 2 . . . . + // d2Wz . . . . . . (2) . . . + + //0 1 2 3 4 + //0 1 2 3 4 5 6 + + // Pack coefficients into C + for (a = 0; a < Mdim; a++) { + C[i][0][a] = M[a * Mdim + 0]; // all rows of column 0 + for (b = 0; b < dim; b++) { + //First derivatives + C[i][1 + b][a] = -M[a * Mdim + b + 1] * cutinv; + // columns 1-2 (2D) or 1-3 (3D) + + //Second derivatives + if (kernel_style == RK2) + C[i][1 + dim + b][a] = M[a * Mdim + b + 1 + dim] * cutsqinv; + // columns 3-4 (2D) or 4-6 (3D) + } + } + } + } + + // communicate calculated quantities + comm_stage = 1; + comm_forward = comm_forward_save; + comm->forward_comm(this); +} + + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOKernel::compute_coordination() +{ + int i, j, ii, jj, inum, jnum; + double xtmp, ytmp, ztmp, rsq; + double dx[3]; + + double **x = atom->x; + + int *ilist, *jlist, *numneigh, **firstneigh; + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // Grow arrays if necessary + if (nmax_store < atom->nmax) grow_arrays(atom->nmax); + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + coordination[i] = 0; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + dx[0] = xtmp - x[j][0]; + dx[1] = ytmp - x[j][1]; + dx[2] = ztmp - x[j][2]; + rsq = lensq3(dx); + + if (rsq < cutsq) + coordination[i] += 1; + } + } + + // communicate calculated quantities + comm_stage = 0; + comm_forward = 1; + comm->forward_comm(this); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOKernel::grow_arrays(int nmax) +{ + memory->grow(coordination, nmax, "rheo:coordination"); + + if (kernel_style == RK0) { + memory->grow(C0, nmax, "rheo/kernel:C0"); + } else if (correction_order > 0) { + memory->grow(C, nmax, ncor, Mdim, "rheo/kernel:C"); + } + + nmax_store = nmax; +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRHEOKernel::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int i,j,k,m,a,b; + m = 0; + + for (i = 0; i < n; i++) { + j = list[i]; + if (comm_stage == 0) { + buf[m++] = coordination[j]; + } else { + if (kernel_style == RK0) { + buf[m++] = C0[j]; + } else { + for (a = 0; a < ncor; a++) + for (b = 0; b < Mdim; b++) + buf[m++] = C[j][a][b]; + } + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOKernel::unpack_forward_comm(int n, int first, double *buf) +{ + int i, k, m, last,a,b; + m = 0; + last = first + n; + + for (i = first; i < last; i++) { + if (comm_stage == 0) { + coordination[i] = buf[m++]; + } else { + if (kernel_style == RK0) { + C0[i] = buf[m++]; + } else { + for (a = 0; a < ncor; a++) + for (b = 0; b < Mdim; b++) + C[i][a][b] = buf[m++]; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRHEOKernel::memory_usage() +{ + double bytes = 0.0; + bytes = (size_t) nmax_store * sizeof(int); + + if (kernel_style == RK0) { + bytes += (size_t) nmax_store * sizeof(double); + } else if (correction_order > 0) { + bytes += (size_t) nmax_store * ncor * Mdim * sizeof(double); + } + return bytes; +} diff --git a/src/RHEO/compute_rheo_kernel.h b/src/RHEO/compute_rheo_kernel.h new file mode 100644 index 0000000000..d15e8e210a --- /dev/null +++ b/src/RHEO/compute_rheo_kernel.h @@ -0,0 +1,81 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(RHEO/KERNEL,ComputeRHEOKernel) +// clang-format on +#else + +#ifndef LMP_COMPUTE_RHEO_KERNEL_H +#define LMP_COMPUTE_RHEO_KERNEL_H + +#include "compute.h" +#include + +namespace LAMMPS_NS { + +class ComputeRHEOKernel : public Compute { + public: + ComputeRHEOKernel(class LAMMPS *, int, char **); + ~ComputeRHEOKernel() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + double memory_usage() override; + void compute_coordination(); + double calc_w_self(int,int); + double calc_w(int,int,double,double,double,double); + double calc_dw(int,int,double,double,double,double); + double calc_w_quintic(int,int,double,double,double,double); + double calc_dw_quintic(int,int,double,double,double,double,double *,double *); + double calc_w_wendlandc4(int,int,double,double,double,double); + double calc_dw_wendlandc4(int,int,double,double,double,double,double *,double *); + void grow_arrays(int); + + double dWij[3], dWji[3], Wij, Wji; + int correction_order; + int *coordination; + class FixRHEO *fix_rheo; + + private: + int comm_stage, comm_forward_save; + int interface_flag; + int gsl_error_flag; + std::unordered_set gsl_error_tags; + + int corrections_calculated; + int kernel_style, zmin, dim, Mdim, ncor; + int nmax_store; + double cut, cutsq, cutinv, cutsqinv, pre_w, pre_wp; + double ***C; + double *C0; + + class NeighList *list; + class ComputeRHEOInterface *compute_interface; + + int check_corrections(int); + + double calc_w_rk0(int,int,double,double,double,double); + double calc_w_rk1(int,int,double,double,double,double); + double calc_w_rk2(int,int,double,double,double,double); + void calc_dw_rk1(int,int,double,double,double,double,double *); + void calc_dw_rk2(int,int,double,double,double,double,double *); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/compute_rheo_property_atom.cpp b/src/RHEO/compute_rheo_property_atom.cpp new file mode 100644 index 0000000000..7a450e7708 --- /dev/null +++ b/src/RHEO/compute_rheo_property_atom.cpp @@ -0,0 +1,614 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL) +----------------------------------------------------------------------- */ + +#include "compute_rheo_property_atom.h" + +#include "atom.h" +#include "atom_vec.h" +#include "compute_rheo_interface.h" +#include "compute_rheo_kernel.h" +#include "compute_rheo_surface.h" +#include "compute_rheo_vshift.h" +#include "compute_rheo_grad.h" +#include "domain.h" +#include "error.h" +#include "fix_rheo.h" +#include "fix_rheo_oxidation.h" +#include "fix_rheo_pressure.h" +#include "fix_rheo_thermal.h" +#include "memory.h" +#include "modify.h" +#include "update.h" +#include "utils.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace RHEO_NS; + +/* ---------------------------------------------------------------------- */ + +ComputeRHEOPropertyAtom::ComputeRHEOPropertyAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), fix_rheo(nullptr), fix_pressure(nullptr), fix_thermal(nullptr), compute_interface(nullptr), + compute_kernel(nullptr), compute_surface(nullptr), compute_vshift(nullptr), compute_grad(nullptr), + avec_index(nullptr), pack_choice(nullptr), col_index(nullptr) +{ + if (narg < 4) utils::missing_cmd_args(FLERR, "compute property/atom", error); + + peratom_flag = 1; + int dim = domain->dimension; + + // Determine number of values + nvalues = 0; + for (int iarg = 3; iarg < narg; iarg++) { + if (strcmp(arg[iarg], "surface/n/*") == 0) { + nvalues += dim; + } else if (strcmp(arg[iarg], "shift/v/*") == 0) { + nvalues += dim; + } else if (strcmp(arg[iarg], "grad/v/*") == 0) { + nvalues += dim * dim; + } else if (strcmp(arg[iarg], "stress/v/*") == 0) { + nvalues += dim * dim; + } else if (strcmp(arg[iarg], "stress/t/*") == 0) { + nvalues += dim * dim; + } else { + nvalues += 1; + } + } + + if (nvalues == 1) size_peratom_cols = 0; + else size_peratom_cols = nvalues; + + pressure_flag = thermal_flag = interface_flag = 0; + surface_flag = shift_flag = shell_flag = 0; + + // parse input values + // customize a new keyword by adding to if statement + + pack_choice = new FnPtrPack[nvalues]; + avec_index = new int[nvalues]; + col_index = new int[nvalues]; + col_t_index = new int[nvalues]; + + int i = 0; + int index, a, b; + for (int iarg = 3; iarg < narg; iarg++) { + if (strcmp(arg[iarg], "phase") == 0) { + pack_choice[i] = &ComputeRHEOPropertyAtom::pack_phase; + } else if (strcmp(arg[iarg], "status") == 0) { + // Short hand for "rheo_status" + pack_choice[i] = &ComputeRHEOPropertyAtom::pack_status; + } else if (strcmp(arg[iarg], "chi") == 0) { + interface_flag = 1; + pack_choice[i] = &ComputeRHEOPropertyAtom::pack_chi; + } else if (strcmp(arg[iarg], "surface") == 0) { + surface_flag = 1; + pack_choice[i] = &ComputeRHEOPropertyAtom::pack_surface; + } else if (strcmp(arg[iarg], "surface/r") == 0) { + surface_flag = 1; + pack_choice[i] = &ComputeRHEOPropertyAtom::pack_surface_r; + } else if (strcmp(arg[iarg], "surface/divr") == 0) { + surface_flag = 1; + pack_choice[i] = &ComputeRHEOPropertyAtom::pack_surface_divr; + } else if (strcmp(arg[iarg], "coordination") == 0) { + pack_choice[i] = &ComputeRHEOPropertyAtom::pack_coordination; + } else if (strcmp(arg[iarg], "pressure") == 0) { + pressure_flag = 1; + pack_choice[i] = &ComputeRHEOPropertyAtom::pack_pressure; + } else if (strcmp(arg[iarg], "cv") == 0) { + thermal_flag = 1; + pack_choice[i] = &ComputeRHEOPropertyAtom::pack_cv; + } else if (utils::strmatch(arg[iarg], "^surface/n/")) { + surface_flag = 1; + i += add_vector_component(arg[iarg], i, &ComputeRHEOPropertyAtom::pack_surface_n) - 1; + } else if (utils::strmatch(arg[iarg], "^shift/v/")) { + shift_flag = 1; + i += add_vector_component(arg[iarg], i, &ComputeRHEOPropertyAtom::pack_shift_v) - 1; + } else if (utils::strmatch(arg[iarg], "^grad/v/")) { + i += add_tensor_component(arg[iarg], i, &ComputeRHEOPropertyAtom::pack_gradv) - 1; + } else if (utils::strmatch(arg[iarg], "^stress/v/")) { + i += add_tensor_component(arg[iarg], i, &ComputeRHEOPropertyAtom::pack_viscous_stress) - 1; + } else if (utils::strmatch(arg[iarg], "^stress/t/")) { + i += add_tensor_component(arg[iarg], i, &ComputeRHEOPropertyAtom::pack_total_stress) - 1; + } else if (strcmp(arg[iarg], "energy") == 0) { + avec_index[i] = atom->avec->property_atom("esph"); + if (avec_index[i] < 0) + error->all(FLERR, + "Invalid keyword {} for atom style {} in compute rheo/property/atom command ", + arg[iarg], atom->get_style()); + pack_choice[i] = &ComputeRHEOPropertyAtom::pack_atom_style; + thermal_flag = 1; + } else if (strcmp(arg[iarg], "nbond/shell") == 0) { + shell_flag = 1; + pack_choice[i] = &ComputeRHEOPropertyAtom::pack_nbond_shell; + } else { + avec_index[i] = atom->avec->property_atom(arg[iarg]); + if (avec_index[i] < 0) + error->all(FLERR, + "Invalid keyword {} for atom style {} in compute rheo/property/atom command ", + arg[iarg], atom->get_style()); + pack_choice[i] = &ComputeRHEOPropertyAtom::pack_atom_style; + + if (strcmp(arg[iarg], "temperature") == 0) thermal_flag = 1; + if (strcmp(arg[iarg], "heatflow") == 0) thermal_flag = 1; + if (strcmp(arg[iarg], "conductivity") == 0) thermal_flag = 1; + } + i++; + } + + nmax = 0; +} + +/* ---------------------------------------------------------------------- */ + +ComputeRHEOPropertyAtom::~ComputeRHEOPropertyAtom() +{ + delete[] pack_choice; + delete[] avec_index; + delete[] col_index; + delete[] col_t_index; + memory->destroy(vector_atom); + memory->destroy(array_atom); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::init() +{ + auto fixes = modify->get_fix_by_style("^rheo$"); + if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use compute rheo/property/atom"); + fix_rheo = dynamic_cast(fixes[0]); + + if (interface_flag && !(fix_rheo->interface_flag)) + error->all(FLERR, "Cannot request interfacial property without corresponding option in fix rheo"); + if (surface_flag && !(fix_rheo->surface_flag)) + error->all(FLERR, "Cannot request surface property without corresponding option in fix rheo"); + if (shift_flag && !(fix_rheo->shift_flag)) + error->all(FLERR, "Cannot request velocity shifting property without corresponding option in fix rheo"); + if (thermal_flag && !(fix_rheo->thermal_flag)) + error->all(FLERR, "Cannot request thermal property without fix rheo/thermal"); + + compute_interface = fix_rheo->compute_interface; + compute_kernel = fix_rheo->compute_kernel; + compute_surface = fix_rheo->compute_surface; + compute_vshift = fix_rheo->compute_vshift; + compute_grad = fix_rheo->compute_grad; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::setup() +{ + if (thermal_flag) { + auto fixes = modify->get_fix_by_style("rheo/thermal"); + fix_thermal = dynamic_cast(fixes[0]); + } + + if (pressure_flag) { + auto fixes = modify->get_fix_by_style("rheo/pressure"); + fix_pressure = dynamic_cast(fixes[0]); + } + + if (shell_flag) { + auto fixes = modify->get_fix_by_style("rheo/oxidation"); + fix_oxidation = dynamic_cast(fixes[0]); + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::compute_peratom() +{ + invoked_peratom = update->ntimestep; + + // grow vector or array if necessary + + if (atom->nmax > nmax) { + nmax = atom->nmax; + if (nvalues == 1) { + memory->destroy(vector_atom); + memory->create(vector_atom, nmax, "rheo/property/atom:vector"); + } else { + memory->destroy(array_atom); + memory->create(array_atom, nmax, nvalues, "rheo/property/atom:array"); + } + } + + // fill vector or array with per-atom values + + if (nvalues == 1) { + buf = vector_atom; + (this->*pack_choice[0])(0); + } else { + if (nmax) buf = &array_atom[0][0]; + else buf = nullptr; + for (int n = 0; n < nvalues; n++) + (this->*pack_choice[n])(n); + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double ComputeRHEOPropertyAtom::memory_usage() +{ + double bytes = (double)nmax * nvalues * sizeof(double); + return bytes; +} + +/* ---------------------------------------------------------------------- + one method for every keyword compute rheo/property/atom can output + the atom property is packed into buf starting at n with stride nvalues + customize a new keyword by adding a method +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_phase(int n) +{ + int *status = atom->rheo_status; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = (status[i] & PHASECHECK); + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_status(int n) +{ + int *status = atom->rheo_status; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = status[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_chi(int n) +{ + double *chi = compute_interface->chi; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = chi[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_surface(int n) +{ + int *status = atom->rheo_status; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + double label; + for (int i = 0; i < nlocal; i++) { + label = 0; + if (mask[i] & groupbit) { + if (status[i] & STATUS_SURFACE) label = 1.0; + if (status[i] & STATUS_SPLASH) label = 2.0; + } + buf[n] = label; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_surface_r(int n) +{ + double *rsurface = compute_surface->rsurface; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = rsurface[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_surface_divr(int n) +{ + double *divr = compute_surface->divr; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = divr[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_surface_n(int n) +{ + double **nsurface = compute_surface->nsurface; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int index = col_index[n]; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = nsurface[i][index]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_coordination(int n) +{ + int *coordination = compute_kernel->coordination; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = coordination[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_cv(int n) +{ + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = fix_thermal->calc_cv(i, type[i]); + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_pressure(int n) +{ + int *type = atom->type; + int *mask = atom->mask; + double *rho = atom->rho; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = fix_pressure->calc_pressure(rho[i], type[i]); + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_viscous_stress(int n) +{ + double **gradv = compute_grad->gradv; + double *viscosity = atom->viscosity; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int index = col_index[n]; + int dim = domain->dimension; + int a = index / dim; + int b = index % dim; + int index_transpose = b * dim + a; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = viscosity[i] * (gradv[i][index] + gradv[i][index_transpose]); + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_total_stress(int n) +{ + double **gradv = compute_grad->gradv; + double *viscosity = atom->viscosity; + double *rho = atom->rho; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int index = col_index[n]; + int dim = domain->dimension; + int a = index / dim; + int b = index % dim; + int index_transpose = b * dim + a; + double p; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (index == index_transpose) + p = fix_pressure->calc_pressure(rho[i], type[i]); + else + p = 0.0; + buf[n] = viscosity[i] * (gradv[i][index] + gradv[i][index_transpose]) + p; + } else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_nbond_shell(int n) +{ + int *nbond = fix_oxidation->nbond; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = nbond[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_shift_v(int n) +{ + double **vshift = compute_vshift->vshift; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int index = col_index[n]; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = vshift[i][index]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_gradv(int n) +{ + double **gradv = compute_grad->gradv; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int index = col_index[n]; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = gradv[i][index]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOPropertyAtom::pack_atom_style(int n) +{ + atom->avec->pack_property_atom(avec_index[n], &buf[n], nvalues, groupbit); +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRHEOPropertyAtom::add_tensor_component(char* option, int i, FnPtrPack pack_function) +{ + int shift; + int dim = domain->dimension; + if (((std::string) option).back() == '*') { + for (int a = 0; a < dim; a++) { + for (int b = 0; b < dim; b++) { + pack_choice[i + a * dim + b] = pack_function; + col_index[i + a * dim + b] = a * dim + b; + } + } + shift = dim * dim; + } else { + int index; + int dim_error = 0; + + if (utils::strmatch(option, "xx$")) { + index = 0; + } else if (utils::strmatch(option, "xy$")) { + index = 1; + } else if (utils::strmatch(option, "xz$")) { + index = 2; + if (dim == 2) dim_error = 1; + } else if (utils::strmatch(option, "yx$")) { + if (dim == 2) index = 2; + else index = 3; + } else if (utils::strmatch(option, "yy$")) { + if (dim == 2) index = 3; + else index = 4; + } else if (utils::strmatch(option, "yz$")) { + index = 5; + if (dim == 2) dim_error = 1; + } else if (utils::strmatch(option, "zx$")) { + index = 6; + if (dim == 2) dim_error = 1; + } else if (utils::strmatch(option, "zy$")) { + index = 7; + if (dim == 2) dim_error = 1; + } else if (utils::strmatch(option, "zz$")) { + index = 8; + if (dim == 2) dim_error = 1; + } else { + error->all(FLERR, "Invalid compute rheo/property/atom property {}", option); + } + + if (dim_error) + error->all(FLERR, "Invalid compute rheo/property/atom property {} in 2D", option); + + pack_choice[i] = pack_function; + col_index[i] = index; + shift = 1; + } + + return shift; +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRHEOPropertyAtom::add_vector_component(char* option, int i, FnPtrPack pack_function) +{ + int shift; + int dim = domain->dimension; + if (((std::string) option).back() == '*') { + for (int a = 0; a < dim; a++) { + pack_choice[i + a] = pack_function; + col_index[i + a] = a; + } + shift = dim; + } else { + int index; + if (utils::strmatch(option, "x$")) { + index = 0; + } else if (utils::strmatch(option, "y$")) { + index = 1; + } else if (utils::strmatch(option, "z$")) { + if (dim == 2) + error->all(FLERR, "Invalid compute rheo/property/atom property {} in 2D", option); + index = 2; + } else { + error->all(FLERR, "Invalid compute rheo/property/atom property {}", option); + } + + pack_choice[i] = pack_function; + col_index[i] = index; + shift = 1; + } + + return shift; +} diff --git a/src/RHEO/compute_rheo_property_atom.h b/src/RHEO/compute_rheo_property_atom.h new file mode 100644 index 0000000000..4b1ebf2313 --- /dev/null +++ b/src/RHEO/compute_rheo_property_atom.h @@ -0,0 +1,83 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(rheo/property/atom,ComputeRHEOPropertyAtom); +// clang-format on +#else + +#ifndef LMP_COMPUTE_RHEO_PROPERTY_ATOM_H +#define LMP_COMPUTE_RHEO_PROPERTY_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeRHEOPropertyAtom : public Compute { + public: + ComputeRHEOPropertyAtom(class LAMMPS *, int, char **); + ~ComputeRHEOPropertyAtom() override; + void init() override; + void setup() override; + void compute_peratom() override; + double memory_usage() override; + + private: + int nvalues, nmax; + int pressure_flag, thermal_flag, interface_flag; + int surface_flag, shift_flag, shell_flag; + int *avec_index; + int *col_index, *col_t_index; + double *buf; + + typedef void (ComputeRHEOPropertyAtom::*FnPtrPack)(int); + FnPtrPack *pack_choice; // ptrs to pack functions + + void pack_phase(int); + void pack_status(int); + void pack_chi(int); + void pack_surface(int); + void pack_surface_r(int); + void pack_surface_divr(int); + void pack_surface_n(int); + void pack_coordination(int); + void pack_cv(int); + void pack_shift_v(int); + void pack_gradv(int); + void pack_pressure(int); + void pack_viscous_stress(int); + void pack_total_stress(int); + void pack_nbond_shell(int); + void pack_atom_style(int); + + int add_vector_component(char*, int, FnPtrPack); + int add_tensor_component(char*, int, FnPtrPack); + + class FixRHEO *fix_rheo; + class FixRHEOPressure *fix_pressure; + class FixRHEOThermal *fix_thermal; + class FixRHEOOxidation *fix_oxidation; + class ComputeRHEOInterface *compute_interface; + class ComputeRHEOKernel *compute_kernel; + class ComputeRHEOSurface *compute_surface; + class ComputeRHEOVShift *compute_vshift; + class ComputeRHEOGrad *compute_grad; + +}; + +} // namespace LAMMPS_NS + +#endif +#endif + diff --git a/src/RHEO/compute_rheo_rho_sum.cpp b/src/RHEO/compute_rheo_rho_sum.cpp new file mode 100644 index 0000000000..6e25b35374 --- /dev/null +++ b/src/RHEO/compute_rheo_rho_sum.cpp @@ -0,0 +1,197 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL) +----------------------------------------------------------------------- */ + +#include "compute_rheo_rho_sum.h" + +#include "atom.h" +#include "comm.h" +#include "compute_rheo_kernel.h" +#include "error.h" +#include "fix_rheo.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +ComputeRHEORhoSum::ComputeRHEORhoSum(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), fix_rheo(nullptr), compute_kernel(nullptr) +{ + if (narg != 4) error->all(FLERR,"Illegal compute RHEO/rho command"); + + self_mass_flag = utils::bnumeric(FLERR, arg[3], false, lmp); + + comm_forward = 1; + comm_reverse = 1; +} + +/* ---------------------------------------------------------------------- */ + +ComputeRHEORhoSum::~ComputeRHEORhoSum() {} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEORhoSum::init() +{ + compute_kernel = fix_rheo->compute_kernel; + cut = fix_rheo->cut; + cutsq = cut * cut; + + // need an occasional half neighbor list + neighbor->add_request(this, NeighConst::REQ_DEFAULT); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEORhoSum::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + + +void ComputeRHEORhoSum::compute_peratom() +{ + int i, j, ii, jj, inum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz; + int *ilist, *jlist, *numneigh, **firstneigh; + double rsq, w; + + int nlocal = atom->nlocal; + + double **x = atom->x; + double *rho = atom->rho; + int *type = atom->type; + double *mass = atom->mass; + int newton = force->newton; + + double jmass; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + int nall = nlocal + atom->nghost; + + // initialize arrays, local with quintic self-contribution, ghosts are zeroed + for (i = 0; i < nlocal; i++) { + w = compute_kernel->calc_w_self(i, i); + rho[i] = w * mass[type[i]]; + } + + for (i = nlocal; i < nall; i++) rho[i] = 0.0; + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[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; + if (rsq < cutsq) { + w = compute_kernel->calc_w(i, j, delx, dely, delz, sqrt(rsq)); + + if (self_mass_flag) { + rho[i] += w * mass[type[i]]; + if (newton || j < nlocal) + rho[j] += w * mass[type[j]]; + } else { + rho[i] += w * mass[type[j]]; + if (newton || j < nlocal) + rho[j] += w * mass[type[i]]; + } + } + } + } + + if (newton) comm->reverse_comm(this); + comm->forward_comm(this); +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRHEORhoSum::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int i, j, k, m; + double *rho = atom->rho; + m = 0; + + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = rho[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ +void ComputeRHEORhoSum::unpack_forward_comm(int n, int first, double *buf) +{ + int i, k, m, last; + double *rho = atom->rho; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + rho[i] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRHEORhoSum::pack_reverse_comm(int n, int first, double *buf) +{ + int i, k, m, last; + double *rho = atom->rho; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = rho[i]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEORhoSum::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i, k, j, m; + double *rho = atom->rho; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + rho[j] += buf[m++]; + } +} diff --git a/src/RHEO/compute_rheo_rho_sum.h b/src/RHEO/compute_rheo_rho_sum.h new file mode 100644 index 0000000000..491e61ea81 --- /dev/null +++ b/src/RHEO/compute_rheo_rho_sum.h @@ -0,0 +1,52 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(RHEO/RHO/SUM,ComputeRHEORhoSum) +// clang-format on +#else + +#ifndef LMP_COMPUTE_RHEO_RHO_SUM_H +#define LMP_COMPUTE_RHEO_RHO_SUM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeRHEORhoSum : public Compute { + public: + ComputeRHEORhoSum(class LAMMPS *, int, char **); + ~ComputeRHEORhoSum() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + + class FixRHEO *fix_rheo; + + private: + int self_mass_flag; + double cut, cutsq; + + class NeighList *list; + class ComputeRHEOKernel *compute_kernel; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/compute_rheo_surface.cpp b/src/RHEO/compute_rheo_surface.cpp new file mode 100644 index 0000000000..c3a3774cdc --- /dev/null +++ b/src/RHEO/compute_rheo_surface.cpp @@ -0,0 +1,417 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL), Thomas O'Connor (CMU), Eric Palermo (CMU) +----------------------------------------------------------------------- */ + +#include "compute_rheo_surface.h" + +#include "atom.h" +#include "comm.h" +#include "compute_rheo_interface.h" +#include "compute_rheo_kernel.h" +#include "domain.h" +#include "error.h" +#include "fix_rheo.h" +#include "force.h" +#include "math_extra.h" +#include "memory.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" + +using namespace LAMMPS_NS; +using namespace RHEO_NS; +using namespace FixConst; +using namespace MathExtra; + +static constexpr double EPSILON = 1e-10; + +/* ---------------------------------------------------------------------- */ + +ComputeRHEOSurface::ComputeRHEOSurface(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), fix_rheo(nullptr), list(nullptr), rho0(nullptr), compute_kernel(nullptr), compute_interface(nullptr), + B(nullptr), gradC(nullptr), nsurface(nullptr), divr(nullptr), rsurface(nullptr) +{ + if (narg != 3) error->all(FLERR,"Illegal compute RHEO/SURFACE command"); + + int dim = domain->dimension; + comm_forward = 2; + comm_reverse = dim * dim + 1; + + nmax_store = 0; + grow_arrays(atom->nmax); +} + +/* ---------------------------------------------------------------------- */ + +ComputeRHEOSurface::~ComputeRHEOSurface() +{ + memory->destroy(divr); + memory->destroy(rsurface); + memory->destroy(nsurface); + memory->destroy(B); + memory->destroy(gradC); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOSurface::init() +{ + compute_kernel = fix_rheo->compute_kernel; + compute_interface = fix_rheo->compute_interface; + cut = fix_rheo->cut; + rho0 = fix_rheo->rho0; + threshold_style = fix_rheo->surface_style; + threshold_divr = fix_rheo->divr_surface; + threshold_z = fix_rheo->zmin_surface; + threshold_splash = fix_rheo->zmin_splash; + interface_flag = fix_rheo->interface_flag; + + cutsq = cut * cut; + + // need an occasional half neighbor list + neighbor->add_request(this, NeighConst::REQ_DEFAULT); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOSurface::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOSurface::compute_peratom() +{ + int i, j, ii, jj, inum, jnum, a, b, itype, jtype, fluidi, fluidj; + double xtmp, ytmp, ztmp, rsq, Voli, Volj, rhoi, rhoj, wp; + double dWij[3], dWji[3], dx[3]; + int *ilist, *jlist, *numneigh, **firstneigh; + + int nlocal = atom->nlocal; + + double **x = atom->x; + int *status = atom->rheo_status; + int newton = force->newton; + int dim = domain->dimension; + int *mask = atom->mask; + int *type = atom->type; + double *mass = atom->mass; + double *rho = atom->rho; + int *coordination = compute_kernel->coordination; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // Grow and zero arrays + if (nmax_store < atom->nmax) + grow_arrays(atom->nmax); + + size_t nbytes = nmax_store * sizeof(double); + memset(&divr[0], 0, nbytes); + memset(&rsurface[0], 0, nbytes); + memset(&nsurface[0][0], 0, dim * nbytes); + memset(&gradC[0][0], 0, dim * dim * nbytes); + memset(&B[0][0], 0, dim * dim * nbytes); + + + // loop over neighbors to calculate the average orientation of neighbors + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + itype = type[i]; + fluidi = !(status[i] & PHASECHECK); + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + dx[0] = xtmp - x[j][0]; + dx[1] = ytmp - x[j][1]; + dx[2] = ztmp - x[j][2]; + + rsq = lensq3(dx); + if (rsq < cutsq) { + jtype = type[j]; + fluidj = !(status[j] & PHASECHECK); + + rhoi = rho[i]; + rhoj = rho[j]; + + // Add corrections for walls + if (interface_flag) { + if (fluidi && (!fluidj)) { + rhoj = compute_interface->correct_rho(j, i); + } else if ((!fluidi) && fluidj) { + rhoi = compute_interface->correct_rho(i, j); + } else if ((!fluidi) && (!fluidj)) { + rhoi = rho0[itype]; + rhoj = rho0[jtype]; + } + } + + Voli = mass[itype] / rhoi; + Volj = mass[jtype] / rhoj; + + wp = compute_kernel->calc_dw_quintic(i, j, dx[0], dx[1], dx[2], sqrt(rsq), dWij, dWji); + + for (a = 0; a < dim; a++) { + divr[i] -= dWij[a] * dx[a] * Volj; + gradC[i][a] += dWij[a] * Volj; + } + + if ((j < nlocal) || newton) { + for (a = 0; a < dim; a++){ + divr[j] += dWji[a] * dx[a] * Voli; + gradC[j][a] += dWji[a] * Voli; + } + } + } + } + } + + // reverse gradC and divr, forward divr + comm_stage = 0; + comm_reverse = dim * dim + 1; + comm_forward = 1; + if (newton) comm->reverse_comm(this); + comm->forward_comm(this); + + // calculate nsurface for local atoms + // Note, this isn't forwarded to ghosts + double maggC; + for (i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + maggC = 0.0; + for (a = 0;a < dim; a++) + maggC += gradC[i][a] * gradC[i][a]; + maggC = sqrt(maggC) + EPSILON; + maggC = 1.0 / maggC; + for (a = 0; a < dim; a++) + nsurface[i][a] = -gradC[i][a] * maggC; + } + } + + // Remove surface settings and assign new values + int nall = nlocal + atom->nghost; + int test; + + for (i = 0; i < nall; i++) { + status[i] &= SURFACEMASK; + if (mask[i] & groupbit) { + if (threshold_style == DIVR) + test = divr[i] < threshold_divr; + else + test = coordination[i] < threshold_z; + + // Treat nonfluid particles as bulk + if (status[i] & PHASECHECK) + test = 0; + + if (test) { + if (coordination[i] < threshold_splash) + status[i] |= STATUS_SPLASH; + else + status[i] |= STATUS_SURFACE; + rsurface[i] = 0.0; + } else { + status[i] |= STATUS_BULK; + rsurface[i] = cut; + } + } + } + + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + fluidi = !(status[i] & PHASECHECK); + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + fluidj = !(status[j] & PHASECHECK); + + dx[0] = xtmp - x[j][0]; + dx[1] = ytmp - x[j][1]; + dx[2] = ztmp - x[j][2]; + rsq = lensq3(dx); + if (rsq < cutsq) { + if (fluidi) { + if ((status[i] & STATUS_BULK) && (status[j] & STATUS_SURFACE)) { + status[i] &= SURFACEMASK; + status[i] |= STATUS_LAYER; + } + + if (status[j] & STATUS_SURFACE) + rsurface[i] = MIN(rsurface[i], sqrt(rsq)); + } + + if (fluidj && (j < nlocal || newton)) { + if ((status[j] & STATUS_BULK) && (status[j] & PHASECHECK) && (status[i] & STATUS_SURFACE)) { + status[j] &= SURFACEMASK; + status[j] |= STATUS_LAYER; + } + + if (status[i] & STATUS_SURFACE) + rsurface[j] = MIN(rsurface[j], sqrt(rsq)); + } + } + } + } + + // clear normal vectors for non-surface particles + + for (i = 0; i < nall; i++) { + if (mask[i] & groupbit) { + if (!(status[i] & STATUS_SURFACE)) + for (a = 0; a < dim; a++) + nsurface[i][a] = 0.0; + } + } + + // forward/reverse status and rsurface + comm_stage = 1; + comm_reverse = 2; + comm_forward = 2; + if (newton) comm->reverse_comm(this); + comm->forward_comm(this); +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRHEOSurface::pack_reverse_comm(int n, int first, double *buf) +{ + int i,a,b,k,m,last; + int dim = domain->dimension; + int *status = atom->rheo_status; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (comm_stage == 0) { + buf[m++] = divr[i]; + for (a = 0; a < dim; a ++ ) + for (b = 0; b < dim; b ++) + buf[m++] = gradC[i][a * dim + b]; + } else if (comm_stage == 1) { + buf[m++] = (double) status[i]; + buf[m++] = rsurface[i]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOSurface::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,a,b,k,j,m; + int dim = domain->dimension; + int *status = atom->rheo_status; + int tmp1; + double tmp2; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + if (comm_stage == 0) { + divr[j] += buf[m++]; + for (a = 0; a < dim; a ++ ) + for (b = 0; b < dim; b ++) + gradC[j][a * dim + b] += buf[m++]; + } else if (comm_stage == 1) { + tmp1 = (int) buf[m++]; + if ((status[j] & STATUS_BULK) && (tmp1 & STATUS_LAYER)) { + status[j] &= SURFACEMASK; + status[j] |= STATUS_LAYER; + } + tmp2 = buf[m++]; + rsurface[j] = MIN(rsurface[j], tmp2); + } + } +} + + +/* ---------------------------------------------------------------------- */ + +int ComputeRHEOSurface::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int i,j,a,b,k,m; + int *status = atom->rheo_status; + m = 0; + + for (i = 0; i < n; i++) { + j = list[i]; + if (comm_stage == 0) { + buf[m++] = divr[j]; + } else if (comm_stage == 1) { + buf[m++] = (double) status[j]; + buf[m++] = rsurface[j]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOSurface::unpack_forward_comm(int n, int first, double *buf) +{ + int i, k, a, b, m, last; + int *status = atom->rheo_status; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (comm_stage == 0) { + divr[i] = buf[m++]; + } else if (comm_stage == 1) { + status[i] = (int) buf[m++]; + rsurface[i] = buf[m++]; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOSurface::grow_arrays(int nmax) +{ + int dim = domain->dimension; + + memory->grow(divr, nmax, "rheo/surface:divr"); + memory->grow(rsurface, nmax, "rheo/surface:rsurface"); + memory->grow(nsurface, nmax, dim, "rheo/surface:nsurface"); + memory->grow(B, nmax, dim * dim, "rheo/surface:B"); + memory->grow(gradC, nmax, dim * dim, "rheo/surface:gradC"); + + nmax_store = nmax; +} diff --git a/src/RHEO/compute_rheo_surface.h b/src/RHEO/compute_rheo_surface.h new file mode 100644 index 0000000000..044ff470c6 --- /dev/null +++ b/src/RHEO/compute_rheo_surface.h @@ -0,0 +1,59 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(RHEO/SURFACE,ComputeRHEOSurface) +// clang-format on +#else + +#ifndef LMP_COMPUTE_RHEO_SURFACE_H +#define LMP_COMPUTE_RHEO_SURFACE_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeRHEOSurface : public Compute { + public: + ComputeRHEOSurface(class LAMMPS *, int, char **); + ~ComputeRHEOSurface() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + + double **nsurface, *rsurface, *divr; + class FixRHEO *fix_rheo; + + private: + int surface_style, nmax_store, threshold_z, threshold_splash, interface_flag; + int threshold_style, comm_stage; + + double cut, cutsq, *rho0, threshold_divr; + double **B, **gradC; + + class NeighList *list; + class ComputeRHEOKernel *compute_kernel; + class ComputeRHEOInterface *compute_interface; + + void grow_arrays(int); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/compute_rheo_vshift.cpp b/src/RHEO/compute_rheo_vshift.cpp new file mode 100644 index 0000000000..c06ef533ac --- /dev/null +++ b/src/RHEO/compute_rheo_vshift.cpp @@ -0,0 +1,321 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL), Thomas O'Connor (CMU), Eric Palermo (CMU) +----------------------------------------------------------------------- */ + +#include "compute_rheo_vshift.h" + +#include "atom.h" +#include "comm.h" +#include "compute_rheo_interface.h" +#include "compute_rheo_kernel.h" +#include "compute_rheo_surface.h" +#include "domain.h" +#include "error.h" +#include "fix_rheo.h" +#include "force.h" +#include "memory.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" + +#include "update.h" + +using namespace LAMMPS_NS; +using namespace RHEO_NS; + +/* ---------------------------------------------------------------------- */ + +ComputeRHEOVShift::ComputeRHEOVShift(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), vshift(nullptr), fix_rheo(nullptr), + compute_kernel(nullptr), compute_interface(nullptr), compute_surface(nullptr) +{ + if (narg != 3) error->all(FLERR,"Illegal compute RHEO/VShift command"); + + comm_reverse = 3; + surface_flag = 0; + + nmax_store = atom->nmax; + memory->create(vshift, nmax_store, 3, "rheo:vshift"); +} + +/* ---------------------------------------------------------------------- */ + +ComputeRHEOVShift::~ComputeRHEOVShift() +{ + memory->destroy(vshift); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOVShift::init() +{ + neighbor->add_request(this, NeighConst::REQ_DEFAULT); + + surface_flag = fix_rheo->surface_flag; + interface_flag = fix_rheo->interface_flag; + + compute_kernel = fix_rheo->compute_kernel; + compute_interface = fix_rheo->compute_interface; + compute_surface = fix_rheo->compute_surface; + + rho0 = fix_rheo->rho0; + cut = fix_rheo->cut; + cutsq = cut * cut; + cutthird = cut / 3.0; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOVShift::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOVShift::compute_peratom() +{ + int i, j, a, b, ii, jj, jnum, itype, jtype; + int fluidi, fluidj; + double xtmp, ytmp, ztmp, rsq, r, rinv; + double w, wp, dr, w0, w4, vmag, prefactor; + double imass, jmass, voli, volj, rhoi, rhoj; + double dx[3], vi[3], vj[3]; + int dim = domain->dimension; + + int *jlist; + int inum, *ilist, *numneigh, **firstneigh; + + int *type = atom->type; + int *status = atom->rheo_status; + int *mask = atom->mask; + double **x = atom->x; + double **v = atom->v; + double *rho = atom->rho; + double *mass = atom->mass; + + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + if (nmax_store < atom->nmax) { + memory->grow(vshift, atom->nmax, 3, "rheo:vshift"); + nmax_store = atom->nmax; + } + + for (i = 0; i < nall; i++) + for (a = 0; a < dim; a++) + vshift[i][a] = 0.0; + + for (a = 0; a < 3; a++) { + vi[a] = 0.0; + vj[a] = 0.0; + } + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + imass = mass[itype]; + fluidi = !(status[i] & PHASECHECK); + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + fluidj = !(status[j] & PHASECHECK); + if ((!fluidi) && (!fluidj)) continue; + + // Will skip shifting in FixRHEO initial integrate, but also skip here to save time + if ((status[i] & STATUS_NO_SHIFT) && (status[j] & STATUS_NO_SHIFT)) continue; + + dx[0] = xtmp - x[j][0]; + dx[1] = ytmp - x[j][1]; + dx[2] = ztmp - x[j][2]; + rsq = dx[0] * dx[0] + dx[1] * dx[1] + dx[2] * dx[2]; + + if (rsq < cutsq) { + jtype = type[j]; + jmass = mass[jtype]; + + r = sqrt(rsq); + rinv = 1 / r; + + for (a = 0; a < dim; a++) { + vi[a] = v[i][a]; + vj[a] = v[j][a]; + } + + rhoi = rho[i]; + rhoj = rho[j]; + + // Add corrections for walls + if (interface_flag) { + if (fluidi && (!fluidj)) { + compute_interface->correct_v(vj, vi, j, i); + rhoj = compute_interface->correct_rho(j, i); + } else if ((!fluidi) && fluidj) { + compute_interface->correct_v(vi, vj, i, j); + rhoi = compute_interface->correct_rho(i, j); + } else if ((!fluidi) && (!fluidj)) { + rhoi = rho0[itype]; + rhoj = rho0[jtype]; + } + } + + voli = imass / rhoi; + volj = jmass / rhoj; + + wp = compute_kernel->calc_dw(i, j, dx[0], dx[1], dx[2], r); + w = compute_kernel->calc_w(i, j, dx[0], dx[1], dx[2], r); + w0 = compute_kernel->calc_w(i, j, 0, 0, 0, cutthird); // dx, dy, dz irrelevant + w4 = w * w * w * w / (w0 * w0 * w0 * w0); + dr = -2 * cutthird * (1 + 0.2 * w4) * wp * rinv; + + if ((mask[i] & groupbit) && fluidi) { + vmag = sqrt(vi[0] * vi[0] + vi[1] * vi[1] + vi[2] * vi[2]); + prefactor = vmag * volj * dr; + + vshift[i][0] += prefactor * dx[0]; + vshift[i][1] += prefactor * dx[1]; + vshift[i][2] += prefactor * dx[2]; + } + + if (newton_pair || j < nlocal) { + if ((mask[j] & groupbit) && fluidj) { + vmag = sqrt(vj[0] * vj[0] + vj[1] * vj[1] + vj[2] * vj[2]); + prefactor = vmag * voli * dr; + + vshift[j][0] -= prefactor * dx[0]; + vshift[j][1] -= prefactor * dx[1]; + vshift[j][2] -= prefactor * dx[2]; + } + } + } + } + } + + if (newton_pair) comm->reverse_comm(this); +} + + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOVShift::correct_surfaces() +{ + if (!surface_flag) return; + + int i, a, b; + + int *status = atom->rheo_status; + int *mask = atom->mask; + double **nsurface = compute_surface->nsurface; + + int nlocal = atom->nlocal; + int dim = domain->dimension; + + double nx, ny, nz, vx, vy, vz, dot; + for (i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + + if (status[i] & PHASECHECK) continue; + + //if ((status[i] & STATUS_SURFACE) || (status[i] & STATUS_LAYER)) { + if (status[i] & STATUS_SURFACE) { + nx = nsurface[i][0]; + ny = nsurface[i][1]; + vx = vshift[i][0]; + vy = vshift[i][1]; + + dot = nx * vx + ny * vy; + if (dim == 3) { + nz = nsurface[i][2]; + vz = vshift[i][2]; + dot += nz * vz; + } + + // Allowing shifting into the bulk + if (dot < 0.0) continue; + + vshift[i][0] = (1 - nx * nx) * vx - nx * ny * vy; + vshift[i][1] = (1 - ny * ny) * vy - nx * ny * vx; + if (dim == 3) { + vshift[i][0] -= nx * nz * vz; + vshift[i][1] -= ny * nz * vz; + vshift[i][2] = (1 - nz * nz) * vz - nz * ny * vy - nx * nz * vx; + } else { + vshift[i][2] = 0.0; + } + } else if (status[i] & STATUS_SPLASH) { + vshift[i][0] = 0.0; + vshift[i][1] = 0.0; + vshift[i][2] = 0.0; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRHEOVShift::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++] = vshift[i][0]; + buf[m++] = vshift[i][1]; + buf[m++] = vshift[i][2]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRHEOVShift::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + vshift[j][0] += buf[m++]; + vshift[j][1] += buf[m++]; + vshift[j][2] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double ComputeRHEOVShift::memory_usage() +{ + double bytes = 3 * nmax_store * sizeof(double); + return bytes; +} diff --git a/src/RHEO/compute_rheo_vshift.h b/src/RHEO/compute_rheo_vshift.h new file mode 100644 index 0000000000..485c6525f3 --- /dev/null +++ b/src/RHEO/compute_rheo_vshift.h @@ -0,0 +1,57 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(RHEO/VSHIFT,ComputeRHEOVShift) +// clang-format on +#else + +#ifndef LMP_COMPUTE_RHEO_VSHIFT_H +#define LMP_COMPUTE_RHEO_VSHIFT_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeRHEOVShift : public Compute { + public: + ComputeRHEOVShift(class LAMMPS *, int, char **); + ~ComputeRHEOVShift() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + double memory_usage() override; + void correct_surfaces(); + double **vshift; + + class FixRHEO *fix_rheo; + + private: + int nmax_store; + double dtv, cut, cutsq, cutthird; + int surface_flag, interface_flag; + double *rho0; + + class NeighList *list; + class ComputeRHEOInterface *compute_interface; + class ComputeRHEOKernel *compute_kernel; + class ComputeRHEOSurface *compute_surface; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/fix_rheo.cpp b/src/RHEO/fix_rheo.cpp new file mode 100644 index 0000000000..f70b9e121f --- /dev/null +++ b/src/RHEO/fix_rheo.cpp @@ -0,0 +1,515 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL), Thomas O'Connor (CMU), Eric Palermo (CMU) +----------------------------------------------------------------------- */ + +#include "fix_rheo.h" + +#include "atom.h" +#include "citeme.h" +#include "compute_rheo_grad.h" +#include "compute_rheo_interface.h" +#include "compute_rheo_surface.h" +#include "compute_rheo_kernel.h" +#include "compute_rheo_rho_sum.h" +#include "compute_rheo_vshift.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "update.h" +#include "utils.h" + +using namespace LAMMPS_NS; +using namespace RHEO_NS; +using namespace FixConst; + +static const char cite_rheo[] = + "@article{PalermoInPrep,\n" + " journal = {in prep},\n" + " title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows},\n" + " year = {2024},\n" + " author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor},\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), compute_grad(nullptr), compute_kernel(nullptr), compute_surface(nullptr), + compute_interface(nullptr), compute_rhosum(nullptr), compute_vshift(nullptr), rho0(nullptr), csq(nullptr) +{ + time_integrate = 1; + + viscosity_fix_defined = 0; + pressure_fix_defined = 0; + thermal_fix_defined = 0; + oxidation_fix_defined = 0; + + thermal_flag = 0; + rhosum_flag = 0; + shift_flag = 0; + interface_flag = 0; + surface_flag = 0; + oxidation_flag = 0; + self_mass_flag = 0; + + int i; + int n = atom->ntypes; + memory->create(rho0, n + 1, "rheo:rho0"); + memory->create(csq, n + 1, "rheo:csq"); + for (i = 1; i <= n; i++) { + rho0[i] = 1.0; + csq[i] = 1.0; + } + + if (igroup != 0) + error->all(FLERR, "fix rheo command requires group all"); + + if (atom->pressure_flag != 1) + error->all(FLERR, "fix rheo command requires atom_style with pressure"); + if (atom->rho_flag != 1) + error->all(FLERR, "fix rheo command requires atom_style with density"); + if (atom->viscosity_flag != 1) + error->all(FLERR, "fix rheo command requires atom_style with viscosity"); + if (atom->rheo_status_flag != 1) + error->all(FLERR, "fix rheo command requires atom_style with status"); + + if (narg < 5) + utils::missing_cmd_args(FLERR, "fix rheo", error); + + cut = utils::numeric(FLERR, arg[3], false, lmp); + if (strcmp(arg[4], "quintic") == 0) { + kernel_style = QUINTIC; + } else if (strcmp(arg[4], "wendland/c4") == 0) { + kernel_style = WENDLANDC4; + } else if (strcmp(arg[4], "RK0") == 0) { + kernel_style = RK0; + } else if (strcmp(arg[4], "RK1") == 0) { + kernel_style = RK1; + } else if (strcmp(arg[4], "RK2") == 0) { + kernel_style = RK2; + } else error->all(FLERR, "Unknown kernel style {} in fix rheo", arg[4]); + zmin_kernel = utils::numeric(FLERR, arg[5], false, lmp); + + int iarg = 6; + while (iarg < narg){ + if (strcmp(arg[iarg], "shift") == 0) { + shift_flag = 1; + } else if (strcmp(arg[iarg], "thermal") == 0) { + thermal_flag = 1; + } else if (strcmp(arg[iarg], "surface/detection") == 0) { + surface_flag = 1; + if(iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo surface/detection", error); + if (strcmp(arg[iarg + 1], "coordination") == 0) { + surface_style = COORDINATION; + zmin_surface = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); + zmin_splash = utils::inumeric(FLERR, arg[iarg + 3], false, lmp); + } else if (strcmp(arg[iarg + 1], "divergence") == 0) { + surface_style = DIVR; + divr_surface = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + zmin_splash = utils::inumeric(FLERR, arg[iarg + 3], false, lmp); + } else { + error->all(FLERR, "Illegal surface/detection option in fix rheo, {}", arg[iarg + 1]); + } + + iarg += 3; + } else if (strcmp(arg[iarg], "interface/reconstruct") == 0) { + interface_flag = 1; + } else if (strcmp(arg[iarg], "rho/sum") == 0) { + rhosum_flag = 1; + } else if (strcmp(arg[iarg], "self/mass") == 0) { + self_mass_flag = 1; + } else if (strcmp(arg[iarg], "density") == 0) { + if (iarg + n >= narg) utils::missing_cmd_args(FLERR, "fix rheo density", error); + for (i = 1; i <= n; i++) + rho0[i] = utils::numeric(FLERR, arg[iarg + i], false, lmp); + iarg += n; + } else if (strcmp(arg[iarg], "speed/sound") == 0) { + if (iarg + n >= narg) utils::missing_cmd_args(FLERR, "fix rheo speed/sound", error); + for (i = 1; i <= n; i++) { + csq[i] = utils::numeric(FLERR, arg[iarg + i], false, lmp); + csq[i] *= csq[i]; + } + iarg += n; + } else { + error->all(FLERR, "Illegal fix rheo command: {}", arg[iarg]); + } + iarg += 1; + } + + if (self_mass_flag && (!rhosum_flag)) + error->all(FLERR, "Cannot use self/mass setting without rho/sum"); + + if (lmp->citeme) lmp->citeme->add(cite_rheo); +} + +/* ---------------------------------------------------------------------- */ + +FixRHEO::~FixRHEO() +{ + if (compute_kernel) modify->delete_compute("rheo_kernel"); + if (compute_grad) modify->delete_compute("rheo_grad"); + if (compute_interface) modify->delete_compute("rheo_interface"); + if (compute_surface) modify->delete_compute("rheo_surface"); + if (compute_rhosum) modify->delete_compute("rheo_rhosum"); + if (compute_vshift) modify->delete_compute("rheo_vshift"); + + memory->destroy(csq); + memory->destroy(rho0); +} + + +/* ---------------------------------------------------------------------- + Create necessary internal computes +------------------------------------------------------------------------- */ + +void FixRHEO::post_constructor() +{ + compute_kernel = dynamic_cast(modify->add_compute( + fmt::format("rheo_kernel all RHEO/KERNEL {}", kernel_style))); + compute_kernel->fix_rheo = this; + + std::string cmd = "rheo_grad all RHEO/GRAD velocity rho viscosity"; + if (thermal_flag) cmd += " energy"; + compute_grad = dynamic_cast(modify->add_compute(cmd)); + compute_grad->fix_rheo = this; + + if (rhosum_flag) { + compute_rhosum = dynamic_cast(modify->add_compute( + fmt::format("rheo_rhosum all RHEO/RHO/SUM {}", self_mass_flag))); + compute_rhosum->fix_rheo = this; + } + + if (shift_flag) { + compute_vshift = dynamic_cast(modify->add_compute( + "rheo_vshift all RHEO/VSHIFT")); + compute_vshift->fix_rheo = this; + } + + if (interface_flag) { + compute_interface = dynamic_cast(modify->add_compute( + "rheo_interface all RHEO/INTERFACE")); + compute_interface->fix_rheo = this; + } + + if (surface_flag) { + compute_surface = dynamic_cast(modify->add_compute( + "rheo_surface all RHEO/SURFACE")); + compute_surface->fix_rheo = this; + } +} + +/* ---------------------------------------------------------------------- */ + +int FixRHEO::setmask() +{ + int mask = 0; + mask |= INITIAL_INTEGRATE; + mask |= FINAL_INTEGRATE; + mask |= PRE_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEO::init() +{ + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; + + if (modify->get_fix_by_style("^rheo$").size() > 1) + error->all(FLERR, "Can only specify one instance of fix rheo"); + + if (atom->rheo_status_flag != 1) + error->all(FLERR,"fix rheo command requires atom property status"); + if (atom->rho_flag != 1) + error->all(FLERR,"fix rheo command requires atom property rho"); + if (atom->pressure_flag != 1) + error->all(FLERR,"fix rheo command requires atom property pressure"); + if (atom->viscosity_flag != 1) + error->all(FLERR,"fix rheo command requires atom property viscosity"); + + if (thermal_flag) { + if (atom->esph_flag != 1) + error->all(FLERR,"fix rheo command requires atom property esph with thermal setting"); + if (atom->temperature_flag != 1) + error->all(FLERR,"fix rheo command requires atom property temperature with thermal setting"); + if (atom->heatflow_flag != 1) + error->all(FLERR,"fix rheo command requires atom property heatflow with thermal setting"); + if (atom->conductivity_flag != 1) + error->all(FLERR,"fix rheo command requires atom property conductivity with thermal setting"); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEO::setup_pre_force(int /*vflag*/) +{ + // Check to confirm accessory fixes do not preceed FixRHEO + // Note: fixes set this flag in setup_pre_force() + if (viscosity_fix_defined || pressure_fix_defined || thermal_fix_defined || oxidation_fix_defined) + error->all(FLERR, "Fix RHEO must be defined before all other RHEO fixes"); + + // Calculate surfaces + if (surface_flag) { + compute_kernel->compute_coordination(); + compute_surface->compute_peratom(); + } + + pre_force(0); +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEO::setup(int /*vflag*/) +{ + // Confirm all accessory fixes are defined + // Note: fixes set this flag in setup_pre_force() + if (!viscosity_fix_defined) + error->all(FLERR, "Missing fix rheo/viscosity"); + + if (!pressure_fix_defined) + error->all(FLERR, "Missing fix rheo/pressure"); + + if(thermal_flag && !thermal_fix_defined) + error->all(FLERR, "Missing fix rheo/thermal"); + + // Reset to zero for future runs + thermal_fix_defined = 0; + viscosity_fix_defined = 0; + pressure_fix_defined = 0; + oxidation_fix_defined = 0; + + if (rhosum_flag) + compute_rhosum->compute_peratom(); +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEO::initial_integrate(int /*vflag*/) +{ + // update v, x and rho of atoms in group + int i, a, b; + double dtfm, divu; + + int *type = atom->type; + int *mask = atom->mask; + int *status = atom->rheo_status; + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double *rho = atom->rho; + double *drho = atom->drho; + double *mass = atom->mass; + double *rmass = atom->rmass; + double **gradr = compute_grad->gradr; + double **gradv = compute_grad->gradv; + double **vshift; + if (shift_flag) + vshift = compute_vshift->vshift; + + int nlocal = atom->nlocal; + int rmass_flag = atom->rmass_flag; + int dim = domain->dimension; + + if (igroup == atom->firstgroup) + nlocal = atom->nfirst; + + //Density Half-step + for (i = 0; i < nlocal; i++) { + if (status[i] & STATUS_NO_INTEGRATION) continue; + + if (mask[i] & groupbit) { + if (rmass_flag) { + dtfm = dtf / rmass[i]; + } else { + dtfm = dtf / mass[type[i]]; + } + + v[i][0] += dtfm * f[i][0]; + v[i][1] += dtfm * f[i][1]; + v[i][2] += dtfm * f[i][2]; + } + } + + // Update gradients and interpolate solid properties + compute_grad->forward_fields(); // also forwards v and rho for chi + if (interface_flag) { + // Need to save, wiped in exchange + compute_interface->store_forces(); + compute_interface->compute_peratom(); + } + compute_grad->compute_peratom(); + + // Position half-step + for (i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + for (a = 0; a < dim; a++) { + x[i][a] += dtv * v[i][a]; + } + } + } + + // Update density using div(u) + if (!rhosum_flag) { + for (i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (status[i] & STATUS_NO_INTEGRATION) continue; + if (status[i] & PHASECHECK) continue; + + divu = 0; + for (a = 0; a < dim; a++) { + divu += gradv[i][a * (1 + dim)]; + } + rho[i] += dtf * (drho[i] - rho[i] * divu); + } + } + } + + // Shifting atoms + if (shift_flag) { + for (i = 0; i < nlocal; i++) { + + if (status[i] & STATUS_NO_SHIFT) continue; + if (status[i] & PHASECHECK) continue; + + if (mask[i] & groupbit) { + for (a = 0; a < dim; a++) { + x[i][a] += dtv * vshift[i][a]; + for (b = 0; b < dim; b++) { + v[i][a] += dtv * vshift[i][b] * gradv[i][a * dim + b]; + } + } + + if (!rhosum_flag) { + if (status[i] & PHASECHECK) continue; + for (a = 0; a < dim; a++) { + rho[i] += dtv * vshift[i][a] * gradr[i][a]; + } + } + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEO::pre_force(int /*vflag*/) +{ + compute_kernel->compute_coordination(); // Needed for rho sum + + if (rhosum_flag) + compute_rhosum->compute_peratom(); + + compute_kernel->compute_peratom(); + + if (interface_flag) { + // Note on first setup, have no forces for pressure to reference + compute_interface->compute_peratom(); + } + + // No need to forward v, rho, or T for compute_grad since already done + compute_grad->compute_peratom(); + compute_grad->forward_gradients(); + + if (shift_flag) + compute_vshift->compute_peratom(); + + // Remove temporary options + int *mask = atom->mask; + int *status = atom->rheo_status; + int nall = atom->nlocal + atom->nghost; + for (int i = 0; i < nall; i++) + if (mask[i] & groupbit) + status[i] &= OPTIONSMASK; + + // Calculate surfaces, update status + if (surface_flag) { + compute_surface->compute_peratom(); + if (shift_flag) + compute_vshift->correct_surfaces(); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEO::final_integrate() +{ + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) + nlocal = atom->nfirst; + + double dtfm, divu; + int i, a; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double **gradv = compute_grad->gradv; + double *rho = atom->rho; + double *drho = atom->drho; + double *mass = atom->mass; + double *rmass = atom->rmass; + int *type = atom->type; + int *mask = atom->mask; + int *status = atom->rheo_status; + + int rmass_flag = atom->rmass_flag; + int dim = domain->dimension; + + // Update velocity + for (i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (status[i] & STATUS_NO_INTEGRATION) continue; + + if (rmass_flag) { + dtfm = dtf / rmass[i]; + } else { + dtfm = dtf / mass[type[i]]; + } + + for (a = 0; a < dim; a++) { + v[i][a] += dtfm * f[i][a]; + } + } + } + + // Update density using divu + if (!rhosum_flag) { + for (i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (status[i] & STATUS_NO_INTEGRATION) continue; + if (status[i] & PHASECHECK) continue; + + divu = 0; + for (a = 0; a < dim; a++) { + divu += gradv[i][a * (1 + dim)]; + } + rho[i] += dtf * (drho[i] - rho[i] * divu); + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEO::reset_dt() +{ + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; +} diff --git a/src/RHEO/fix_rheo.h b/src/RHEO/fix_rheo.h new file mode 100644 index 0000000000..8c62197fcd --- /dev/null +++ b/src/RHEO/fix_rheo.h @@ -0,0 +1,108 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(rheo,FixRHEO) +// clang-format on +#else + +#ifndef LMP_FIX_RHEO_H +#define LMP_FIX_RHEO_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixRHEO : public Fix { + public: + FixRHEO(class LAMMPS *, int, char **); + ~FixRHEO() override; + int setmask() override; + void post_constructor() override; + void init() override; + void setup_pre_force(int) override; + void setup(int) override; + void pre_force(int) override; + void initial_integrate(int) override; + void final_integrate() override; + void reset_dt() override; + + // Model parameters + double cut; + double *rho0, *csq; + int self_mass_flag; + int zmin_kernel, zmin_surface, zmin_splash; + int kernel_style, surface_style; + double divr_surface; + + // Accessory fixes/computes + int thermal_flag; + int rhosum_flag; + int shift_flag; + int interface_flag; + int surface_flag; + int oxidation_flag; + + int viscosity_fix_defined; + int pressure_fix_defined; + int thermal_fix_defined; + int oxidation_fix_defined; + + class ComputeRHEOGrad *compute_grad; + class ComputeRHEOKernel *compute_kernel; + class ComputeRHEOInterface *compute_interface; + class ComputeRHEOSurface *compute_surface; + class ComputeRHEORhoSum *compute_rhosum; + class ComputeRHEOVShift *compute_vshift; + + protected: + double dtv, dtf; +}; + +namespace RHEO_NS { + + enum {QUINTIC, WENDLANDC4, RK0, RK1, RK2}; + enum {COORDINATION, DIVR}; + + // Status variables + enum Status{ + // Phase status + STATUS_SOLID = 1 << 0, + // Gap for future phase: STATUS_ = 1 << 1, + + // Surface status + STATUS_BULK = 1 << 2, + STATUS_LAYER = 1 << 3, + STATUS_SURFACE = 1 << 4, + STATUS_SPLASH = 1 << 5, + + // Temporary status options - reset in preforce + STATUS_NO_SHIFT = 1 << 6, + STATUS_NO_INTEGRATION = 1 << 7, + STATUS_FREEZING = 1 << 8, + STATUS_MELTING = 1 << 9 + }; + + // Masks and their inverses + #define PHASEMASK 0xFFFFFFFC // 11111111111111111111111111111100 + #define PHASECHECK 0x00000003 // 00000000000000000000000000000011 + #define SURFACEMASK 0xFFFFFFC3 // 11111111111111111111111111000011 + #define SURFACECHECK 0x0000003C // 00000000000000000000000000111100 + #define OPTIONSMASK 0xFFFFFC3F // 11111111111111111111110000111111 + +} // namespace RHEO_NS +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/fix_rheo_oxidation.cpp b/src/RHEO/fix_rheo_oxidation.cpp new file mode 100644 index 0000000000..a51f2feb95 --- /dev/null +++ b/src/RHEO/fix_rheo_oxidation.cpp @@ -0,0 +1,296 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL) +----------------------------------------------------------------------- */ + +#include "fix_rheo_oxidation.h" + +#include "atom.h" +#include "atom_vec.h" +#include "citeme.h" +#include "comm.h" +#include "compute_rheo_surface.h" +#include "error.h" +#include "fix_rheo.h" +#include "force.h" +#include "modify.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace RHEO_NS; +using namespace FixConst; +enum {NONE, CONSTANT}; + +static const char cite_rheo_oxide[] = + "@article{ApplMathModel.130.310,\n" + " title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum},\n" + " journal = {Applied Mathematical Modelling},\n" + " volume = {130},\n" + " pages = {310-326},\n" + " year = {2024},\n" + " issn = {0307-904X},\n" + " doi = {https://doi.org/10.1016/j.apm.2024.02.027},\n" + " author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer},\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +FixRHEOOxidation::FixRHEOOxidation(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), compute_surface(nullptr), fix_rheo(nullptr) +{ + if (narg != 6) error->all(FLERR,"Illegal fix command"); + + force_reneighbor = 1; + next_reneighbor = -1; + comm_forward = 3; + + cut = utils::numeric(FLERR, arg[3], false, lmp); + if (cut <= 0.0) error->all(FLERR, "Illegal bond cutoff {} in fix rheo/oxidation", cut); + + btype = utils::inumeric(FLERR, arg[4], false, lmp); + if (btype < 1 || btype > atom->nbondtypes) error->all(FLERR, "Illegal value {} for bond type in fix rheo/oxidation", btype); + + rsurf = utils::numeric(FLERR, arg[5], false, lmp); + if (rsurf <= 0.0) error->all(FLERR, "Illegal surface distance {} in fix rheo/oxidation", cut); + + cutsq = cut * cut; + + if (lmp->citeme) lmp->citeme->add(cite_rheo_oxide); +} + +/* ---------------------------------------------------------------------- */ + +FixRHEOOxidation::~FixRHEOOxidation() +{ +} + +/* ---------------------------------------------------------------------- */ + +int FixRHEOOxidation::setmask() +{ + int mask = 0; + mask |= POST_INTEGRATE; + mask |= PRE_FORCE; + mask |= POST_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOOxidation::init() +{ + auto fixes = modify->get_fix_by_style("^rheo$"); + if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use fix rheo/oxidation"); + fix_rheo = dynamic_cast(fixes[0]); + + if (cut > fix_rheo->cut) + error->all(FLERR, "Bonding length exceeds kernel cutoff"); + + if (rsurf >= fix_rheo->cut) + error->all(FLERR, "Surface distance must be less than kernel cutoff"); + + if (!force->bond) error->all(FLERR, "Must define a bond style with fix rheo/oxidation"); + if (!atom->avec->bonds_allow) error->all(FLERR, "Fix rheo/oxidation requires atom bonds"); + + int tmp1, tmp2; + index_nb = atom->find_custom("shell_nbond", tmp1, tmp2); + if (index_nb == -1) + error->all(FLERR, "Must use bond style rheo/shell to use fix rheo/oxidation"); + nbond = atom->ivector[index_nb]; + + // need a half neighbor list + auto req = neighbor->add_request(this, NeighConst::REQ_FULL); + req->set_cutoff(cut); +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOOxidation::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOOxidation::setup_pre_force(int /*vflag*/) +{ + // Not strictly required that this fix be after FixRHEO, + // but enforce to be consistent with other RHEO fixes + fix_rheo->oxidation_fix_defined = 1; + + if (!fix_rheo->surface_flag) error->all(FLERR, + "fix rheo/oxidation requires surface calculation in fix rheo"); + compute_surface = fix_rheo->compute_surface; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOOxidation::pre_force(int /*vflag*/) +{ +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOOxidation::post_integrate() +{ + int i, j, n, ii, jj, inum, jnum, bflag, fluidi, fluidj; + int *ilist, *jlist, *numneigh, **firstneigh; + double delx, dely, delz, rsq; + tagint tagi, tagj; + + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + tagint *tag = atom->tag; + tagint **bond_atom = atom->bond_atom; + int **bond_type = atom->bond_type; + int *num_bond = atom->num_bond; + int *mask = atom->mask; + int *status = atom->rheo_status; + double *rsurface = compute_surface->rsurface; + double **x = atom->x; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // Forward positions (after inititial integrate, before comm) + // Note: surface designation lags one timestep, acceptable error + comm->forward_comm(this); + + int added_bonds = 0; + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (!(mask[i] & groupbit)) continue; + + // Exclude particles that aren't solid or surface + fluidi = !(status[i] & PHASECHECK); + if (fluidi && (rsurface[i] > rsurf)) continue; + + tagi = tag[i]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + if (!(mask[j] & groupbit)) continue; + + fluidj = !(status[j] & PHASECHECK); + if (fluidj && (rsurface[j] > rsurf)) continue; + + // Skip solid-solid, leaves surface-surface or surface-solid + if ((!fluidi) && (!fluidj)) continue; + + tagj = tag[j]; + + // Ensure pair is always ordered to ensure numerical operations + // are identical to minimize the possibility that a bond straddling + // an mpi grid (newton off) isn't created on one proc but not the other + if (tagi < tagj) { + delx = x[i][0] - x[j][0]; + dely = x[i][1] - x[j][1]; + delz = x[i][2] - x[j][2]; + } else { + delx = x[j][0] - x[i][0]; + dely = x[j][1] - x[i][1]; + delz = x[j][2] - x[i][2]; + } + rsq = delx * delx + dely * dely + delz * delz; + if (rsq > cutsq) continue; + + // Check if already have an oxide bond + bflag = 0; + for (n = 0; n < num_bond[i]; n++) { + if (bond_type[i][n] == btype && bond_atom[i][n] == tagj) { + bflag = 1; + break; + } + } + if (bflag) continue; + + added_bonds += 1; + + // Add bonds to owned atoms + // If newton bond off, add to both, otherwise add to whichever has a smaller tag + + if (!newton_bond || (tagi < tagj)) { + if (num_bond[i] == atom->bond_per_atom) + error->one(FLERR,"New bond exceeded bonds per atom in fix rheo/oxidation for atom {}", tagi); + bond_type[i][num_bond[i]] = btype; + bond_atom[i][num_bond[i]] = tagj; + num_bond[i]++; + } + } + } + + int added_bonds_all; + MPI_Allreduce(&added_bonds, &added_bonds_all, 1, MPI_INT, MPI_SUM, world); + + if (added_bonds_all > 0) + next_reneighbor = update->ntimestep; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOOxidation::post_force(int /*vflag*/) +{ + int *status = atom->rheo_status; + int *num_bond = atom->num_bond; + for (int i = 0; i < atom->nlocal; i++) + if (num_bond[i] != 0) + status[i] |= STATUS_NO_SHIFT; +} + +/* ---------------------------------------------------------------------- */ + +int FixRHEOOxidation::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int i, j, k, m; + double **x = atom->x; + m = 0; + + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOOxidation::unpack_forward_comm(int n, int first, double *buf) +{ + int i, k, m, last; + double **x = atom->x; + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + } +} diff --git a/src/RHEO/fix_rheo_oxidation.h b/src/RHEO/fix_rheo_oxidation.h new file mode 100644 index 0000000000..6dddea867a --- /dev/null +++ b/src/RHEO/fix_rheo_oxidation.h @@ -0,0 +1,57 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(rheo/oxidation,FixRHEOOxidation) +// clang-format on +#else + +#ifndef LMP_FIX_RHEO_OXIDATION_H +#define LMP_FIX_RHEO_OXIDATION_H + +#include "fix.h" + +#include + +namespace LAMMPS_NS { + +class FixRHEOOxidation : public Fix { + public: + FixRHEOOxidation(class LAMMPS *, int, char **); + ~FixRHEOOxidation() override; + int setmask() override; + void init() override; + void init_list(int, class NeighList *) override; + void setup_pre_force(int) override; + void post_integrate() override; + void pre_force(int) override; + void post_force(int) override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + int *nbond; + double rsurf, cut; + + private: + int btype, index_nb; + double cutsq; + + class NeighList *list; + class ComputeRHEOSurface *compute_surface; + class FixRHEO *fix_rheo; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/fix_rheo_pressure.cpp b/src/RHEO/fix_rheo_pressure.cpp new file mode 100644 index 0000000000..82adf52012 --- /dev/null +++ b/src/RHEO/fix_rheo_pressure.cpp @@ -0,0 +1,254 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL), Thomas O'Connor (CMU) +----------------------------------------------------------------------- */ + +#include "fix_rheo_pressure.h" + +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "fix_rheo.h" +#include "memory.h" +#include "modify.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; +using namespace FixConst; +enum {NONE, LINEAR, CUBIC, TAITWATER, TAITGENERAL}; + +static constexpr double SEVENTH = 1.0 / 7.0; + +/* ---------------------------------------------------------------------- */ + +FixRHEOPressure::FixRHEOPressure(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), fix_rheo(nullptr), rho0(nullptr), csq(nullptr), rho0inv(nullptr), csqinv(nullptr), c_cubic(nullptr), tpower(nullptr), pbackground(nullptr), pressure_style(nullptr) +{ + if (narg < 4) error->all(FLERR,"Illegal fix command"); + + comm_forward = 1; + + // Currently can only have one instance of fix rheo/pressure + if (igroup != 0) + error->all(FLERR,"fix rheo/pressure command requires group all"); + + int i, nlo, nhi; + int n = atom->ntypes; + memory->create(pressure_style, n + 1, "rheo:pressure_style"); + memory->create(c_cubic, n + 1, "rheo:c_cubic"); + memory->create(tpower, n + 1, "rheo:tpower"); + memory->create(pbackground, n + 1, "rheo:pbackground"); + for (i = 1; i <= n; i++) pressure_style[i] = NONE; + + int iarg = 3; + while (iarg < narg) { + utils::bounds(FLERR, arg[iarg], 1, n, nlo, nhi, error); + + if (iarg + 1 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/pressure", error); + + if (strcmp(arg[iarg + 1], "linear") == 0) { + for (i = nlo; i <= nhi; i++) + pressure_style[i] = LINEAR; + } else if (strcmp(arg[iarg + 1], "tait/water") == 0) { + for (i = nlo; i <= nhi; i++) + pressure_style[i] = TAITWATER; + } else if (strcmp(arg[iarg + 1], "tait/general") == 0) { + if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/pressure tait", error); + + double tpower_one = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + double pbackground_one = utils::numeric(FLERR, arg[iarg + 3], false, lmp); + iarg += 2; + + for (i = nlo; i <= nhi; i++) { + pressure_style[i] = TAITGENERAL; + tpower[i] = tpower_one; + pbackground[i] = pbackground_one; + } + } else if (strcmp(arg[iarg + 1], "cubic") == 0) { + if (iarg + 2 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/pressure cubic", error); + + double c_cubic_one = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + iarg += 1; + + for (i = nlo; i <= nhi; i++) { + pressure_style[i] = CUBIC; + c_cubic[i] = c_cubic_one; + } + } else { + error->all(FLERR,"Illegal fix command, {}", arg[iarg]); + } + iarg += 2; + } + + for (i = 1; i <= n; i++) + if (pressure_style[i] == NONE) + error->all(FLERR,"Must specify pressure for atom type {} in fix/rheo/pressure", i); +} + +/* ---------------------------------------------------------------------- */ + +FixRHEOPressure::~FixRHEOPressure() +{ + memory->destroy(pressure_style); + memory->destroy(csqinv); + memory->destroy(rho0inv); + memory->destroy(c_cubic); + memory->destroy(tpower); + memory->destroy(pbackground); +} + +/* ---------------------------------------------------------------------- */ + +int FixRHEOPressure::setmask() +{ + int mask = 0; + mask |= PRE_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOPressure::init() +{ + auto fixes = modify->get_fix_by_style("^rheo$"); + if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use fix rheo/pressure"); + fix_rheo = dynamic_cast(fixes[0]); + + csq = fix_rheo->csq; + rho0 = fix_rheo->rho0; + + int n = atom->ntypes; + memory->create(csqinv, n + 1, "rheo:rho0inv"); + memory->create(rho0inv, n + 1, "rheo:rho0inv"); + for (int i = 0; i <= n; i++) { + csqinv[i] = 1.0 / csq[i]; + rho0inv[i] = 1.0 / rho0[i]; + } + + if (modify->get_fix_by_style("rheo/pressure").size() > 1) + error->all(FLERR, "Can only specify one instance of fix rheo/pressure"); +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOPressure::setup_pre_force(int /*vflag*/) +{ + fix_rheo->pressure_fix_defined = 1; + pre_force(0); +} + +/* ---------------------------------------------------------------------- + Update (and forward) pressure every timestep +------------------------------------------------------------------------- */ + +void FixRHEOPressure::pre_force(int /*vflag*/) +{ + int i; + double dr, rr3, rho_ratio; + + int *mask = atom->mask; + int *type = atom->type; + double *rho = atom->rho; + double *pressure = atom->pressure; + + int nlocal = atom->nlocal; + + for (i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + pressure[i] = calc_pressure(rho[i], type[i]); + + if (comm_forward) comm->forward_comm(this); +} + +/* ---------------------------------------------------------------------- */ + +int FixRHEOPressure::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int i,j,k,m; + double *pressure = atom->pressure; + m = 0; + + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = pressure[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOPressure::unpack_forward_comm(int n, int first, double *buf) +{ + int i, k, m, last; + double *pressure = atom->pressure; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + pressure[i] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +double FixRHEOPressure::calc_pressure(double rho, int type) +{ + double p, dr, rr3, rho_ratio; + + if (pressure_style[type] == LINEAR) { + p = csq[type] * (rho - rho0[type]); + } else if (pressure_style[type] == CUBIC) { + dr = rho - rho0[type]; + p = csq[type] * (dr + c_cubic[type] * dr * dr * dr); + } else if (pressure_style[type] == TAITWATER) { + rho_ratio = rho * rho0inv[type]; + rr3 = rho_ratio * rho_ratio * rho_ratio; + p = csq[type] * rho0[type] * SEVENTH * (rr3 * rr3 * rho_ratio - 1.0); + } else if (pressure_style[type] == TAITGENERAL) { + rho_ratio = rho * rho0inv[type]; + p = csq[type] * rho0[type] * (pow(rho_ratio, tpower[type]) - 1.0) / tpower[type]; + p += pbackground[type]; + } + return p; +} + +/* ---------------------------------------------------------------------- */ + +double FixRHEOPressure::calc_rho(double p, int type) +{ + double rho, dr, rr3, rho_ratio; + + if (pressure_style[type] == LINEAR) { + rho = csqinv[type] * p + rho0[type]; + } else if (pressure_style[type] == CUBIC) { + error->one(FLERR, "Rho calculation from pressure not yet supported for cubic pressure equation"); + } else if (pressure_style[type] == TAITWATER) { + rho = pow(7.0 * p + csq[type] * rho0[type], SEVENTH); + rho *= pow(rho0[type], 6.0 * SEVENTH); + rho *= pow(csq[type], -SEVENTH); + } else if (pressure_style[type] == TAITGENERAL) { + p -= pbackground[type]; + rho = pow(tpower[type] * p + csq[type] * rho0[type], 1.0 / tpower[type]); + rho *= pow(rho0[type], 1.0 - 1.0 / tpower[type]); + rho *= pow(csq[type], -1.0 / tpower[type]); + } + return rho; +} diff --git a/src/RHEO/fix_rheo_pressure.h b/src/RHEO/fix_rheo_pressure.h new file mode 100644 index 0000000000..ca165b1ed5 --- /dev/null +++ b/src/RHEO/fix_rheo_pressure.h @@ -0,0 +1,50 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(rheo/pressure,FixRHEOPressure) +// clang-format on +#else + +#ifndef LMP_FIX_RHEO_PRESSURE_H +#define LMP_FIX_RHEO_PRESSURE_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixRHEOPressure : public Fix { + public: + FixRHEOPressure(class LAMMPS *, int, char **); + ~FixRHEOPressure() override; + int setmask() override; + void init() override; + void setup_pre_force(int) override; + void pre_force(int) override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + double calc_pressure(double, int); + double calc_rho(double, int); + + private: + double *c_cubic, *csq, *csqinv, *rho0, *rho0inv, *tpower, *pbackground; + int *pressure_style; + + class FixRHEO *fix_rheo; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/fix_rheo_thermal.cpp b/src/RHEO/fix_rheo_thermal.cpp new file mode 100644 index 0000000000..daa5b347a7 --- /dev/null +++ b/src/RHEO/fix_rheo_thermal.cpp @@ -0,0 +1,786 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL) +----------------------------------------------------------------------- */ + +#include "fix_rheo_thermal.h" + +#include "atom.h" +#include "atom_vec.h" +#include "citeme.h" +#include "comm.h" +#include "compute_rheo_grad.h" +#include "compute_rheo_vshift.h" +#include "domain.h" +#include "error.h" +#include "fix_rheo.h" +#include "fix_bond_history.h" +#include "fix_update_special_bonds.h" +#include "force.h" +#include "math_extra.h" +#include "memory.h" +#include "modify.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "pair.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace RHEO_NS; +using namespace FixConst; +enum {NONE, CONSTANT}; + +static const char cite_rheo_oxide[] = + "@article{ApplMathModel.130.310,\n" + " title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum},\n" + " journal = {Applied Mathematical Modelling},\n" + " volume = {130},\n" + " pages = {310-326},\n" + " year = {2024},\n" + " issn = {0307-904X},\n" + " doi = {https://doi.org/10.1016/j.apm.2024.02.027},\n" + " author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer},\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), fix_rheo(nullptr), compute_grad(nullptr), compute_vshift(nullptr), + Tc(nullptr), kappa(nullptr), cv(nullptr), L(nullptr), + Tc_style(nullptr), kappa_style(nullptr), cv_style(nullptr), L_style(nullptr), + fix_update_special_bonds(nullptr) +{ + if (narg < 4) error->all(FLERR,"Illegal fix command"); + + force_reneighbor = 1; + next_reneighbor = -1; + cut_bond = 0; + comm_forward = 0; + + // Currently can only have one instance of fix rheo/thermal + if (igroup != 0) + error->all(FLERR,"fix rheo/thermal command requires group all"); + + int i, nlo, nhi; + int n = atom->ntypes; + + memory->create(Tc_style, n + 1, "rheo:Tc_style"); + memory->create(kappa_style, n + 1, "rheo:kappa_style"); + memory->create(cv_style, n + 1, "rheo:cv_style"); + memory->create(L_style, n + 1, "rheo:L_style"); + + memory->create(Tc, n + 1, "rheo:Tc"); + memory->create(kappa, n + 1, "rheo:kappa"); + memory->create(cv, n + 1, "rheo:cv"); + memory->create(L, n + 1, "rheo:L"); + + for (i = 1; i <= n; i++) { + Tc_style[i] = NONE; + kappa_style[i] = NONE; + cv_style[i] = NONE; + L_style[i] = NONE; + } + + int iarg = 3; + while (iarg < narg) { + if (strcmp(arg[iarg],"conductivity") == 0) { + if (iarg + 2 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal conductivity", error); + utils::bounds(FLERR, arg[iarg + 1], 1, n, nlo, nhi, error); + + // Conductivity arguments + if (strcmp(arg[iarg + 2], "constant") == 0) { + if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal conductivity constant", error); + + double kappa_one = utils::numeric(FLERR, arg[iarg + 3], false, lmp); + if (kappa_one < 0.0) error->all(FLERR, "The conductivity must be positive"); + iarg += 2; + + for (i = nlo; i <= nhi; i++) { + kappa_style[i] = CONSTANT; + kappa[i] = kappa_one; + } + } else { + error->all(FLERR,"Illegal fix command, {}", arg[iarg + 2]); + } + + iarg += 2; + } else if (strcmp(arg[iarg], "specific/heat") == 0) { + if (iarg + 2 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal specific/heat", error); + utils::bounds(FLERR, arg[iarg + 1], 1, n, nlo, nhi, error); + + // Cv arguments + if (strcmp(arg[iarg + 2], "constant") == 0) { + if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal specific/heat constant", error); + + double cv_one = utils::numeric(FLERR, arg[iarg + 3], false, lmp); + if (cv_one < 0.0) error->all(FLERR, "The specific heat must be positive"); + iarg += 2; + + for (i = nlo; i <= nhi; i++) { + cv_style[i] = CONSTANT; + cv[i] = cv_one; + } + + } else { + error->all(FLERR,"Illegal fix command, {}", arg[iarg + 2]); + } + + iarg += 2; + } else if (strcmp(arg[iarg], "Tfreeze") == 0) { + if (iarg + 2 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal Tfreeze", error); + utils::bounds(FLERR, arg[iarg + 1], 1, n, nlo, nhi, error); + + // T freeze arguments + if (strcmp(arg[iarg + 2], "constant") == 0) { + if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal Tfreeze constant", error); + + double Tc_one = utils::numeric(FLERR, arg[iarg + 3], false, lmp); + iarg += 2; + + for (i = nlo; i <= nhi; i++) { + Tc_style[i] = CONSTANT; + Tc[i] = Tc_one; + } + + } else { + error->all(FLERR, "Illegal fix command, {}", arg[iarg + 2]); + } + + iarg += 2; + } else if (strcmp(arg[iarg], "latent/heat") == 0) { + if (iarg + 2 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal latent/heat", error); + utils::bounds(FLERR, arg[iarg + 1], 1, n, nlo, nhi, error); + + // Cv arguments + if (strcmp(arg[iarg + 2], "constant") == 0) { + if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal latent/heat constant", error); + + double L_one = utils::numeric(FLERR, arg[iarg + 3], false, lmp); + if (L_one < 0.0) error->all(FLERR, "The latent heat must be positive"); + iarg += 2; + + for (i = nlo; i <= nhi; i++) { + L_style[i] = CONSTANT; + L[i] = L_one; + } + + } else { + error->all(FLERR,"Illegal fix command, {}", arg[iarg + 2]); + } + + iarg += 2; + } else if (strcmp(arg[iarg], "react") == 0) { + if (iarg + 2 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal react", error); + cut_bond = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + btype = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + comm_forward = 4; + if (cut_bond <= 0.0) error->all(FLERR, "Illegal max bond length must be greater than zero");\ + if (btype < 1 || btype > atom->nbondtypes) error->all(FLERR, "Illegal value for bond type"); + + cutsq_bond = cut_bond * cut_bond; + iarg += 3; + } else { + error->all(FLERR,"Illegal fix command, {}", arg[iarg]); + } + } + + + for (i = 1; i <= n; i++) { + if (cv_style[i] == NONE) + error->all(FLERR, "Must specify specific/heat for atom type {} in fix/rheo/thermal", i); + if (kappa_style[i] == NONE) + error->all(FLERR, "Must specify conductivity for atom type {} in fix/rheo/thermal", i); + if (Tc_style[i] == NONE && L_style[i] != NONE) + error->all(FLERR, "Must specify critical temperature for atom type {} to use latent heat in fix rheo/thermal", i); + } + + if (lmp->citeme) lmp->citeme->add(cite_rheo_oxide); +} + +/* ---------------------------------------------------------------------- */ + +FixRHEOThermal::~FixRHEOThermal() +{ + // Remove custom property if it exists + int tmp1, tmp2, index; + index = atom->find_custom("rheo_conductivity", tmp1, tmp2); + if (index != -1) atom->remove_custom(index, 1, 0); + + memory->destroy(cv_style); + memory->destroy(Tc_style); + memory->destroy(kappa_style); + memory->destroy(L_style); + memory->destroy(cv); + memory->destroy(Tc); + memory->destroy(kappa); + memory->destroy(L); +} + +/* ---------------------------------------------------------------------- */ + +int FixRHEOThermal::setmask() +{ + int mask = 0; + mask |= INITIAL_INTEGRATE; + mask |= POST_INTEGRATE; + mask |= POST_NEIGHBOR; + mask |= PRE_FORCE; + mask |= FINAL_INTEGRATE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOThermal::init() +{ + auto fixes = modify->get_fix_by_style("^rheo$"); + if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use fix rheo/viscosity"); + fix_rheo = dynamic_cast(fixes[0]); + cut_kernel = fix_rheo->cut; + + if (cut_bond > cut_kernel) + error->all(FLERR, "Bonding length exceeds kernel cutoff"); + + if (!fix_rheo->thermal_flag) + error->all(FLERR, "Need to define thermal setting in fix rheo"); + compute_grad = fix_rheo->compute_grad; + compute_vshift = fix_rheo->compute_vshift; + + dt = update->dt; + dth = 0.5 * update->dt; + + if (atom->esph_flag != 1) + error->all(FLERR, "fix rheo/thermal command requires atom property esph"); + if (atom->temperature_flag != 1) + error->all(FLERR, "fix rheo/thermal command requires atom property temperature"); + if (atom->heatflow_flag != 1) + error->all(FLERR, "fix rheo/thermal command requires atom property heatflow"); + if (atom->conductivity_flag != 1) + error->all(FLERR, "fix rheo/thermal command requires atom property conductivity"); + + if (cut_bond > 0.0) { + if (!force->bond) error->all(FLERR, "Must define a bond style to use reactive bond generation with fix rheo/thermal"); + if (!atom->avec->bonds_allow) error->all(FLERR, "Reactive bond generation in fix rheo/thermal requires atom bonds"); + + // all special weights must be 1.0 (no special neighbors) or there must be an instance of fix update/special/bonds + if (force->special_lj[0] != 1.0 || force->special_lj[1] != 1.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) { + auto fixes = modify->get_fix_by_style("UPDATE_SPECIAL_BONDS"); + if (fixes.size() == 0) error->all(FLERR, "Without fix update/special/bonds, reactive bond generation in fix rheo/thermal requires special weights of 1.0"); + fix_update_special_bonds = dynamic_cast(fixes[0]); + } + + // must have newton off so both processors will search nlist to build bonds + if (force->newton_pair) + error->all(FLERR, "Need Newton off for reactive bond generation"); + + // need a half neighbor list, built only when particles freeze + auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); + req->set_cutoff(cut_kernel); + + // find instances of bond history to delete/shift data + histories = modify->get_fix_by_style("BOND_HISTORY"); + n_histories = histories.size(); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOThermal::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOThermal::setup_pre_force(int /*vflag*/) +{ + fix_rheo->thermal_fix_defined = 1; + + if (modify->get_fix_by_style("rheo/thermal").size() > 1) + error->all(FLERR, "More than one fix rheo/thermal defined"); + + post_neighbor(); + pre_force(0); +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOThermal::initial_integrate(int /*vflag*/) +{ + // update temperature from shifting + if (!fix_rheo->shift_flag) return; + int i, a; + + int *status = atom->rheo_status; + double *energy = atom->esph; + double **grade = compute_grad->grade; + double **vshift = compute_vshift->vshift; + + int nlocal = atom->nlocal; + int dim = domain->dimension; + + if (igroup == atom->firstgroup) + nlocal = atom->nfirst; + + for (i = 0; i < nlocal; i++) { + if (status[i] & STATUS_NO_SHIFT) continue; + for (a = 0; a < dim; a++) + energy[i] += dt * vshift[i][a] * grade[i][a]; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOThermal::post_integrate() +{ + int i, itype; + double cvi, Tci, Ti, Li; + + int *status = atom->rheo_status; + double *energy = atom->esph; + double *temperature = atom->temperature; + double *heatflow = atom->heatflow; + int *type = atom->type; + + int n_melt = 0; + int n_freeze = 0; + + //Integrate energy and check status + for (i = 0; i < atom->nlocal; i++) { + if (status[i] & STATUS_NO_INTEGRATION) continue; + + itype = type[i]; + cvi = calc_cv(i, itype); + energy[i] += dth * heatflow[i]; + temperature[i] = energy[i] / cvi; + + if (Tc_style[itype] != NONE) { + Ti = temperature[i]; + Tci = calc_Tc(i, itype); + + if (L_style[itype] != NONE) { + Li = calc_L(i, itype); + if (Ti > Tci) Ti = MAX(Tci, (energy[i] - Li) / cvi); + temperature[i] = Ti; + } + + // Check phase change if Ti != Tci + + if (Ti > Tci) { + // If solid, melt + if (status[i] & STATUS_SOLID) { + status[i] &= PHASEMASK; + status[i] |= STATUS_MELTING; + n_melt += 1; + } + } + + if (Ti < Tci) { + // If fluid, freeze + if (!(status[i] & STATUS_SOLID)) { + status[i] &= PHASEMASK; + status[i] |= STATUS_SOLID; + status[i] |= STATUS_FREEZING; + n_freeze += 1; + } + } + } + } + + int n_melt_all, n_freeze_all; + MPI_Allreduce(&n_melt, &n_melt_all, 1, MPI_INT, MPI_SUM, world); + MPI_Allreduce(&n_freeze, &n_freeze_all, 1, MPI_INT, MPI_SUM, world); + + if (cut_bond > 0 && (n_melt_all || n_freeze_all)) { + + // If a particle freezes, check if it already has bonds of that type + // If so, assume it was inserted as a solid particle + // Note: inserted solid particle may still shift one timestep + int *num_bond = atom->num_bond; + int **bond_type = atom->bond_type; + for (i = 0; i < atom->nlocal; i++) { + if (status[i] & STATUS_FREEZING) { + for (int n = 0; n < num_bond[i]; n++) { + if (bond_type[i][n] == btype) { + status[i] &= ~STATUS_FREEZING; + break; + } + } + } + } + + // Forward status + positions (after inititial integrate, before comm) + comm->forward_comm(this); + + if (n_freeze_all) create_bonds(); + if (n_melt_all) break_bonds(); + + next_reneighbor = update->ntimestep; + } +} + +/* ---------------------------------------------------------------------- + Only need to update non-evolving conductivity styles after atoms exchange +------------------------------------------------------------------------- */ + +void FixRHEOThermal::post_neighbor() +{ + int i, itype; + int *type = atom->type; + double *conductivity = atom->conductivity; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + + for (i = 0; i < nall; i++) { + itype = type[i]; + if (kappa_style[itype] == CONSTANT) + conductivity[i] = kappa[itype]; + } +} + +/* ---------------------------------------------------------------------- + Calculate temperature + In the future, update & forward evolving conductivity styles every timestep +------------------------------------------------------------------------- */ + +void FixRHEOThermal::pre_force(int /*vflag*/) +{ + int i, itype; + double cvi, Tci, Ti, Li; + + double *energy = atom->esph; + double *temperature = atom->temperature; + int *type = atom->type; + int *status = atom->rheo_status; + + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + + // Calculate temperature + for (i = 0; i < nall; i++) { + itype = type[i]; + cvi = calc_cv(i, itype); + temperature[i] = energy[i] / cvi; + + if (Tc_style[itype] != NONE) { + Ti = temperature[i]; + Tci = calc_Tc(i, itype); + + if (L_style[itype] != NONE) { + Li = calc_L(i, itype); + if (Ti > Tci) Ti = MAX(Tci, (energy[i] - Li) / cvi); + temperature[i] = Ti; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOThermal::final_integrate() +{ + int *status = atom->rheo_status; + double *energy = atom->esph; + double *heatflow = atom->heatflow; + + //Integrate energy + for (int i = 0; i < atom->nlocal; i++) { + if (status[i] & STATUS_NO_INTEGRATION) continue; + energy[i] += dth * heatflow[i]; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOThermal::reset_dt() +{ + dt = update->dt; + dth = 0.5 * update->dt; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOThermal::break_bonds() +{ + int m, n, nmax, i, j, melti, meltj; + + tagint *tag = atom->tag; + int *status = atom->rheo_status; + int **bond_type = atom->bond_type; + tagint **bond_atom = atom->bond_atom; + int *num_bond = atom->num_bond; + + int **bondlist = neighbor->bondlist; + int nbondlist = neighbor->nbondlist; + + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + + // Delete all bonds for local atoms that melt of a given type + for (int i = 0; i < nlocal; i++) { + melti = status[i] & STATUS_MELTING; + if (!melti) continue; + for (m = (num_bond[i] - 1); m >= 0; m--) { + if (bond_type[i][m] != btype) continue; + + j = atom->map(bond_atom[i][m]); + meltj = status[j] & STATUS_MELTING; + + nmax = num_bond[i] - 1; + if (m == nmax) { + if (n_histories > 0) + for (auto &ihistory: histories) + dynamic_cast(ihistory)->delete_history(i, m); + } else { + bond_type[i][m] = bond_type[i][nmax]; + bond_atom[i][m] = bond_atom[i][nmax]; + if (n_histories > 0) { + for (auto &ihistory: histories) { + auto fix_bond_history = dynamic_cast (ihistory); + fix_bond_history->shift_history(i, m, nmax); + fix_bond_history->delete_history(i, nmax); + } + } + } + bond_type[i][nmax] = 0; + num_bond[i]--; + + // Update special unless two owned atoms melt simultaneously then + // only update for atom with lower tag + if (fix_update_special_bonds) { + if ((i < nlocal) && (j < nlocal) && melti && meltj) { + if (tag[i] < tag[j]) { + fix_update_special_bonds->add_broken_bond(i, j); + } + } else { + fix_update_special_bonds->add_broken_bond(i, j); + } + } + } + } + + // Update bond list and break solid-melted bonds + for (n = 0; n < nbondlist; n++) { + + // skip bond if not correct type + if (bondlist[n][2] != btype) continue; + i = bondlist[n][0]; + j = bondlist[n][1]; + + melti = status[i] & STATUS_MELTING; + meltj = status[j] & STATUS_MELTING; + + if (!melti && !meltj) continue; + + bondlist[n][2] = 0; + + // Delete bonds for non-melted local atoms (shifting) + if (i < nlocal && !melti) { + for (m = 0; m < num_bond[i]; m++) { + if ((bond_atom[i][m] == tag[j]) && (bond_type[i][m] == btype)) { + nmax = num_bond[i] - 1; + bond_type[i][m] = bond_type[i][nmax]; + bond_atom[i][m] = bond_atom[i][nmax]; + if (n_histories > 0) + for (auto &ihistory: histories) { + auto fix_bond_history = dynamic_cast (ihistory); + fix_bond_history->shift_history(i, m, nmax); + fix_bond_history->delete_history(i, nmax); + } + bond_type[i][nmax] = 0; + num_bond[i]--; + break; + } + } + } + + if (j < nlocal && !meltj) { + for (m = 0; m < num_bond[j]; m++) { + if ((bond_atom[j][m] == tag[i]) && (bond_type[j][m] == btype)) { + nmax = num_bond[j] - 1; + bond_type[j][m] = bond_type[j][nmax]; + bond_atom[j][m] = bond_atom[j][nmax]; + if (n_histories > 0) + for (auto &ihistory: histories) { + auto fix_bond_history = dynamic_cast (ihistory); + fix_bond_history->shift_history(j, m, nmax); + fix_bond_history->delete_history(j, nmax); + } + bond_type[j][nmax] = 0; + num_bond[j]--; + break; + } + } + } + + // Unless both atoms melt simultaneously, need to remove special bond if the melted atom is a ghost + if (melti && meltj) continue; + if (fix_update_special_bonds) + if (((i >= nlocal) && melti) || ((j >= nlocal) && meltj)) + fix_update_special_bonds->add_broken_bond(i, j); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOThermal::create_bonds() +{ + int i, j, ii, jj, inum, jnum; + int *ilist, *jlist, *numneigh, **firstneigh; + double delx, dely, delz, rsq; + + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + tagint *tag = atom->tag; + tagint **bond_atom = atom->bond_atom; + int *status = atom->rheo_status; + int **bond_type = atom->bond_type; + int *num_bond = atom->num_bond; + double **x = atom->x; + + neighbor->build_one(list, 1); + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + // might be faster to do a full list and just act on the atom that freezes + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (!(status[i] & STATUS_SOLID)) continue; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + if (!(status[j] & STATUS_SOLID)) continue; + if (!(status[i] & STATUS_FREEZING) && !(status[j] & STATUS_FREEZING)) continue; + + // Ensure pair is always ordered to ensure numerical operations + // are identical to minimize the possibility that a bond straddling + // an mpi grid (newton off) isn't created on one proc but not the other + if (tag[i] < tag[j]) { + delx = x[i][0] - x[j][0]; + dely = x[i][1] - x[j][1]; + delz = x[i][2] - x[j][2]; + } else { + delx = x[j][0] - x[i][0]; + dely = x[j][1] - x[i][1]; + delz = x[j][2] - x[i][2]; + } + rsq = delx * delx + dely * dely + delz * delz; + if (rsq > cutsq_bond) continue; + + // Add bonds to owned atoms + // If newton bond off, add to both, otherwise add to whichever has a smaller tag + if ((i < nlocal) && (!newton_bond || (tag[i] < tag[j]))) { + if (num_bond[i] == atom->bond_per_atom) + error->one(FLERR,"New bond exceeded bonds per atom in fix rheo/thermal"); + bond_type[i][num_bond[i]] = btype; + bond_atom[i][num_bond[i]] = tag[j]; + num_bond[i]++; + } + + if ((j < nlocal) && (!newton_bond || (tag[j] < tag[i]))) { + if (num_bond[j] == atom->bond_per_atom) + error->one(FLERR,"New bond exceeded bonds per atom in fix rheo/thermal"); + bond_type[j][num_bond[j]] = btype; + bond_atom[j][num_bond[j]] = tag[i]; + num_bond[j]++; + } + + if (fix_update_special_bonds) fix_update_special_bonds->add_created_bond(i, j); + } + } +} + +/* ---------------------------------------------------------------------- */ + +double FixRHEOThermal::calc_cv(int i, int itype) +{ + if (cv_style[itype] == CONSTANT) { + return cv[itype]; + } + + return 0.0; +} + +/* ---------------------------------------------------------------------- */ + +double FixRHEOThermal::calc_Tc(int i, int itype) +{ + if (Tc_style[itype] == CONSTANT) { + return Tc[itype]; + } + + return 0.0; +} + +/* ---------------------------------------------------------------------- */ + +double FixRHEOThermal::calc_L(int i, int itype) +{ + if (L_style[itype] == CONSTANT) { + return L[itype]; + } + + return 0.0; +} + +/* ---------------------------------------------------------------------- */ + +int FixRHEOThermal::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int i, j, k, m; + int *status = atom->rheo_status; + double **x = atom->x; + m = 0; + + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = ubuf(status[j]).d; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOThermal::unpack_forward_comm(int n, int first, double *buf) +{ + int i, k, m, last; + int *status = atom->rheo_status; + double **x = atom->x; + m = 0; + last = first + n; + for (i = first; i < last; i++) { + status[i] = (int) ubuf(buf[m++]).i; + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + } +} diff --git a/src/RHEO/fix_rheo_thermal.h b/src/RHEO/fix_rheo_thermal.h new file mode 100644 index 0000000000..264bbdbce3 --- /dev/null +++ b/src/RHEO/fix_rheo_thermal.h @@ -0,0 +1,73 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(rheo/thermal,FixRHEOThermal) +// clang-format on +#else + +#ifndef LMP_FIX_RHEO_THERMAL_H +#define LMP_FIX_RHEO_THERMAL_H + +#include "fix.h" + +#include + +namespace LAMMPS_NS { + +class FixRHEOThermal : public Fix { + public: + FixRHEOThermal(class LAMMPS *, int, char **); + ~FixRHEOThermal() override; + int setmask() override; + void init() override; + void init_list(int, class NeighList *) override; + void setup_pre_force(int) override; + void initial_integrate(int) override; + void post_integrate() override; + void post_neighbor() override; + void pre_force(int) override; + void final_integrate() override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + void reset_dt() override; + double calc_cv(int, int); + double calc_Tc(int, int); + double calc_L(int, int); + + private: + double *cv, *Tc, *kappa, *L; + double dt, dth; + double cut_kernel, cut_bond, cutsq_bond; + int *cv_style, *Tc_style, *kappa_style, *L_style; + int btype; + class NeighList *list; + + int n_histories; + std::vector histories; + + class FixRHEO *fix_rheo; + class ComputeRHEOGrad *compute_grad; + class ComputeRHEOVShift *compute_vshift; + class FixUpdateSpecialBonds *fix_update_special_bonds; + + void grow_array(int); + void break_bonds(); + void create_bonds(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/fix_rheo_viscosity.cpp b/src/RHEO/fix_rheo_viscosity.cpp new file mode 100644 index 0000000000..3ca7fd8d13 --- /dev/null +++ b/src/RHEO/fix_rheo_viscosity.cpp @@ -0,0 +1,251 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL), Thomas O'Connor (CMU) +----------------------------------------------------------------------- */ + +#include "fix_rheo_viscosity.h" + +#include "atom.h" +#include "comm.h" +#include "compute_rheo_grad.h" +#include "domain.h" +#include "error.h" +#include "fix_rheo.h" +#include "memory.h" +#include "modify.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; +using namespace FixConst; +enum {NONE, CONSTANT, POWER}; + +/* ---------------------------------------------------------------------- */ + +FixRHEOViscosity::FixRHEOViscosity(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), fix_rheo(nullptr), compute_grad(nullptr), eta(nullptr), + npow(nullptr), K(nullptr), gd0(nullptr), tau0(nullptr), viscosity_style(nullptr) +{ + if (narg < 4) error->all(FLERR, "Illegal fix command"); + + comm_forward = 0; + constant_flag = 0; + evolve_flag = 0; + + // Currently can only have one instance of fix rheo/viscosity + if (igroup != 0) + error->all(FLERR,"fix rheo/viscosity command requires group all"); + + int i, nlo, nhi; + int n = atom->ntypes; + memory->create(viscosity_style, n + 1, "rheo:viscosity_style"); + memory->create(eta, n + 1, "rheo:eta"); + memory->create(gd0, n + 1, "rheo:gd0"); + memory->create(K, n + 1, "rheo:K"); + memory->create(npow, n + 1, "rheo:npow"); + memory->create(tau0, n + 1, "rheo:tau0"); + for (i = 1; i <= n; i++) viscosity_style[i] = NONE; + + int iarg = 3; + while (iarg < narg) { + utils::bounds(FLERR, arg[iarg], 1, n, nlo, nhi, error); + + if (iarg + 1 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/viscosity", error); + + if (strcmp(arg[iarg + 1], "constant") == 0) { + if (iarg + 2 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/viscosity constant", error); + + constant_flag = 1; + double eta_one = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + if (eta_one < 0.0) error->all(FLERR, "The viscosity must be positive"); + iarg += 1; + + for (i = nlo; i <= nhi; i++) { + viscosity_style[i] = CONSTANT; + eta[i] = eta_one; + } + } else if (strcmp(arg[iarg + 1], "power") == 0) { + if (iarg + 5 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/viscosity power", error); + + comm_forward = 1; + evolve_flag = 1; + double eta_one = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + double gd0_one = utils::numeric(FLERR, arg[iarg + 3], false, lmp); + double K_one = utils::numeric(FLERR, arg[iarg + 4], false, lmp); + double npow_one = utils::numeric(FLERR, arg[iarg + 5], false, lmp); + if (eta_one < 0.0) error->all(FLERR, "The viscosity must be positive"); + iarg += 4; + + for (i = nlo; i <= nhi; i++) { + viscosity_style[i] = POWER; + eta[i] = eta_one; + gd0[i] = gd0_one; + K[i] = K_one; + npow[i] = npow_one; + tau0[i] = eta[i] * gd0[i] - K[i] * pow(gd0[i], npow[i]); + } + } else { + error->all(FLERR, "Illegal fix command, {}", arg[iarg]); + } + iarg += 2; + } + + for (i = 1; i <= n; i++) + if (viscosity_style[i] == NONE) + error->all(FLERR,"Must specify viscosity for atom type {} in fix/rheo/viscosity", i); +} + +/* ---------------------------------------------------------------------- */ + +FixRHEOViscosity::~FixRHEOViscosity() +{ + memory->destroy(viscosity_style); + memory->destroy(eta); + memory->destroy(gd0); + memory->destroy(K); + memory->destroy(npow); + memory->destroy(tau0); +} + +/* ---------------------------------------------------------------------- */ + +int FixRHEOViscosity::setmask() +{ + int mask = 0; + mask |= POST_NEIGHBOR; + mask |= PRE_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOViscosity::init() +{ + auto fixes = modify->get_fix_by_style("^rheo$"); + if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use fix rheo/viscosity"); + fix_rheo = dynamic_cast(fixes[0]); + + compute_grad = fix_rheo->compute_grad; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOViscosity::setup_pre_force(int /*vflag*/) +{ + fix_rheo->viscosity_fix_defined = 1; + + if (modify->get_fix_by_style("rheo/viscosity").size() > 1) + error->all(FLERR, "More than one fix rheo/viscosity defined"); + + post_neighbor(); + pre_force(0); +} + +/* ---------------------------------------------------------------------- + Only need to update non-evolving viscosity styles after atoms exchange +------------------------------------------------------------------------- */ + +void FixRHEOViscosity::post_neighbor() +{ + if (!constant_flag) return; + + int i, itype; + int *type = atom->type; + double *viscosity = atom->viscosity; + + int nall = atom->nlocal + atom->nghost; + + for (i = 0; i < nall; i++) { + itype = type[i]; + if (viscosity_style[itype]) + viscosity[i] = eta[itype]; + } +} + +/* ---------------------------------------------------------------------- + Update (and forward) evolving viscosity styles every timestep +------------------------------------------------------------------------- */ + +void FixRHEOViscosity::pre_force(int /*vflag*/) +{ + if (!evolve_flag) return; + + int i, itype, a, b; + double tmp, gdot; + + int *type = atom->type; + double *viscosity = atom->viscosity; + double **gradv = compute_grad->gradv; + + int nlocal = atom->nlocal; + int dim = domain->dimension; + + + for (i = 0; i < nlocal; i++) { + itype = type[i]; + if (viscosity_style[itype] == POWER) { + gdot = 0.0; + for (a = 0; a < dim; a++) { + for (b = a; b < dim; b++) { + tmp = gradv[i][a * dim + b] + gradv[i][b * dim + a]; + tmp = tmp * tmp; + if (a == b) tmp *= 0.5; + gdot += tmp; + } + } + gdot = sqrt(gdot); + if (gdot <= gd0[itype]) { + viscosity[i] = eta[itype]; + } else { + viscosity[i] = K[itype] * pow(gdot, npow[itype] - 1) + tau0[itype] / gdot; + } + } + } + + if (comm_forward) comm->forward_comm(this); +} + +/* ---------------------------------------------------------------------- */ + +int FixRHEOViscosity::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int i, j, k, m; + double *viscosity = atom->viscosity; + m = 0; + + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = viscosity[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void FixRHEOViscosity::unpack_forward_comm(int n, int first, double *buf) +{ + int i, k, m, last; + double *viscosity = atom->viscosity; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + viscosity[i] = buf[m++]; + } +} diff --git a/src/RHEO/fix_rheo_viscosity.h b/src/RHEO/fix_rheo_viscosity.h new file mode 100644 index 0000000000..f81feb74b2 --- /dev/null +++ b/src/RHEO/fix_rheo_viscosity.h @@ -0,0 +1,50 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(rheo/viscosity,FixRHEOViscosity) +// clang-format on +#else + +#ifndef LMP_FIX_RHEO_VISCOSITY_H +#define LMP_FIX_RHEO_VISCOSITY_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixRHEOViscosity : public Fix { + public: + FixRHEOViscosity(class LAMMPS *, int, char **); + ~FixRHEOViscosity() override; + int setmask() override; + void init() override; + void setup_pre_force(int) override; + void post_neighbor() override; + void pre_force(int) override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + + private: + double *eta, *npow, *K, *gd0, *tau0; + int *viscosity_style, constant_flag, evolve_flag; + + class FixRHEO *fix_rheo; + class ComputeRHEOGrad *compute_grad; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/pair_rheo.cpp b/src/RHEO/pair_rheo.cpp new file mode 100644 index 0000000000..9ebf884b6e --- /dev/null +++ b/src/RHEO/pair_rheo.cpp @@ -0,0 +1,549 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL), Thomas O'Connor (CMU) +----------------------------------------------------------------------- */ + +#include "pair_rheo.h" + +#include "atom.h" +#include "comm.h" +#include "compute_rheo_kernel.h" +#include "compute_rheo_grad.h" +#include "compute_rheo_interface.h" +#include "domain.h" +#include "error.h" +#include "fix_rheo.h" +#include "fix_rheo_pressure.h" +#include "force.h" +#include "math_extra.h" +#include "memory.h" +#include "modify.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "utils.h" + +#include + +using namespace LAMMPS_NS; +using namespace RHEO_NS; +using namespace MathExtra; + +static constexpr double EPSILON = 1e-2; + +/* ---------------------------------------------------------------------- */ + +PairRHEO::PairRHEO(LAMMPS *lmp) : + Pair(lmp), compute_kernel(nullptr), compute_grad(nullptr), compute_interface(nullptr), fix_rheo(nullptr), + fix_pressure(nullptr), rho0(nullptr), csq(nullptr), cs(nullptr) +{ + restartinfo = 0; + single_enable = 0; + + artificial_visc_flag = 0; + rho_damp_flag = 0; + thermal_flag = 0; + harmonic_means_flag = 0; + + comm_reverse = 3; +} + +/* ---------------------------------------------------------------------- */ + +PairRHEO::~PairRHEO() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + } + + memory->destroy(cs); +} + +/* ---------------------------------------------------------------------- */ + +void PairRHEO::compute(int eflag, int vflag) +{ + int i, j, a, b, ii, jj, inum, jnum, itype, jtype; + int pair_force_flag, pair_rho_flag, pair_avisc_flag; + int fluidi, fluidj; + double xtmp, ytmp, ztmp, w, wp, Ti, Tj, dT, csq_ave, cs_ave; + double rhoi, rhoj, rho0i, rho0j, voli, volj, Pi, Pj, etai, etaj, kappai, kappaj, eta_ave, kappa_ave, dT_prefactor; + double mu, q, fp_prefactor, drho_damp, fmag, psi_ij, Fij; + double *dWij, *dWji, *dW1ij, *dW1ji; + double dx[3], du[3], dv[3], fv[3], dfp[3], fsolid[3], ft[3], vi[3], vj[3]; + + int *ilist, *jlist, *numneigh, **firstneigh; + double imass, jmass, rsq, r, rinv; + + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + int dim = domain->dimension; + + ev_init(eflag, vflag); + + double **gradv = compute_grad->gradv; + double **gradr = compute_grad->gradr; + double **v = atom->v; + double **x = atom->x; + double **f = atom->f; + double *rho = atom->rho; + double *mass = atom->mass; + double *drho = atom->drho; + double *pressure = atom->pressure; + double *viscosity = atom->viscosity; + double *conductivity = atom->conductivity; + double *temperature = atom->temperature; + double *heatflow = atom->heatflow; + double *special_lj = force->special_lj; + int *type = atom->type; + int *status = atom->rheo_status; + tagint *tag = atom->tag; + + double **fp_store, *chi; + if (compute_interface) { + fp_store = compute_interface->fp_store; + chi = compute_interface->chi; + + for (i = 0; i < atom->nmax; i++) { + fp_store[i][0] = 0.0; + fp_store[i][1] = 0.0; + fp_store[i][2] = 0.0; + } + } + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + for (a = 0; a < 3; a++) { + vi[a] = 0.0; + vj[a] = 0.0; + du[a] = 0.0; + fv[a] = 0.0; + dfp[a] = 0.0; + fsolid[a] = 0.0; + ft[0] = 0.0; + } + + // 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]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + imass = mass[itype]; + etai = viscosity[i]; + fluidi = !(status[i] & PHASECHECK); + if (thermal_flag) { + kappai = conductivity[i]; + Ti = temperature[i]; + } + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + dx[0] = xtmp - x[j][0]; + dx[1] = ytmp - x[j][1]; + dx[2] = ztmp - x[j][2]; + rsq = lensq3(dx); + jtype = type[j]; + + if (rsq < cutksq) { + r = sqrt(rsq); + rinv = 1 / r; + + jmass = mass[jtype]; + etaj = viscosity[j]; + fluidj = !(status[j] & PHASECHECK); + if (thermal_flag) { + Tj = temperature[j]; + kappaj = conductivity[j]; + } + + cs_ave = 0.5 * (cs[itype] + cs[jtype]); + csq_ave = cs_ave * cs_ave; + + pair_rho_flag = 0; + pair_force_flag = 0; + pair_avisc_flag = 0; + if (fluidi || fluidj) { + pair_force_flag = 1; + if (!interface_flag) pair_avisc_flag = 1; + } + if (fluidi && fluidj) { + pair_rho_flag = 1; + pair_avisc_flag = 1; + } + + wp = compute_kernel->calc_dw(i, j, dx[0], dx[1], dx[2], r); + dWij = compute_kernel->dWij; + dWji = compute_kernel->dWji; + + for (a = 0; a < dim; a++) { + vi[a] = v[i][a]; + vj[a] = v[j][a]; + } + + // Add corrections for walls + rhoi = rho[i]; + rhoj = rho[j]; + rho0i = rho0[itype]; + rho0j = rho0[jtype]; + Pi = pressure[i]; + Pj = pressure[j]; + fmag = 0; + if (interface_flag) { + if (fluidi && (!fluidj)) { + compute_interface->correct_v(vj, vi, j, i); + rhoj = compute_interface->correct_rho(j, i); + Pj = fix_pressure->calc_pressure(rhoj, jtype); + + if ((chi[j] > 0.9) && (r < (cutk * 0.5))) + fmag = (chi[j] - 0.9) * (cutk * 0.5 - r) * rho0j * csq_ave * cutk * rinv; + + } else if ((!fluidi) && fluidj) { + compute_interface->correct_v(vi, vj, i, j); + rhoi = compute_interface->correct_rho(i, j); + Pi = fix_pressure->calc_pressure(rhoi, itype); + + if (chi[i] > 0.9 && r < (cutk * 0.5)) + fmag = (chi[i] - 0.9) * (cutk * 0.5 - r) * rho0i * csq_ave * cutk * rinv; + + } else if ((!fluidi) && (!fluidj)) { + rhoi = rho0i; + rhoj = rho0j; + } + } + + // Repel if close to inner solid particle + scale3(fmag, dx, fsolid); + + // Compute volume after reconstructing + voli = imass / rhoi; + volj = jmass / rhoj; + + // Thermal Evolution + if (thermal_flag) { + if (harmonic_means_flag) { + kappa_ave = 2.0 * kappai * kappaj / (kappai + kappaj); + } else { + kappa_ave = 0.5 * (kappai + kappaj); + } + dT_prefactor = 2.0 * kappa_ave * (Ti - Tj) * rinv * rinv * voli * volj * 2.0 / (rhoi + rhoj); + + dT = dot3(dx, dWij); + heatflow[i] += dT * dT_prefactor; + + if (newton_pair || j < nlocal) { + dT = dot3(dx, dWji); + heatflow[j] += dT * dT_prefactor; + } + } + + if (pair_force_flag) { + + //Hydrostatic pressure forces + fp_prefactor = voli * volj * (Pj + Pi); + sub3(vi, vj, dv); + + if (harmonic_means_flag) { + eta_ave = 2.0 * etai * etaj / (etai + etaj); + } else { + eta_ave = 0.5 * (etai + etaj); + } + + //Add artificial viscous pressure if required + if (artificial_visc_flag && pair_avisc_flag) { + //Interpolate velocities to midpoint and use this difference for artificial viscosity + copy3(dv, du); + for (a = 0; a < dim; a++) + for (b = 0; b < dim; b++) + du[a] -= 0.5 * (gradv[i][a * dim + b] + gradv[j][a * dim + b]) * dx[b]; + + mu = dot3(du, dx) * cutkinv3; + mu /= (rsq * cutkinv3 * cutkinv3 + EPSILON); + mu = MIN(0.0, mu); + q = av * (-2.0 * cs_ave * mu + mu * mu); + fp_prefactor += voli * volj * q * (rhoj + rhoi); + } + + // -Grad[P + Q] + scale3(-fp_prefactor, dWij, dfp); + + // Now compute viscous eta*Lap[v] terms + for (a = 0; a < dim; a++) { + fv[a] = 0.0; + for (b = 0; b < dim; b++) + fv[a] += dv[a] * dx[b] * dWij[b]; + fv[a] *= 2.0 * eta_ave * voli * volj * rinv * rinv; + } + + add3(fv, dfp, ft); + add3(fsolid, ft, ft); + + f[i][0] += ft[0]; + f[i][1] += ft[1]; + f[i][2] += ft[2]; + + // Note the virial's definition is hazy, e.g. viscous contributions will depend on rotation + if (evflag) + ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, ft[0], ft[1], ft[2], dx[0], dx[1], dx[2]); + + if (newton_pair || j < nlocal) { + for (a = 0; a < dim; a ++) { + fv[a] = 0.0; + for (b = 0; b < dim; b++) + fv[a] += (vi[a] - vj[a]) * dx[b] * dWji[b]; + fv[a] *= -2.0 * eta_ave * voli * volj * rinv * rinv; + // flip sign here b/c -= at accummulator + } + + scale3(fp_prefactor, dWji, dfp); + add3(fv, dfp, ft); + add3(fsolid, ft, ft); + + f[j][0] -= ft[0]; + f[j][1] -= ft[1]; + f[j][2] -= ft[2]; + + if (evflag) + ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, ft[0], ft[1], ft[2], -dx[0], -dx[1], -dx[2]); + } + + if (compute_interface) { + fp_store[i][0] += dfp[0]; + fp_store[i][1] += dfp[1]; + fp_store[i][2] += dfp[2]; + + if (newton_pair || j < nlocal) { + fp_store[j][0] -= dfp[0]; + fp_store[j][1] -= dfp[1]; + fp_store[j][2] -= dfp[2]; + } + } + } + + // Density damping + // conventional for low-order h + // interpolated for RK 1 & 2 (Antuono et al., Computers & Fluids 2021) + if (rho_damp_flag && pair_rho_flag) { + if (laplacian_order >= 1) { + psi_ij = rhoj - rhoi; + Fij = -rinv * rinv * dot3(dx, dWij); + for (a = 0; a < dim; a++) + psi_ij += 0.5 * (gradr[i][a] + gradr[j][a]) * dx[a]; + drho[i] += 2 * rho_damp * psi_ij * Fij * volj; + } else { + drho_damp = 2 * rho_damp * ((rhoj - rho0[jtype]) - (rhoi - rho0[itype])) * rinv * wp; + drho[i] -= drho_damp * volj; + } + + if (newton_pair || j < nlocal) { + if (laplacian_order >= 1) { + Fij = rinv * rinv * dot3(dx, dWji); + psi_ij *= -1; + drho[j] += 2 * rho_damp * psi_ij * Fij * voli; + } else { + drho[j] += drho_damp * voli; + } + } + } + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); + + if (compute_interface) { + if (newton_pair) comm->reverse_comm(this); + comm->forward_comm(this); + } +} + +/* ---------------------------------------------------------------------- + allocate all arrays + ------------------------------------------------------------------------- */ + +void PairRHEO::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"); +} + +/* ---------------------------------------------------------------------- + global settings + ------------------------------------------------------------------------- */ + +void PairRHEO::settings(int narg, char **arg) +{ + if (narg < 1) error->all(FLERR, "Illegal pair_style command"); + + cutk = utils::numeric(FLERR, arg[0], false, lmp); + + int iarg = 1; + while (iarg < narg) { + if (strcmp(arg[iarg], "rho/damp") == 0) { + if (iarg + 1 >= narg) utils::missing_cmd_args(FLERR, "pair rheo rho/damp", error); + rho_damp_flag = 1; + rho_damp = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + iarg++; + } else if (strcmp(arg[iarg], "artificial/visc") == 0) { + if (iarg + 1 >= narg) utils::missing_cmd_args(FLERR, "pair rheo artificial/visc", error); + artificial_visc_flag = 1; + av = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + iarg++; + } else if (strcmp(arg[iarg], "harmonic/means") == 0) { + harmonic_means_flag = 1; + } else error->all(FLERR, "Illegal pair_style command, {}", arg[iarg]); + iarg++; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs + ------------------------------------------------------------------------- */ + +void PairRHEO::coeff(int narg, char **arg) +{ + if (narg != 2) + error->all(FLERR, "Incorrect number of args for pair_style rheo 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); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = 0; j <= atom->ntypes; j++) { + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) + error->all(FLERR, "Incorrect args for pair rheo coefficients"); +} + +/* ---------------------------------------------------------------------- + setup specific to this pair style + ------------------------------------------------------------------------- */ + +void PairRHEO::setup() +{ + auto fixes = modify->get_fix_by_style("rheo"); + if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use pair rheo"); + fix_rheo = dynamic_cast(fixes[0]); + + // Currently only allow one instance of fix rheo/pressure + fixes = modify->get_fix_by_style("rheo/pressure"); + if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo/pressure to use pair rheo"); + fix_pressure = dynamic_cast(fixes[0]); + + compute_kernel = fix_rheo->compute_kernel; + compute_grad = fix_rheo->compute_grad; + compute_interface = fix_rheo->compute_interface; + thermal_flag = fix_rheo->thermal_flag; + interface_flag = fix_rheo->interface_flag; + csq = fix_rheo->csq; + rho0 = fix_rheo->rho0; + + if (cutk != fix_rheo->cut) + error->all(FLERR, "Pair rheo cutoff {} does not agree with fix rheo cutoff {}", cutk, fix_rheo->cut); + + cutksq = cutk * cutk; + cutkinv = 1.0 / cutk; + cutkinv3 = cutkinv * 3.0; + laplacian_order = -1; + + int n = atom->ntypes; + memory->create(cs, n + 1, "rheo:cs"); + for (int i = 1; i <= n; i++) + cs[i] = sqrt(csq[i]); + + if (comm->ghost_velocity == 0) + error->all(FLERR, "Pair RHEO requires ghost atoms store velocity"); + + if (laplacian_order == -1) { + if (fix_rheo->kernel_style == RK2) + laplacian_order = 2; + else if (fix_rheo->kernel_style == RK1) + laplacian_order = 1; + else + laplacian_order = 0; + } +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i + ------------------------------------------------------------------------- */ + +double PairRHEO::init_one(int i, int j) +{ + if (setflag[i][j] == 0) + error->all(FLERR, "All pair rheo coeffs are not set"); + + return cutk; +} + +/* ---------------------------------------------------------------------- */ + +int PairRHEO::pack_reverse_comm(int n, int first, double *buf) +{ + int i, k, m, last; + double **fp_store = compute_interface->fp_store; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = fp_store[i][0]; + buf[m++] = fp_store[i][1]; + buf[m++] = fp_store[i][2]; + } + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void PairRHEO::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i, j, k, m; + double **fp_store = compute_interface->fp_store; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + fp_store[j][0] += buf[m++]; + fp_store[j][1] += buf[m++]; + fp_store[j][2] += buf[m++]; + } +} diff --git a/src/RHEO/pair_rheo.h b/src/RHEO/pair_rheo.h new file mode 100644 index 0000000000..eba3a70eea --- /dev/null +++ b/src/RHEO/pair_rheo.h @@ -0,0 +1,63 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(rheo,PairRHEO) +// clang-format on +#else + +#ifndef LMP_PAIR_RHEO_H +#define LMP_PAIR_RHEO_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairRHEO : public Pair { + public: + PairRHEO(class LAMMPS *); + ~PairRHEO() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void setup() override; + double init_one(int, int) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + + protected: + double cutk, *csq, *rho0; // From fix RHEO + double *cs, cutksq, cutkinv, cutkinv3, av, rho_damp; + + int laplacian_order; + int artificial_visc_flag; + int rho_damp_flag; + int thermal_flag; + int interface_flag; + + int harmonic_means_flag; + + void allocate(); + + class ComputeRHEOKernel *compute_kernel; + class ComputeRHEOGrad *compute_grad; + class ComputeRHEOInterface *compute_interface; + class FixRHEO *fix_rheo; + class FixRHEOPressure *fix_pressure; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RHEO/pair_rheo_solid.cpp b/src/RHEO/pair_rheo_solid.cpp new file mode 100644 index 0000000000..070cabaf86 --- /dev/null +++ b/src/RHEO/pair_rheo_solid.cpp @@ -0,0 +1,359 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Joel Clemmer (SNL) +----------------------------------------------------------------------- */ + +#include "pair_rheo_solid.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "fix_rheo.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" + +#include + +using namespace LAMMPS_NS; +using namespace RHEO_NS; + +/* ---------------------------------------------------------------------- */ + +PairRHEOSolid::PairRHEOSolid(LAMMPS *_lmp) : Pair(_lmp) +{ + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairRHEOSolid::~PairRHEOSolid() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(k); + memory->destroy(cut); + memory->destroy(gamma); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairRHEOSolid::compute(int eflag, int vflag) +{ + int i, j, ii, jj, inum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double r, rsq, rinv, factor_lj; + int *ilist, *jlist, *numneigh, **firstneigh; + double vxtmp, vytmp, vztmp, delvx, delvy, delvz, dot, smooth; + + evdwl = 0.0; + if (eflag || vflag) + ev_setup(eflag, vflag); + else + evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + int *type = atom->type; + int *status = atom->rheo_status; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + double *special_lj = force->special_lj; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (!(status[i] & STATUS_SOLID)) continue; + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + vxtmp = v[i][0]; + vytmp = v[i][1]; + vztmp = v[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + if (factor_lj == 0) continue; + j &= NEIGHMASK; + + if (!(status[j] & STATUS_SOLID)) continue; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + + rinv = 1.0 / r; + fpair = k[itype][jtype] * (cut[itype][jtype] - r); + + smooth = rsq / cutsq[itype][jtype]; + smooth *= smooth; + smooth *= smooth; + smooth = 1.0 - smooth; + delvx = vxtmp - v[j][0]; + delvy = vytmp - v[j][1]; + delvz = vztmp - v[j][2]; + dot = delx * delvx + dely * delvy + delz * delvz; + fpair -= gamma[itype][jtype] * dot * smooth * rinv; + + fpair *= factor_lj * rinv; + if (eflag) evdwl = 0.0; + + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; + + if (newton_pair || j < nlocal) { + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; + } + + if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairRHEOSolid::allocate() +{ + allocated = 1; + const int np1 = atom->ntypes + 1; + + memory->create(setflag, np1, np1, "pair:setflag"); + for (int i = 1; i < np1; i++) + for (int j = i; j < np1; j++) setflag[i][j] = 0; + + memory->create(cutsq, np1, np1, "pair:cutsq"); + + memory->create(k, np1, np1, "pair:k"); + memory->create(cut, np1, np1, "pair:cut"); + memory->create(gamma, np1, np1, "pair:gamma"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairRHEOSolid::settings(int narg, char ** /*arg*/) +{ + if (narg != 0) error->all(FLERR, "Illegal pair_style command"); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairRHEOSolid::coeff(int narg, char **arg) +{ + if (narg != 5) 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 k_one = utils::numeric(FLERR, arg[2], false, lmp); + double cut_one = utils::numeric(FLERR, arg[3], false, lmp); + double gamma_one = utils::numeric(FLERR, arg[4], false, lmp); + + if (cut_one <= 0.0) error->all(FLERR, "Incorrect args for pair coefficients"); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + k[i][j] = k_one; + cut[i][j] = cut_one; + gamma[i][j] = gamma_one; + + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairRHEOSolid::init_style() +{ + if (comm->ghost_velocity == 0) + error->all(FLERR,"Pair rheo/solid requires ghost atoms store velocity"); + + if (!atom->rheo_status_flag) + error->all(FLERR,"Pair rheo/solid requires atom_style rheo"); + + neighbor->add_request(this); +} + + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairRHEOSolid::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { + cut[i][j] = mix_distance(cut[i][i], cut[j][j]); + k[i][j] = mix_energy(k[i][i], k[j][j], cut[i][i], cut[j][j]); + gamma[i][j] = mix_energy(gamma[i][i], gamma[j][j], cut[i][i], cut[j][j]); + } + + cut[j][i] = cut[i][j]; + k[j][i] = k[i][j]; + gamma[j][i] = gamma[i][j]; + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairRHEOSolid::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j], sizeof(int), 1, fp); + if (setflag[i][j]) { + fwrite(&k[i][j], sizeof(double), 1, fp); + fwrite(&cut[i][j], sizeof(double), 1, fp); + fwrite(&gamma[i][j], sizeof(double), 1, fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairRHEOSolid::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, &k[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &gamma[i][j], sizeof(double), 1, fp, nullptr, error); + } + MPI_Bcast(&k[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&gamma[i][j], 1, MPI_DOUBLE, 0, world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairRHEOSolid::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp, "%d %g %g %g\n", i, k[i][i], cut[i][i], gamma[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairRHEOSolid::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp, "%d %d %g %g %g\n", i, j, k[i][j], cut[i][j], gamma[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairRHEOSolid::single(int i, int j, int itype, int jtype, double rsq, double /*factor_coul*/, + double factor_lj, double &fforce) +{ + double fpair, r, rinv; + double delx, dely, delz, delvx, delvy, delvz, dot, smooth; + + if (rsq > cutsq[itype][jtype]) return 0.0; + + int *status = atom->rheo_status; + if (!(status[i] & STATUS_SOLID)) return 0.0; + if (!(status[j] & STATUS_SOLID)) return 0.0; + + double **x = atom->x; + double **v = atom->v; + + r = sqrt(rsq); + rinv = 1.0 / r; + + fpair = k[itype][jtype] * (cut[itype][jtype] - r); + + smooth = rsq / cutsq[itype][jtype]; + smooth *= smooth; + smooth = 1.0 - smooth; + delx = x[i][0] - x[j][0]; + dely = x[i][1] - x[j][1]; + delz = x[i][2] - x[j][2]; + delvx = v[i][0] - v[j][0]; + delvy = v[i][1] - v[j][1]; + delvz = v[i][2] - v[j][2]; + dot = delx * delvx + dely * delvy + delz * delvz; + fpair -= gamma[itype][jtype] * dot * rinv * smooth; + + fpair *= factor_lj; + fforce = fpair; + + return 0.0; +} diff --git a/src/RHEO/pair_rheo_solid.h b/src/RHEO/pair_rheo_solid.h new file mode 100644 index 0000000000..66c2ac4bf1 --- /dev/null +++ b/src/RHEO/pair_rheo_solid.h @@ -0,0 +1,51 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(rheo/solid,PairRHEOSolid); +// clang-format on +#else + +#ifndef LMP_PAIR_RHEO_SOLID_H +#define LMP_PAIR_RHEO_SOLID_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairRHEOSolid : public Pair { + public: + PairRHEOSolid(class LAMMPS *); + ~PairRHEOSolid() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_data(FILE *) override; + void write_data_all(FILE *) override; + double single(int, int, int, int, double, double, double, double &) override; + + protected: + double **k, **cut, **gamma; + + void allocate(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index 5df0f525e8..ac71ea01a6 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -372,7 +372,9 @@ void FixShake::init() // if rRESPA, find associated fix that must exist // could have changed locations in fix list since created // set ptrs to rRESPA variables + // set respa to 0 if verlet is used and to 1 otherwise + respa = 0; fix_respa = nullptr; if (utils::strmatch(update->integrate_style,"^respa")) { if (update->whichflag > 0) { @@ -380,10 +382,12 @@ void FixShake::init() if (fixes.size() > 0) fix_respa = dynamic_cast(fixes.front()); else error->all(FLERR,"Run style respa did not create fix RESPA"); } - auto respa_style = dynamic_cast(update->integrate); - nlevels_respa = respa_style->nlevels; - loop_respa = respa_style->loop; - step_respa = respa_style->step; + auto respa_ptr = dynamic_cast(update->integrate); + if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style); + respa = 1; + nlevels_respa = respa_ptr->nlevels; + loop_respa = respa_ptr->loop; + step_respa = respa_ptr->step; } // set equilibrium bond distances @@ -474,18 +478,22 @@ void FixShake::setup(int vflag) next_output = (ntimestep/output_every)*output_every + output_every; } else next_output = -1; - // set respa to 0 if verlet is used and to 1 otherwise - - if (utils::strmatch(update->integrate_style,"^verlet")) - respa = 0; - else - respa = 1; - if (!respa) { dtv = update->dt; dtfsq = 0.5 * update->dt * update->dt * force->ftm2v; if (!rattle) dtfsq = update->dt * update->dt * force->ftm2v; } else { + auto respa_ptr = dynamic_cast(update->integrate); + if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style); + if (update->whichflag > 0) { + auto fixes = modify->get_fix_by_style("^RESPA"); + if (fixes.size() > 0) fix_respa = dynamic_cast(fixes.front()); + else error->all(FLERR,"Run style respa did not create fix RESPA"); + } + respa = 1; + nlevels_respa = respa_ptr->nlevels; + loop_respa = respa_ptr->loop; + step_respa = respa_ptr->step; dtv = step_respa[0]; dtf_innerhalf = 0.5 * step_respa[0] * force->ftm2v; dtf_inner = dtf_innerhalf; @@ -3124,7 +3132,14 @@ void FixShake::reset_dt() dtv = update->dt; if (rattle) dtfsq = 0.5 * update->dt * update->dt * force->ftm2v; else dtfsq = update->dt * update->dt * force->ftm2v; + respa = 0; } else { + auto respa_ptr = dynamic_cast(update->integrate); + if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style); + respa = 1; + nlevels_respa = respa_ptr->nlevels; + loop_respa = respa_ptr->loop; + step_respa = respa_ptr->step; dtv = step_respa[0]; dtf_innerhalf = 0.5 * step_respa[0] * force->ftm2v; if (rattle) dtf_inner = dtf_innerhalf; diff --git a/src/atom.cpp b/src/atom.cpp index 866a52e25a..9af945367b 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -198,6 +198,13 @@ Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp), atom_style(nullptr), avec(nullptr), a eff_plastic_strain_rate = nullptr; damage = nullptr; + // RHEO package + + rheo_status = nullptr; + conductivity = nullptr; + pressure = nullptr; + viscosity = nullptr; + // SPH package rho = drho = esph = desph = cv = nullptr; @@ -529,6 +536,13 @@ void Atom::peratom_create() add_peratom("cc",&cc,DOUBLE,1); add_peratom("cc_flux",&cc_flux,DOUBLE,1,1); // set per-thread flag + // RHEO package + + add_peratom("rheo_status",&rheo_status,INT,0); + add_peratom("conductivity",&conductivity,DOUBLE,0); + add_peratom("pressure",&pressure,DOUBLE,0); + add_peratom("viscosity",&viscosity,DOUBLE,0); + // SPH package add_peratom("rho",&rho,DOUBLE,0); @@ -634,6 +648,7 @@ void Atom::set_atomflag_defaults() temperature_flag = heatflow_flag = 0; vfrac_flag = spin_flag = eradius_flag = ervel_flag = erforce_flag = 0; cs_flag = csforce_flag = vforce_flag = ervelforce_flag = etag_flag = 0; + rheo_status_flag = conductivity_flag = pressure_flag = viscosity_flag = 0; rho_flag = esph_flag = cv_flag = vest_flag = 0; dpd_flag = edpd_flag = tdpd_flag = 0; sp_flag = 0; @@ -1994,18 +2009,14 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg) if (mass == nullptr) error->all(file,line, "Cannot set per-type atom mass for atom style {}", atom_style); - char *typestr = utils::expand_type(file, line, arg[0], Atom::ATOM, lmp); - const std::string str = typestr ? typestr : arg[0]; - delete[] typestr; - int lo, hi; - utils::bounds(file, line, str, 1, ntypes, lo, hi, error); + utils::bounds_typelabel(file, line, arg[0], 1, ntypes, lo, hi, lmp, Atom::ATOM); if ((lo < 1) || (hi > ntypes)) - error->all(file, line, "Invalid atom type {} for atom mass", str); + error->all(file, line, "Invalid atom type {} for atom mass", arg[0]); const double value = utils::numeric(FLERR, arg[1], false, lmp); if (value <= 0.0) - error->all(file, line, "Invalid atom mass value {} for type {}", value, str); + error->all(file, line, "Invalid atom mass value {} for type {}", value, arg[0]); for (int itype = lo; itype <= hi; itype++) { mass[itype] = value; @@ -3052,7 +3063,15 @@ void *Atom::extract(const char *name) if (strcmp(name,"vforce") == 0) return (void *) vforce; if (strcmp(name,"etag") == 0) return (void *) etag; + // RHEO package + + if (strcmp(name,"rheo_status") == 0) return (void *) rheo_status; + if (strcmp(name,"conductivity") == 0) return (void *) conductivity; + if (strcmp(name,"pressure") == 0) return (void *) pressure; + if (strcmp(name,"viscosity") == 0) return (void *) viscosity; + // SPH package + if (strcmp(name,"rho") == 0) return (void *) rho; if (strcmp(name,"drho") == 0) return (void *) drho; if (strcmp(name,"esph") == 0) return (void *) esph; @@ -3173,6 +3192,15 @@ int Atom::extract_datatype(const char *name) if (strcmp(name,"vforce") == 0) return LAMMPS_DOUBLE_2D; if (strcmp(name,"etag") == 0) return LAMMPS_INT; + // RHEO package + + if (strcmp(name,"rheo_status") == 0) return LAMMPS_INT; + if (strcmp(name,"conductivity") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"pressure") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"viscosity") == 0) return LAMMPS_DOUBLE; + + // SPH package + if (strcmp(name,"rho") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"drho") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"esph") == 0) return LAMMPS_DOUBLE; diff --git a/src/atom.h b/src/atom.h index 195c1b2cf9..bd5b352cd0 100644 --- a/src/atom.h +++ b/src/atom.h @@ -155,6 +155,13 @@ class Atom : protected Pointers { double *eff_plastic_strain_rate; double *damage; + // RHEO package + + int *rheo_status; + double *conductivity; + double *pressure; + double *viscosity; + // SPH package double *rho, *drho, *esph, *desph, *cv; @@ -190,6 +197,7 @@ class Atom : protected Pointers { int temperature_flag, heatflow_flag; int vfrac_flag, spin_flag, eradius_flag, ervel_flag, erforce_flag; int cs_flag, csforce_flag, vforce_flag, ervelforce_flag, etag_flag; + int rheo_status_flag, conductivity_flag, pressure_flag, viscosity_flag; int rho_flag, esph_flag, cv_flag, vest_flag; int dpd_flag, edpd_flag, tdpd_flag; int mesont_flag; diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp index 7df4f31455..307cbd72fd 100644 --- a/src/bond_hybrid.cpp +++ b/src/bond_hybrid.cpp @@ -34,6 +34,7 @@ BondHybrid::BondHybrid(LAMMPS *lmp) : Bond(lmp) nstyles = 0; has_quartic = -1; nbondlist = nullptr; + orig_map = nullptr; maxbond = nullptr; bondlist = nullptr; } @@ -81,6 +82,10 @@ void BondHybrid::compute(int eflag, int vflag) memory->destroy(bondlist[m]); maxbond[m] = nbondlist[m] + EXTRA; memory->create(bondlist[m], maxbond[m], 3, "bond_hybrid:bondlist"); + if (partial_flag) { + memory->destroy(orig_map[m]); + memory->create(orig_map[m], maxbond[m], "bond_hybrid:orig_map"); + } } nbondlist[m] = 0; } @@ -91,6 +96,8 @@ void BondHybrid::compute(int eflag, int vflag) bondlist[m][n][0] = bondlist_orig[i][0]; bondlist[m][n][1] = bondlist_orig[i][1]; bondlist[m][n][2] = bondlist_orig[i][2]; + if (partial_flag) + orig_map[m][n] = i; nbondlist[m]++; } } @@ -135,6 +142,21 @@ void BondHybrid::compute(int eflag, int vflag) } } + // If bond style can be deleted by setting type to zero (BPM or quartic), update bondlist_orig + // Otherwise, bond type could be restored back to its original value during reneighboring + // Use orig_map to propagate changes from temporary bondlist array back to original array + + if (partial_flag) { + for (m = 0; m < nstyles; m++) { + for (i = 0; i < nbondlist[m]; i++) { + if (bondlist[m][i][2] <= 0) { + n = orig_map[m][i]; + bondlist_orig[n][2] = bondlist[m][i][2]; + } + } + } + } + // restore ptrs to original bondlist neighbor->nbondlist = nbondlist_orig; @@ -154,9 +176,11 @@ void BondHybrid::allocate() nbondlist = new int[nstyles]; maxbond = new int[nstyles]; + orig_map = new int *[nstyles]; bondlist = new int **[nstyles]; for (int m = 0; m < nstyles; m++) maxbond[m] = 0; for (int m = 0; m < nstyles; m++) bondlist[m] = nullptr; + for (int m = 0; m < nstyles; m++) orig_map[m] = nullptr; } /* ---------------------------------------------------------------------- */ @@ -173,6 +197,8 @@ void BondHybrid::deallocate() delete[] maxbond; for (int i = 0; i < nstyles; i++) memory->destroy(bondlist[i]); delete[] bondlist; + for (int i = 0; i < nstyles; i++) memory->destroy(orig_map[i]); + delete[] orig_map; } /* ---------------------------------------------------------------------- @@ -260,8 +286,13 @@ void BondHybrid::flags() if (styles[m]) comm_forward = MAX(comm_forward, styles[m]->comm_forward); if (styles[m]) comm_reverse = MAX(comm_reverse, styles[m]->comm_reverse); if (styles[m]) comm_reverse_off = MAX(comm_reverse_off, styles[m]->comm_reverse_off); + if (styles[m]) partial_flag = MAX(partial_flag, styles[m]->partial_flag); } + for (m = 0; m < nstyles; m++) + if (styles[m]->partial_flag != partial_flag) + error->all(FLERR, "Cannot hybridize bond styles with different topology settings"); + init_svector(); } @@ -351,6 +382,7 @@ void BondHybrid::init_style() // to create an entry for it in the bond type to sub-style map if (has_quartic >= 0) map[0] = has_quartic; + else map[0] = -1; } /* ---------------------------------------------------------------------- diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h index d2496b8297..ba520b81b4 100644 --- a/src/bond_hybrid.h +++ b/src/bond_hybrid.h @@ -50,6 +50,7 @@ class BondHybrid : public Bond { int *nbondlist; // # of bonds in sub-style bondlists int *maxbond; // max # of bonds sub-style lists can store int ***bondlist; // bondlist for each sub-style + int **orig_map; // location of substyle bond in original bondlist virtual void allocate(); virtual void deallocate(); diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp index 6e7436d6ad..59aff980f1 100644 --- a/src/compute_msd_chunk.cpp +++ b/src/compute_msd_chunk.cpp @@ -32,6 +32,7 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) : { if (narg != 4) error->all(FLERR, "Illegal compute msd/chunk command"); + msdnchunk = 0; array_flag = 1; size_array_cols = 4; size_array_rows = 0; @@ -117,14 +118,14 @@ void ComputeMSDChunk::compute_array() double massone; double unwrap[3]; - int oldnchunk = nchunk; ComputeChunk::compute_array(); int *ichunk = cchunk->ichunk; // first time call, allocate per-chunk arrays // thereafter, require nchunk remain the same - if (!firstflag && (oldnchunk != nchunk)) + if (firstflag) msdnchunk = nchunk; + else if (msdnchunk != nchunk) error->all(FLERR, "Compute msd/chunk nchunk is not static"); // zero local per-chunk values diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h index aba0c25fcb..38883ee904 100644 --- a/src/compute_msd_chunk.h +++ b/src/compute_msd_chunk.h @@ -35,6 +35,8 @@ class ComputeMSDChunk : public ComputeChunk { double memory_usage() override; private: + int msdnchunk; + char *id_fix; class FixStoreGlobal *fix; diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp index 89f3c91017..372bebbfc7 100644 --- a/src/compute_rdf.cpp +++ b/src/compute_rdf.cpp @@ -102,10 +102,20 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) : } else { iarg = 4; for (int ipair = 0; ipair < npairs; ipair++) { - utils::bounds(FLERR,arg[iarg],1,atom->ntypes,ilo[ipair],ihi[ipair],error); - utils::bounds(FLERR,arg[iarg+1],1,atom->ntypes,jlo[ipair],jhi[ipair],error); - if (ilo[ipair] > ihi[ipair] || jlo[ipair] > jhi[ipair]) - error->all(FLERR,"Illegal compute rdf command"); + utils::bounds_typelabel(FLERR, arg[iarg], 1, atom->ntypes, ilo[ipair], ihi[ipair], lmp, Atom::ATOM); + utils::bounds_typelabel(FLERR, arg[iarg+1], 1, atom->ntypes, jlo[ipair], jhi[ipair], lmp, Atom::ATOM); + + // switch i,j if i > j, if wildcards were not used + + if ( (ilo[ipair] == ihi[ipair]) && + (jlo[ipair] == jhi[ipair]) && + (ilo[ipair] > jlo[ipair]) ) { + jlo[ipair] = ihi[ipair]; + ilo[ipair] = jhi[ipair]; + ihi[ipair] = ilo[ipair]; + jhi[ipair] = jlo[ipair]; + } + iarg += 2; } } diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index ded040b567..d6c402f721 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -91,7 +91,7 @@ void CreateAtoms::command(int narg, char **arg) // parse arguments if (narg < 2) utils::missing_cmd_args(FLERR, "create_atoms", error); - ntype = utils::inumeric(FLERR, arg[0], false, lmp); + ntype = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); const char *meshfile; int iarg; @@ -168,7 +168,7 @@ void CreateAtoms::command(int narg, char **arg) if (strcmp(arg[iarg], "basis") == 0) { if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms basis", error); int ibasis = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - int itype = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); + int itype = utils::expand_type_int(FLERR, arg[iarg + 2], Atom::ATOM, lmp); if (ibasis <= 0 || ibasis > nbasis || itype <= 0 || itype > atom->ntypes) error->all(FLERR, "Out of range basis setting '{} {}' in create_atoms command", ibasis, itype); diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp index 1f8fe71bff..056851bec1 100644 --- a/src/delete_bonds.cpp +++ b/src/delete_bonds.cpp @@ -85,19 +85,37 @@ void DeleteBonds::command(int narg, char **arg) if (narg < 3) error->all(FLERR,"Illegal delete_bonds command"); int n = -1; - if (style == ATOM) n = atom->ntypes; - if (style == BOND) n = atom->nbondtypes; - if (style == ANGLE) n = atom->nangletypes; - if (style == DIHEDRAL) n = atom->ndihedraltypes; - if (style == IMPROPER) n = atom->nimpropertypes; + char *typestr = nullptr; + if (style == ATOM) { + n = atom->ntypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::ATOM, lmp); + } + if (style == BOND) { + n = atom->nbondtypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::BOND, lmp); + } + if (style == ANGLE) { + n = atom->nangletypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::ANGLE, lmp); + } + if (style == DIHEDRAL) { + n = atom->ndihedraltypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::DIHEDRAL, lmp); + } + if (style == IMPROPER) { + n = atom->nimpropertypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::IMPROPER, lmp); + } tlist = new int[n+1]; for (int i = 0; i <= n; i++) tlist[i] = 0; int nlo,nhi; - utils::bounds(FLERR,arg[2],0,n,nlo,nhi,error); + if (typestr) nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[2], 0, n, nlo, nhi, error); for (int i = nlo; i <= nhi; i++) tlist[i] = 1; iarg++; + delete[] typestr; } // grab optional keywords diff --git a/src/dump.h b/src/dump.h index 43baf96ccf..e5711af7a7 100644 --- a/src/dump.h +++ b/src/dump.h @@ -107,7 +107,7 @@ class Dump : protected Pointers { char *format_int_user; char *format_bigint_user; char **format_column_user; - enum { INT, DOUBLE, STRING, BIGINT }; + enum { INT, DOUBLE, STRING, STRING2, BIGINT }; std::map key2col; std::vector keyword_user; diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp index dfacf8f2da..2238a3a81d 100644 --- a/src/dump_atom.cpp +++ b/src/dump_atom.cpp @@ -674,7 +674,9 @@ int DumpAtom::convert_image(int n, double *mybuf) memory->grow(sbuf,maxsbuf,"dump:sbuf"); } - offset += sprintf(&sbuf[offset],format, + offset += snprintf(&sbuf[offset], + maxsbuf - offset, + format, static_cast (mybuf[m]), static_cast (mybuf[m+1]), mybuf[m+2],mybuf[m+3],mybuf[m+4], @@ -700,7 +702,9 @@ int DumpAtom::convert_noimage(int n, double *mybuf) memory->grow(sbuf,maxsbuf,"dump:sbuf"); } - offset += sprintf(&sbuf[offset],format, + offset += snprintf(&sbuf[offset], + maxsbuf - offset, + format, static_cast (mybuf[m]), static_cast (mybuf[m+1]), mybuf[m+2],mybuf[m+3],mybuf[m+4]); diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp index e5af83a3c6..0d22ece2c3 100644 --- a/src/dump_cfg.cpp +++ b/src/dump_cfg.cpp @@ -166,23 +166,24 @@ int DumpCFG::convert_string(int n, double *mybuf) } for (j = 0; j < size_one; j++) { + const auto maxsize = maxsbuf - offset; if (j == 0) { - offset += sprintf(&sbuf[offset],"%f \n",mybuf[m]); + offset += snprintf(&sbuf[offset],maxsize,"%f \n",mybuf[m]); } else if (j == 1) { - offset += sprintf(&sbuf[offset],"%s \n",typenames[(int) mybuf[m]]); + offset += snprintf(&sbuf[offset],maxsize,"%s \n",typenames[(int) mybuf[m]]); } else if (j >= 2) { if (vtype[j] == Dump::INT) - offset += sprintf(&sbuf[offset],vformat[j],static_cast (mybuf[m])); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],static_cast (mybuf[m])); else if (vtype[j] == Dump::DOUBLE) - offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],mybuf[m]); else if (vtype[j] == Dump::STRING) - offset += sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],typenames[(int) mybuf[m]]); else if (vtype[j] == Dump::BIGINT) - offset += sprintf(&sbuf[offset],vformat[j],static_cast (mybuf[m])); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],static_cast (mybuf[m])); } m++; } - offset += sprintf(&sbuf[offset],"\n"); + offset += snprintf(&sbuf[offset],maxsbuf-offset,"\n"); } } else if (unwrapflag == 1) { @@ -195,29 +196,30 @@ int DumpCFG::convert_string(int n, double *mybuf) } for (j = 0; j < size_one; j++) { + const auto maxsize = maxsbuf - offset; if (j == 0) { - offset += sprintf(&sbuf[offset],"%f \n",mybuf[m]); + offset += snprintf(&sbuf[offset],maxsize,"%f \n",mybuf[m]); } else if (j == 1) { - offset += sprintf(&sbuf[offset],"%s \n",typenames[(int) mybuf[m]]); + offset += snprintf(&sbuf[offset],maxsize,"%s \n",typenames[(int) mybuf[m]]); } else if (j >= 2 && j <= 4) { unwrap_coord = (mybuf[m] - 0.5)/UNWRAPEXPAND + 0.5; - offset += sprintf(&sbuf[offset],vformat[j],unwrap_coord); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],unwrap_coord); } else if (j >= 5) { if (vtype[j] == Dump::INT) offset += - sprintf(&sbuf[offset],vformat[j],static_cast (mybuf[m])); + snprintf(&sbuf[offset],maxsize,vformat[j],static_cast (mybuf[m])); else if (vtype[j] == Dump::DOUBLE) - offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],mybuf[m]); else if (vtype[j] == Dump::STRING) offset += - sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]); + snprintf(&sbuf[offset],maxsize,vformat[j],typenames[(int) mybuf[m]]); else if (vtype[j] == Dump::BIGINT) offset += - sprintf(&sbuf[offset],vformat[j],static_cast (mybuf[m])); + snprintf(&sbuf[offset],maxsize,vformat[j],static_cast (mybuf[m])); } m++; } - offset += sprintf(&sbuf[offset],"\n"); + offset += snprintf(&sbuf[offset],maxsbuf - offset,"\n"); } } diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 431dd62fb7..fdba2e5477 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -23,6 +23,7 @@ #include "fix_store_atom.h" #include "group.h" #include "input.h" +#include "label_map.h" #include "memory.h" #include "modify.h" #include "region.h" @@ -36,7 +37,7 @@ using namespace LAMMPS_NS; // customize by adding keyword // also customize compute_property_atom.cpp -enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS, +enum{ID,MOL,PROC,PROCP1,TYPE,TYPELABEL,ELEMENT,MASS, X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI, XSU,YSU,ZSU,XSUTRI,YSUTRI,ZSUTRI, IX,IY,IZ, @@ -140,6 +141,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) : if (vtype[i] == Dump::INT) cols += "%d "; else if (vtype[i] == Dump::DOUBLE) cols += "%g "; else if (vtype[i] == Dump::STRING) cols += "%s "; + else if (vtype[i] == Dump::STRING2) cols += "%s "; else if (vtype[i] == Dump::BIGINT) cols += BIGINT_FORMAT " "; vformat[i] = nullptr; } @@ -238,7 +240,7 @@ DumpCustom::~DumpCustom() void DumpCustom::init_style() { - // assemble ITEMS: column string from defaults and user values + // assemble ITEMS column string from defaults and user values delete[] columns; std::string combined; @@ -291,7 +293,7 @@ void DumpCustom::init_style() domain->boundary_string(boundstr); - // setup function ptrs + // setup function ptrs for writing header and file format if (binary && domain->triclinic == 0) header_choice = &DumpCustom::header_binary; @@ -310,6 +312,128 @@ void DumpCustom::init_style() else if (buffer_flag == 1) write_choice = &DumpCustom::write_string; else write_choice = &DumpCustom::write_lines; + // triclinic_general can be toggled by dump_modify before or between runs + // change any affected pack_choice function ptrs + + if (triclinic_general == 0) { + for (int n = 0; n < size_one; n++) { + if (pack_choice[n] == &DumpCustom::pack_x_triclinic_general) + pack_choice[n] = &DumpCustom::pack_x; + else if (pack_choice[n] == &DumpCustom::pack_y_triclinic_general) + pack_choice[n] = &DumpCustom::pack_y; + else if (pack_choice[n] == &DumpCustom::pack_z_triclinic_general) + pack_choice[n] = &DumpCustom::pack_z; + else if (pack_choice[n] == &DumpCustom::pack_xu_triclinic_general) { + if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_xu_triclinic; + else pack_choice[n] = &DumpCustom::pack_xu; + } else if (pack_choice[n] == &DumpCustom::pack_yu_triclinic_general) { + if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_yu_triclinic; + else pack_choice[n] = &DumpCustom::pack_yu; + } else if (pack_choice[n] == &DumpCustom::pack_zu_triclinic_general) { + if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_zu_triclinic; + else pack_choice[n] = &DumpCustom::pack_zu; + } + + else if (pack_choice[n] == &DumpCustom::pack_vx_triclinic_general) + pack_choice[n] = &DumpCustom::pack_vx; + else if (pack_choice[n] == &DumpCustom::pack_vy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_vy; + else if (pack_choice[n] == &DumpCustom::pack_vz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_vz; + else if (pack_choice[n] == &DumpCustom::pack_fx_triclinic_general) + pack_choice[n] = &DumpCustom::pack_fx; + else if (pack_choice[n] == &DumpCustom::pack_fy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_fy; + else if (pack_choice[n] == &DumpCustom::pack_fz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_fz; + + else if (pack_choice[n] == &DumpCustom::pack_mux_triclinic_general) + pack_choice[n] = &DumpCustom::pack_mux; + else if (pack_choice[n] == &DumpCustom::pack_muy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_muy; + else if (pack_choice[n] == &DumpCustom::pack_muz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_muz; + + else if (pack_choice[n] == &DumpCustom::pack_omegax_triclinic_general) + pack_choice[n] = &DumpCustom::pack_omegax; + else if (pack_choice[n] == &DumpCustom::pack_omegay_triclinic_general) + pack_choice[n] = &DumpCustom::pack_omegay; + else if (pack_choice[n] == &DumpCustom::pack_omegaz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_omegaz; + else if (pack_choice[n] == &DumpCustom::pack_angmomx_triclinic_general) + pack_choice[n] = &DumpCustom::pack_angmomx; + else if (pack_choice[n] == &DumpCustom::pack_angmomy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_angmomy; + else if (pack_choice[n] == &DumpCustom::pack_angmomz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_angmomz; + else if (pack_choice[n] == &DumpCustom::pack_tqx_triclinic_general) + pack_choice[n] = &DumpCustom::pack_tqx; + else if (pack_choice[n] == &DumpCustom::pack_tqy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_tqy; + else if (pack_choice[n] == &DumpCustom::pack_tqz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_tqz; + } + } + + if (triclinic_general == 1) { + for (int n = 0; n < size_one; n++) { + if (pack_choice[n] == &DumpCustom::pack_x) + pack_choice[n] = &DumpCustom::pack_x_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_y) + pack_choice[n] = &DumpCustom::pack_y_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_z) + pack_choice[n] = &DumpCustom::pack_z_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_xu || + pack_choice[n] == &DumpCustom::pack_xu_triclinic) + pack_choice[n] = &DumpCustom::pack_xu_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_yu || + pack_choice[n] == &DumpCustom::pack_yu_triclinic) + pack_choice[n] = &DumpCustom::pack_yu_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_zu || + pack_choice[n] == &DumpCustom::pack_zu_triclinic) + pack_choice[n] = &DumpCustom::pack_zu_triclinic_general; + + else if (pack_choice[n] == &DumpCustom::pack_vx) + pack_choice[n] = &DumpCustom::pack_vx_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_vy) + pack_choice[n] = &DumpCustom::pack_vy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_vz) + pack_choice[n] = &DumpCustom::pack_vz_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_fx) + pack_choice[n] = &DumpCustom::pack_fx_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_fy) + pack_choice[n] = &DumpCustom::pack_fy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_fz) + pack_choice[n] = &DumpCustom::pack_fz_triclinic_general; + + else if (pack_choice[n] == &DumpCustom::pack_mux) + pack_choice[n] = &DumpCustom::pack_mux_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_muy) + pack_choice[n] = &DumpCustom::pack_muy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_muz) + pack_choice[n] = &DumpCustom::pack_muz_triclinic_general; + + else if (pack_choice[n] == &DumpCustom::pack_omegax) + pack_choice[n] = &DumpCustom::pack_omegax_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_omegay) + pack_choice[n] = &DumpCustom::pack_omegay_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_omegaz) + pack_choice[n] = &DumpCustom::pack_omegaz_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_angmomx) + pack_choice[n] = &DumpCustom::pack_angmomx_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_angmomy) + pack_choice[n] = &DumpCustom::pack_angmomy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_angmomz) + pack_choice[n] = &DumpCustom::pack_angmomz_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_tqx) + pack_choice[n] = &DumpCustom::pack_tqx_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_tqy) + pack_choice[n] = &DumpCustom::pack_tqy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_tqz) + pack_choice[n] = &DumpCustom::pack_tqz_triclinic_general; + } + } + // find current ptr for each compute,fix,variable and custom atom property // check that fix frequency is acceptable @@ -695,7 +819,12 @@ int DumpCustom::count() for (i = 0; i < nlocal; i++) dchoose[i] = type[i]; ptr = dchoose; nstride = 1; - } else if (thresh_array[ithresh] == ELEMENT) { + } else if (thresh_array[ithresh] == TYPELABEL) { // dead code? + int *type = atom->type; + for (i = 0; i < nlocal; i++) dchoose[i] = type[i]; + ptr = dchoose; + nstride = 1; + } else if (thresh_array[ithresh] == ELEMENT) { // dead code? int *type = atom->type; for (i = 0; i < nlocal; i++) dchoose[i] = type[i]; ptr = dchoose; @@ -1229,18 +1358,21 @@ int DumpCustom::convert_string(int n, double *mybuf) } for (j = 0; j < nfield; j++) { + const auto maxsize = maxsbuf - offset; if (vtype[j] == Dump::INT) - offset += sprintf(&sbuf[offset],vformat[j],static_cast (mybuf[m])); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],static_cast (mybuf[m])); else if (vtype[j] == Dump::DOUBLE) - offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],mybuf[m]); else if (vtype[j] == Dump::STRING) - offset += sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],typenames[(int) mybuf[m]]); + else if (vtype[j] == Dump::STRING2) + offset += snprintf(&sbuf[offset],maxsize,vformat[j],atom->lmap->typelabel[(int) mybuf[m]-1].c_str()); else if (vtype[j] == Dump::BIGINT) - offset += sprintf(&sbuf[offset],vformat[j], + offset += snprintf(&sbuf[offset],maxsize,vformat[j], static_cast (mybuf[m])); m++; } - offset += sprintf(&sbuf[offset],"\n"); + offset += snprintf(&sbuf[offset],maxsbuf-offset,"\n"); } return offset; @@ -1283,6 +1415,8 @@ void DumpCustom::write_lines(int n, double *mybuf) else if (vtype[j] == Dump::DOUBLE) fprintf(fp,vformat[j],mybuf[m]); else if (vtype[j] == Dump::STRING) fprintf(fp,vformat[j],typenames[(int) mybuf[m]]); + else if (vtype[j] == Dump::STRING2) + fprintf(fp,vformat[j],atom->lmap->typelabel[(int) mybuf[m]-1].c_str()); else if (vtype[j] == Dump::BIGINT) fprintf(fp,vformat[j],static_cast (mybuf[m])); m++; @@ -1323,21 +1457,21 @@ int DumpCustom::parse_fields(int narg, char **arg) } else if (strcmp(arg[iarg],"element") == 0) { pack_choice[iarg] = &DumpCustom::pack_type; vtype[iarg] = Dump::STRING; + } else if (strcmp(arg[iarg],"typelabel") == 0) { + pack_choice[iarg] = &DumpCustom::pack_type; + vtype[iarg] = Dump::STRING2; } else if (strcmp(arg[iarg],"mass") == 0) { pack_choice[iarg] = &DumpCustom::pack_mass; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"x") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_x_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_x; + pack_choice[iarg] = &DumpCustom::pack_x; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"y") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_y_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_y; + pack_choice[iarg] = &DumpCustom::pack_y; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"z") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_z_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_z; + pack_choice[iarg] = &DumpCustom::pack_z; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xs") == 0) { if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xs_triclinic; @@ -1352,18 +1486,15 @@ int DumpCustom::parse_fields(int narg, char **arg) else pack_choice[iarg] = &DumpCustom::pack_zs; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xu") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic_general; - else if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic; + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic; else pack_choice[iarg] = &DumpCustom::pack_xu; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"yu") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_yu_triclinic_general; - else if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_yu_triclinic; + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_yu_triclinic; else pack_choice[iarg] = &DumpCustom::pack_yu; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"zu") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_zu_triclinic_general; - else if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zu_triclinic; + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zu_triclinic; else pack_choice[iarg] = &DumpCustom::pack_zu; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xsu") == 0) { @@ -1390,28 +1521,22 @@ int DumpCustom::parse_fields(int narg, char **arg) vtype[iarg] = Dump::INT; } else if (strcmp(arg[iarg],"vx") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_vx_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_vx; + pack_choice[iarg] = &DumpCustom::pack_vx; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"vy") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_vy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_vy; + pack_choice[iarg] = &DumpCustom::pack_vy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"vz") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_vz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_vz; + pack_choice[iarg] = &DumpCustom::pack_vz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"fx") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_fx_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_fx; + pack_choice[iarg] = &DumpCustom::pack_fx; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"fy") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_fy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_fy; + pack_choice[iarg] = &DumpCustom::pack_fy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"fz") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_fz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_fz; + pack_choice[iarg] = &DumpCustom::pack_fz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"q") == 0) { @@ -1423,20 +1548,17 @@ int DumpCustom::parse_fields(int narg, char **arg) } else if (strcmp(arg[iarg],"mux") == 0) { if (!atom->mu_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_mux_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_mux; + pack_choice[iarg] = &DumpCustom::pack_mux; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"muy") == 0) { if (!atom->mu_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_muy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_muy; + pack_choice[iarg] = &DumpCustom::pack_muy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"muz") == 0) { if (!atom->mu_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_muz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_muz; + pack_choice[iarg] = &DumpCustom::pack_muz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"mu") == 0) { if (!atom->mu_flag) @@ -1457,58 +1579,49 @@ int DumpCustom::parse_fields(int narg, char **arg) } else if (strcmp(arg[iarg],"omegax") == 0) { if (!atom->omega_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegax_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_omegax; + pack_choice[iarg] = &DumpCustom::pack_omegax; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"omegay") == 0) { if (!atom->omega_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegay_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_omegay; + pack_choice[iarg] = &DumpCustom::pack_omegay; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"omegaz") == 0) { if (!atom->omega_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegaz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_omegaz; + pack_choice[iarg] = &DumpCustom::pack_omegaz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"angmomx") == 0) { if (!atom->angmom_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_angmomx_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_angmomx; + pack_choice[iarg] = &DumpCustom::pack_angmomx; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"angmomy") == 0) { if (!atom->angmom_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_angmomy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_angmomy; + pack_choice[iarg] = &DumpCustom::pack_angmomy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"angmomz") == 0) { if (!atom->angmom_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_angmomz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_angmomz; + pack_choice[iarg] = &DumpCustom::pack_angmomz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"tqx") == 0) { if (!atom->torque_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_tqx_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_tqx; + pack_choice[iarg] = &DumpCustom::pack_tqx; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"tqy") == 0) { if (!atom->torque_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_tqy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_tqy; + pack_choice[iarg] = &DumpCustom::pack_tqy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"tqz") == 0) { if (!atom->torque_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_tqz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_tqz; + pack_choice[iarg] = &DumpCustom::pack_tqz; vtype[iarg] = Dump::DOUBLE; // compute or fix or variable or custom vector/array @@ -1797,9 +1910,9 @@ int DumpCustom::modify_param(int narg, char **arg) if (ptr == nullptr) error->all(FLERR,"Dump_modify int format does not contain d character"); char str[8]; - sprintf(str,"%s",BIGINT_FORMAT); + snprintf(str,8,"%s",BIGINT_FORMAT); *ptr = '\0'; - sprintf(format_bigint_user,"%s%s%s",format_int_user,&str[1],ptr+1); + snprintf(format_bigint_user,n,"%s%s%s",format_int_user,&str[1],ptr+1); *ptr = 'd'; } else if (strcmp(arg[1],"float") == 0) { diff --git a/src/dump_grid.cpp b/src/dump_grid.cpp index ac42a85b01..b052712e95 100644 --- a/src/dump_grid.cpp +++ b/src/dump_grid.cpp @@ -590,15 +590,16 @@ int DumpGrid::convert_string(int n, double *mybuf) } for (j = 0; j < nfield; j++) { + const auto maxsize = maxsbuf - offset; if (vtype[j] == Dump::INT) - offset += sprintf(&sbuf[offset],vformat[j],static_cast (mybuf[m])); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],static_cast (mybuf[m])); else if (vtype[j] == Dump::DOUBLE) - offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],mybuf[m]); else if (vtype[j] == Dump::BIGINT) - offset += sprintf(&sbuf[offset],vformat[j], static_cast (mybuf[m])); + offset += snprintf(&sbuf[offset],maxsize,vformat[j], static_cast (mybuf[m])); m++; } - offset += sprintf(&sbuf[offset],"\n"); + offset += snprintf(&sbuf[offset],maxsbuf-offset,"\n"); } return offset; @@ -776,9 +777,9 @@ int DumpGrid::modify_param(int narg, char **arg) if (ptr == nullptr) error->all(FLERR,"Dump_modify int format does not contain d character"); char str[8]; - sprintf(str,"%s",BIGINT_FORMAT); + snprintf(str,8,"%s",BIGINT_FORMAT); *ptr = '\0'; - sprintf(format_bigint_user,"%s%s%s",format_int_user,&str[1],ptr+1); + snprintf(format_bigint_user,n,"%s%s%s",format_int_user,&str[1],ptr+1); *ptr = 'd'; } else if (strcmp(arg[1],"float") == 0) { diff --git a/src/dump_local.cpp b/src/dump_local.cpp index 8d546634b6..bcf2a3a757 100644 --- a/src/dump_local.cpp +++ b/src/dump_local.cpp @@ -264,9 +264,9 @@ int DumpLocal::modify_param(int narg, char **arg) if (ptr == nullptr) error->all(FLERR, "Dump_modify int format does not contain d character"); char str[8]; - sprintf(str,"%s",BIGINT_FORMAT); + snprintf(str,8,"%s",BIGINT_FORMAT); *ptr = '\0'; - sprintf(format_bigint_user,"%s%s%s",format_int_user,&str[1],ptr+1); + snprintf(format_bigint_user,n,"%s%s%s",format_int_user,&str[1],ptr+1); *ptr = 'd'; } else if (strcmp(arg[1],"float") == 0) { @@ -387,17 +387,18 @@ int DumpLocal::convert_string(int n, double *mybuf) } for (j = 0; j < size_one; j++) { + const auto maxsize = maxsbuf - offset; if (vtype[j] == Dump::INT) - offset += sprintf(&sbuf[offset],vformat[j],static_cast (mybuf[m])); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],static_cast (mybuf[m])); else if (vtype[j] == Dump::DOUBLE) - offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],mybuf[m]); else if (vtype[j] == Dump::BIGINT) - offset += sprintf(&sbuf[offset],vformat[j],static_cast (mybuf[m])); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],static_cast (mybuf[m])); else - offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]); + offset += snprintf(&sbuf[offset],maxsize,vformat[j],mybuf[m]); m++; } - offset += sprintf(&sbuf[offset],"\n"); + offset += snprintf(&sbuf[offset],maxsbuf-offset,"\n"); } return offset; diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp index f7ab77b2bf..84a8ead6fd 100644 --- a/src/dump_xyz.cpp +++ b/src/dump_xyz.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "error.h" +#include "label_map.h" #include "memory.h" #include "update.h" @@ -84,7 +85,7 @@ void DumpXYZ::init_style() typenames = new char*[ntypes+1]; for (int itype = 1; itype <= ntypes; itype++) { typenames[itype] = new char[12]; - sprintf(typenames[itype],"%d",itype); + snprintf(typenames[itype],12,"%d",itype); } } @@ -122,6 +123,32 @@ int DumpXYZ::modify_param(int narg, char **arg) return ntypes+1; } + if (strcmp(arg[0],"types") == 0) { + if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); + + if (typenames) { + for (int i = 1; i <= ntypes; i++) + delete [] typenames[i]; + + delete [] typenames; + typenames = nullptr; + } + + if (strcmp(arg[1],"numeric") == 0) { + return 2; + } else if (strcmp(arg[1],"labels") == 0) { + if (!atom->labelmapflag) + error->all(FLERR, "Label map must be defined when using 'types labels'"); + } else error->all(FLERR, "Illegal option for dump_modify 'types' keyword"); + + typenames = new char*[ntypes+1]; + for (int itype = 1; itype <= ntypes; itype++) { + typenames[itype] = utils::strdup(atom->lmap->typelabel[itype-1]); + } + + return 2; + } + return 0; } @@ -179,7 +206,7 @@ int DumpXYZ::convert_string(int n, double *mybuf) memory->grow(sbuf,maxsbuf,"dump:sbuf"); } - offset += sprintf(&sbuf[offset], format, typenames[static_cast (mybuf[m+1])], + offset += snprintf(&sbuf[offset], maxsbuf-offset, format, typenames[static_cast (mybuf[m+1])], mybuf[m+2], mybuf[m+3], mybuf[m+4]); m += size_one; } diff --git a/src/finish.cpp b/src/finish.cpp index 554f250fe1..c774f51e58 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -62,7 +62,8 @@ Finish::Finish(LAMMPS *lmp) : Pointers(lmp) {} void Finish::end(int flag) { - int i,nneigh,nneighfull; + int i; + bigint nneigh,nneighfull; int histo[10]; int minflag,prdflag,tadflag,hyperflag; int timeflag,fftflag,histoflag,neighflag; diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 2a10b9d603..cad157f2be 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -99,10 +99,22 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].pair = nullptr; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR,arg[iarg+3],1,atom->ntypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); - utils::bounds(FLERR,arg[iarg+4],1,atom->ntypes, - adapt[nadapt].jlo,adapt[nadapt].jhi,error); + utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, lmp, Atom::ATOM); + utils::bounds_typelabel(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, lmp, Atom::ATOM); + + // switch i,j if i > j, if wildcards were not used + + if ( (adapt[nadapt].ilo == adapt[nadapt].ihi) && + (adapt[nadapt].jlo == adapt[nadapt].jhi) && + (adapt[nadapt].ilo > adapt[nadapt].jlo) ) { + adapt[nadapt].jlo = adapt[nadapt].ihi; + adapt[nadapt].ilo = adapt[nadapt].jhi; + adapt[nadapt].ihi = adapt[nadapt].ilo; + adapt[nadapt].jhi = adapt[nadapt].jlo; + } + if (utils::strmatch(arg[iarg+5],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+5]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+6, arg[iarg+5]); @@ -114,8 +126,8 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].bond = nullptr; adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].bparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR,arg[iarg+3],1,atom->nbondtypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); + utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->nbondtypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, lmp, Atom::BOND); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); @@ -127,8 +139,8 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].angle = nullptr; adapt[nadapt].astyle = utils::strdup(arg[iarg+1]); adapt[nadapt].aparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR,arg[iarg+3],1,atom->nangletypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); + utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->nangletypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, lmp, Atom::ANGLE); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); diff --git a/src/fix_bond_history.cpp b/src/fix_bond_history.cpp index 2d344e24fc..00ef0449f8 100644 --- a/src/fix_bond_history.cpp +++ b/src/fix_bond_history.cpp @@ -33,7 +33,7 @@ static constexpr int DELTA = 8192; /* ---------------------------------------------------------------------- */ FixBondHistory::FixBondHistory(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), bondstore(nullptr), id_fix(nullptr), id_array(nullptr) + Fix(lmp, narg, arg), bondstore(nullptr), bondtype_orig(nullptr), bondstore_comp(nullptr), bondstore_orig(nullptr), id_fix(nullptr), id_array(nullptr) { if (narg != 5) error->all(FLERR, "Illegal fix bond/history command"); @@ -53,7 +53,6 @@ FixBondHistory::FixBondHistory(LAMMPS *lmp, int narg, char **arg) : updated_bond_flag = 0; maxbond = 0; - allocate(); } /* ---------------------------------------------------------------------- */ @@ -65,6 +64,8 @@ FixBondHistory::~FixBondHistory() delete[] id_array; memory->destroy(bondstore); + memory->destroy(bondstore_comp); + memory->destroy(bondtype_orig); } /* ---------------------------------------------------------------------- */ @@ -97,7 +98,7 @@ void FixBondHistory::post_constructor() void FixBondHistory::update_atom_value(int i, int m, int idata, double value) { - if (idata >= ndata || m > nbond) error->all(FLERR, "Index exceeded in fix bond history"); + if (idata >= ndata || m > nbond) error->one(FLERR, "Index exceeded in fix bond history"); atom->darray[index][i][m * ndata + idata] = value; } @@ -105,7 +106,7 @@ void FixBondHistory::update_atom_value(int i, int m, int idata, double value) double FixBondHistory::get_atom_value(int i, int m, int idata) { - if (idata >= ndata || m > nbond) error->all(FLERR, "Index exceeded in fix bond history"); + if (idata >= ndata || m > nbond) error->one(FLERR, "Index exceeded in fix bond history"); return atom->darray[index][i][m * ndata + idata]; } @@ -135,6 +136,7 @@ void FixBondHistory::pre_exchange() int nlocal = atom->nlocal; tagint **bond_atom = atom->bond_atom; + int **bond_type = atom->bond_type; int *num_bond = atom->num_bond; tagint *tag = atom->tag; @@ -142,12 +144,12 @@ void FixBondHistory::pre_exchange() i1 = bondlist[n][0]; i2 = bondlist[n][1]; - // skip bond if already broken - if (bondlist[n][2] <= 0) { continue; } + // skip bond if already broken or not allocated + if (bondlist[n][2] <= 0 || !setflag[bondlist[n][2]]) { continue; } if (i1 < nlocal) { for (m = 0; m < num_bond[i1]; m++) { - if (bond_atom[i1][m] == tag[i2]) { + if (bond_atom[i1][m] == tag[i2] && setflag[bond_type[i1][m]]) { for (idata = 0; idata < ndata; idata++) { stored[i1][m * ndata + idata] = bondstore[n][idata]; } @@ -157,7 +159,7 @@ void FixBondHistory::pre_exchange() if (i2 < nlocal) { for (m = 0; m < num_bond[i2]; m++) { - if (bond_atom[i2][m] == tag[i1]) { + if (bond_atom[i2][m] == tag[i1] && setflag[bond_type[i2][m]]) { for (idata = 0; idata < ndata; idata++) { stored[i2][m * ndata + idata] = bondstore[n][idata]; } @@ -179,17 +181,21 @@ void FixBondHistory::allocate() else maxbond = static_cast(LB_FACTOR * atom->nbonds / comm->nprocs); memory->create(bondstore, maxbond, ndata, "fix_bond_store:bondstore"); + if (hybrid_flag) { + memory->create(bondstore_comp, maxbond, ndata, "fix_bond_store:bondstore_comp"); + memory->create(bondtype_orig, maxbond, "fix_bond_store:bondtype_orig"); + } } /* ---------------------------------------------------------------------- */ void FixBondHistory::setup_post_neighbor() { - //Grow array if number of bonds has increased - while (neighbor->nbondlist >= maxbond) { - maxbond += DELTA; - memory->grow(bondstore, maxbond, ndata, "fix_bond_store:bondstore"); - } + hybrid_flag = 0; + for (int i = 1; i <= atom->nbondtypes; i++) + if (!setflag[i]) hybrid_flag = 1; + + if (maxbond == 0) allocate(); pre_exchange(); post_neighbor(); @@ -206,6 +212,10 @@ void FixBondHistory::post_neighbor() while (neighbor->nbondlist >= maxbond) { maxbond += DELTA; memory->grow(bondstore, maxbond, ndata, "fix_bond_store:bondstore"); + if (hybrid_flag) { + memory->grow(bondstore_comp, maxbond, ndata, "fix_bond_store:bondstore_comp"); + memory->grow(bondtype_orig, maxbond, "fix_bond_store:bondtype_orig"); + } } int i1, i2, n, m, idata; @@ -215,6 +225,7 @@ void FixBondHistory::post_neighbor() int nlocal = atom->nlocal; tagint **bond_atom = atom->bond_atom; + int **bond_type = atom->bond_type; int *num_bond = atom->num_bond; tagint *tag = atom->tag; @@ -222,12 +233,12 @@ void FixBondHistory::post_neighbor() i1 = bondlist[n][0]; i2 = bondlist[n][1]; - // skip bond if already broken - if (bondlist[n][2] <= 0) { continue; } + // skip bond if already broken or not allocated + if (bondlist[n][2] <= 0 || !setflag[bondlist[n][2]]) { continue; } if (i1 < nlocal) { for (m = 0; m < num_bond[i1]; m++) { - if (bond_atom[i1][m] == tag[i2]) { + if (bond_atom[i1][m] == tag[i2] && setflag[bond_type[i1][m]]) { for (idata = 0; idata < ndata; idata++) { bondstore[n][idata] = stored[i1][m * ndata + idata]; } @@ -237,7 +248,7 @@ void FixBondHistory::post_neighbor() if (i2 < nlocal) { for (m = 0; m < num_bond[i2]; m++) { - if (bond_atom[i2][m] == tag[i1]) { + if (bond_atom[i2][m] == tag[i1] && setflag[bond_type[i2][m]]) { for (idata = 0; idata < ndata; idata++) { bondstore[n][idata] = stored[i2][m * ndata + idata]; } @@ -246,6 +257,12 @@ void FixBondHistory::post_neighbor() } } + if (hybrid_flag) { + nbondlist_orig = nbondlist; + for (n = 0; n < nbondlist; n++) + bondtype_orig[n] = bondlist[n][2]; + } + updated_bond_flag = 1; } @@ -294,6 +311,57 @@ void FixBondHistory::set_arrays(int i) for (int idata = 0; idata < ndata; idata++) stored[i][m * ndata + idata] = 0.0; } +/* ---------------------------------------------------------------------- + Compress history arrays, cutting out unused types, for bond hybrid +------------------------------------------------------------------------- */ + +void FixBondHistory::compress_history() +{ + // if this is a re-neighbor step or updating, compress bondstore + + int type; + int ncomp = 0; + if (update_flag || (neighbor->ago == 0)) { + for (int n = 0; n < nbondlist_orig; n++) { + type = bondtype_orig[n]; + + if (type <= 0) continue; + if (!setflag[type]) continue; + + for (int m = 0; m < ndata; m++) + bondstore_comp[ncomp][m] = bondstore[n][m]; + ncomp += 1; + } + } + + // replace ptr to original array + bondstore_orig = bondstore; + bondstore = bondstore_comp; +} + +/* ---------------------------------------------------------------------- */ + +void FixBondHistory::uncompress_history() +{ + if (update_flag) { + int type; + int ncomp = 0; + for (int n = 0; n < nbondlist_orig; n++) { + type = bondtype_orig[n]; + + if (type <= 0) continue; + if (!setflag[type]) continue; + + for (int m = 0; m < ndata; m++) + bondstore_orig[n][m] = bondstore[ncomp][m]; + ncomp += 1; + } + } + + // restore ptr to original array + bondstore = bondstore_orig; +} + /* ---------------------------------------------------------------------- Delete bond by zeroing data ------------------------------------------------------------------------- */ diff --git a/src/fix_bond_history.h b/src/fix_bond_history.h index e19deee82f..377685ea84 100644 --- a/src/fix_bond_history.h +++ b/src/fix_bond_history.h @@ -53,20 +53,32 @@ class FixBondHistory : public Fix { void check_cache(int, int); void clear_cache(); + // methods for bond style hybrid + void compress_history(); + void uncompress_history(); + // if data is temporarily stored while the bond_atom array // is being reordered, use map of vectors with pairs for keys // to enable quick look up std::map, std::vector> cached_histories; + int *setflag; // Set by BondBPM, which bond types are used double **bondstore; int stored_flag; + int ndata; protected: void allocate(); - int update_flag; //Flag whether history values can evolve + int hybrid_flag; + int nbondlist_orig; + int *bondtype_orig; + double **bondstore_comp; + double **bondstore_orig; + + int update_flag; // Flag whether history values can evolve int updated_bond_flag; - int nbond, maxbond, ndata; + int nbond, maxbond; int index; char *id_fix; char *id_array; diff --git a/src/fix_deposit.cpp b/src/fix_deposit.cpp index ccf2cf51f1..d6630bcbf0 100644 --- a/src/fix_deposit.cpp +++ b/src/fix_deposit.cpp @@ -60,10 +60,10 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : // required args - ninsert = utils::inumeric(FLERR,arg[3],false,lmp); - ntype = utils::inumeric(FLERR,arg[4],false,lmp); - nfreq = utils::inumeric(FLERR,arg[5],false,lmp); - seed = utils::inumeric(FLERR,arg[6],false,lmp); + ninsert = utils::inumeric(FLERR, arg[3], false, lmp); + ntype = utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp); + nfreq = utils::inumeric(FLERR, arg[5], false, lmp); + seed = utils::inumeric(FLERR, arg[6], false, lmp); if (seed <= 0) error->all(FLERR,"Illegal fix deposit command"); @@ -630,7 +630,7 @@ void FixDeposit::pre_exchange() // rebuild atom map if (atom->map_style != Atom::MAP_NONE) { - if (success) atom->map_init(); + atom->map_init(); atom->map_set(); } diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp index a8b14940f4..05aaf321a7 100644 --- a/src/fix_indent.cpp +++ b/src/fix_indent.cpp @@ -61,6 +61,7 @@ FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) : // read geometry of indenter and optional args + istyle = NONE; int iarg = geometry(narg - 4, &arg[4]) + 4; options(narg - iarg, &arg[iarg]); @@ -474,14 +475,12 @@ int FixIndent::geometry(int narg, char **arg) { if (narg < 0) utils::missing_cmd_args(FLERR, "fix indent", error); - istyle = NONE; xstr = ystr = zstr = rstr = pstr = nullptr; xvalue = yvalue = zvalue = rvalue = pvalue = 0.0; // sphere if (strcmp(arg[0], "sphere") == 0) { - if (istyle != NONE) error->all(FLERR, "Fix indent requires a single geometry keyword"); if (5 > narg) utils::missing_cmd_args(FLERR, "fix indent sphere", error); if (utils::strmatch(arg[1], "^v_")) { @@ -508,7 +507,6 @@ int FixIndent::geometry(int narg, char **arg) // cylinder if (strcmp(arg[0], "cylinder") == 0) { - if (istyle != NONE) error->all(FLERR, "Fix indent requires a single geometry keyword"); if (5 > narg) utils::missing_cmd_args(FLERR, "fix indent cylinder", error); if (strcmp(arg[1], "x") == 0) { @@ -556,7 +554,6 @@ int FixIndent::geometry(int narg, char **arg) // cone if (strcmp(arg[0], "cone") == 0) { - if (istyle != NONE) error->all(FLERR, "Fix indent requires a single geometry keyword"); if (8 > narg) utils::missing_cmd_args(FLERR, "fix indent cone", error); if (strcmp(arg[1], "x") == 0) { @@ -619,7 +616,6 @@ int FixIndent::geometry(int narg, char **arg) // plane if (strcmp(arg[0], "plane") == 0) { - if (istyle != NONE) error->all(FLERR, "Fix indent requires a single geometry keyword"); if (4 > narg) utils::missing_cmd_args(FLERR, "fix indent plane", error); if (strcmp(arg[1], "x") == 0) cdim = 0; @@ -647,7 +643,7 @@ int FixIndent::geometry(int narg, char **arg) // invalid istyle arg - error->all(FLERR, "Unknown fix indent argument: {}", arg[0]); + error->all(FLERR, "Unknown fix indent geometry: {}", arg[0]); return 0; } diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index a7536800cb..f2ad246611 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -53,7 +53,7 @@ enum{ISO,ANISO,TRICLINIC}; ---------------------------------------------------------------------- */ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), id_dilate(nullptr), irregular(nullptr), id_temp(nullptr), + Fix(lmp, narg, arg), id_dilate(nullptr), irregular(nullptr), step_respa(nullptr), id_temp(nullptr), id_press(nullptr), eta(nullptr), eta_dot(nullptr), eta_dotdot(nullptr), eta_mass(nullptr), etap(nullptr), etap_dot(nullptr), etap_dotdot(nullptr), etap_mass(nullptr) { @@ -712,8 +712,10 @@ void FixNH::init() else kspace_flag = 0; if (utils::strmatch(update->integrate_style,"^respa")) { - nlevels_respa = (dynamic_cast(update->integrate))->nlevels; - step_respa = (dynamic_cast(update->integrate))->step; + auto respa_ptr = dynamic_cast(update->integrate); + if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style); + nlevels_respa = respa_ptr->nlevels; + step_respa = respa_ptr->step; dto = 0.5*step_respa[0]; } @@ -1692,8 +1694,13 @@ void FixNH::reset_dt() // If using respa, then remap is performed in innermost level - if (utils::strmatch(update->integrate_style,"^respa")) + if (utils::strmatch(update->integrate_style,"^respa")) { + auto respa_ptr = dynamic_cast(update->integrate); + if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style); + nlevels_respa = respa_ptr->nlevels; + step_respa = respa_ptr->step; dto = 0.5*step_respa[0]; + } if (pstat_flag) pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain); diff --git a/src/group.cpp b/src/group.cpp index a586c33ed9..baf9f377ff 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -229,12 +229,16 @@ void Group::assign(int narg, char **arg) else error->all(FLERR,"Illegal group command"); tagint bound1,bound2; - bound1 = utils::tnumeric(FLERR,arg[3],false,lmp); + if (category == TYPE) + bound1 = (tagint) utils::expand_type_int(FLERR, arg[3], Atom::ATOM, lmp); + else bound1 = utils::tnumeric(FLERR, arg[3], false, lmp); bound2 = -1; if (condition == BETWEEN) { if (narg != 5) error->all(FLERR,"Illegal group command"); - bound2 = utils::tnumeric(FLERR,arg[4],false,lmp); + if (category == TYPE) + bound2 = (tagint) utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp); + else bound2 = utils::tnumeric(FLERR, arg[4], false, lmp); } else if (narg != 4) error->all(FLERR,"Illegal group command"); int *attribute = nullptr; @@ -304,26 +308,34 @@ void Group::assign(int narg, char **arg) else if (category == MOLECULE) tattribute = atom->molecule; else if (category == ID) tattribute = atom->tag; + char *typestr = nullptr; tagint start,stop,delta; for (int iarg = 2; iarg < narg; iarg++) { delta = 1; - try { - ValueTokenizer values(arg[iarg],":"); - start = values.next_tagint(); - if (utils::strmatch(arg[iarg],"^-?\\d+$")) { - stop = start; - } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+$")) { - stop = values.next_tagint(); - } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+:\\d+$")) { - stop = values.next_tagint(); - delta = values.next_tagint(); - } else throw TokenizerException("Syntax error",""); - } catch (TokenizerException &e) { - error->all(FLERR,"Incorrect range string '{}': {}",arg[iarg],e.what()); + if (category == TYPE) { + delete[] typestr; + typestr = utils::expand_type(FLERR, arg[iarg], Atom::ATOM, lmp); + if (typestr) stop = start = utils::tnumeric(FLERR, typestr, false, lmp); + } + if (typestr == nullptr) { + try { + ValueTokenizer values(arg[iarg],":"); + start = values.next_tagint(); + if (utils::strmatch(arg[iarg],"^-?\\d+$")) { + stop = start; + } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+$")) { + stop = values.next_tagint(); + } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+:\\d+$")) { + stop = values.next_tagint(); + delta = values.next_tagint(); + } else throw TokenizerException("Syntax error",""); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect range string '{}': {}",arg[iarg],e.what()); + } + if (delta < 1) + error->all(FLERR,"Illegal range increment value"); } - if (delta < 1) - error->all(FLERR,"Illegal range increment value"); // add to group if attribute matches value or sequence @@ -337,6 +349,8 @@ void Group::assign(int narg, char **arg) (tattribute[i]-start) % delta == 0) mask[i] |= bit; } } + + delete[] typestr; } // style = variable diff --git a/src/input.cpp b/src/input.cpp index c9a3cf5f52..826b1821d5 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -888,6 +888,7 @@ void Input::clear() lmp->destroy(); lmp->create(); lmp->post_create(); + variable->clear_in_progress(); } /* ---------------------------------------------------------------------- */ diff --git a/src/label_map.cpp b/src/label_map.cpp index 67b1ae480d..52bf3f92f2 100644 --- a/src/label_map.cpp +++ b/src/label_map.cpp @@ -14,6 +14,7 @@ #include "label_map.h" #include "atom.h" +#include "citeme.h" #include "comm.h" #include "error.h" #include "force.h" @@ -22,6 +23,19 @@ using namespace LAMMPS_NS; +static const char cite_type_label_framework[] = + "Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419\n\n" + "@Article{Gissinger24,\n" + " author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi," + " Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},\n" + " title = {Type Label Framework for Bonded Force Fields in LAMMPS},\n" + " journal = {J. Phys. Chem. B},\n" + " year = 2024,\n" + " volume = 128,\n" + " number = 13,\n" + " pages = {3282–-3297}\n" + "}\n\n"; + /* ---------------------------------------------------------------------- */ LabelMap::LabelMap(LAMMPS *_lmp, int _natomtypes, int _nbondtypes, int _nangletypes, @@ -30,6 +44,8 @@ LabelMap::LabelMap(LAMMPS *_lmp, int _natomtypes, int _nbondtypes, int _nanglety natomtypes(_natomtypes), nbondtypes(_nbondtypes), nangletypes(_nangletypes), ndihedraltypes(_ndihedraltypes), nimpropertypes(_nimpropertypes) { + if (lmp->citeme) lmp->citeme->add(cite_type_label_framework); + lmap2lmap.atom = lmap2lmap.bond = lmap2lmap.angle = lmap2lmap.dihedral = lmap2lmap.improper = nullptr; reset_type_labels(); diff --git a/src/label_map.h b/src/label_map.h index a96fcc255c..eeab3aeae8 100644 --- a/src/label_map.h +++ b/src/label_map.h @@ -22,6 +22,8 @@ namespace LAMMPS_NS { class LabelMap : protected Pointers { friend class AtomVec; + friend class DumpCustom; + friend class DumpXYZ; friend class ReadData; public: diff --git a/src/library.cpp b/src/library.cpp index e5c3021954..bb58762563 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1198,14 +1198,31 @@ internally by the :doc:`Fortran interface ` and are not likely to be us * - triclinic - 1 if the the simulation box is triclinic, 0 if orthogonal. See :doc:`change_box`. + +**Communication status** + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Keyword + - Description / Return value * - universe_rank - MPI rank on LAMMPS' universe communicator (0 <= universe_rank < universe_size) * - universe_size - Number of ranks on LAMMPS' universe communicator (world_size <= universe_size) * - world_rank - - MPI rank on LAMMPS' world communicator (0 <= world_rank < world_size) + - MPI rank on LAMMPS' world communicator (0 <= world_rank < world_size, aka comm->me) * - world_size - - Number of ranks on LAMMPS' world communicator + - Number of ranks on LAMMPS' world communicator (aka comm->nprocs) + * - comm_style + - communication style (0 = BRICK, 1 = TILED) + * - comm_layout + - communication layout (0 = LAYOUT_UNIFORM, 1 = LAYOUT_NONUNIFORM, 2 = LAYOUT_TILED) + * - comm_mode + - communication mode (0 = SINGLE, 1 = MULTI, 2 = MULTIOLD) + * - ghost_velocity + - whether velocities are communicated for ghost atoms (0 = no, 1 = yes) .. _extract_system_sizes: @@ -1310,6 +1327,10 @@ int lammps_extract_setting(void *handle, const char *keyword) if (strcmp(keyword,"world_rank") == 0) return lmp->comm->me; if (strcmp(keyword,"world_size") == 0) return lmp->comm->nprocs; if (strcmp(keyword,"nthreads") == 0) return lmp->comm->nthreads; + if (strcmp(keyword,"comm_style") == 0) return lmp->comm->style; + if (strcmp(keyword,"comm_layout") == 0) return lmp->comm->layout; + if (strcmp(keyword,"comm_mode") == 0) return lmp->comm->mode; + if (strcmp(keyword,"ghost_velocity") == 0) return lmp->comm->ghost_velocity; if (strcmp(keyword,"nlocal") == 0) return lmp->atom->nlocal; if (strcmp(keyword,"nghost") == 0) return lmp->atom->nghost; @@ -1386,6 +1407,7 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name) if (strcmp(name,"xy") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"xz") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"yz") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"procgrid") == 0) return LAMMPS_INT; if (strcmp(name,"natoms") == 0) return LAMMPS_BIGINT; if (strcmp(name,"nbonds") == 0) return LAMMPS_BIGINT; @@ -1604,6 +1626,10 @@ report the "native" data type. The following tables are provided: - double - 1 - triclinic tilt factor. See :doc:`Howto_triclinic`. + * - procgrid + - int + - 3 + - processor count assigned to each dimension of 3d grid. See :doc:`processors`. .. _extract_system_settings: @@ -1861,6 +1887,9 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"xy") == 0) return (void *) &lmp->domain->xy; if (strcmp(name,"xz") == 0) return (void *) &lmp->domain->xz; if (strcmp(name,"yz") == 0) return (void *) &lmp->domain->yz; + if (((lmp->comm->layout == Comm::LAYOUT_UNIFORM) || + (lmp->comm->layout == Comm::LAYOUT_NONUNIFORM)) && (strcmp(name,"procgrid") == 0)) + return (void *) &lmp->comm->procgrid; if (strcmp(name,"natoms") == 0) return (void *) &lmp->atom->natoms; if (strcmp(name,"ntypes") == 0) return (void *) &lmp->atom->ntypes; @@ -1913,7 +1942,7 @@ void *lammps_extract_global(void *handle, const char *name) * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 27June2024 This function returns an integer that corresponds to the local atom index for an atom with the global atom ID *id*. The atom ID is passed @@ -2391,7 +2420,7 @@ use to avoid a memory leak. Example: .. code-block:: c - double *dptr = (double *) lammps_extract_variable(handle,name,NULL); + double *dptr = (double *) lammps_extract_variable(handle, name, NULL); double value = *dptr; lammps_free((void *)dptr); @@ -2402,16 +2431,25 @@ content will not be updated in case the variable is re-evaluated. To avoid a memory leak, this pointer needs to be freed after use in the calling program. -For *vector*\ -style variables, the returned pointer is to actual LAMMPS data. -The pointer should not be deallocated. Its length depends on the variable, -compute, or fix data used to construct the *vector*\ -style variable. -This length can be fetched by calling this function with *group* set to the -constant "LMP_SIZE_VECTOR", which returns a ``void *`` pointer that can be -dereferenced to an integer that is the length of the vector. This pointer -needs to be deallocated when finished with it to avoid memory leaks. +For *vector*\ -style variables, the returned pointer points to actual +LAMMPS data and thus it should **not** be deallocated. Its length +depends on the variable, compute, or fix data used to construct the +*vector*\ -style variable. This length can be fetched by calling this +function with *group* set to a non-NULL pointer (NULL returns the vector). +In that case it will return the vector length as an allocated int +pointer cast to a ``void *`` pointer. That pointer can be recast and +dereferenced to an integer yielding the length of the vector. This pointer +must be deallocated when finished with it to avoid memory leaks. Example: + +.. code-block:: c + + double *vectvals = (double *) lammps_extract_variable(handle, name, NULL); + int *intptr = (int *) lammps_extract_variable(handle, name, 1); + int vectlen = *intptr; + lammps_free((void *)intptr); For other variable styles the returned pointer needs to be cast to -a char pointer. It should not be deallocated. +a char pointer and it should **not** be deallocated. Example: .. code-block:: c @@ -2423,7 +2461,7 @@ a char pointer. It should not be deallocated. LAMMPS cannot easily check if it is valid to access the data referenced by the variables (e.g., computes, fixes, or thermodynamic info), so it may fail with an error. The caller has to make certain - that the data are extracted only when it safe to evaluate the variable + that the data is extracted only when it safe to evaluate the variable and thus an error or crash are avoided. \endverbatim @@ -2458,7 +2496,7 @@ void *lammps_extract_variable(void *handle, const char *name, const char *group) } else if (lmp->input->variable->vectorstyle(ivar)) { double *values = nullptr; int nvector = lmp->input->variable->compute_vector(ivar, &values); - if (group != nullptr && strcmp(group,"LMP_SIZE_VECTOR") == 0) { + if (group) { int* nvecptr = (int *) malloc(sizeof(int)); *nvecptr = nvector; return (void *) nvecptr; diff --git a/src/library.h b/src/library.h index 0e579de2e9..fa4a3bd0a5 100644 --- a/src/library.h +++ b/src/library.h @@ -175,9 +175,9 @@ void *lammps_extract_atom(void *handle, const char *name); * Library functions to access data from computes, fixes, variables in LAMMPS * ---------------------------------------------------------------------- */ -void *lammps_extract_compute(void *handle, const char *, int, int); -void *lammps_extract_fix(void *handle, const char *, int, int, int, int); -void *lammps_extract_variable(void *handle, const char *, const char *); +void *lammps_extract_compute(void *handle, const char *id, int style, int type); +void *lammps_extract_fix(void *handle, const char *id, int style, int type, int nrow, int ncol); +void *lammps_extract_variable(void *handle, const char *name, const char *group); int lammps_extract_variable_datatype(void *handle, const char *name); int lammps_set_variable(void *handle, const char *name, const char *str); int lammps_set_string_variable(void *handle, const char *name, const char *str); diff --git a/src/main.cpp b/src/main.cpp index caf1d4d53c..da80d66b52 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -19,6 +19,7 @@ #include #include +#include #if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE) #include @@ -89,6 +90,11 @@ int main(int argc, char **argv) finalize(); MPI_Abort(MPI_COMM_WORLD, 1); exit(1); + } catch (std::bad_alloc &ae) { + fprintf(stderr, "C++ memory allocation failed: %s\n", ae.what()); + finalize(); + MPI_Abort(MPI_COMM_WORLD, 1); + exit(1); } catch (std::exception &e) { fprintf(stderr, "Exception: %s\n", e.what()); finalize(); diff --git a/src/molecule.cpp b/src/molecule.cpp index d0c8e793b3..55dfb4d15d 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -447,30 +447,30 @@ void Molecule::read(int flag) int nmatch = values.count(); int nwant = 0; - if (values.contains("atoms")) { + if (values.matches("^\\s*\\d+\\s+atoms")) { natoms = values.next_int(); nwant = 2; - } else if (values.contains("bonds")) { + } else if (values.matches("^\\s*\\d+\\s+bonds")) { nbonds = values.next_int(); nwant = 2; - } else if (values.contains("angles")) { + } else if (values.matches("^\\s*\\d+\\s+angles")) { nangles = values.next_int(); nwant = 2; - } else if (values.contains("dihedrals")) { + } else if (values.matches("^\\s*\\d+\\s+dihedrals")) { ndihedrals = values.next_int(); nwant = 2; - } else if (values.contains("impropers")) { + } else if (values.matches("^\\s*\\d+\\s+impropers")) { nimpropers = values.next_int(); nwant = 2; - } else if (values.contains("fragments")) { + } else if (values.matches("^\\s*\\d+\\s+fragments")) { nfragments = values.next_int(); nwant = 2; - } else if (values.contains("mass")) { + } else if (values.matches("^\\s*\\f+\\s+mass")) { massflag = 1; masstotal = values.next_double(); nwant = 2; masstotal *= sizescale * sizescale * sizescale; - } else if (values.contains("com")) { + } else if (values.matches("^\\s*\\f+\\s+\\f+\\s+\\f+\\s+com")) { comflag = 1; com[0] = values.next_double(); com[1] = values.next_double(); @@ -480,8 +480,8 @@ void Molecule::read(int flag) com[1] *= sizescale; com[2] *= sizescale; if (domain->dimension == 2 && com[2] != 0.0) - error->all(FLERR, "Molecule file z center-of-mass must be 0.0 for 2d"); - } else if (values.contains("inertia")) { + error->all(FLERR, "Molecule file z center-of-mass must be 0.0 for 2d systems"); + } else if (values.matches("^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+inertia")) { inertiaflag = 1; itensor[0] = values.next_double(); itensor[1] = values.next_double(); @@ -497,7 +497,7 @@ void Molecule::read(int flag) itensor[3] *= scale5; itensor[4] *= scale5; itensor[5] *= scale5; - } else if (values.contains("body")) { + } else if (values.matches("^\\s*\\d+\\s+\\f+\\s+body")) { bodyflag = 1; avec_body = dynamic_cast(atom->style_match("body")); if (!avec_body) error->all(FLERR, "Molecule file requires atom style body"); @@ -506,10 +506,8 @@ void Molecule::read(int flag) nwant = 3; } else { // unknown header keyword - if (utils::strmatch(text, "^\\d+\\s+\\S+")) { - values.next_int(); - auto keyword = values.next_string(); - error->one(FLERR, "Invalid header keyword: {}", keyword); + if (values.matches("^\\s*\\f+\\s+\\S+")) { + error->one(FLERR, "Unknown keyword or incorrectly formatted header line: {}", line); } else break; } diff --git a/src/my_page.h b/src/my_page.h index ea19dc8e74..1f5c9ad797 100644 --- a/src/my_page.h +++ b/src/my_page.h @@ -29,8 +29,8 @@ struct HyperOneCoeff { template class MyPage { public: - int ndatum; // total # of stored datums - int nchunk; // total # of stored chunks + bigint ndatum; // total # of stored datums + int nchunk; // total # of stored chunks MyPage(); virtual ~MyPage(); @@ -105,7 +105,7 @@ template class MyPage { // 1 = chunk size exceeded maxchunk // 2 = memory allocation error #if defined(_OPENMP) - char pad[64]; // to avoid false sharing with multi-threading + char pad[64]; // to avoid false sharing with multi-threading #endif void allocate(); void deallocate(); diff --git a/src/my_pool_chunk.h b/src/my_pool_chunk.h index fa0a4e2506..06264884d1 100644 --- a/src/my_pool_chunk.h +++ b/src/my_pool_chunk.h @@ -14,12 +14,14 @@ #ifndef LAMMPS_MY_POOL_CHUNK_H #define LAMMPS_MY_POOL_CHUNK_H +#include "lmptype.h" + namespace LAMMPS_NS { template class MyPoolChunk { public: - int ndatum; // total # of stored datums - int nchunk; // total # of stored chunks + bigint ndatum; // total # of stored datums + int nchunk; // total # of stored chunks MyPoolChunk(int user_minchunk = 1, int user_maxchunk = 1, int user_nbin = 1, int user_chunkperpage = 1024, int user_pagedelta = 1); diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index 4bdd58eead..878ee98917 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -148,6 +148,7 @@ void NeighList::post_constructor(NeighRequest *nq) copy = nq->copy; trim = nq->trim; id = nq->id; + molskip = nq->molskip; if (nq->copy) { listcopy = neighbor->lists[nq->copylist]; @@ -157,14 +158,16 @@ void NeighList::post_constructor(NeighRequest *nq) if (nq->skip) { listskip = neighbor->lists[nq->skiplist]; - int ntypes = atom->ntypes; - iskip = new int[ntypes+1]; - memory->create(ijskip,ntypes+1,ntypes+1,"neigh_list:ijskip"); - int i,j; - for (i = 1; i <= ntypes; i++) iskip[i] = nq->iskip[i]; - for (i = 1; i <= ntypes; i++) - for (j = 1; j <= ntypes; j++) - ijskip[i][j] = nq->ijskip[i][j]; + if (!molskip) { + int ntypes = atom->ntypes; + iskip = new int[ntypes+1]; + memory->create(ijskip,ntypes+1,ntypes+1,"neigh_list:ijskip"); + int i,j; + for (i = 1; i <= ntypes; i++) iskip[i] = nq->iskip[i]; + for (i = 1; i <= ntypes; i++) + for (j = 1; j <= ntypes; j++) + ijskip[i][j] = nq->ijskip[i][j]; + } } if (nq->halffull) diff --git a/src/neigh_list.h b/src/neigh_list.h index 01e9a1c6a7..4c592772ad 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -46,6 +46,7 @@ class NeighList : protected Pointers { int kk2cpu; // 1 if this list is copied from Kokkos to CPU int copymode; // 1 if this is a Kokkos on-device copy int id; // copied from neighbor list request + int molskip; // 1/2 if this is an intra-/inter-molecular skip list // data structs to store neighbor pairs I,J and associated values diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index 280b5c54ae..77e71c6860 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -76,6 +76,7 @@ NeighRequest::NeighRequest(LAMMPS *_lmp) : Pointers(_lmp) skip = 0; iskip = nullptr; ijskip = nullptr; + molskip = REGULAR; // only set when command = 1; @@ -183,6 +184,8 @@ int NeighRequest::identical(NeighRequest *other) int NeighRequest::same_skip(NeighRequest *other) { + if (molskip != other->molskip) return 0; + const int ntypes = atom->ntypes; int same = 1; @@ -307,6 +310,12 @@ void NeighRequest::set_skip(int *_iskip, int **_ijskip) ijskip = _ijskip; } +void NeighRequest::set_molskip(int _molskip) +{ + skip = 1; + molskip = _molskip; +} + void NeighRequest::enable_full() { half = 0; diff --git a/src/neigh_request.h b/src/neigh_request.h index fa57922c93..caa9e05ad6 100644 --- a/src/neigh_request.h +++ b/src/neigh_request.h @@ -29,6 +29,9 @@ class NeighRequest : protected Pointers { friend class NPairSkipTrimIntel; friend class FixIntel; + public: + enum { REGULAR, INTRA, INTER }; + protected: void *requestor; // class that made request int requestor_instance; // instance of that class (only Fix, Compute, Pair) @@ -88,6 +91,7 @@ class NeighRequest : protected Pointers { int skip; // 1 if this list skips atom types from another list int *iskip; // iskip[i] if atoms of type I are not in list int **ijskip; // ijskip[i][j] if pairs of type I,J are not in list + int molskip; // 0 reqular list, 1 keep only intra-molecular entries, 2 keep inter-molecular // command_style only set if command = 1 // allows print_pair_info() to access command name @@ -137,6 +141,7 @@ class NeighRequest : protected Pointers { void set_kokkos_device(int); void set_kokkos_host(int); void set_skip(int *, int **); + void set_molskip(int); void enable_full(); void enable_ghost(); void enable_intel(); diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 63d14acb9a..59ddf87698 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -1800,10 +1800,17 @@ void Neighbor::print_pairwise_info() else out += fmt::format(", half/full from ({})",rq->halffulllist+1); } else if (rq->skip) { - if (rq->trim) - out += fmt::format(", skip trim from ({})",rq->skiplist+1); - else - out += fmt::format(", skip from ({})",rq->skiplist+1); + if (rq->molskip) { + if (rq->trim) + out += fmt::format(", molskip trim from ({})",rq->skiplist+1); + else + out += fmt::format(", molskip from ({})",rq->skiplist+1); + } else { + if (rq->trim) + out += fmt::format(", skip trim from ({})",rq->skiplist+1); + else + out += fmt::format(", skip from ({})",rq->skiplist+1); + } } out += "\n"; diff --git a/src/npair_skip.cpp b/src/npair_skip.cpp index 6afb43bc16..75802567b7 100644 --- a/src/npair_skip.cpp +++ b/src/npair_skip.cpp @@ -17,6 +17,7 @@ #include "error.h" #include "my_page.h" #include "neigh_list.h" +#include "neigh_request.h" using namespace LAMMPS_NS; @@ -41,11 +42,13 @@ void NPairSkipTemp::build(NeighList *list) int *type = atom->type; int nlocal = atom->nlocal; + tagint *molecule = atom->molecule; int *ilist = list->ilist; int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; MyPage *ipage = list->ipage; + int molskip = list->molskip; int *ilist_skip = list->listskip->ilist; int *numneigh_skip = list->listskip->numneigh; @@ -71,7 +74,8 @@ void NPairSkipTemp::build(NeighList *list) for (ii = 0; ii < num_skip; ii++) { i = ilist_skip[ii]; itype = type[i]; - if (iskip[itype]) continue; + + if (!molskip && iskip[itype]) continue; if (TRIM) { xtmp = x[i][0]; @@ -90,7 +94,9 @@ void NPairSkipTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (ijskip[itype][type[j]]) continue; + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; if (TRIM) { delx = xtmp - x[j][0]; diff --git a/src/npair_skip.h b/src/npair_skip.h index cb0d201555..72e86d3a3e 100644 --- a/src/npair_skip.h +++ b/src/npair_skip.h @@ -30,7 +30,8 @@ NPairStyle(skip/ghost, typedef NPairSkipTemp<0> NPairSkipSize; NPairStyle(skip/half/size, NPairSkipSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | + NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairSkipTemp<1> NPairSkipTrim; @@ -50,7 +51,8 @@ NPairStyle(skip/ghost/trim, typedef NPairSkipTemp<1> NPairSkipTrimSize; NPairStyle(skip/trim/half/size, NPairSkipTrimSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | + NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM); // clang-format on diff --git a/src/npair_skip_respa.cpp b/src/npair_skip_respa.cpp index 4c3dda91eb..211aa6142a 100644 --- a/src/npair_skip_respa.cpp +++ b/src/npair_skip_respa.cpp @@ -18,6 +18,7 @@ #include "error.h" #include "my_page.h" #include "neigh_list.h" +#include "neigh_request.h" using namespace LAMMPS_NS; @@ -39,11 +40,13 @@ void NPairSkipRespaTemp::build(NeighList *list) int *neighptr, *jlist, *neighptr_inner, *neighptr_middle; int *type = atom->type; + tagint *molecule = atom->molecule; int *ilist = list->ilist; int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; MyPage *ipage = list->ipage; + int molskip = list->molskip; int *ilist_skip = list->listskip->ilist; int *numneigh_skip = list->listskip->numneigh; @@ -90,7 +93,7 @@ void NPairSkipRespaTemp::build(NeighList *list) for (ii = 0; ii < inum_skip; ii++) { i = ilist_skip[ii]; itype = type[i]; - if (iskip[itype]) continue; + if (!molskip && iskip[itype]) continue; if (TRIM) { xtmp = x[i][0]; @@ -114,7 +117,9 @@ void NPairSkipRespaTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (ijskip[itype][type[j]]) continue; + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; if (TRIM) { delx = xtmp - x[j][0]; @@ -135,7 +140,9 @@ void NPairSkipRespaTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (ijskip[itype][type[j]]) continue; + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; if (TRIM) { delx = xtmp - x[j][0]; @@ -157,7 +164,9 @@ void NPairSkipRespaTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (ijskip[itype][type[j]]) continue; + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; if (TRIM) { delx = xtmp - x[j][0]; diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index d257973617..09f233a4f6 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -321,11 +321,12 @@ void PairHybrid::settings(int narg, char **arg) iarg = 0; nstyles = 0; + const std::string mystyle = force->pair_style; while (iarg < narg) { if (utils::strmatch(arg[iarg],"^hybrid")) - error->all(FLERR,"Pair style hybrid cannot have hybrid as a sub-style"); + error->all(FLERR,"Pair style {} cannot have hybrid as a sub-style", mystyle); if (strcmp(arg[iarg],"none") == 0) - error->all(FLERR,"Pair style hybrid cannot have none as a sub-style"); + error->all(FLERR,"Pair style {} cannot have none as a sub-style", mystyle); styles[nstyles] = force->new_pair(arg[iarg],1,dummy); keywords[nstyles] = force->store_style(arg[iarg],0); @@ -345,6 +346,9 @@ void PairHybrid::settings(int narg, char **arg) nstyles++; } + if (utils::strmatch(mystyle,"^hybrid/molecular") && (nstyles != 2)) + error->all(FLERR, "Pair style {} must have exactly two sub-styles", mystyle); + delete[] cutmax_style; cutmax_style = new double[nstyles]; memset(cutmax_style, 0, nstyles*sizeof(double)); @@ -394,8 +398,7 @@ void PairHybrid::flags() for (m = 0; m < nstyles; m++) { if (styles[m]) comm_forward = MAX(comm_forward,styles[m]->comm_forward); if (styles[m]) comm_reverse = MAX(comm_reverse,styles[m]->comm_reverse); - if (styles[m]) comm_reverse_off = MAX(comm_reverse_off, - styles[m]->comm_reverse_off); + if (styles[m]) comm_reverse_off = MAX(comm_reverse_off,styles[m]->comm_reverse_off); } // single_enable = 1 if all sub-styles are set diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index d3a7693f9b..b59cc82cb4 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS // clang-format off PairStyle(hybrid,PairHybrid); +PairStyle(hybrid/omp,PairHybrid); // clang-format on #else diff --git a/src/pair_hybrid_molecular.cpp b/src/pair_hybrid_molecular.cpp new file mode 100644 index 0000000000..67b654da61 --- /dev/null +++ b/src/pair_hybrid_molecular.cpp @@ -0,0 +1,162 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "pair_hybrid_molecular.h" + +#include "atom.h" +#include "error.h" +#include "neigh_request.h" +#include "neighbor.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairHybridMolecular::PairHybridMolecular(LAMMPS *lmp) : PairHybridOverlay(lmp) {} + +/* ---------------------------------------------------------------------- + modify neighbor list requests +------------------------------------------------------------------------- */ + +void PairHybridMolecular::init_style() +{ + if (!atom->molecule_flag) + error->all(FLERR, "Pair style hybrid/molecular requires atom attribute molecule"); + if (manybody_flag) + error->all(FLERR, "Pair style hybrid/molecular is not compatible with manybody potentials"); + + PairHybridOverlay::init_style(); + + // modify neighbor list requests + + bool first = true; + for (auto &request : neighbor->get_pair_requests()) { + if (first) { + request->set_molskip(NeighRequest::INTRA); + first = false; + } else { + request->set_molskip(NeighRequest::INTER); + } + } + born_matrix_enable = 0; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairHybridMolecular::init_one(int i, int j) +{ + // if I,J is not set explicitly: + // perform mixing only if I,I sub-style = J,J sub-style + // plus I,I and J,J need the same number of substyles + + if (setflag[i][j] == 0) { + if (nmap[i][i] != nmap[j][j]) + error->one(FLERR,"All pair coeffs are not set"); + int num = 0; + for (int k = 0; k < nmap[i][i]; ++k) { + for (int l = 0; l < nmap[j][j]; ++l) { + if (map[i][i][k] == map[j][j][l]) { + map[i][j][num] = map[i][i][k]; + ++num; + nmap[i][j] = num; + } + } + } + if (nmap[i][i] != nmap[i][j]) + error->one(FLERR,"All pair coeffs are not set"); + } + nmap[j][i] = nmap[i][j]; + + // call init/mixing for all sub-styles of I,J + // set cutsq in sub-style just as Pair::init() does via call to init_one() + // set cutghost for I,J and J,I just as sub-style does + // sum tail corrections for I,J + // return max cutoff of all sub-styles assigned to I,J + // if no sub-styles assigned to I,J (pair_coeff none), cutmax = 0.0 returned + + double cutmax = 0.0; + cutghost[i][j] = cutghost[j][i] = 0.0; + if (tail_flag) etail_ij = ptail_ij = 0.0; + + for (int k = 0; k < nmap[i][j]; k++) { + map[j][i][k] = map[i][j][k]; + double cut = styles[map[i][j][k]]->init_one(i,j); + if (styles[map[i][j][k]]->did_mix) did_mix = true; + styles[map[i][j][k]]->cutsq[i][j] = styles[map[i][j][k]]->cutsq[j][i] = cut*cut; + if (styles[map[i][j][k]]->ghostneigh) + cutghost[i][j] = cutghost[j][i] = MAX(cutghost[i][j],styles[map[i][j][k]]->cutghost[i][j]); + if (tail_flag) { + etail_ij += styles[map[i][j][k]]->etail_ij; + ptail_ij += styles[map[i][j][k]]->ptail_ij; + } + cutmax = MAX(cutmax,cut); + + int istyle; + for (istyle = 0; istyle < nstyles; istyle++) + if (styles[istyle] == styles[map[i][j][k]]) break; + + if (styles[istyle]->trim_flag) { + + if (cut > cutmax_style[istyle]) { + cutmax_style[istyle] = cut; + + for (auto &request : neighbor->get_pair_requests()) { + if (styles[istyle] == request->get_requestor()) { + request->set_cutoff(cutmax_style[istyle]); + break; + } + } + } + } + } + return cutmax; +} + +/* ---------------------------------------------------------------------- + call sub-style to compute single interaction + error if sub-style does not support single() call + since overlay could have multiple sub-styles, sum results explicitly +------------------------------------------------------------------------- */ + +double PairHybridMolecular::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, double &fforce) +{ + if (nmap[itype][jtype] == 0) + error->one(FLERR,"Invoked pair single() on sub-style none"); + + double fone; + fforce = 0.0; + double esum = 0.0; + if (nmap[itype][jtype] == 2) { + int m = 0; + if (atom->molecule[i] != atom->molecule[j]) m = 1; + const int mystyle = map[itype][jtype][m]; + if (rsq < styles[mystyle]->cutsq[itype][jtype]) { + if (styles[mystyle]->single_enable == 0) + error->one(FLERR,"Pair hybrid/molecular sub-style {} does not support single() call", + keywords[mystyle]); + + if ((special_lj[mystyle] != nullptr) || (special_coul[mystyle] != nullptr)) + error->one(FLERR,"Pair hybrid/molecular single() calls do not support per sub-style " + "special bond values"); + + esum += styles[mystyle]->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fone); + fforce += fone; + } + } + + if (single_extra) copy_svector(itype,jtype); + return esum; +} diff --git a/src/pair_hybrid_molecular.h b/src/pair_hybrid_molecular.h new file mode 100644 index 0000000000..92f8bdc198 --- /dev/null +++ b/src/pair_hybrid_molecular.h @@ -0,0 +1,41 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(hybrid/molecular,PairHybridMolecular); +PairStyle(hybrid/molecular/omp,PairHybridMolecular); +// clang-format on +#else + +#ifndef LMP_PAIR_HYBRID_MOLECULAR_H +#define LMP_PAIR_HYBRID_MOLECULAR_H + +#include "pair_hybrid_overlay.h" + +namespace LAMMPS_NS { + +class PairHybridMolecular : public PairHybridOverlay { + public: + PairHybridMolecular(class LAMMPS *); + + void init_style() override; + double init_one(int, int) override; + + double single(int, int, int, int, double, double, double, double &) override; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h index ea0babbde5..f0e85b859f 100644 --- a/src/pair_hybrid_overlay.h +++ b/src/pair_hybrid_overlay.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS // clang-format off PairStyle(hybrid/overlay,PairHybridOverlay); +PairStyle(hybrid/overlay/omp,PairHybridOverlay); // clang-format on #else diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h index 64fd938822..2af5b61f8d 100644 --- a/src/pair_hybrid_scaled.h +++ b/src/pair_hybrid_scaled.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS // clang-format off PairStyle(hybrid/scaled,PairHybridScaled); +PairStyle(hybrid/scaled/omp,PairHybridScaled); // clang-format on #else diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp index 66c4c1f9cd..cba6c742ab 100644 --- a/src/pair_soft.cpp +++ b/src/pair_soft.cpp @@ -39,6 +39,8 @@ PairSoft::PairSoft(LAMMPS *lmp) : Pair(lmp) PairSoft::~PairSoft() { + if (copymode) return; + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); diff --git a/src/pair_soft.h b/src/pair_soft.h index 8fd1654609..d011b16322 100644 --- a/src/pair_soft.h +++ b/src/pair_soft.h @@ -49,7 +49,7 @@ class PairSoft : public Pair { double **prefactor; double **cut; - void allocate(); + virtual void allocate(); }; } // namespace LAMMPS_NS diff --git a/src/platform.cpp b/src/platform.cpp index 7e9fa820fa..7cc4815f51 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -248,6 +248,8 @@ std::string platform::os_info() buf = "Windows 11 22H2"; } else if (build == "22631") { buf = "Windows 11 23H2"; + } else if (build == "26100") { + buf = "Windows 11 24H2"; } else { buf = "Windows Build " + build; } diff --git a/src/set.cpp b/src/set.cpp index cee769a573..93d5068ef3 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -49,7 +49,7 @@ enum{TYPE,TYPE_FRACTION,TYPE_RATIO,TYPE_SUBSET, DIPOLE,DIPOLE_RANDOM,SPIN_ATOM,SPIN_RANDOM,SPIN_ELECTRON,RADIUS_ELECTRON, QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA,TEMPERATURE, DIAMETER,RADIUS_ATOM,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER, - SPH_E,SPH_CV,SPH_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY, + RHEO_STATUS,SPH_E,SPH_CV,SPH_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY, SMD_CONTACT_RADIUS,DPDTHETA,EPSILON,IVEC,DVEC,IARRAY,DARRAY}; /* ---------------------------------------------------------------------- */ @@ -90,22 +90,16 @@ void Set::command(int narg, char **arg) if (strcmp(arg[iarg],"type") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set type", error); - if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); - else { - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; - } + if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1], 1); + else ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); set(TYPE); iarg += 2; } else if (strcmp(arg[iarg],"type/fraction") == 0) { if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/fraction", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); - newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; - fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp); - ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); + newtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); + fraction = utils::numeric(FLERR, arg[iarg+2], false, lmp); + ivalue = utils::inumeric(FLERR, arg[iarg+3], false, lmp); if (newtype <= 0 || newtype > atom->ntypes) error->all(FLERR,"Invalid type value {} in set type/fraction command", newtype); if (fraction < 0.0 || fraction > 1.0) @@ -117,11 +111,9 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"type/ratio") == 0) { if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/ratio", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); - newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; - fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp); - ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); + newtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); + fraction = utils::numeric(FLERR, arg[iarg+2], false, lmp); + ivalue = utils::inumeric(FLERR, arg[iarg+3], false, lmp); if (newtype <= 0 || newtype > atom->ntypes) error->all(FLERR,"Invalid type value {} in set type/ratio command", newtype); if (fraction < 0.0 || fraction > 1.0) @@ -133,11 +125,9 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"type/subset") == 0) { if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/subset", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); - newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; - nsubset = utils::bnumeric(FLERR,arg[iarg+2],false,lmp); - ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); + newtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); + nsubset = utils::bnumeric(FLERR, arg[iarg+2], false, lmp); + ivalue = utils::inumeric(FLERR, arg[iarg+3], false, lmp); if (newtype <= 0 || newtype > atom->ntypes) error->all(FLERR,"Invalid type value {} in set type/subset command", newtype); if (nsubset < 0) @@ -485,9 +475,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"bond") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set bond", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::BOND,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; + ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::BOND, lmp); if (atom->avec->bonds_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nbondtypes) @@ -497,9 +485,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"angle") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set angle", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ANGLE,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; + ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ANGLE, lmp); if (atom->avec->angles_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nangletypes) @@ -509,9 +495,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"dihedral") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set dihedral", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::DIHEDRAL,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; + ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::DIHEDRAL, lmp); if (atom->avec->dihedrals_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->ndihedraltypes) @@ -521,9 +505,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"improper") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set improper", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::IMPROPER,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; + ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::IMPROPER, lmp); if (atom->avec->impropers_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nimpropertypes) @@ -531,6 +513,24 @@ void Set::command(int narg, char **arg) topology(IMPROPER); iarg += 2; + } else if (strcmp(arg[iarg],"rheo/rho") == 0) { + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set rheo/rho", error); + if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); + else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); + if (!atom->rho_flag) + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); + set(SPH_RHO); + iarg += 2; + + } else if (strcmp(arg[iarg],"rheo/status") == 0) { + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set rheo/status", error); + if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); + else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + if (!atom->rheo_status_flag) + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); + set(RHEO_STATUS); + iarg += 2; + } else if (strcmp(arg[iarg],"sph/e") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set sph/e", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); @@ -758,11 +758,7 @@ void Set::selection(int n) else select[i] = 0; } else if (style == TYPE_SELECT) { - if (char *typestr = utils::expand_type(FLERR,id,Atom::ATOM,lmp)) { - delete[] id; - id = typestr; - } - utils::bounds(FLERR,id,1,atom->ntypes,nlo,nhi,error); + utils::bounds_typelabel(FLERR,id,1,atom->ntypes,nlo,nhi,lmp,Atom::ATOM); int *type = atom->type; for (int i = 0; i < n; i++) @@ -901,6 +897,13 @@ void Set::set(int keyword) if (dvalue <= 0.0) error->one(FLERR,"Invalid volume in set command"); atom->vfrac[i] = dvalue; } + + else if (keyword == RHEO_STATUS) { + if (ivalue != 0 && ivalue != 1) + error->one(FLERR,"Invalid value {} in set command for rheo/status", ivalue); + atom->rheo_status[i] = ivalue; + } + else if (keyword == SPH_E) atom->esph[i] = dvalue; else if (keyword == SPH_CV) atom->cv[i] = dvalue; else if (keyword == SPH_RHO) atom->rho[i] = dvalue; diff --git a/src/timer.cpp b/src/timer.cpp index 288ac28f43..c6f6401799 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -28,8 +28,8 @@ Timer::Timer(LAMMPS *_lmp) : Pointers(_lmp) { _level = NORMAL; _sync = OFF; - _timeout = -1; - _s_timeout = -1; + _timeout = -1.0; + _s_timeout = -1.0; _checkfreq = 10; _nextcheck = -1; this->_stamp(RESET); @@ -251,7 +251,7 @@ void Timer::modify_params(int narg, char **arg) // format timeout setting std::string timeout = "off"; - if (_timeout >= 0) { + if (_timeout >= 0.0) { std::tm tv = fmt::gmtime((std::time_t) _timeout); timeout = fmt::format("{:02d}:{:%M:%S}", tv.tm_yday * 24 + tv.tm_hour, tv); } diff --git a/src/timer.h b/src/timer.h index f7efa5ac64..371a895d1f 100644 --- a/src/timer.h +++ b/src/timer.h @@ -110,12 +110,12 @@ class Timer : protected Pointers { double previous_cpu; double previous_wall; double timeout_start; - int _level; // level of detail: off=0,loop=1,normal=2,full=3 - int _sync; // if nonzero, synchronize tasks before setting the timer - int _timeout; // max allowed wall time in seconds. infinity if negative - int _s_timeout; // copy of timeout for restoring after a forced timeout - int _checkfreq; // frequency of timeout checking - int _nextcheck; // loop number of next timeout check + double _timeout; // max allowed wall time in seconds. infinity if negative + double _s_timeout; // copy of timeout for restoring after a forced timeout + int _level; // level of detail: off=0,loop=1,normal=2,full=3 + int _sync; // if nonzero, synchronize tasks before setting the timer + int _checkfreq; // frequency of timeout checking + int _nextcheck; // loop number of next timeout check // update one specific timer array void _stamp(enum ttype); diff --git a/src/tokenizer.cpp b/src/tokenizer.cpp index 00f0b0b761..6b87f0c421 100644 --- a/src/tokenizer.cpp +++ b/src/tokenizer.cpp @@ -99,6 +99,8 @@ void Tokenizer::reset() } /*! Search the text to be processed for a sub-string. + * + * This method does a generic sub-string match. * * \param str string to be searched for * \return true if string was found, false if not */ @@ -107,6 +109,20 @@ bool Tokenizer::contains(const std::string &str) const return text.find(str) != std::string::npos; } +/*! Search the text to be processed for regular expression match. + * +\verbatim embed:rst +This method matches the current string against a regular expression using +the :cpp:func:`utils::strmatch() ` function. +\endverbatim + * + * \param str regular expression to be matched against + * \return true if string was found, false if not */ +bool Tokenizer::matches(const std::string &str) const +{ + return utils::strmatch(text, str); +} + /*! Skip over a given number of tokens * * \param n number of tokens to skip over */ @@ -233,6 +249,8 @@ bool ValueTokenizer::has_next() const } /*! Search the text to be processed for a sub-string. + * + * This method does a generic sub-string match. * * \param value string with value to be searched for * \return true if string was found, false if not */ @@ -241,6 +259,20 @@ bool ValueTokenizer::contains(const std::string &value) const return tokens.contains(value); } +/*! Search the text to be processed for regular expression match. + * +\verbatim embed:rst +This method matches the current string against a regular expression using +the :cpp:func:`utils::strmatch() ` function. +\endverbatim + * + * \param str regular expression to be matched against + * \return true if string was found, false if not */ +bool ValueTokenizer::matches(const std::string &str) const +{ + return tokens.matches(str); +} + /*! Retrieve next token * * \return string with next token */ diff --git a/src/tokenizer.h b/src/tokenizer.h index b5d9abf1f7..42a62fefa0 100644 --- a/src/tokenizer.h +++ b/src/tokenizer.h @@ -46,6 +46,7 @@ class Tokenizer { void skip(int n = 1); bool has_next() const; bool contains(const std::string &str) const; + bool matches(const std::string &str) const; std::string next(); size_t count(); @@ -119,6 +120,7 @@ class ValueTokenizer { bool has_next() const; bool contains(const std::string &value) const; + bool matches(const std::string &str) const; void skip(int ntokens = 1); size_t count(); diff --git a/src/update.cpp b/src/update.cpp index 13ff7c872a..c9e57f9621 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -328,7 +328,8 @@ void Update::create_integrate(int narg, char **arg, int trysuffix) delete[] integrate_style; delete integrate; - integrate_style = nullptr; + // temporarily assign the style name without suffix (for error messages during creation) + integrate_style = utils::strdup(arg[0]); integrate = nullptr; int sflag; @@ -349,6 +350,7 @@ void Update::create_integrate(int narg, char **arg, int trysuffix) else if ((sflag == 3) && lmp->non_pair_suffix()) estyle += lmp->non_pair_suffix(); } + delete[] integrate_style; integrate_style = utils::strdup(estyle); } @@ -398,11 +400,10 @@ void Update::create_minimize(int narg, char **arg, int trysuffix) delete[] minimize_style; delete minimize; - minimize_style = nullptr; + // temporarily assign the style name without suffix (for error messages during creation) + minimize_style = utils::strdup(arg[0]); minimize = nullptr; - // temporarily assign the style name without suffix (for error messages during creation) - minimize_style = arg[0]; int sflag; new_minimize(arg[0], narg - 1, &arg[1], trysuffix, sflag); @@ -417,6 +418,7 @@ void Update::create_minimize(int narg, char **arg, int trysuffix) else if ((sflag == 3) && lmp->non_pair_suffix()) estyle += lmp->non_pair_suffix(); } + delete[] minimize_style; minimize_style = utils::strdup(estyle); } diff --git a/src/utils.cpp b/src/utils.cpp index 8aa33e14e6..87c46c47ab 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -17,6 +17,7 @@ #include "atom.h" #include "comm.h" #include "compute.h" +#include "domain.h" #include "error.h" #include "fix.h" #include "fmt/chrono.h" @@ -604,7 +605,7 @@ void utils::bounds(const char *file, int line, const std::string &str, { nlo = nhi = -1; - // check for illegal charcters + // check for illegal characters size_t found = str.find_first_not_of("*-0123456789"); if (found != std::string::npos) { if (error) error->all(file, line, "Invalid range string: {}", str); @@ -647,7 +648,39 @@ template void utils::bounds<>(const char *, int, const std::string &, bigint, bigint, long &, long &, Error *); template void utils::bounds<>(const char *, int, const std::string &, bigint, bigint, long long &, long long &, Error *); + // clang-format on +/* ---------------------------------------------------------------------- + wrapper for utils::bounds() that accepts type label input +------------------------------------------------------------------------- */ + +template +void utils::bounds_typelabel(const char *file, int line, const std::string &str, bigint nmin, + bigint nmax, TYPE &nlo, TYPE &nhi, LAMMPS *lmp, int mode) +{ + nlo = nhi = -1; + + // cannot check for typelabels without a LAMMPS instance or a box + if (!lmp || !lmp->domain->box_exist) + utils::bounds(file, line, str, nmin, nmax, nlo, nhi, nullptr); + + char *typestr = nullptr; + if ((typestr = utils::expand_type(FLERR, str, mode, lmp))) + nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp); + + delete[] typestr; + if (nlo > -1) + return; + else + utils::bounds(file, line, str, nmin, nmax, nlo, nhi, lmp->error); +} + +template void utils::bounds_typelabel<>(const char *, int, const std::string &, bigint, bigint, + int &, int &, LAMMPS *, int); +template void utils::bounds_typelabel<>(const char *, int, const std::string &, bigint, bigint, + long &, long &, LAMMPS *, int); +template void utils::bounds_typelabel<>(const char *, int, const std::string &, bigint, bigint, + long long &, long long &, LAMMPS *, int); /* ------------------------------------------------------------------------- Expand list of arguments in arg to earg if arg contains wildcards @@ -915,6 +948,21 @@ char *utils::expand_type(const char *file, int line, const std::string &str, int return nullptr; } +/* ------------------------------------------------------------------------- + Expand type string to integer-valued numeric type from labelmap. + Not guaranteed to return a valid type. + For example, type <= 0 or type > Ntypes is checked in calling routine. +------------------------------------------------------------------------- */ + +int utils::expand_type_int(const char *file, int line, const std::string &str, int mode, + LAMMPS *lmp) +{ + char *typestr = expand_type(file, line, str, mode, lmp); + int out = inumeric(file, line, typestr ? typestr : str, false, lmp); + delete[] typestr; + return out; +} + /* ---------------------------------------------------------------------- Check grid reference for valid Compute or Fix which produces per-grid data errstr = name of calling command used if error is generated @@ -1629,7 +1677,7 @@ double utils::timespec2seconds(const std::string ×pec) try { for (i = 0; i < 3; i++) { if (!values.has_next()) break; - vals[i] = values.next_int(); + vals[i] = values.next_double(); } } catch (TokenizerException &) { return -1.0; diff --git a/src/utils.h b/src/utils.h index 335016831d..3b85824a68 100644 --- a/src/utils.h +++ b/src/utils.h @@ -331,6 +331,32 @@ namespace utils { void bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error); + /*! Same as utils::bounds(), but string may be a typelabel + * +\verbatim embed:rst + +.. versionadded:: 27June2024 + +This functions adds the following case to :cpp:func:`utils::bounds() `: + + - a single type label, typestr: nlo = nhi = label2type(typestr) + +\endverbatim + + * \param file name of source file for error message + * \param line line number in source file for error message + * \param str string to be processed + * \param nmin smallest possible lower bound + * \param nmax largest allowed upper bound + * \param nlo lower bound + * \param nhi upper bound + * \param lmp pointer to top-level LAMMPS class instance + * \param mode select labelmap using constants from Atom class */ + + template + void bounds_typelabel(const char *file, int line, const std::string &str, bigint nmin, + bigint nmax, TYPE &nlo, TYPE &nhi, LAMMPS *lmp, int mode); + /*! Expand list of arguments when containing fix/compute wildcards * * This function searches the list of arguments in *arg* for strings @@ -379,6 +405,12 @@ namespace utils { char *expand_type(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp); + /*! Expand type label string into its equivalent integer-valued numeric type + * + * This function has the same arguments as expand_type() but returns an integer value */ + + int expand_type_int(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp); + /*! Check grid reference for valid Compute or Fix which produces per-grid data * * This function checks if a command argument in the input script @@ -399,8 +431,8 @@ namespace utils { * \return index which column of data is referenced (0 for vec, 1-N for array) * \return ArgINFO::COMPUTE or FIX or UNKNOWN or NONE */ - int check_grid_reference(char *errstr, char *ref, int nevery, - char *&id, int &igrid, int &idata, int &index, LAMMPS *lmp); + int check_grid_reference(char *errstr, char *ref, int nevery, char *&id, int &igrid, int &idata, + int &index, LAMMPS *lmp); /*! Parse grid reference into 3 sub-strings * @@ -482,7 +514,7 @@ or the *-suffix/-sf* command line flag and return correspondingly modified strin std::string strip_style_suffix(const std::string &style, LAMMPS *lmp); -/*! Check if a string will likely have UTF-8 encoded characters + /*! Check if a string will likely have UTF-8 encoded characters * * UTF-8 uses the 7-bit standard ASCII table for the first 127 characters and * all other characters are encoded as multiple bytes. For the multi-byte diff --git a/src/variable.cpp b/src/variable.cpp index 1de4533267..f308ed6efc 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -34,6 +34,7 @@ #include "random_mars.h" #include "region.h" #include "thermo.h" +#include "timer.h" #include "tokenizer.h" #include "universe.h" #include "update.h" @@ -879,6 +880,17 @@ void Variable::purge_atomfile() if (style[i] == ATOMFILE) remove(i); } +/* ---------------------------------------------------------------------- + called by "clear" command to reset all "in_progress" state variables + to avoid spurious "variable has circular dependency" issues +------------------------------------------------------------------------- */ + +void Variable::clear_in_progress() +{ + for (int i = 0; i < nvar; ++i) + eval_in_progress[i] = 0; +} + /* ---------------------------------------------------------------------- called by python command in input script simply pass input script line args to Python class @@ -1013,7 +1025,7 @@ char *Variable::retrieve(const char *name) error->all(FLERR, "Variable {}: format variable {} has incompatible style", names[ivar],data[ivar][0]); double answer = compute_equal(jvar); - sprintf(data[ivar][2],data[ivar][1],answer); + snprintf(data[ivar][2],VALUELENGTH,data[ivar][1],answer); str = data[ivar][2]; } else if (style[ivar] == GETENV) { @@ -4265,8 +4277,9 @@ Region *Variable::region_function(char *id, int ivar) return 0 if not a match, 1 if successfully processed customize by adding a special function: sum(x),min(x),max(x),ave(x),trap(x),slope(x), - gmask(x),rmask(x),grmask(x,y),next(x),is_file(x),is_ox(x), - extract_setting(x),label2type(x,y),is_typelabel(x,y) + gmask(x),rmask(x),grmask(x,y),next(x),is_file(x),is_os(x), + extract_setting(x),label2type(x,y),is_tpelabel(x,y) + is_timeout() ------------------------------------------------------------------------- */ // to simplify finding matches and assigning constants for functions operating on vectors @@ -4275,7 +4288,7 @@ static const std::unordered_map special_function_map = { {"sum", SUM}, {"min", XMIN}, {"max", XMAX}, {"ave", AVE}, {"trap", TRAP}, {"slope", SLOPE}, {"sort", SORT}, {"rsort", RSORT}, {"gmask", NOVECTOR}, {"rmask", NOVECTOR}, {"grmask", NOVECTOR}, {"next", NOVECTOR}, {"is_file", NOVECTOR}, {"is_os", NOVECTOR}, {"extract_setting", NOVECTOR}, - {"label2type", NOVECTOR}, {"is_typelabel", NOVECTOR} }; + {"label2type", NOVECTOR}, {"is_typelabel", NOVECTOR}, {"is_timeout", NOVECTOR} }; int Variable::special_function(const std::string &word, char *contents, Tree **tree, Tree **treestack, int &ntreestack, double *argstack, @@ -4754,6 +4767,21 @@ int Variable::special_function(const std::string &word, char *contents, Tree **t newtree->value = value; treestack[ntreestack++] = newtree; } else argstack[nargstack++] = value; + + } else if (word == "is_timeout") { + if ((narg != 1) || (std::string(args[0]).size() != 0)) + print_var_error(FLERR,"Invalid is_timeout() function in variable formula",ivar); + value = timer->is_timeout() ? 1.0 : 0.0; + + // save value in tree or on argstack + + if (tree) { + auto newtree = new Tree(); + newtree->type = VALUE; + newtree->value = value; + treestack[ntreestack++] = newtree; + } else argstack[nargstack++] = value; + } // delete stored args diff --git a/src/variable.h b/src/variable.h index f4a5e511c0..6aeba848a8 100644 --- a/src/variable.h +++ b/src/variable.h @@ -35,6 +35,7 @@ class Variable : protected Pointers { void set_arrays(int); void python_command(int, char **); void purge_atomfile(); + void clear_in_progress(); int equalstyle(int); int atomstyle(int); diff --git a/src/version.h b/src/version.h index 64d5210270..eb26209afb 100644 --- a/src/version.h +++ b/src/version.h @@ -1,2 +1 @@ -#define LAMMPS_VERSION "17 Apr 2024" -#define LAMMPS_UPDATE "Development" +#define LAMMPS_VERSION "27 Jun 2024" diff --git a/tools/fep/fep.py b/tools/fep/fep.py index c7656c5ef5..cdcf3f10c6 100755 --- a/tools/fep/fep.py +++ b/tools/fep/fep.py @@ -2,23 +2,40 @@ # fep.py - calculate free energy from compute fep results import sys +from argparse import ArgumentParser import math -if len(sys.argv) < 2: - print("Free Energy Perturbation") - print("usage: fep.py temperature < out.fep") - sys.exit() +def compute_fep(): -rt = 0.008314 / 4.184 * float(sys.argv[1]) # in kcal/mol + parser = ArgumentParser(description='A python script to calculate free energy from compute fep results') -v = 1.0 -sum = 0.0 -for line in sys.stdin: - if line.startswith("#"): - continue - tok = line.split() - if len(tok) == 4: - v = float(tok[3]) - sum += math.log(float(tok[2]) / v) + parser.add_argument("units", help="unit system can be lj, real or si") + parser.add_argument("Temperature", type=float, help="The temperature of the system") + parser.add_argument("InputFile", help="The name of the file with the data from compute fep.") + + args = parser.parse_args() + + r_value = {'lj': 1.0, 'real': 0.0019872036, 'si': 8.31446} + + if args.units in r_value: + rt = r_value[args.units] * args.Temperature + else: + sys.exit("The provided units keyword is not valid") + + v = 1.0 + mysum = 0.0 + + with open(args.InputFile, "r") as input_file: + for line in input_file: + if line.startswith("#"): + continue + tok = line.split() + if len(tok) == 4: + v = float(tok[3]) + mysum += math.log(float(tok[2]) / v) + + print(-rt * mysum) + +if __name__ == "__main__": + compute_fep() -print(-rt * sum) diff --git a/tools/i-pi/README.md b/tools/i-pi/README.md index d750bb6138..2c522a08bd 100644 --- a/tools/i-pi/README.md +++ b/tools/i-pi/README.md @@ -1,7 +1,7 @@ This folder used to contain a bundled version of [i-PI](https://ipi-code.org) but the bundled version was removed in 06/2024. -i-PI is available via PyPi using the pip package manager at: +i-PI is available via PyPI using the pip package manager at: https://pypi.org/project/ipi/ Here are the commands to set up a virtual environment and diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 951b350edb..1e928232f0 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -1,6 +1,6 @@ cmake_minimum_required(VERSION 3.16) -project(lammps-gui VERSION 1.5.11 LANGUAGES CXX) +project(lammps-gui VERSION 1.5.12 LANGUAGES CXX) set(CMAKE_AUTOUIC ON) set(CMAKE_AUTOMOC ON) @@ -207,30 +207,34 @@ if(APPLE) ) # additional targets to populate the bundle tree and create the .dmg image file set(APP_CONTENTS ${CMAKE_BINARY_DIR}/lammps-gui.app/Contents) - add_custom_target(complete-bundle - ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/bin - COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/lmp ${APP_CONTENTS}/bin/ - COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/msi2lmp ${APP_CONTENTS}/bin/ - COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/binary2txt ${APP_CONTENTS}/bin/ - COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/stl_bin2txt ${APP_CONTENTS}/bin/ - COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/phana ${APP_CONTENTS}/bin/ - COMMAND ${CMAKE_COMMAND} -E create_symlink ../MacOS/lammps-gui ${APP_CONTENTS}/bin/lammps-gui - COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/Resources - COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/README.macos ${APP_CONTENTS}/Resources/README.txt - COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/lammps.icns ${APP_CONTENTS}/Resources - COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/LAMMPS_DMG_Background.png ${APP_CONTENTS}/Resources - COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps - COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps/man/man1 - COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/potentials ${APP_CONTENTS}/share/lammps/potentials - COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/bench ${APP_CONTENTS}/share/lammps/bench - COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/tools/msi2lmp/frc_files ${APP_CONTENTS}/share/lammps/frc_files - COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/doc/lammps.1 ${APP_CONTENTS}/share/lammps/man/man1/ - COMMAND ${CMAKE_COMMAND} -E create_symlink lammps.1 ${APP_CONTENTS}/share/lammps/man/man1/lmp.1 - COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/doc/msi2lmp.1 ${APP_CONTENTS}/share/lammps/man/man1 - DEPENDS lammps-gui lammps lmp binary2txt stl_bin2txt msi2lmp phana - COMMENT "Copying additional files into macOS app bundle tree" - WORKING_DIRECTORY ${CMAKE_BINARY_DIR} - ) + if(BUILD_TOOLS) + add_custom_target(complete-bundle + ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/bin + COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/lmp ${APP_CONTENTS}/bin/ + COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/msi2lmp ${APP_CONTENTS}/bin/ + COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/binary2txt ${APP_CONTENTS}/bin/ + COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/stl_bin2txt ${APP_CONTENTS}/bin/ + COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/phana ${APP_CONTENTS}/bin/ + COMMAND ${CMAKE_COMMAND} -E create_symlink ../MacOS/lammps-gui ${APP_CONTENTS}/bin/lammps-gui + COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/Resources + COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/README.macos ${APP_CONTENTS}/Resources/README.txt + COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/lammps.icns ${APP_CONTENTS}/Resources + COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/LAMMPS_DMG_Background.png ${APP_CONTENTS}/Resources + COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps + COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps/man/man1 + COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/potentials ${APP_CONTENTS}/share/lammps/potentials + COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/bench ${APP_CONTENTS}/share/lammps/bench + COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/tools/msi2lmp/frc_files ${APP_CONTENTS}/share/lammps/frc_files + COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/doc/lammps.1 ${APP_CONTENTS}/share/lammps/man/man1/ + COMMAND ${CMAKE_COMMAND} -E create_symlink lammps.1 ${APP_CONTENTS}/share/lammps/man/man1/lmp.1 + COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/doc/msi2lmp.1 ${APP_CONTENTS}/share/lammps/man/man1 + DEPENDS lammps-gui lammps lmp binary2txt stl_bin2txt msi2lmp phana + COMMENT "Copying additional files into macOS app bundle tree" + WORKING_DIRECTORY ${CMAKE_BINARY_DIR} + ) + else() + message(FATAL_ERROR "Must use -D BUILD_TOOLS=yes for building app bundle") + endif() if(FFMPEG_EXECUTABLE) add_custom_target(copy-ffmpeg COMMAND ${CMAKE_COMMAND} -E copy_if_different ${FFMPEG_EXECUTABLE} ${APP_CONTENTS}/bin/ diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index 0150133954..22f8e2f32b 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -138,7 +138,8 @@ void ChartWindow::quit() void ChartWindow::reset_zoom() { int choice = columns->currentData().toInt(); - charts[choice]->reset_zoom(); + if ((choice >= 0) && (choice < charts.size())) + charts[choice]->reset_zoom(); } void ChartWindow::stop_run() @@ -253,7 +254,7 @@ void ChartWindow::closeEvent(QCloseEvent *event) bool ChartWindow::eventFilter(QObject *watched, QEvent *event) { if (event->type() == QEvent::ShortcutOverride) { - QKeyEvent *keyEvent = dynamic_cast(event); + auto *keyEvent = dynamic_cast(event); if (!keyEvent) return QWidget::eventFilter(watched, event); if (keyEvent->modifiers().testFlag(Qt::ControlModifier) && keyEvent->key() == '/') { stop_run(); diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp index ab8007805a..9df2fc0124 100644 --- a/tools/lammps-gui/codeeditor.cpp +++ b/tools/lammps-gui/codeeditor.cpp @@ -582,7 +582,9 @@ void CodeEditor::keyPressEvent(QKeyEvent *event) if (line[begin].isSpace()) break; --begin; } - if (((cursor.positionInBlock() - begin) > 2) || (line[begin + 1] == '$')) runCompletion(); + if (((cursor.positionInBlock() - begin) > 2) || + ((line.length() > begin + 1) && (line[begin + 1] == '$'))) + runCompletion(); if (current_comp && current_comp->popup()->isVisible() && ((cursor.positionInBlock() - begin) < 2)) { current_comp->popup()->hide(); @@ -620,7 +622,7 @@ void CodeEditor::dropEvent(QDropEvent *event) if (event->mimeData()->hasUrls()) { event->accept(); auto file = event->mimeData()->urls()[0].toLocalFile(); - auto gui = dynamic_cast(parent()); + auto *gui = dynamic_cast(parent()); if (gui) { moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor); gui->open_file(file); @@ -687,17 +689,17 @@ void CodeEditor::contextMenuEvent(QContextMenuEvent *event) auto *menu = createStandardContextMenu(); menu->addSeparator(); if (textCursor().hasSelection()) { - auto action1 = menu->addAction("Comment out selection"); + auto *action1 = menu->addAction("Comment out selection"); action1->setIcon(QIcon(":/icons/expand-text.png")); connect(action1, &QAction::triggered, this, &CodeEditor::comment_selection); - auto action2 = menu->addAction("Uncomment selection"); + auto *action2 = menu->addAction("Uncomment selection"); action2->setIcon(QIcon(":/icons/expand-text.png")); connect(action2, &QAction::triggered, this, &CodeEditor::uncomment_selection); } else { - auto action1 = menu->addAction("Comment out line"); + auto *action1 = menu->addAction("Comment out line"); action1->setIcon(QIcon(":/icons/expand-text.png")); connect(action1, &QAction::triggered, this, &CodeEditor::comment_line); - auto action2 = menu->addAction("Uncomment line"); + auto *action2 = menu->addAction("Uncomment line"); action2->setIcon(QIcon(":/icons/expand-text.png")); connect(action2, &QAction::triggered, this, &CodeEditor::uncomment_line); } @@ -705,14 +707,14 @@ void CodeEditor::contextMenuEvent(QContextMenuEvent *event) // print augmented context menu if an entry was found if (!help.isEmpty()) { - auto action = menu->addAction(QString("Display available completions for '%1'").arg(help)); + auto *action = menu->addAction(QString("Display available completions for '%1'").arg(help)); action->setIcon(QIcon(":/icons/expand-text.png")); connect(action, &QAction::triggered, this, &CodeEditor::runCompletion); menu->addSeparator(); } if (!page.isEmpty()) { - auto action = menu->addAction(QString("Reformat '%1' command").arg(help)); + auto *action = menu->addAction(QString("Reformat '%1' command").arg(help)); action->setIcon(QIcon(":/icons/format-indent-less-3.png")); connect(action, &QAction::triggered, this, &CodeEditor::reformatCurrentLine); @@ -728,13 +730,13 @@ void CodeEditor::contextMenuEvent(QContextMenuEvent *event) help = words.at(0); page = words.at(0); page += ".html"; - auto action2 = menu->addAction(QString("View Documentation for '%1'").arg(help)); + auto *action2 = menu->addAction(QString("View Documentation for '%1'").arg(help)); action2->setIcon(QIcon(":/icons/system-help.png")); action2->setData(page); connect(action2, &QAction::triggered, this, &CodeEditor::open_help); } } - auto action = menu->addAction(QString("LAMMPS Manual")); + auto *action = menu->addAction(QString("LAMMPS Manual")); action->setIcon(QIcon(":/icons/help-browser.png")); action->setData(QString()); connect(action, &QAction::triggered, this, &CodeEditor::open_help); @@ -1093,11 +1095,12 @@ void CodeEditor::insertCompletedCommand(const QString &completion) // special characters as part of a word. auto cursor = textCursor(); auto line = cursor.block().text(); - int begin = cursor.positionInBlock(); - do { + int begin = qMin(cursor.positionInBlock(), line.length() - 1); + + while (begin >= 0) { if (line[begin].isSpace()) break; --begin; - } while (begin >= 0); + } int end = begin + 1; while (end < line.length()) { @@ -1166,7 +1169,7 @@ void CodeEditor::find_help(QString &page, QString &help) void CodeEditor::open_help() { - QAction *act = qobject_cast(sender()); + auto *act = qobject_cast(sender()); QDesktopServices::openUrl( QUrl(QString("https://docs.lammps.org/%1").arg(act->data().toString()))); } diff --git a/tools/lammps-gui/helpers.cpp b/tools/lammps-gui/helpers.cpp index 8db7cd0d68..bc158f3bb5 100644 --- a/tools/lammps-gui/helpers.cpp +++ b/tools/lammps-gui/helpers.cpp @@ -21,7 +21,7 @@ // duplicate string, STL version char *mystrdup(const std::string &text) { - auto tmp = new char[text.size() + 1]; + auto *tmp = new char[text.size() + 1]; memcpy(tmp, text.c_str(), text.size() + 1); return tmp; } diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index 1d00dd7c1d..faa18d7faf 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -143,7 +143,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge scrollArea->setWidget(imageLabel); scrollArea->setVisible(false); - QVBoxLayout *mainLayout = new QVBoxLayout; + auto *mainLayout = new QVBoxLayout; QSettings settings; @@ -223,7 +223,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge combo->addItem(gname); } - QHBoxLayout *menuLayout = new QHBoxLayout; + auto *menuLayout = new QHBoxLayout; menuLayout->addWidget(menuBar); menuLayout->addWidget(renderstatus); menuLayout->addWidget(new QLabel(" Width: ")); @@ -324,7 +324,7 @@ void ImageViewer::reset_view() void ImageViewer::edit_size() { - QSpinBox *field = qobject_cast(sender()); + auto *field = qobject_cast(sender()); if (field->objectName() == "xsize") { xsize = field->value(); } else if (field->objectName() == "ysize") { @@ -335,7 +335,7 @@ void ImageViewer::edit_size() void ImageViewer::toggle_ssao() { - QPushButton *button = qobject_cast(sender()); + auto *button = qobject_cast(sender()); usessao = !usessao; button->setChecked(usessao); createImage(); @@ -343,7 +343,7 @@ void ImageViewer::toggle_ssao() void ImageViewer::toggle_anti() { - QPushButton *button = qobject_cast(sender()); + auto *button = qobject_cast(sender()); antialias = !antialias; button->setChecked(antialias); createImage(); @@ -351,7 +351,7 @@ void ImageViewer::toggle_anti() void ImageViewer::toggle_vdw() { - QPushButton *button = qobject_cast(sender()); + auto *button = qobject_cast(sender()); if (vdwfactor > 1.0) vdwfactor = 0.5; else @@ -362,7 +362,7 @@ void ImageViewer::toggle_vdw() void ImageViewer::toggle_box() { - QPushButton *button = qobject_cast(sender()); + auto *button = qobject_cast(sender()); showbox = !showbox; button->setChecked(showbox); createImage(); @@ -370,7 +370,7 @@ void ImageViewer::toggle_box() void ImageViewer::toggle_axes() { - QPushButton *button = qobject_cast(sender()); + auto *button = qobject_cast(sender()); showaxes = !showaxes; button->setChecked(showaxes); createImage(); @@ -420,14 +420,14 @@ void ImageViewer::do_rot_up() void ImageViewer::change_group(int) { - QComboBox *box = findChild("group"); + auto *box = findChild("group"); if (box) group = box->currentText(); createImage(); } void ImageViewer::createImage() { - QLabel *renderstatus = findChild("renderstatus"); + auto *renderstatus = findChild("renderstatus"); if (renderstatus) renderstatus->setEnabled(true); repaint(); @@ -443,7 +443,7 @@ void ImageViewer::createImage() // determine elements from masses and set their covalent radii int ntypes = lammps->extract_setting("ntypes"); int nbondtypes = lammps->extract_setting("nbondtypes"); - double *masses = (double *)lammps->extract_atom("mass"); + auto *masses = (double *)lammps->extract_atom("mass"); QString units = (const char *)lammps->extract_global("units"); QString elements = "element "; QString adiams; diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 4b0f7370dc..c2000c8969 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -300,14 +300,14 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : const char *varstyles[] = {"delete", "atomfile", "file", "format", "getenv", "index", "internal", "loop", "python", "string", "timer", "uloop", "universe", "world", "equal", "vector", "atom"}; - for (const auto var : varstyles) + for (const auto *const var : varstyles) style_list << var; style_list.sort(); ui->textEdit->setVariableList(style_list); style_list.clear(); const char *unitstyles[] = {"lj", "real", "metal", "si", "cgs", "electron", "micro", "nano"}; - for (const auto unit : unitstyles) + for (const auto *const unit : unitstyles) style_list << unit; style_list.sort(); ui->textEdit->setUnitsList(style_list); @@ -392,14 +392,14 @@ void LammpsGui::open() void LammpsGui::open_recent() { - QAction *act = qobject_cast(sender()); + auto *act = qobject_cast(sender()); if (act) open_file(act->data().toString()); } void LammpsGui::start_exe() { if (!lammps.extract_setting("box_exists")) return; - QAction *act = qobject_cast(sender()); + auto *act = qobject_cast(sender()); if (act) { auto exe = act->data().toString(); QString datacmd = "write_data '"; @@ -811,8 +811,8 @@ void LammpsGui::logupdate() step = (int)*(int64_t *)ptr; } - // extract cached thermo data - if (chartwindow) { + // extract cached thermo data when LAMMPS is executing a minimize or run command + if (chartwindow && lammps.is_running()) { // thermo data is not yet valid during setup void *ptr = lammps.last_thermo("setup", 0); if (ptr && *(int *)ptr) return; @@ -852,14 +852,19 @@ void LammpsGui::logupdate() } for (int i = 0; i < ncols; ++i) { - int datatype = *(int *)lammps.last_thermo("type", i); + int datatype = -1; double data = 0.0; - if (datatype == 0) // int - data = *(int *)lammps.last_thermo("data", i); - else if (datatype == 2) // double - data = *(double *)lammps.last_thermo("data", i); - else if (datatype == 4) // bigint - data = (double)*(int64_t *)lammps.last_thermo("data", i); + void *ptr = lammps.last_thermo("type", i); + if (ptr) datatype = *(int *)ptr; + ptr = lammps.last_thermo("data", i); + if (ptr) { + if (datatype == 0) // int + data = *(int *)ptr; + else if (datatype == 2) // double + data = *(double *)ptr; + else if (datatype == 4) // bigint + data = (double)*(int64_t *)ptr; + } chartwindow->add_data(step, data, i); } } @@ -1047,7 +1052,7 @@ void LammpsGui::do_run(bool use_buffer) logwindow->document()->setDefaultFont(text_font); logwindow->setLineWrapMode(LogWindow::NoWrap); logwindow->setMinimumSize(400, 300); - QShortcut *shortcut = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_W), logwindow); + auto *shortcut = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_W), logwindow); QObject::connect(shortcut, &QShortcut::activated, logwindow, &LogWindow::close); shortcut = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_Slash), logwindow); QObject::connect(shortcut, &QShortcut::activated, this, &LammpsGui::stop_run); @@ -1083,7 +1088,7 @@ void LammpsGui::do_run(bool use_buffer) logupdater = new QTimer(this); connect(logupdater, &QTimer::timeout, this, &LammpsGui::logupdate); - logupdater->start(settings.value("updfreq", "100").toInt()); + logupdater->start(settings.value("updfreq", "10").toInt()); } void LammpsGui::render_image() @@ -1239,7 +1244,7 @@ void LammpsGui::about() msg.setFont(font); auto *minwidth = new QSpacerItem(700, 0, QSizePolicy::Minimum, QSizePolicy::Expanding); - QGridLayout *layout = (QGridLayout *)msg.layout(); + auto *layout = (QGridLayout *)msg.layout(); layout->addItem(minwidth, layout->rowCount(), 0, 1, layout->columnCount()); msg.exec(); diff --git a/tools/lammps-gui/logwindow.cpp b/tools/lammps-gui/logwindow.cpp index 73ec81d06c..05887c329c 100644 --- a/tools/lammps-gui/logwindow.cpp +++ b/tools/lammps-gui/logwindow.cpp @@ -35,7 +35,7 @@ LogWindow::LogWindow(const QString &_filename, QWidget *parent) : QSettings settings; resize(settings.value("logx", 500).toInt(), settings.value("logy", 320).toInt()); - auto action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_S), this); + auto *action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_S), this); connect(action, &QShortcut::activated, this, &LogWindow::save_as); action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_Q), this); connect(action, &QShortcut::activated, this, &LogWindow::quit); @@ -99,7 +99,7 @@ void LogWindow::contextMenuEvent(QContextMenuEvent *event) // show augmented context menu auto *menu = createStandardContextMenu(); menu->addSeparator(); - auto action = menu->addAction(QString("Save Log to File ...")); + auto *action = menu->addAction(QString("Save Log to File ...")); action->setIcon(QIcon(":/icons/document-save-as.png")); action->setShortcut(QKeySequence(Qt::CTRL | Qt::Key_S)); connect(action, &QAction::triggered, this, &LogWindow::save_as); @@ -114,7 +114,7 @@ void LogWindow::contextMenuEvent(QContextMenuEvent *event) bool LogWindow::eventFilter(QObject *watched, QEvent *event) { if (event->type() == QEvent::ShortcutOverride) { - QKeyEvent *keyEvent = dynamic_cast(event); + auto *keyEvent = dynamic_cast(event); if (!keyEvent) return QWidget::eventFilter(watched, event); if (keyEvent->modifiers().testFlag(Qt::ControlModifier) && keyEvent->key() == '/') { stop_run(); diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp index 27cc106008..426f2306ea 100644 --- a/tools/lammps-gui/preferences.cpp +++ b/tools/lammps-gui/preferences.cpp @@ -93,25 +93,25 @@ void Preferences::accept() // store selected accelerator QList allButtons = tabWidget->findChildren(); - for (int i = 0; i < allButtons.size(); ++i) { - if (allButtons[i]->isChecked()) { - if (allButtons[i]->objectName() == "none") + for (auto & allButton : allButtons) { + if (allButton->isChecked()) { + if (allButton->objectName() == "none") settings->setValue("accelerator", QString::number(AcceleratorTab::None)); - if (allButtons[i]->objectName() == "opt") + if (allButton->objectName() == "opt") settings->setValue("accelerator", QString::number(AcceleratorTab::Opt)); - if (allButtons[i]->objectName() == "openmp") + if (allButton->objectName() == "openmp") settings->setValue("accelerator", QString::number(AcceleratorTab::OpenMP)); - if (allButtons[i]->objectName() == "intel") + if (allButton->objectName() == "intel") settings->setValue("accelerator", QString::number(AcceleratorTab::Intel)); - if (allButtons[i]->objectName() == "kokkos") + if (allButton->objectName() == "kokkos") settings->setValue("accelerator", QString::number(AcceleratorTab::Kokkos)); - if (allButtons[i]->objectName() == "gpu") + if (allButton->objectName() == "gpu") settings->setValue("accelerator", QString::number(AcceleratorTab::Gpu)); } } // store number of threads, reset to 1 for "None" and "Opt" settings - QLineEdit *field = tabWidget->findChild("nthreads"); + auto *field = tabWidget->findChild("nthreads"); if (field) { int accel = settings->value("accelerator", AcceleratorTab::None).toInt(); if ((accel == AcceleratorTab::None) || (accel == AcceleratorTab::Opt)) @@ -132,7 +132,7 @@ void Preferences::accept() field = tabWidget->findChild("zoom"); if (field) if (field->hasAcceptableInput()) settings->setValue("zoom", field->text()); - QCheckBox *box = tabWidget->findChild("anti"); + auto *box = tabWidget->findChild("anti"); if (box) settings->setValue("antialias", box->isChecked()); box = tabWidget->findChild("ssao"); if (box) settings->setValue("ssao", box->isChecked()); @@ -142,7 +142,7 @@ void Preferences::accept() if (box) settings->setValue("axes", box->isChecked()); box = tabWidget->findChild("vdwstyle"); if (box) settings->setValue("vdwstyle", box->isChecked()); - QComboBox *combo = tabWidget->findChild("background"); + auto *combo = tabWidget->findChild("background"); if (combo) settings->setValue("background", combo->currentText()); combo = tabWidget->findChild("boxcolor"); if (combo) settings->setValue("boxcolor", combo->currentText()); @@ -166,7 +166,7 @@ void Preferences::accept() box = tabWidget->findChild("viewslide"); if (box) settings->setValue("viewslide", box->isChecked()); - auto spin = tabWidget->findChild("updfreq"); + auto *spin = tabWidget->findChild("updfreq"); if (spin) settings->setValue("updfreq", spin->value()); if (need_relaunch) { @@ -260,7 +260,7 @@ GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *pa auto *freqval = new QSpinBox; freqval->setRange(1, 1000); freqval->setStepType(QAbstractSpinBox::AdaptiveDecimalStepType); - freqval->setValue(settings->value("updfreq", "100").toInt()); + freqval->setValue(settings->value("updfreq", "10").toInt()); freqval->setObjectName("updfreq"); freqlayout->addWidget(freqlabel); freqlayout->addWidget(freqval); @@ -324,7 +324,7 @@ void GeneralTab::newtextfont() void GeneralTab::pluginpath() { - QLineEdit *field = findChild("pluginedit"); + auto *field = findChild("pluginedit"); QString pluginfile = QFileDialog::getOpenFileName(this, "Select Shared LAMMPS Library to Load", field->text(), "Shared Objects (*.so *.dll *.dylib)"); diff --git a/tools/lammps-gui/slideshow.cpp b/tools/lammps-gui/slideshow.cpp index 140c703ca3..9275842b78 100644 --- a/tools/lammps-gui/slideshow.cpp +++ b/tools/lammps-gui/slideshow.cpp @@ -281,7 +281,7 @@ void SlideShow::play() } // reset push button state. use findChild() if not triggered from button. - QPushButton *button = qobject_cast(sender()); + auto *button = qobject_cast(sender()); if (!button) button = findChild("play"); if (button) button->setChecked(playtimer); } @@ -315,7 +315,7 @@ void SlideShow::prev() void SlideShow::loop() { - QPushButton *button = qobject_cast(sender()); + auto *button = qobject_cast(sender()); do_loop = !do_loop; button->setChecked(do_loop); } diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py index e3ae59748c..3cb9160119 100644 --- a/tools/tinker/tinker2lmp.py +++ b/tools/tinker/tinker2lmp.py @@ -923,7 +923,7 @@ for atom1,atom2,atom3 in alist: elif (c3,c2,c1) in ubdict: ublist.append((atom3,atom2,atom1)) -# create pitorslist = list of 6-body interactions +# create pitorsionlist = list of 6-body interactions # based on central bond, each bond atom is bonded to exactly 2 other atoms # avoid double counting by requiring atom1 < atom2 # NOTE: need more info on how to order the 6 atoms for Tinker to compute on @@ -962,7 +962,7 @@ for atom1 in id: pitorsionlist.append((atom3,atom4,atom1,atom2,atom5,atom6)) -# create bitorslist = list of 5-body interactions +# create bitorsionlist = list of 5-body interactions # generate topology via double loop over neighbors of central atom3 # additional double loop over bonds of atom2 and bonds of atom4 # avoid double counting the reverse bitorsion by use of btdict dictionary diff --git a/unittest/c-library/CMakeLists.txt b/unittest/c-library/CMakeLists.txt index 0ab216caf5..f5793a804e 100644 --- a/unittest/c-library/CMakeLists.txt +++ b/unittest/c-library/CMakeLists.txt @@ -18,6 +18,12 @@ target_compile_definitions(test_library_properties PRIVATE -DTEST_INPUT_FOLDER=$ add_test(NAME LibraryProperties COMMAND test_library_properties) set_tests_properties(LibraryProperties PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") +add_executable(test_library_objects test_library_objects.cpp test_main.cpp) +target_link_libraries(test_library_objects PRIVATE lammps GTest::GMock) +target_compile_definitions(test_library_objects PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR}) +add_test(NAME LibraryObjects COMMAND test_library_objects) +set_tests_properties(LibraryObjects PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") + add_executable(test_library_scatter_gather test_library_scatter_gather.cpp test_main.cpp) target_link_libraries(test_library_scatter_gather PRIVATE lammps GTest::GMock) target_compile_definitions(test_library_scatter_gather PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR}) diff --git a/unittest/c-library/test_library_commands.cpp b/unittest/c-library/test_library_commands.cpp index 31f8268a8f..4abb42cae2 100644 --- a/unittest/c-library/test_library_commands.cpp +++ b/unittest/c-library/test_library_commands.cpp @@ -25,9 +25,8 @@ protected: void SetUp() override { - const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", - "-var", "x", "2", "-var", "zpos", "1.5", - nullptr}; + const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", "-var", + "x", "2", "-var", "zpos", "1.5", nullptr}; char **argv = (char **)args; int argc = (sizeof(args) / sizeof(char *)) - 1; diff --git a/unittest/c-library/test_library_external.cpp b/unittest/c-library/test_library_external.cpp index 9011ac19a8..606d53d38b 100644 --- a/unittest/c-library/test_library_external.cpp +++ b/unittest/c-library/test_library_external.cpp @@ -18,8 +18,8 @@ extern "C" { typedef int32_t step_t; typedef int32_t tag_t; #elif LAMMPS_SMALLBIG -typedef int64_t step_t; -typedef int32_t tag_t; +using step_t = int64_t; +using tag_t = int32_t; #else typedef int64_t step_t; typedef int64_t tag_t; @@ -42,10 +42,10 @@ static void callback(void *handle, step_t timestep, int nlocal, tag_t *, double lammps_fix_external_set_vector(handle, "ext", 5, -1.0); lammps_fix_external_set_vector(handle, "ext", 6, 0.25); } - double *eatom = new double[nlocal]; - double **vatom = new double *[nlocal]; - vatom[0] = new double[nlocal * 6]; - eatom[0] = 0.0; + auto *eatom = new double[nlocal]; + auto **vatom = new double *[nlocal]; + vatom[0] = new double[nlocal * 6]; + eatom[0] = 0.0; vatom[0][0] = vatom[0][1] = vatom[0][2] = vatom[0][3] = vatom[0][4] = vatom[0][5] = 0.0; for (int i = 1; i < nlocal; ++i) { @@ -107,7 +107,7 @@ TEST(lammps_external, callback) val += *valp; lammps_free(valp); } - double *reduce = + auto *reduce = (double *)lammps_extract_compute(handle, "sum", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR); output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; diff --git a/unittest/c-library/test_library_mpi.cpp b/unittest/c-library/test_library_mpi.cpp index f60105a229..f2e8ba1c8c 100644 --- a/unittest/c-library/test_library_mpi.cpp +++ b/unittest/c-library/test_library_mpi.cpp @@ -97,8 +97,8 @@ TEST(MPI, sub_box) EXPECT_EQ(boxhi[1], 2.0); EXPECT_EQ(boxhi[2], 2.0); - double *sublo = (double *)lammps_extract_global(lmp, "sublo"); - double *subhi = (double *)lammps_extract_global(lmp, "subhi"); + auto *sublo = (double *)lammps_extract_global(lmp, "sublo"); + auto *subhi = (double *)lammps_extract_global(lmp, "subhi"); ASSERT_NE(sublo, nullptr); ASSERT_NE(subhi, nullptr); @@ -172,8 +172,8 @@ TEST(MPI, multi_partition) MPI_Comm_size(MPI_COMM_WORLD, &nprocs); MPI_Comm_rank(MPI_COMM_WORLD, &me); - const char *args[] = {"LAMMPS_test", "-log", "none", "-partition", "4x1", - "-echo", "screen", "-nocite", "-in", "none", nullptr}; + const char *args[] = {"LAMMPS_test", "-log", "none", "-partition", "4x1", "-echo", + "screen", "-nocite", "-in", "none", nullptr}; char **argv = (char **)args; int argc = (sizeof(args) / sizeof(char *)) - 1; void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr); @@ -258,7 +258,7 @@ TEST_F(MPITest, size_rank) TEST_F(MPITest, gather) { - int64_t natoms = (int64_t)lammps_get_natoms(lmp); + auto natoms = (int64_t)lammps_get_natoms(lmp); ASSERT_EQ(natoms, 32); int *p_nlocal = (int *)lammps_extract_global(lmp, "nlocal"); int nlocal = *p_nlocal; @@ -266,11 +266,11 @@ TEST_F(MPITest, gather) EXPECT_EQ(nlocal, 8); // get the entire x on all procs - double *x = new double[natoms * 3]; + auto *x = new double[natoms * 3]; lammps_gather(lmp, (char *)"x", 1, 3, x); - int *tag = (int *)lammps_extract_atom(lmp, "id"); - double **x_local = (double **)lammps_extract_atom(lmp, "x"); + int *tag = (int *)lammps_extract_atom(lmp, "id"); + auto **x_local = (double **)lammps_extract_atom(lmp, "x"); // each proc checks its local atoms for (int i = 0; i < nlocal; i++) { @@ -287,10 +287,10 @@ TEST_F(MPITest, gather) TEST_F(MPITest, scatter) { - int *p_nlocal = (int *)lammps_extract_global(lmp, "nlocal"); - int nlocal = *p_nlocal; - double *x_orig = new double[3 * nlocal]; - double **x_local = (double **)lammps_extract_atom(lmp, "x"); + int *p_nlocal = (int *)lammps_extract_global(lmp, "nlocal"); + int nlocal = *p_nlocal; + auto *x_orig = new double[3 * nlocal]; + auto **x_local = (double **)lammps_extract_atom(lmp, "x"); // make copy of original local x vector for (int i = 0; i < nlocal; i++) { @@ -301,8 +301,8 @@ TEST_F(MPITest, scatter) } // get the entire x on all procs - int64_t natoms = (int64_t)lammps_get_natoms(lmp); - double *x = new double[natoms * 3]; + auto natoms = (int64_t)lammps_get_natoms(lmp); + auto *x = new double[natoms * 3]; lammps_gather(lmp, (char *)"x", 1, 3, x); // shift all coordinates by 0.001 diff --git a/unittest/c-library/test_library_objects.cpp b/unittest/c-library/test_library_objects.cpp new file mode 100644 index 0000000000..9d30492be3 --- /dev/null +++ b/unittest/c-library/test_library_objects.cpp @@ -0,0 +1,215 @@ +// unit tests for checking and changing simulation properties through the library interface + +#include "library.h" + +#include "atom.h" +#include "input.h" +#include "lammps.h" +#include "lmptype.h" +#include "platform.h" +#include "variable.h" + +#include + +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include "test_main.h" + +#define STRINGIFY(val) XSTR(val) +#define XSTR(val) #val + +using ::LAMMPS_NS::Atom; +using ::LAMMPS_NS::bigint; +using ::LAMMPS_NS::Input; +using ::LAMMPS_NS::tagint; +using ::LAMMPS_NS::Variable; +using ::testing::HasSubstr; +using ::testing::StartsWith; +using ::testing::StrEq; + +class LibraryObjects : public ::testing::Test { +protected: + void *lmp; + Variable *variable; + std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER); + + LibraryObjects() = default; + ~LibraryObjects() override = default; + + void SetUp() override + { + const char *args[] = {"LAMMPS_test", "-log", "none", + "-echo", "screen", "-nocite", + "-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER), + nullptr}; + + char **argv = (char **)args; + int argc = (sizeof(args) / sizeof(char *)) - 1; + + ::testing::internal::CaptureStdout(); + lmp = lammps_open_no_mpi(argc, argv, nullptr); + variable = ((LAMMPS_NS::LAMMPS *)lmp)->input->variable; + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + EXPECT_THAT(output, StartsWith("LAMMPS (")); + } + + void TearDown() override + { + ::testing::internal::CaptureStdout(); + lammps_close(lmp); + std::string output = ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(output, HasSubstr("Total wall time:")); + if (verbose) std::cout << output; + lmp = nullptr; + } +}; + +TEST_F(LibraryObjects, variables) +{ + FILE *fp = fopen("test_variable.file", "w"); + fputs("# test file for file style variable\n\n\none\n two \n\n" + "three # with comment\nfour ! with non-comment\n" + "# comments only\n five\n#END\n", + fp); + fclose(fp); + + ::testing::internal::CaptureStdout(); + lammps_command(lmp, "region box block 0 2 0 2 0 2"); + lammps_command(lmp, "create_box 1 box"); + lammps_command(lmp, "mass 1 3.0"); + lammps_command(lmp, "create_atoms 1 single 1.0 1.0 1.5"); + lammps_command(lmp, "create_atoms 1 single 0.2 0.1 0.1"); + lammps_command(lmp, "shell putenv TEST_VARIABLE=simpletest2"); + lammps_command(lmp, "shell putenv TEST_VARIABLE2=simpletest OTHER_VARIABLE=2"); + lammps_command(lmp, "variable one index 1 2 3 4"); + lammps_command(lmp, "variable two equal 1"); + lammps_command(lmp, "variable two equal 2"); + lammps_command(lmp, "variable three string four"); + lammps_command(lmp, "variable three string three"); + lammps_command(lmp, "variable four1 loop 4"); + lammps_command(lmp, "variable four2 loop 2 4"); + lammps_command(lmp, "variable five1 loop 100 pad"); + lammps_command(lmp, "variable five2 loop 10 200 pad"); + lammps_command(lmp, "variable six world one"); + lammps_command(lmp, "variable seven format two \"%5.2f\""); + lammps_command(lmp, "variable eight getenv TEST_VARIABLE2"); + lammps_command(lmp, "variable eight getenv XXX"); + lammps_command(lmp, "variable nine file test_variable.file"); + lammps_command(lmp, "variable ten internal 1.0"); + lammps_command(lmp, "variable ten internal 10.0"); + lammps_command(lmp, "variable ten1 universe 1 2 3 4"); + lammps_command(lmp, "variable ten2 uloop 4"); + lammps_command(lmp, "variable ten3 uloop 4 pad"); + lammps_command(lmp, "variable ten4 vector [0,1,2,3,5,7,11]"); + lammps_command(lmp, "variable ten5 vector [0.5,1.25]"); + lammps_command(lmp, "variable dummy index 0"); + lammps_command(lmp, "variable file equal is_file(MYFILE)"); + lammps_command(lmp, "variable iswin equal is_os(^Windows)"); + lammps_command(lmp, "variable islin equal is_os(^Linux)"); + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "unknown"), -1); + void *ptr = lammps_extract_variable(lmp, "unknown", nullptr); + EXPECT_EQ(ptr, nullptr); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "one"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "one", nullptr); + EXPECT_NE(ptr, nullptr); + EXPECT_THAT((char *)ptr, StrEq("1")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "two"), LMP_VAR_EQUAL); + ptr = lammps_extract_variable(lmp, "two", nullptr); + EXPECT_NE(ptr, nullptr); + EXPECT_THAT(*(double *)ptr, 2.0); + lammps_free(ptr); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "three"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "three", nullptr); + EXPECT_THAT((char *)ptr, StrEq("three")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "four1"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "four1", nullptr); + EXPECT_THAT((char *)ptr, StrEq("1")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "four2"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "four2", nullptr); + EXPECT_THAT((char *)ptr, StrEq("2")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "five1"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "five1", nullptr); + EXPECT_THAT((char *)ptr, StrEq("001")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "five2"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "five2", nullptr); + EXPECT_THAT((char *)ptr, StrEq("010")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "six"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "six", nullptr); + EXPECT_THAT((char *)ptr, StrEq("one")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "seven"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "seven", nullptr); + EXPECT_THAT((char *)ptr, StrEq(" 2.00")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "eight"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "eight", nullptr); + EXPECT_THAT((char *)ptr, StrEq("")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "nine"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "nine", nullptr); + EXPECT_THAT((char *)ptr, StrEq("one")); + + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten"), LMP_VAR_EQUAL); + ptr = lammps_extract_variable(lmp, "ten", nullptr); + EXPECT_THAT(*(double *)ptr, 1.0); + lammps_free(ptr); + variable->internal_set(variable->find("ten"), 2.5); + ptr = lammps_extract_variable(lmp, "ten", nullptr); + EXPECT_THAT(*(double *)ptr, 2.5); + lammps_free(ptr); + + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten1"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "ten1", nullptr); + EXPECT_THAT((char *)ptr, StrEq("1")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten2"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "ten2", nullptr); + EXPECT_THAT((char *)ptr, StrEq("1")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten3"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "ten3", nullptr); + EXPECT_THAT((char *)ptr, StrEq("1")); + + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten4"), LMP_VAR_VECTOR); + ptr = lammps_extract_variable(lmp, "ten4", (const char *)1); + auto *dptr = (double *)lammps_extract_variable(lmp, "ten4", nullptr); + EXPECT_EQ((*(int *)ptr), 7); + lammps_free(ptr); + EXPECT_EQ(dptr[0], 0); + EXPECT_EQ(dptr[4], 5); + EXPECT_EQ(dptr[6], 11); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten5"), LMP_VAR_VECTOR); + ptr = lammps_extract_variable(lmp, "ten5", (const char *)1); + dptr = (double *)lammps_extract_variable(lmp, "ten5", nullptr); + EXPECT_EQ((*(int *)ptr), 2); + lammps_free(ptr); + EXPECT_EQ(dptr[0], 0.5); + EXPECT_EQ(dptr[1], 1.25); + + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "iswin"), LMP_VAR_EQUAL); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "islin"), LMP_VAR_EQUAL); +#if defined(_WIN32) + ptr = lammps_extract_variable(lmp, "iswin", NULL); + EXPECT_THAT(*(double *)ptr, 1.0); + lammps_free(ptr); + ptr = lammps_extract_variable(lmp, "islin", NULL); + EXPECT_THAT(*(double *)ptr, 0.0); + lammps_free(ptr); +#elif defined(__linux__) + ptr = lammps_extract_variable(lmp, "iswin", nullptr); + EXPECT_THAT(*(double *)ptr, 0.0); + lammps_free(ptr); + ptr = lammps_extract_variable(lmp, "islin", nullptr); + EXPECT_THAT(*(double *)ptr, 1.0); + lammps_free(ptr); +#else + ptr = lammps_extract_variable(lmp, "iswin", NULL); + EXPECT_THAT(*(double *)ptr, 0.0); + lammps_free(ptr); + ptr = lammps_extract_variable(lmp, "islin", NULL); + EXPECT_THAT(*(double *)ptr, 0.0); + lammps_free(ptr); +#endif + + LAMMPS_NS::platform::unlink("test_variable.file"); +} diff --git a/unittest/c-library/test_library_open.cpp b/unittest/c-library/test_library_open.cpp index 267f8e0978..426b2adaa7 100644 --- a/unittest/c-library/test_library_open.cpp +++ b/unittest/c-library/test_library_open.cpp @@ -25,7 +25,7 @@ TEST(lammps_open, null_args) int mpi_init = 0; MPI_Initialized(&mpi_init); EXPECT_GT(mpi_init, 0); - LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; + auto *lmp = (LAMMPS_NS::LAMMPS *)handle; EXPECT_EQ(lmp->world, MPI_COMM_WORLD); EXPECT_EQ(lmp->infile, stdin); EXPECT_EQ(lmp->screen, stdout); @@ -53,7 +53,7 @@ TEST(lammps_open, with_args) EXPECT_THAT(output, StartsWith("LAMMPS (")); if (verbose) std::cout << output; EXPECT_EQ(handle, alt_ptr); - LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; + auto *lmp = (LAMMPS_NS::LAMMPS *)handle; // MPI STUBS uses no real communicators #if !defined(MPI_STUBS) @@ -89,7 +89,7 @@ TEST(lammps_open, with_kokkos) EXPECT_THAT(output, StartsWith("LAMMPS (")); if (verbose) std::cout << output; EXPECT_EQ(handle, alt_ptr); - LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; + auto *lmp = (LAMMPS_NS::LAMMPS *)handle; EXPECT_EQ(lmp->world, MPI_COMM_WORLD); EXPECT_EQ(lmp->infile, stdin); @@ -118,7 +118,7 @@ TEST(lammps_open_no_mpi, no_screen) std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_STREQ(output.c_str(), ""); EXPECT_EQ(handle, alt_ptr); - LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; + auto *lmp = (LAMMPS_NS::LAMMPS *)handle; EXPECT_EQ(lmp->world, MPI_COMM_WORLD); EXPECT_EQ(lmp->infile, stdin); @@ -138,7 +138,7 @@ TEST(lammps_open_no_mpi, no_screen) TEST(lammps_open_no_mpi, with_omp) { if (!LAMMPS_NS::LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP(); - const char *args[] = {"liblammps", "-pk", "omp", "2", "neigh", "no", + const char *args[] = {"liblammps", "-pk", "omp", "2", "neigh", "no", "-sf", "omp", "-log", "none", "-nocite", nullptr}; char **argv = (char **)args; int argc = (sizeof(args) / sizeof(char *)) - 1; @@ -150,7 +150,7 @@ TEST(lammps_open_no_mpi, with_omp) EXPECT_THAT(output, StartsWith("LAMMPS (")); if (verbose) std::cout << output; EXPECT_EQ(handle, alt_ptr); - LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; + auto *lmp = (LAMMPS_NS::LAMMPS *)handle; EXPECT_EQ(lmp->world, MPI_COMM_WORLD); EXPECT_EQ(lmp->infile, stdin); @@ -179,7 +179,7 @@ TEST(lammps_open_fortran, no_args) std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_THAT(output, StartsWith("LAMMPS (")); if (verbose) std::cout << output; - LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; + auto *lmp = (LAMMPS_NS::LAMMPS *)handle; // MPI STUBS uses no real communicators #if !defined(MPI_STUBS) @@ -210,7 +210,7 @@ TEST(lammps_open_no_mpi, lammps_error) void *handle = lammps_open_no_mpi(argc, argv, &alt_ptr); std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_EQ(handle, alt_ptr); - LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; + auto *lmp = (LAMMPS_NS::LAMMPS *)handle; EXPECT_EQ(lmp->world, MPI_COMM_WORLD); EXPECT_EQ(lmp->infile, stdin); @@ -226,4 +226,3 @@ TEST(lammps_open_no_mpi, lammps_error) output = ::testing::internal::GetCapturedStdout(); EXPECT_THAT(output, HasSubstr("WARNING: test_warning")); } - diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp index 804853194b..52460b6b1e 100644 --- a/unittest/c-library/test_library_properties.cpp +++ b/unittest/c-library/test_library_properties.cpp @@ -376,18 +376,18 @@ TEST_F(LibraryProperties, global) EXPECT_EQ((*i_ptr), 2); #else EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_INT64); - int64_t *b_ptr = (int64_t *)lammps_extract_global(lmp, "ntimestep"); + auto *b_ptr = (int64_t *)lammps_extract_global(lmp, "ntimestep"); EXPECT_EQ((*b_ptr), 2); #endif EXPECT_EQ(lammps_extract_global_datatype(lmp, "dt"), LAMMPS_DOUBLE); - double *d_ptr = (double *)lammps_extract_global(lmp, "dt"); + auto *d_ptr = (double *)lammps_extract_global(lmp, "dt"); EXPECT_DOUBLE_EQ((*d_ptr), 0.1); EXPECT_EQ(lammps_extract_global_datatype(lmp, "special_lj"), LAMMPS_DOUBLE); EXPECT_EQ(lammps_extract_global_datatype(lmp, "special_coul"), LAMMPS_DOUBLE); - double *special_lj = (double *)lammps_extract_global(lmp, "special_lj"); - double *special_coul = (double *)lammps_extract_global(lmp, "special_coul"); + auto *special_lj = (double *)lammps_extract_global(lmp, "special_lj"); + auto *special_coul = (double *)lammps_extract_global(lmp, "special_coul"); EXPECT_DOUBLE_EQ(special_lj[0], 1.0); EXPECT_DOUBLE_EQ(special_lj[1], 0.0); EXPECT_DOUBLE_EQ(special_lj[2], 0.5); @@ -418,14 +418,14 @@ TEST_F(LibraryProperties, global) EXPECT_EQ(map_style, Atom::MAP_ARRAY); EXPECT_NE(sametag, nullptr); - tagint *tags = (tagint *)lammps_extract_atom(lmp, "id"); - tagint sometags[] = {1, 5, 10, 15, 20}; - for (int i = 0; i < 5; ++i) { - int idx = lammps_map_atom(lmp, (const void *)&sometags[i]); - EXPECT_EQ(sometags[i], tags[idx]); + auto *tags = (tagint *)lammps_extract_atom(lmp, "id"); + const tagint sometags[] = {1, 5, 10, 15, 20}; + for (const auto &sometag : sometags) { + int idx = lammps_map_atom(lmp, (const void *)&sometag); + EXPECT_EQ(sometag, tags[idx]); int nextidx = sametag[idx]; if (nextidx >= 0) { - EXPECT_EQ(sometags[i], tags[nextidx]); + EXPECT_EQ(sometag, tags[nextidx]); } } @@ -655,7 +655,7 @@ TEST_F(AtomProperties, invalid) TEST_F(AtomProperties, mass) { EXPECT_EQ(lammps_extract_atom_datatype(lmp, "mass"), LAMMPS_DOUBLE); - double *mass = (double *)lammps_extract_atom(lmp, "mass"); + auto *mass = (double *)lammps_extract_atom(lmp, "mass"); ASSERT_NE(mass, nullptr); ASSERT_DOUBLE_EQ(mass[1], 3.0); } @@ -663,7 +663,7 @@ TEST_F(AtomProperties, mass) TEST_F(AtomProperties, id) { EXPECT_EQ(lammps_extract_atom_datatype(lmp, "id"), LAMMPS_TAGINT); - tagint *id = (tagint *)lammps_extract_atom(lmp, "id"); + auto *id = (tagint *)lammps_extract_atom(lmp, "id"); ASSERT_NE(id, nullptr); ASSERT_EQ(id[0], 1); ASSERT_EQ(id[1], 2); @@ -681,7 +681,7 @@ TEST_F(AtomProperties, type) TEST_F(AtomProperties, position) { EXPECT_EQ(lammps_extract_atom_datatype(lmp, "x"), LAMMPS_DOUBLE_2D); - double **x = (double **)lammps_extract_atom(lmp, "x"); + auto **x = (double **)lammps_extract_atom(lmp, "x"); ASSERT_NE(x, nullptr); EXPECT_DOUBLE_EQ(x[0][0], 1.0); EXPECT_DOUBLE_EQ(x[0][1], 1.0); diff --git a/unittest/c-library/test_library_scatter_gather.cpp b/unittest/c-library/test_library_scatter_gather.cpp index 0303a47337..62a7ed1d3a 100644 --- a/unittest/c-library/test_library_scatter_gather.cpp +++ b/unittest/c-library/test_library_scatter_gather.cpp @@ -67,7 +67,7 @@ TEST_F(GatherProperties, gather_bonds_newton_on) bigint nbonds = *(bigint *)lammps_extract_global(lmp, "nbonds"); EXPECT_EQ(nbonds, 24); - tagint *bonds = new tagint[3 * nbonds]; + auto *bonds = new tagint[3 * nbonds]; lammps_gather_bonds(lmp, bonds); #define CHECK_BOND(idx, type, atom1, atom2) \ @@ -108,7 +108,7 @@ TEST_F(GatherProperties, gather_bonds_newton_off) bigint nbonds = *(bigint *)lammps_extract_global(lmp, "nbonds"); EXPECT_EQ(nbonds, 24); - tagint *bonds = new tagint[3 * nbonds]; + auto *bonds = new tagint[3 * nbonds]; lammps_gather_bonds(lmp, bonds); #define CHECK_BOND(idx, type, atom1, atom2) \ @@ -149,7 +149,7 @@ TEST_F(GatherProperties, gather_angles_newton_on) bigint nangles = *(bigint *)lammps_extract_global(lmp, "nangles"); EXPECT_EQ(nangles, 30); - tagint *angles = new tagint[4 * nangles]; + auto *angles = new tagint[4 * nangles]; lammps_gather_angles(lmp, angles); #define CHECK_ANGLE(idx, type, atom1, atom2, atom3) \ @@ -192,7 +192,7 @@ TEST_F(GatherProperties, gather_angles_newton_off) bigint nangles = *(bigint *)lammps_extract_global(lmp, "nangles"); EXPECT_EQ(nangles, 30); - tagint *angles = new tagint[4 * nangles]; + auto *angles = new tagint[4 * nangles]; lammps_gather_angles(lmp, angles); #define CHECK_ANGLE(idx, type, atom1, atom2, atom3) \ @@ -235,7 +235,7 @@ TEST_F(GatherProperties, gather_dihedrals_newton_on) bigint ndihedrals = *(bigint *)lammps_extract_global(lmp, "ndihedrals"); EXPECT_EQ(ndihedrals, 31); - tagint *dihedrals = new tagint[5 * ndihedrals]; + auto *dihedrals = new tagint[5 * ndihedrals]; lammps_gather_dihedrals(lmp, dihedrals); #define CHECK_DIHEDRAL(idx, type, atom1, atom2, atom3, atom4) \ @@ -276,7 +276,7 @@ TEST_F(GatherProperties, gather_dihedrals_newton_off) bigint ndihedrals = *(bigint *)lammps_extract_global(lmp, "ndihedrals"); EXPECT_EQ(ndihedrals, 31); - tagint *dihedrals = new tagint[5 * ndihedrals]; + auto *dihedrals = new tagint[5 * ndihedrals]; lammps_gather_dihedrals(lmp, dihedrals); #define CHECK_DIHEDRAL(idx, type, atom1, atom2, atom3, atom4) \ @@ -316,7 +316,7 @@ TEST_F(GatherProperties, gather_impropers_newton_on) bigint nimpropers = *(bigint *)lammps_extract_global(lmp, "nimpropers"); EXPECT_EQ(nimpropers, 2); - tagint *impropers = new tagint[5 * nimpropers]; + auto *impropers = new tagint[5 * nimpropers]; lammps_gather_impropers(lmp, impropers); #define CHECK_IMPROPER(idx, type, atom1, atom2, atom3, atom4) \ @@ -349,7 +349,7 @@ TEST_F(GatherProperties, gather_impropers_newton_off) bigint nimpropers = *(bigint *)lammps_extract_global(lmp, "nimpropers"); EXPECT_EQ(nimpropers, 2); - tagint *impropers = new tagint[5 * nimpropers]; + auto *impropers = new tagint[5 * nimpropers]; lammps_gather_impropers(lmp, impropers); #define CHECK_IMPROPER(idx, type, atom1, atom2, atom3, atom4) \ diff --git a/unittest/commands/test_compute_chunk.cpp b/unittest/commands/test_compute_chunk.cpp index 8e919c0612..2a7f18e706 100644 --- a/unittest/commands/test_compute_chunk.cpp +++ b/unittest/commands/test_compute_chunk.cpp @@ -120,14 +120,14 @@ TEST_F(ComputeChunkTest, ChunkAtom) EXPECT_EQ(get_scalar("mols"), 6); EXPECT_EQ(get_scalar("types"), 5); - auto cbin1d = get_peratom("bin1d"); - auto cbin2d = get_peratom("bin2d"); - auto cbin3d = get_peratom("bin3d"); - auto cbinsph = get_peratom("binsph"); - auto cbincyl = get_peratom("bincyl"); - auto cmols = get_peratom("mols"); - auto ctypes = get_peratom("types"); - auto tag = get_peratom("tags"); + auto *cbin1d = get_peratom("bin1d"); + auto *cbin2d = get_peratom("bin2d"); + auto *cbin3d = get_peratom("bin3d"); + auto *cbinsph = get_peratom("binsph"); + auto *cbincyl = get_peratom("bincyl"); + auto *cmols = get_peratom("mols"); + auto *ctypes = get_peratom("types"); + auto *tag = get_peratom("tags"); for (int i = 0; i < natoms; ++i) { EXPECT_EQ(cbin1d[i], chunk1d[(int)tag[i]]); @@ -180,16 +180,16 @@ TEST_F(ComputeChunkTest, PropertyChunk) command("run 0 post no"); END_HIDE_OUTPUT(); - auto cprop1 = get_vector("prop1"); + auto *cprop1 = get_vector("prop1"); EXPECT_EQ(cprop1[0], 0); EXPECT_EQ(cprop1[1], 7); EXPECT_EQ(cprop1[2], 16); EXPECT_EQ(cprop1[3], 6); EXPECT_EQ(cprop1[4], 0); - auto cprop2 = get_vector("prop2"); - int nempty = 0; - int ncount = 0; + auto *cprop2 = get_vector("prop2"); + int nempty = 0; + int ncount = 0; for (int i = 0; i < 25; ++i) { if (cprop2[i] == 0) ++nempty; @@ -199,7 +199,7 @@ TEST_F(ComputeChunkTest, PropertyChunk) EXPECT_EQ(nempty, 17); EXPECT_EQ(ncount, 29); - auto cprop3 = get_array("prop3"); + auto *cprop3 = get_array("prop3"); EXPECT_EQ(cprop3[0][0], 34); EXPECT_EQ(cprop3[1][0], 38); EXPECT_EQ(cprop3[2][0], 43); @@ -250,15 +250,15 @@ TEST_F(ComputeChunkTest, ChunkComputes) command("fix hist2 all ave/time 1 1 1 c_tmp mode vector"); command("run 0 post no"); END_HIDE_OUTPUT(); - auto cang = get_array("ang"); - auto ccom = get_array("com"); - auto cdip = get_array("dip"); - auto cgyr = get_vector("gyr"); - auto cmom = get_array("mom"); - auto comg = get_array("omg"); - auto ctmp = get_vector("tmp"); - auto ctrq = get_array("trq"); - auto cvcm = get_array("vcm"); + auto *cang = get_array("ang"); + auto *ccom = get_array("com"); + auto *cdip = get_array("dip"); + auto *cgyr = get_vector("gyr"); + auto *cmom = get_array("mom"); + auto *comg = get_array("omg"); + auto *ctmp = get_vector("tmp"); + auto *ctrq = get_array("trq"); + auto *cvcm = get_array("vcm"); EXPECT_NEAR(cang[0][0], -0.01906982, EPSILON); EXPECT_NEAR(cang[0][1], -0.02814532, EPSILON); EXPECT_NEAR(cang[0][2], -0.03357393, EPSILON); @@ -329,7 +329,7 @@ TEST_F(ComputeChunkTest, ChunkTIP4PComputes) command("fix hist1 all ave/time 1 1 1 c_dip[*] mode vector"); command("run 0 post no"); END_HIDE_OUTPUT(); - auto cdip = get_array("dip"); + auto *cdip = get_array("dip"); EXPECT_NEAR(cdip[0][3], 0.35912150, EPSILON); EXPECT_NEAR(cdip[1][3], 0.68453713, EPSILON); EXPECT_NEAR(cdip[2][3], 0.50272643, EPSILON); @@ -358,11 +358,11 @@ TEST_F(ComputeChunkTest, ChunkSpreadGlobal) const int natoms = lammps_get_natoms(lmp); - auto cgyr = get_vector("gyr"); - auto cspr = get_peratom("spr"); - auto cglb = get_peratom("glb"); - auto codd = get_peratom("odd"); - auto ctag = get_peratom("tags"); + auto *cgyr = get_vector("gyr"); + auto *cspr = get_peratom("spr"); + auto *cglb = get_peratom("glb"); + auto *codd = get_peratom("odd"); + auto *ctag = get_peratom("tags"); for (int i = 0; i < natoms; ++i) { EXPECT_EQ(cspr[i], cgyr[chunkmol[(int)ctag[i]] - 1]); @@ -389,8 +389,8 @@ TEST_F(ComputeChunkTest, ChunkReduce) const int nchunks = get_scalar("mols"); - auto cprp = get_vector("prp"); - auto cred = get_vector("red"); + auto *cprp = get_vector("prp"); + auto *cred = get_vector("red"); for (int i = 0; i < nchunks; ++i) EXPECT_EQ(cprp[i], cred[i]); diff --git a/unittest/commands/test_compute_global.cpp b/unittest/commands/test_compute_global.cpp index d3d883a73e..282d1641bf 100644 --- a/unittest/commands/test_compute_global.cpp +++ b/unittest/commands/test_compute_global.cpp @@ -103,9 +103,9 @@ TEST_F(ComputeGlobalTest, Energy) EXPECT_NEAR(get_scalar("pr1"), 1956948.4735454607, 0.000000005); EXPECT_NEAR(get_scalar("pr2"), 1956916.7725807722, 0.000000005); EXPECT_DOUBLE_EQ(get_scalar("pr3"), 0.0); - auto pr1 = get_vector("pr1"); - auto pr2 = get_vector("pr2"); - auto pr3 = get_vector("pr3"); + auto *pr1 = get_vector("pr1"); + auto *pr2 = get_vector("pr2"); + auto *pr3 = get_vector("pr3"); EXPECT_NEAR(pr1[0], 2150600.9207200543, 0.000000005); EXPECT_NEAR(pr1[1], 1466949.7512112649, 0.000000005); EXPECT_NEAR(pr1[2], 2253294.7487050635, 0.000000005); @@ -127,7 +127,7 @@ TEST_F(ComputeGlobalTest, Energy) if (has_tally) { EXPECT_NEAR(get_scalar("pe4"), 15425.840923850392, 0.000000005); - auto pe5 = get_vector("pe5"); + auto *pe5 = get_vector("pe5"); EXPECT_NEAR(pe5[0], 23803.966677151559, 0.000000005); EXPECT_NEAR(pe5[1], -94.210004432380643, 0.000000005); EXPECT_NEAR(pe5[2], 115.58040355478101, 0.000000005); @@ -177,12 +177,12 @@ TEST_F(ComputeGlobalTest, Geometry) command("run 0 post no"); END_HIDE_OUTPUT(); - auto com1 = get_vector("com1"); - auto com2 = get_vector("com2"); - auto mu1 = get_vector("mu1"); - auto mu2 = get_vector("mu2"); - auto rg1 = get_vector("rg1"); - auto rg2 = get_vector("rg2"); + auto *com1 = get_vector("com1"); + auto *com2 = get_vector("com2"); + auto *mu1 = get_vector("mu1"); + auto *mu2 = get_vector("mu2"); + auto *rg1 = get_vector("rg1"); + auto *rg2 = get_vector("rg2"); EXPECT_NEAR(com1[0], 1.4300952724948282, 0.0000000005); EXPECT_NEAR(com1[1], -0.29759806705328351, 0.0000000005); @@ -215,10 +215,10 @@ TEST_F(ComputeGlobalTest, Geometry) EXPECT_NEAR(rg2[4], -5.0315240817290841, 0.0000000005); EXPECT_NEAR(rg2[5], 1.1103378503822141, 0.0000000005); if (has_extra) { - auto mom1 = get_vector("mom1"); - auto mom2 = get_vector("mom2"); - auto mop1 = get_vector("mop1"); - auto mop2 = get_array("mop2"); + auto *mom1 = get_vector("mom1"); + auto *mom2 = get_vector("mom2"); + auto *mop1 = get_vector("mop1"); + auto *mop2 = get_array("mop2"); EXPECT_DOUBLE_EQ(mom1[0], 0.0054219056685341164); EXPECT_DOUBLE_EQ(mom1[1], -0.054897225112275558); EXPECT_DOUBLE_EQ(mom1[2], 0.059097392692385661); @@ -263,11 +263,11 @@ TEST_F(ComputeGlobalTest, Reduction) command("run 0 post no"); END_HIDE_OUTPUT(); - auto min = get_vector("min"); - auto max = get_vector("max"); - auto sum = get_vector("sum"); - auto ave = get_vector("ave"); - auto rep = get_vector("rep"); + auto *min = get_vector("min"); + auto *max = get_vector("max"); + auto *sum = get_vector("sum"); + auto *ave = get_vector("ave"); + auto *rep = get_vector("rep"); EXPECT_DOUBLE_EQ(get_scalar("chg"), 0.51000000000000001); @@ -318,13 +318,13 @@ TEST_F(ComputeGlobalTest, Counts) command("run 0 post no"); END_HIDE_OUTPUT(); - auto tsum = get_vector("tsum"); - auto tcnt = get_vector("tcnt"); - auto bcnt = get_vector("bcnt"); - auto bbrk = get_scalar("bcnt"); - auto acnt = get_vector("acnt"); - auto dcnt = get_vector("dcnt"); - auto icnt = get_vector("icnt"); + auto *tsum = get_vector("tsum"); + auto *tcnt = get_vector("tcnt"); + auto *bcnt = get_vector("bcnt"); + auto bbrk = get_scalar("bcnt"); + auto *acnt = get_vector("acnt"); + auto *dcnt = get_vector("dcnt"); + auto *icnt = get_vector("icnt"); EXPECT_DOUBLE_EQ(tsum[0], tcnt[0]); EXPECT_DOUBLE_EQ(tsum[1], tcnt[1]); diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp index 7f0a054c40..efeb00f685 100644 --- a/unittest/commands/test_groups.cpp +++ b/unittest/commands/test_groups.cpp @@ -341,9 +341,9 @@ TEST_F(GroupTest, VariableFunctions) int three = group->find("three"); int four = group->find("four"); - auto right = domain->get_region_by_id("right"); - auto left = domain->get_region_by_id("left"); - auto top = domain->get_region_by_id("top"); + auto *right = domain->get_region_by_id("right"); + auto *left = domain->get_region_by_id("left"); + auto *top = domain->get_region_by_id("top"); EXPECT_EQ(group->count_all(), 64); EXPECT_EQ(group->count(one), 16); diff --git a/unittest/commands/test_labelmap.cpp b/unittest/commands/test_labelmap.cpp index ebdab08ad3..f570facbe8 100644 --- a/unittest/commands/test_labelmap.cpp +++ b/unittest/commands/test_labelmap.cpp @@ -106,7 +106,7 @@ TEST_F(LabelMapTest, Atoms) EXPECT_EQ(utils::expand_type(FLERR, "**", Atom::ATOM, lmp), nullptr); EXPECT_EQ(utils::expand_type(FLERR, "1*2*", Atom::ATOM, lmp), nullptr); - auto expanded = utils::expand_type(FLERR, "C1", Atom::ATOM, lmp); + auto *expanded = utils::expand_type(FLERR, "C1", Atom::ATOM, lmp); EXPECT_THAT(expanded, StrEq("1")); delete[] expanded; expanded = utils::expand_type(FLERR, "O#", Atom::ATOM, lmp); @@ -268,7 +268,7 @@ TEST_F(LabelMapTest, Topology) EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::BOND), -1); platform::unlink("labelmap_topology.inc"); - auto expanded = utils::expand_type(FLERR, "N2'", Atom::ATOM, lmp); + auto *expanded = utils::expand_type(FLERR, "N2'", Atom::ATOM, lmp); EXPECT_THAT(expanded, StrEq("2")); delete[] expanded; expanded = utils::expand_type(FLERR, "[C1][C1]", Atom::BOND, lmp); diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp index 6eac1f45df..a76ec3ca1a 100644 --- a/unittest/commands/test_lattice_region.cpp +++ b/unittest/commands/test_lattice_region.cpp @@ -54,7 +54,7 @@ TEST_F(LatticeRegionTest, lattice_none) BEGIN_HIDE_OUTPUT(); command("lattice none 2.0"); END_HIDE_OUTPUT(); - auto lattice = lmp->domain->lattice; + auto *lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::NONE); ASSERT_EQ(lattice->xlattice, 2.0); ASSERT_EQ(lattice->ylattice, 2.0); @@ -84,7 +84,7 @@ TEST_F(LatticeRegionTest, lattice_sc) auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Lattice spacing in x,y,z = 1.5.* 2.* 3.*")); - auto lattice = lmp->domain->lattice; + auto *lattice = lmp->domain->lattice; ASSERT_EQ(lattice->xlattice, 1.5); ASSERT_EQ(lattice->ylattice, 2.0); ASSERT_EQ(lattice->zlattice, 3.0); @@ -152,7 +152,7 @@ TEST_F(LatticeRegionTest, lattice_bcc) BEGIN_HIDE_OUTPUT(); command("lattice bcc 4.2 orient x 1 1 0 orient y -1 1 0"); END_HIDE_OUTPUT(); - auto lattice = lmp->domain->lattice; + auto *lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::BCC); ASSERT_DOUBLE_EQ(lattice->xlattice, sqrt(2.0) * 4.2); ASSERT_DOUBLE_EQ(lattice->ylattice, sqrt(2.0) * 4.2); @@ -177,7 +177,7 @@ TEST_F(LatticeRegionTest, lattice_fcc) BEGIN_HIDE_OUTPUT(); command("lattice fcc 3.5 origin 0.5 0.5 0.5"); END_HIDE_OUTPUT(); - auto lattice = lmp->domain->lattice; + auto *lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::FCC); ASSERT_DOUBLE_EQ(lattice->xlattice, 3.5); ASSERT_DOUBLE_EQ(lattice->ylattice, 3.5); @@ -215,7 +215,7 @@ TEST_F(LatticeRegionTest, lattice_hcp) BEGIN_HIDE_OUTPUT(); command("lattice hcp 3.0 orient z 0 0 1"); END_HIDE_OUTPUT(); - auto lattice = lmp->domain->lattice; + auto *lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::HCP); ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0); ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0 * sqrt(3.0)); @@ -259,7 +259,7 @@ TEST_F(LatticeRegionTest, lattice_diamond) BEGIN_HIDE_OUTPUT(); command("lattice diamond 4.1 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1"); END_HIDE_OUTPUT(); - auto lattice = lmp->domain->lattice; + auto *lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::DIAMOND); ASSERT_DOUBLE_EQ(lattice->xlattice, 6.6952719636073539); ASSERT_DOUBLE_EQ(lattice->ylattice, 5.7982756057296889); @@ -312,7 +312,7 @@ TEST_F(LatticeRegionTest, lattice_sq) command("dimension 2"); command("lattice sq 3.0"); END_HIDE_OUTPUT(); - auto lattice = lmp->domain->lattice; + auto *lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::SQ); ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0); ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0); @@ -338,7 +338,7 @@ TEST_F(LatticeRegionTest, lattice_sq2) command("dimension 2"); command("lattice sq2 2.0"); END_HIDE_OUTPUT(); - auto lattice = lmp->domain->lattice; + auto *lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::SQ2); ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0); ASSERT_DOUBLE_EQ(lattice->ylattice, 2.0); @@ -364,7 +364,7 @@ TEST_F(LatticeRegionTest, lattice_hex) command("dimension 2"); command("lattice hex 2.0"); END_HIDE_OUTPUT(); - auto lattice = lmp->domain->lattice; + auto *lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::HEX); ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0); ASSERT_DOUBLE_EQ(lattice->ylattice, 3.4641016151377544); @@ -414,7 +414,7 @@ TEST_F(LatticeRegionTest, lattice_custom) "basis $t 0.0 0.125 " "basis $f 0.5 0.125 "); END_HIDE_OUTPUT(); - auto lattice = lmp->domain->lattice; + auto *lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::CUSTOM); ASSERT_DOUBLE_EQ(lattice->xlattice, 4.34); ASSERT_DOUBLE_EQ(lattice->ylattice, 4.34 * sqrt(3.0)); @@ -499,7 +499,7 @@ TEST_F(LatticeRegionTest, region_block_lattice) END_HIDE_OUTPUT(); ASSERT_EQ(lmp->domain->triclinic, 0); - auto x = lmp->atom->x; + auto *x = lmp->atom->x; ASSERT_EQ(lmp->atom->natoms, 8); ASSERT_DOUBLE_EQ(x[0][0], 0.0); ASSERT_DOUBLE_EQ(x[0][1], 0.0); @@ -525,7 +525,7 @@ TEST_F(LatticeRegionTest, region_block_box) END_HIDE_OUTPUT(); ASSERT_EQ(lmp->domain->triclinic, 0); - auto x = lmp->atom->x; + auto *x = lmp->atom->x; ASSERT_EQ(lmp->atom->natoms, 1); ASSERT_DOUBLE_EQ(x[0][0], 1.125); ASSERT_DOUBLE_EQ(x[0][1], 1.125); diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp index 370799afea..e74637e17c 100644 --- a/unittest/commands/test_regions.cpp +++ b/unittest/commands/test_regions.cpp @@ -80,7 +80,7 @@ TEST_F(RegionTest, NoBox) list = domain->get_region_list(); EXPECT_EQ(list.size(), 9); - auto reg = domain->get_region_by_id("reg1"); + auto *reg = domain->get_region_by_id("reg1"); EXPECT_EQ(reg->interior, 1); EXPECT_EQ(reg->scaleflag, 1); EXPECT_EQ(reg->bboxflag, 1); @@ -231,17 +231,17 @@ TEST_F(RegionTest, Counts) command("region reg10 prism 0 5 0 5 -5 5 0.0 0.0 0.0"); // same as block END_HIDE_OUTPUT(); - auto x = atom->x; - auto reg1 = domain->get_region_by_id("reg1"); - auto reg2 = domain->get_region_by_id("reg2"); - auto reg3 = domain->get_region_by_id("reg3"); - auto reg4 = domain->get_region_by_id("reg4"); - auto reg5 = domain->get_region_by_id("reg5"); - auto reg6 = domain->get_region_by_id("reg6"); - auto reg7 = domain->get_region_by_id("reg7"); - auto reg8 = domain->get_region_by_id("reg8"); - auto reg9 = domain->get_region_by_id("reg9"); - auto reg10 = domain->get_region_by_id("reg10"); + auto *x = atom->x; + auto *reg1 = domain->get_region_by_id("reg1"); + auto *reg2 = domain->get_region_by_id("reg2"); + auto *reg3 = domain->get_region_by_id("reg3"); + auto *reg4 = domain->get_region_by_id("reg4"); + auto *reg5 = domain->get_region_by_id("reg5"); + auto *reg6 = domain->get_region_by_id("reg6"); + auto *reg7 = domain->get_region_by_id("reg7"); + auto *reg8 = domain->get_region_by_id("reg8"); + auto *reg9 = domain->get_region_by_id("reg9"); + auto *reg10 = domain->get_region_by_id("reg10"); int count1, count2, count3, count4, count5, count6, count7, count8, count9, count10; count1 = count2 = count3 = count4 = count5 = count6 = count7 = count8 = count9 = count10 = 0; reg1->prematch(); diff --git a/unittest/commands/test_reset_atoms.cpp b/unittest/commands/test_reset_atoms.cpp index d09a60c886..9054333332 100644 --- a/unittest/commands/test_reset_atoms.cpp +++ b/unittest/commands/test_reset_atoms.cpp @@ -56,7 +56,7 @@ TEST_F(ResetAtomsIDTest, MolIDAll) { if (lmp->atom->natoms == 0) GTEST_SKIP(); - auto molid = lmp->atom->molecule; + auto *molid = lmp->atom->molecule; ASSERT_EQ(molid[GETIDX(1)], 1); ASSERT_EQ(molid[GETIDX(2)], 1); ASSERT_EQ(molid[GETIDX(3)], 1); @@ -128,7 +128,7 @@ TEST_F(ResetAtomsIDTest, DeletePlusAtomID) { if (lmp->atom->natoms == 0) GTEST_SKIP(); - auto molid = lmp->atom->molecule; + auto *molid = lmp->atom->molecule; // delete two water molecules BEGIN_HIDE_OUTPUT(); @@ -206,7 +206,7 @@ TEST_F(ResetAtomsIDTest, PartialOffset) { if (lmp->atom->natoms == 0) GTEST_SKIP(); - auto molid = lmp->atom->molecule; + auto *molid = lmp->atom->molecule; // delete two water molecules BEGIN_HIDE_OUTPUT(); @@ -286,7 +286,7 @@ TEST_F(ResetAtomsIDTest, DeleteAdd) { if (lmp->atom->natoms == 0) GTEST_SKIP(); - auto molid = lmp->atom->molecule; + auto *molid = lmp->atom->molecule; // delete two water molecules BEGIN_HIDE_OUTPUT(); @@ -445,12 +445,12 @@ TEST_F(ResetAtomsIDTest, TopologyData) ASSERT_EQ(lmp->atom->natoms, 23); ASSERT_EQ(lmp->atom->map_tag_max, 26); - auto num_bond = lmp->atom->num_bond; - auto num_angle = lmp->atom->num_angle; - auto bond_atom = lmp->atom->bond_atom; - auto angle_atom1 = lmp->atom->angle_atom1; - auto angle_atom2 = lmp->atom->angle_atom2; - auto angle_atom3 = lmp->atom->angle_atom3; + auto *num_bond = lmp->atom->num_bond; + auto *num_angle = lmp->atom->num_angle; + auto *bond_atom = lmp->atom->bond_atom; + auto *angle_atom1 = lmp->atom->angle_atom1; + auto *angle_atom2 = lmp->atom->angle_atom2; + auto *angle_atom3 = lmp->atom->angle_atom3; ASSERT_EQ(num_bond[GETIDX(1)], 2); ASSERT_EQ(bond_atom[GETIDX(1)][0], 2); ASSERT_EQ(bond_atom[GETIDX(1)][1], 3); diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp index 36b86b3526..c306ea4739 100644 --- a/unittest/commands/test_set_property.cpp +++ b/unittest/commands/test_set_property.cpp @@ -85,7 +85,7 @@ TEST_F(SetTest, NoBoxNoAtoms) command("create_atoms 1 single 0.5 0.5 0.5"); command("compute 0 all property/atom proc"); END_HIDE_OUTPUT(); - auto compute = lmp->modify->get_compute_by_id("0"); + auto *compute = lmp->modify->get_compute_by_id("0"); compute->compute_peratom(); ASSERT_EQ(compute->vector_atom[0], 0); @@ -119,7 +119,7 @@ TEST_F(SetTest, StylesTypes) command("compute 1 all property/atom id type mol"); END_HIDE_OUTPUT(); - auto compute = lmp->modify->get_compute_by_id("1"); + auto *compute = lmp->modify->get_compute_by_id("1"); ASSERT_NE(compute, nullptr); compute->compute_peratom(); @@ -409,7 +409,7 @@ TEST_F(SetTest, EffPackage) command("compute 2 all property/atom espin eradius"); END_HIDE_OUTPUT(); - auto compute = lmp->modify->get_compute_by_id("2"); + auto *compute = lmp->modify->get_compute_by_id("2"); ASSERT_NE(compute, nullptr); compute->compute_peratom(); diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp index 1aa13ecf49..8f2f4ba9d9 100644 --- a/unittest/commands/test_variables.cpp +++ b/unittest/commands/test_variables.cpp @@ -157,6 +157,7 @@ TEST_F(VariableTest, CreateDelete) ASSERT_THAT(variable->retrieve("three"), StrEq("four")); ASSERT_THAT(variable->retrieve("four2"), StrEq("2")); ASSERT_THAT(variable->retrieve("five1"), StrEq("001")); + ASSERT_THAT(variable->retrieve("five2"), StrEq("010")); ASSERT_THAT(variable->retrieve("seven"), StrEq(" 2.00")); ASSERT_THAT(variable->retrieve("ten"), StrEq("1")); ASSERT_THAT(variable->retrieve("eight"), StrEq("")); @@ -388,8 +389,9 @@ TEST_F(VariableTest, Expressions) command("print \"${err2}\"");); TEST_FAILURE(".*ERROR on proc 0: Variable err3: Invalid power expression in variable formula.*", command("print \"${err3}\"");); - TEST_FAILURE(".*ERROR: Variable one: Mis-matched special function variable in variable formula.*", - command("print \"${isrt}\"");); + TEST_FAILURE( + ".*ERROR: Variable one: Mis-matched special function variable in variable formula.*", + command("print \"${isrt}\"");); TEST_FAILURE(".*ERROR: Variable vec4: index 11 exceeds vector size of 10.*", command("print \"${xxxl}\"");); } diff --git a/unittest/cplusplus/test_input_class.cpp b/unittest/cplusplus/test_input_class.cpp index 708d3f7cae..4061c0071c 100644 --- a/unittest/cplusplus/test_input_class.cpp +++ b/unittest/cplusplus/test_input_class.cpp @@ -22,9 +22,9 @@ protected: LAMMPS *lmp; Input_commands() { - const char * args[] = {"LAMMPS_test", nullptr}; - char ** argv = (char**)args; - int argc = 1; + const char *args[] = {"LAMMPS_test", nullptr}; + char **argv = (char **)args; + int argc = 1; int flag; MPI_Initialized(&flag); diff --git a/unittest/cplusplus/test_lammps_class.cpp b/unittest/cplusplus/test_lammps_class.cpp index 6f279fc96c..23d83c4ecb 100644 --- a/unittest/cplusplus/test_lammps_class.cpp +++ b/unittest/cplusplus/test_lammps_class.cpp @@ -21,9 +21,9 @@ protected: LAMMPS *lmp; LAMMPS_plain() : lmp(nullptr) { - const char * args[] = {"LAMMPS_test", nullptr}; - char ** argv = (char**)args; - int argc = 1; + const char *args[] = {"LAMMPS_test", nullptr}; + char **argv = (char **)args; + int argc = 1; int flag; MPI_Initialized(&flag); @@ -37,7 +37,7 @@ protected: LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-echo", "both", "-nocite"}; ::testing::internal::CaptureStdout(); - lmp = new LAMMPS(args, MPI_COMM_WORLD); + lmp = new LAMMPS(args, MPI_COMM_WORLD); std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_THAT(output, StartsWith("LAMMPS (")); } @@ -157,9 +157,9 @@ protected: LAMMPS *lmp; LAMMPS_omp() : lmp(nullptr) { - const char * args[] = {"LAMMPS_test", nullptr}; - char ** argv = (char**)args; - int argc = 1; + const char *args[] = {"LAMMPS_test", nullptr}; + char **argv = (char **)args; + int argc = 1; int flag; MPI_Initialized(&flag); @@ -238,9 +238,9 @@ protected: LAMMPS *lmp; LAMMPS_kokkos() : lmp(nullptr) { - const char * args[] = {"LAMMPS_test", nullptr}; - char ** argv = (char**)args; - int argc = 1; + const char *args[] = {"LAMMPS_test", nullptr}; + char **argv = (char **)args; + int argc = 1; int flag; MPI_Initialized(&flag); @@ -330,7 +330,7 @@ TEST(LAMMPS_init, OpenMP) LAMMPS::argv args = {"LAMMPS_init", "-in", "in.lammps_empty", "-log", "none", "-nocite"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = new LAMMPS(args, MPI_COMM_WORLD); + auto *lmp = new LAMMPS(args, MPI_COMM_WORLD); std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_THAT(output, ContainsRegex(".*using 2 OpenMP thread.*per MPI task.*")); @@ -361,7 +361,7 @@ TEST(LAMMPS_init, NoOpenMP) LAMMPS::argv args = {"LAMMPS_init", "-in", "in.lammps_class_noomp", "-log", "none", "-nocite"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = new LAMMPS(args, MPI_COMM_WORLD); + auto *lmp = new LAMMPS(args, MPI_COMM_WORLD); std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_THAT(output, ContainsRegex( ".*OMP_NUM_THREADS environment is not set.*Defaulting to 1 thread.*")); diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 010fabd6e2..bbacdd8f24 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -70,7 +70,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton // check if prerequisite styles are available Info *info = new Info(lmp); int nfail = 0; - for (auto &prerequisite : cfg.prerequisites) { + for (const auto &prerequisite : cfg.prerequisites) { std::string style = prerequisite.second; // this is a test for angle styles, so if the suffixed @@ -120,7 +120,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton command("variable input_dir index " + INPUT_FOLDER); - for (auto &pre_command : cfg.pre_commands) { + for (const auto &pre_command : cfg.pre_commands) { command(pre_command); } @@ -129,17 +129,18 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton command("angle_style " + cfg.angle_style); - for (auto &angle_coeff : cfg.angle_coeff) { + for (const auto &angle_coeff : cfg.angle_coeff) { command("angle_coeff " + angle_coeff); } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data"); + command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; @@ -175,12 +176,12 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg) } if ((cfg.angle_style.substr(0, 6) == "hybrid") || !lmp->force->angle->writedata) { - for (auto &angle_coeff : cfg.angle_coeff) { + for (const auto &angle_coeff : cfg.angle_coeff) { command("angle_coeff " + angle_coeff); } } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } @@ -203,7 +204,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) command("variable newton_bond delete"); command("variable newton_bond index on"); - for (auto &pre_command : cfg.pre_commands) { + for (const auto &pre_command : cfg.pre_commands) { command(pre_command); } @@ -213,10 +214,10 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file); parse_input_script(input_file); - for (auto &angle_coeff : cfg.angle_coeff) { + for (const auto &angle_coeff : cfg.angle_coeff) { command("angle_coeff " + angle_coeff); } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } command("run 0 post no"); @@ -233,7 +234,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; - for (auto &prerequisite : config.prerequisites) { + for (const auto &prerequisite : config.prerequisites) { std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; } return; @@ -252,7 +253,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // angle_coeff block.clear(); - for (auto &angle_coeff : config.angle_coeff) { + for (const auto &angle_coeff : config.angle_coeff) { block += angle_coeff + "\n"; } writer.emit_block("angle_coeff", block); @@ -276,14 +277,14 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit("init_energy", lmp->force->angle->energy); // init_stress - auto stress = lmp->force->angle->virial; + auto *stress = lmp->force->angle->virial; block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]); writer.emit_block("init_stress", block); // init_forces block.clear(); - auto f = lmp->atom->f; + auto *f = lmp->atom->f; for (int i = 1; i <= natoms; ++i) { const int j = lmp->atom->map(i); block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); @@ -344,7 +345,7 @@ TEST(AngleStyle, plain) double epsilon = test_config.epsilon; ErrorStats stats; - auto angle = lmp->force->angle; + auto *angle = lmp->force->angle; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon); @@ -462,7 +463,7 @@ TEST(AngleStyle, omp) double epsilon = 5.0 * test_config.epsilon; ErrorStats stats; - auto angle = lmp->force->angle; + auto *angle = lmp->force->angle; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, 10 * epsilon); @@ -745,9 +746,9 @@ TEST(AngleStyle, extract) GTEST_SKIP(); } - auto angle = lmp->force->angle; - void *ptr = nullptr; - int dim = 0; + auto *angle = lmp->force->angle; + void *ptr = nullptr; + int dim = 0; for (auto extract : test_config.extract) { ptr = angle->extract(extract.first.c_str(), dim); EXPECT_NE(ptr, nullptr); diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index 185d28089e..d2523ff51d 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -70,7 +70,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton // check if prerequisite styles are available Info *info = new Info(lmp); int nfail = 0; - for (auto &prerequisite : cfg.prerequisites) { + for (const auto &prerequisite : cfg.prerequisites) { std::string style = prerequisite.second; // this is a test for bond styles, so if the suffixed @@ -120,7 +120,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton command("variable input_dir index " + INPUT_FOLDER); - for (auto &pre_command : cfg.pre_commands) { + for (const auto &pre_command : cfg.pre_commands) { command(pre_command); } @@ -129,17 +129,18 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton command("bond_style " + cfg.bond_style); - for (auto &bond_coeff : cfg.bond_coeff) { + for (const auto &bond_coeff : cfg.bond_coeff) { command("bond_coeff " + bond_coeff); } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data nofix"); + command("write_data " + cfg.basename + ".data nofix pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; @@ -175,12 +176,12 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg) } if ((cfg.bond_style.substr(0, 6) == "hybrid") || !lmp->force->bond->writedata) { - for (auto &bond_coeff : cfg.bond_coeff) { + for (const auto &bond_coeff : cfg.bond_coeff) { command("bond_coeff " + bond_coeff); } } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } @@ -203,7 +204,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) command("variable newton_bond delete"); command("variable newton_bond index on"); - for (auto &pre_command : cfg.pre_commands) { + for (const auto &pre_command : cfg.pre_commands) { command(pre_command); } @@ -213,10 +214,10 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file); parse_input_script(input_file); - for (auto &bond_coeff : cfg.bond_coeff) { + for (const auto &bond_coeff : cfg.bond_coeff) { command("bond_coeff " + bond_coeff); } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } command("run 0 post no"); @@ -233,7 +234,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; - for (auto &prerequisite : config.prerequisites) { + for (const auto &prerequisite : config.prerequisites) { std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; } return; @@ -252,7 +253,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // bond_coeff block.clear(); - for (auto &bond_coeff : config.bond_coeff) { + for (const auto &bond_coeff : config.bond_coeff) { block += bond_coeff + "\n"; } writer.emit_block("bond_coeff", block); @@ -276,14 +277,14 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit("init_energy", lmp->force->bond->energy); // init_stress - auto stress = lmp->force->bond->virial; + auto *stress = lmp->force->bond->virial; block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]); writer.emit_block("init_stress", block); // init_forces block.clear(); - auto f = lmp->atom->f; + auto *f = lmp->atom->f; for (int i = 1; i <= natoms; ++i) { const int j = lmp->atom->map(i); block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); @@ -344,7 +345,7 @@ TEST(BondStyle, plain) double epsilon = test_config.epsilon; ErrorStats stats; - auto bond = lmp->force->bond; + auto *bond = lmp->force->bond; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", bond->virial, test_config.init_stress, epsilon); @@ -464,7 +465,7 @@ TEST(BondStyle, omp) double epsilon = 5.0 * test_config.epsilon; ErrorStats stats; - auto bond = lmp->force->bond; + auto *bond = lmp->force->bond; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", bond->virial, test_config.init_stress, 10 * epsilon); @@ -531,7 +532,6 @@ TEST(BondStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); }; - TEST(BondStyle, numdiff) { if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP(); @@ -651,7 +651,7 @@ TEST(BondStyle, single) command("pair_coeff * *"); command("bond_style " + test_config.bond_style); - auto bond = lmp->force->bond; + auto *bond = lmp->force->bond; for (auto &bond_coeff : test_config.bond_coeff) { command("bond_coeff " + bond_coeff); @@ -859,9 +859,9 @@ TEST(BondStyle, extract) GTEST_SKIP(); } - auto bond = lmp->force->bond; - void *ptr = nullptr; - int dim = 0; + auto *bond = lmp->force->bond; + void *ptr = nullptr; + int dim = 0; for (auto extract : test_config.extract) { ptr = bond->extract(extract.first.c_str(), dim); EXPECT_NE(ptr, nullptr); diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h index b284052d6d..09b32f54de 100644 --- a/unittest/force-styles/test_config.h +++ b/unittest/force-styles/test_config.h @@ -96,7 +96,7 @@ public: restart_vel.clear(); global_vector.clear(); } - TestConfig(const TestConfig &) = delete; + TestConfig(const TestConfig &) = delete; TestConfig &operator=(const TestConfig &) = delete; std::string tags_line() const diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h index 1af7589add..0427049bfc 100644 --- a/unittest/force-styles/test_config_reader.h +++ b/unittest/force-styles/test_config_reader.h @@ -22,8 +22,8 @@ class TestConfigReader : public YamlReader { public: TestConfigReader(TestConfig &config); - TestConfigReader() = delete; - const TestConfigReader & operator=(TestConfig &) = delete; + TestConfigReader() = delete; + const TestConfigReader &operator=(TestConfig &) = delete; void skip_tests(const yaml_event_t &event); void prerequisites(const yaml_event_t &event); diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index efc37b9e03..e6c34843c3 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -63,12 +63,12 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true) { - LAMMPS *lmp = new LAMMPS(args, MPI_COMM_WORLD); + auto *lmp = new LAMMPS(args, MPI_COMM_WORLD); // check if prerequisite styles are available Info *info = new Info(lmp); int nfail = 0; - for (auto &prerequisite : cfg.prerequisites) { + for (const auto &prerequisite : cfg.prerequisites) { std::string style = prerequisite.second; // this is a test for dihedral styles, so if the suffixed @@ -118,7 +118,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton command("variable input_dir index " + INPUT_FOLDER); - for (auto &pre_command : cfg.pre_commands) { + for (const auto &pre_command : cfg.pre_commands) { command(pre_command); } @@ -127,17 +127,18 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton command("dihedral_style " + cfg.dihedral_style); - for (auto &dihedral_coeff : cfg.dihedral_coeff) { + for (const auto &dihedral_coeff : cfg.dihedral_coeff) { command("dihedral_coeff " + dihedral_coeff); } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data"); + command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; @@ -173,12 +174,12 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg) } if ((cfg.dihedral_style.substr(0, 6) == "hybrid") || !lmp->force->dihedral->writedata) { - for (auto &dihedral_coeff : cfg.dihedral_coeff) { + for (const auto &dihedral_coeff : cfg.dihedral_coeff) { command("dihedral_coeff " + dihedral_coeff); } } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } @@ -201,7 +202,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) command("variable newton_bond delete"); command("variable newton_bond index on"); - for (auto &pre_command : cfg.pre_commands) { + for (const auto &pre_command : cfg.pre_commands) { command(pre_command); } @@ -220,10 +221,10 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file); parse_input_script(input_file); - for (auto &dihedral_coeff : cfg.dihedral_coeff) { + for (const auto &dihedral_coeff : cfg.dihedral_coeff) { command("dihedral_coeff " + dihedral_coeff); } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } command("run 0 post no"); @@ -240,7 +241,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; - for (auto &prerequisite : config.prerequisites) { + for (const auto &prerequisite : config.prerequisites) { std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; } return; @@ -259,7 +260,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // dihedral_coeff block.clear(); - for (auto &dihedral_coeff : config.dihedral_coeff) { + for (const auto &dihedral_coeff : config.dihedral_coeff) { block += dihedral_coeff + "\n"; } writer.emit_block("dihedral_coeff", block); @@ -277,14 +278,14 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit("init_energy", lmp->force->dihedral->energy); // init_stress - auto stress = lmp->force->dihedral->virial; + auto *stress = lmp->force->dihedral->virial; block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]); writer.emit_block("init_stress", block); // init_forces block.clear(); - auto f = lmp->atom->f; + auto *f = lmp->atom->f; for (int i = 1; i <= natoms; ++i) { const int j = lmp->atom->map(i); block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); @@ -345,7 +346,7 @@ TEST(DihedralStyle, plain) double epsilon = test_config.epsilon; ErrorStats stats; - auto dihedral = lmp->force->dihedral; + auto *dihedral = lmp->force->dihedral; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", dihedral->virial, test_config.init_stress, epsilon); @@ -465,7 +466,7 @@ TEST(DihedralStyle, omp) double epsilon = 5.0 * test_config.epsilon; ErrorStats stats; - auto dihedral = lmp->force->dihedral; + auto *dihedral = lmp->force->dihedral; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", dihedral->virial, test_config.init_stress, @@ -533,7 +534,6 @@ TEST(DihedralStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); }; - TEST(DihedralStyle, numdiff) { if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP(); diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 2d2c2fa0b8..ae1029a3d1 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -36,6 +36,7 @@ #include "pair.h" #include "platform.h" #include "universe.h" +#include "update.h" #include "utils.h" #include "variable.h" @@ -61,7 +62,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) delete lmp; } -LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_respa = false) +LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_respa = false) { LAMMPS *lmp; @@ -70,7 +71,7 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r // check if prerequisite styles are available Info *info = new Info(lmp); int nfail = 0; - for (auto &prerequisite : cfg.prerequisites) { + for (const auto &prerequisite : cfg.prerequisites) { std::string style = prerequisite.second; // this is a test for fix styles, so if the suffixed @@ -96,7 +97,7 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r }; command("variable input_dir index " + INPUT_FOLDER); - for (auto &pre_command : cfg.pre_commands) + for (const auto &pre_command : cfg.pre_commands) command(pre_command); std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file); @@ -127,7 +128,7 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r command("group solute molecule 1:2"); command("group solvent molecule 3:5"); - for (auto &post_command : cfg.post_commands) + for (const auto &post_command : cfg.post_commands) command(post_command); command("timestep 0.25"); @@ -157,9 +158,16 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use if (use_respa) command("run_style respa 2 1 bond 1 pair 2"); - for (auto &post_command : cfg.post_commands) + for (const auto &post_command : cfg.post_commands) command(post_command); + auto *ifix = lmp->modify->get_fix_by_id("test"); + if (ifix && !utils::strmatch(ifix->style, "^move")) { + // must be set to trigger calling Fix::reset_dt() with timestep + lmp->update->first_update = 1; + // test validity of Fix::reset_dt(). With run_style respa there may be segfaults + command("timestep 0.25"); + } command("thermo 2"); command("run 4 post no start 0 stop 8"); } @@ -170,7 +178,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) { // initialize system geometry LAMMPS::argv args = {"FixIntegrate", "-log", "none", "-echo", "screen", "-nocite"}; - LAMMPS *lmp = init_lammps(args, config); + LAMMPS *lmp = init_lammps(args, config); if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; @@ -190,40 +198,38 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // natoms writer.emit("natoms", natoms); - int ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + auto *ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { std::cerr << "ERROR: no fix defined with fix ID 'test'\n"; exit(1); } else { - Fix *fix = lmp->modify->fix[ifix]; - // run_stress, if enabled - if (fix->thermo_virial) { - auto stress = fix->virial; - block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", - stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]); + if (ifix->thermo_virial) { + auto *stress = ifix->virial; + block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", + stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]); writer.emit_block("run_stress", block); } // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); writer.emit("global_scalar", value); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; block = std::to_string(num); for (int i = 0; i < num; ++i) - block += fmt::format(" {}", fix->compute_vector(i)); + block += fmt::format(" {}", ifix->compute_vector(i)); writer.emit_block("global_vector", block); } } // run_pos block.clear(); - auto x = lmp->atom->x; + auto *x = lmp->atom->x; for (int i = 1; i <= natoms; ++i) { const int j = lmp->atom->map(i); block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, x[j][0], x[j][1], x[j][2]); @@ -232,7 +238,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // run_vel block.clear(); - auto v = lmp->atom->v; + auto *v = lmp->atom->v; for (int i = 1; i <= natoms; ++i) { const int j = lmp->atom->map(i); block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, v[j][0], v[j][1], v[j][2]); @@ -283,37 +289,36 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon); - int ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + auto *ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (normal run, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } // check t_target for thermostats - int dim = -1; - double *ptr = (double *)fix->extract("t_target", dim); + int dim = -1; + auto *ptr = (double *)ifix->extract("t_target", dim); if ((ptr != nullptr) && (dim == 0)) { int ivar = lmp->input->variable->find("t_target"); if (ivar >= 0) { @@ -333,31 +338,30 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (restart, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } if (print_stats && stats.has_data()) @@ -372,31 +376,30 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (rmass, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } if (print_stats && stats.has_data()) @@ -406,9 +409,9 @@ TEST(FixTimestep, plain) // rigid fixes need work to test properly with r-RESPA. // fix nve/limit cannot work with r-RESPA - ifix = lmp->modify->find_fix("test"); - if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && - !utils::strmatch(lmp->modify->fix[ifix]->style, "^nve/limit")) { + ifix = lmp->modify->get_fix_by_id("test"); + if (ifix && !utils::strmatch(ifix->style, "^rigid") && + !utils::strmatch(ifix->style, "^nve/limit")) { if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); if (!verbose) ::testing::internal::GetCapturedStdout(); @@ -424,31 +427,30 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, - 1000 * epsilon); + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (normal run, respa)", ifix->virial, + test_config.run_stress, 1000 * epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), 10 * epsilon); } if (print_stats && stats.has_data()) @@ -462,31 +464,30 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (restart, respa)", ifix->virial, test_config.run_stress, 1000 * epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), 10 * epsilon); } if (print_stats && stats.has_data()) @@ -501,31 +502,30 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (rmass, respa)", ifix->virial, test_config.run_stress, 1000 * epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), 10 * epsilon); } if (print_stats && stats.has_data()) @@ -551,7 +551,6 @@ TEST(FixTimestep, omp) LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite", "-pk", "omp", "4", "-sf", "omp"}; - ::testing::internal::CaptureStdout(); LAMMPS *lmp = init_lammps(args, test_config); std::string output = ::testing::internal::GetCapturedStdout(); @@ -584,37 +583,36 @@ TEST(FixTimestep, omp) EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon); - int ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + auto *ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (normal run, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } // check t_target for thermostats - int dim = -1; - double *ptr = (double *)fix->extract("t_target", dim); + int dim = -1; + auto *ptr = (double *)ifix->extract("t_target", dim); if ((ptr != nullptr) && (dim == 0)) { int ivar = lmp->input->variable->find("t_target"); if (ivar >= 0) { @@ -634,31 +632,30 @@ TEST(FixTimestep, omp) EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (restart, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } if (print_stats && stats.has_data()) @@ -673,31 +670,30 @@ TEST(FixTimestep, omp) EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (rmass, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } if (print_stats && stats.has_data()) @@ -707,8 +703,8 @@ TEST(FixTimestep, omp) // rigid fixes need work to test properly with r-RESPA, // also, torque is not supported by respa/omp - ifix = lmp->modify->find_fix("test"); - if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && !lmp->atom->torque) { + ifix = lmp->modify->get_fix_by_id("test"); + if (ifix && !utils::strmatch(ifix->style, "^rigid") && !lmp->atom->torque) { if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); @@ -725,31 +721,30 @@ TEST(FixTimestep, omp) EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, - 1000 * epsilon); + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (normal run, respa)", ifix->virial, + test_config.run_stress, 1000 * epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), 10 * epsilon); } if (print_stats && stats.has_data()) @@ -763,31 +758,30 @@ TEST(FixTimestep, omp) EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (restart, respa)", ifix->virial, test_config.run_stress, 1000 * epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), 10 * epsilon); } if (print_stats && stats.has_data()) @@ -802,31 +796,30 @@ TEST(FixTimestep, omp) EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (rmass, respa)", ifix->virial, test_config.run_stress, 1000 * epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), 10 * epsilon); } if (print_stats && stats.has_data()) diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index ba3618d3dc..59028fb1ff 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -70,7 +70,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton // check if prerequisite styles are available Info *info = new Info(lmp); int nfail = 0; - for (auto &prerequisite : cfg.prerequisites) { + for (const auto &prerequisite : cfg.prerequisites) { std::string style = prerequisite.second; // this is a test for improper styles, so if the suffixed @@ -120,7 +120,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton command("variable input_dir index " + INPUT_FOLDER); - for (auto &pre_command : cfg.pre_commands) { + for (const auto &pre_command : cfg.pre_commands) { command(pre_command); } @@ -129,17 +129,18 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton command("improper_style " + cfg.improper_style); - for (auto &improper_coeff : cfg.improper_coeff) { + for (const auto &improper_coeff : cfg.improper_coeff) { command("improper_coeff " + improper_coeff); } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data"); + command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; @@ -175,12 +176,12 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg) } if ((cfg.improper_style.substr(0, 6) == "hybrid") || !lmp->force->improper->writedata) { - for (auto &improper_coeff : cfg.improper_coeff) { + for (const auto &improper_coeff : cfg.improper_coeff) { command("improper_coeff " + improper_coeff); } } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } @@ -203,7 +204,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) command("variable newton_bond delete"); command("variable newton_bond index on"); - for (auto &pre_command : cfg.pre_commands) { + for (const auto &pre_command : cfg.pre_commands) { command(pre_command); } @@ -213,10 +214,10 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file); parse_input_script(input_file); - for (auto &improper_coeff : cfg.improper_coeff) { + for (const auto &improper_coeff : cfg.improper_coeff) { command("improper_coeff " + improper_coeff); } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } command("run 0 post no"); @@ -233,7 +234,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; - for (auto &prerequisite : config.prerequisites) { + for (const auto &prerequisite : config.prerequisites) { std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; } return; @@ -252,7 +253,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // improper_coeff block.clear(); - for (auto &improper_coeff : config.improper_coeff) { + for (const auto &improper_coeff : config.improper_coeff) { block += improper_coeff + "\n"; } writer.emit_block("improper_coeff", block); @@ -270,14 +271,14 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit("init_energy", lmp->force->improper->energy); // init_stress - auto stress = lmp->force->improper->virial; + auto *stress = lmp->force->improper->virial; block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]); writer.emit_block("init_stress", block); // init_forces block.clear(); - auto f = lmp->atom->f; + auto *f = lmp->atom->f; for (int i = 1; i <= natoms; ++i) { const int j = lmp->atom->map(i); block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); @@ -338,7 +339,7 @@ TEST(ImproperStyle, plain) double epsilon = test_config.epsilon; ErrorStats stats; - auto improper = lmp->force->improper; + auto *improper = lmp->force->improper; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress, epsilon); @@ -458,7 +459,7 @@ TEST(ImproperStyle, omp) double epsilon = 5.0 * test_config.epsilon; ErrorStats stats; - auto improper = lmp->force->improper; + auto *improper = lmp->force->improper; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress, diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp index 1cf428eee4..da2574a037 100644 --- a/unittest/force-styles/test_main.cpp +++ b/unittest/force-styles/test_main.cpp @@ -130,7 +130,7 @@ void write_yaml_header(YamlWriter *writer, TestConfig *cfg, const char *version) // skip tests block.clear(); - for (auto &skip : cfg->skip_tests) { + for (const auto &skip : cfg->skip_tests) { if (block.empty()) block = skip; else diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h index 36bcd7bdff..8199537c39 100644 --- a/unittest/force-styles/test_main.h +++ b/unittest/force-styles/test_main.h @@ -14,9 +14,9 @@ #ifndef TEST_MAIN_H #define TEST_MAIN_H -#include "test_config.h" -#include "lammps.h" #include "atom.h" +#include "lammps.h" +#include "test_config.h" #include #include @@ -37,9 +37,13 @@ void write_yaml_header(class YamlWriter *writer, TestConfig *cfg, const char *ve EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps); \ } while (0); -void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & expected_stress, double epsilon); -void EXPECT_FORCES(const std::string & name, LAMMPS_NS::Atom * atom, const std::vector & f_ref, double epsilon); -void EXPECT_POSITIONS(const std::string & name, LAMMPS_NS::Atom * atom, const std::vector & x_ref, double epsilon); -void EXPECT_VELOCITIES(const std::string & name, LAMMPS_NS::Atom * atom, const std::vector & v_ref, double epsilon); +void EXPECT_STRESS(const std::string &name, double *stress, const stress_t &expected_stress, + double epsilon); +void EXPECT_FORCES(const std::string &name, LAMMPS_NS::Atom *atom, + const std::vector &f_ref, double epsilon); +void EXPECT_POSITIONS(const std::string &name, LAMMPS_NS::Atom *atom, + const std::vector &x_ref, double epsilon); +void EXPECT_VELOCITIES(const std::string &name, LAMMPS_NS::Atom *atom, + const std::vector &v_ref, double epsilon); #endif diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index 9db9c7ac8b..884d802aa5 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -71,7 +71,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton // check if prerequisite styles are available Info *info = new Info(lmp); int nfail = 0; - for (auto &prerequisite : cfg.prerequisites) { + for (const auto &prerequisite : cfg.prerequisites) { std::string style = prerequisite.second; // this is a test for pair styles, so if the suffixed @@ -122,7 +122,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton command("variable input_dir index " + INPUT_FOLDER); - for (auto &pre_command : cfg.pre_commands) { + for (const auto &pre_command : cfg.pre_commands) { command(pre_command); } @@ -131,7 +131,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton command("pair_style " + cfg.pair_style); - for (auto &pair_coeff : cfg.pair_coeff) { + for (const auto &pair_coeff : cfg.pair_coeff) { command("pair_coeff " + pair_coeff); } @@ -142,7 +142,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton command("pair_modify table 0"); command("pair_modify table/disp 0"); - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } @@ -188,12 +188,12 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool nofdotr = false, bo command("pair_style " + cfg.pair_style); } if (!lmp->force->pair->restartinfo || !lmp->force->pair->writedata) { - for (auto &pair_coeff : cfg.pair_coeff) { + for (const auto &pair_coeff : cfg.pair_coeff) { command("pair_coeff " + pair_coeff); } } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } if (nofdotr) command("pair_modify nofdotr"); @@ -217,7 +217,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) command("variable newton_pair delete"); command("variable newton_pair index on"); - for (auto &pre_command : cfg.pre_commands) { + for (const auto &pre_command : cfg.pre_commands) { command(pre_command); } @@ -227,10 +227,10 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file); parse_input_script(input_file); - for (auto &pair_coeff : cfg.pair_coeff) { + for (const auto &pair_coeff : cfg.pair_coeff) { command("pair_coeff " + pair_coeff); } - for (auto &post_command : cfg.post_commands) { + for (const auto &post_command : cfg.post_commands) { command(post_command); } command("run 0 post no"); @@ -287,7 +287,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit("init_coul", lmp->force->pair->eng_coul); // init_stress - auto stress = lmp->force->pair->virial; + auto *stress = lmp->force->pair->virial; // avoid false positives on tiny stresses. force to zero instead. for (int i = 0; i < 6; ++i) if (fabs(stress[i]) < 1.0e-13) stress[i] = 0.0; @@ -297,7 +297,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // init_forces block.clear(); - auto f = lmp->atom->f; + auto *f = lmp->atom->f; for (int i = 1; i <= natoms; ++i) { const int j = lmp->atom->map(i); block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); @@ -367,7 +367,7 @@ TEST(PairStyle, plain) if (lmp->force->kspace && lmp->force->kspace->compute_flag) if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; #endif - auto pair = lmp->force->pair; + auto *pair = lmp->force->pair; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", pair->virial, test_config.init_stress, epsilon); @@ -547,7 +547,7 @@ TEST(PairStyle, omp) if (lmp->force->kspace && lmp->force->kspace->compute_flag) if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; #endif - auto pair = lmp->force->pair; + auto *pair = lmp->force->pair; ErrorStats stats; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); @@ -679,7 +679,7 @@ TEST(PairStyle, kokkos_omp) if (lmp->force->kspace && lmp->force->kspace->compute_flag) if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; #endif - auto pair = lmp->force->pair; + auto *pair = lmp->force->pair; ErrorStats stats; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); @@ -821,7 +821,7 @@ TEST(PairStyle, gpu) if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; #endif ErrorStats stats; - auto pair = lmp->force->pair; + auto *pair = lmp->force->pair; EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress, 10 * epsilon); @@ -902,7 +902,7 @@ TEST(PairStyle, intel) ASSERT_EQ(lmp->atom->natoms, nlocal); ErrorStats stats; - auto pair = lmp->force->pair; + auto *pair = lmp->force->pair; EXPECT_FORCES("init_forces", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress", pair->virial, test_config.init_stress, 10 * epsilon); @@ -973,7 +973,7 @@ TEST(PairStyle, opt) if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; #endif ErrorStats stats; - auto pair = lmp->force->pair; + auto *pair = lmp->force->pair; EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress", pair->virial, test_config.init_stress, 10 * epsilon); @@ -1284,7 +1284,7 @@ TEST(PairStyle, extract) GTEST_SKIP(); } - auto pair = lmp->force->pair; + auto *pair = lmp->force->pair; if (!pair->compute_flag) { std::cerr << "Pair style disabled" << std::endl; if (!verbose) ::testing::internal::CaptureStdout(); diff --git a/unittest/force-styles/tests/manybody-pair-pod.yaml b/unittest/force-styles/tests/manybody-pair-pod.yaml index a0820d97dd..5dcd79d3f8 100644 --- a/unittest/force-styles/tests/manybody-pair-pod.yaml +++ b/unittest/force-styles/tests/manybody-pair-pod.yaml @@ -1,8 +1,8 @@ --- -lammps_version: 3 Nov 2022 -date_generated: Thu Dec 1 23:18:00 2022 +lammps_version: 17 Apr 2024 +date_generated: Wed May 22 23:39:15 2024 epsilon: 5e-11 -skip_tests: +skip_tests: kokkos_omp prerequisites: ! | pair pod pre_commands: ! | @@ -15,142 +15,142 @@ pair_coeff: ! | * * Ta_param.pod Ta_coeff.pod Ta Ta Ta Ta Ta Ta Ta Ta extract: ! "" natoms: 64 -init_vdwl: -528.2910264879091 +init_vdwl: -410.2384867313104 init_coul: 0 init_stress: ! |2- - 8.3402602596264614e+00 2.0643446850903056e+00 1.5678421067854520e+01 -2.9333918215385154e+01 1.1525924506418683e+02 -1.5484432052782759e+00 + 4.9022269500032161e+02 4.9376448227589816e+02 5.3401476248646236e+02 -4.6634637000407110e+01 2.2048539348045341e+02 7.5348803918588310e+00 init_forces: ! |2 - 1 -2.3392393040434762e+00 6.6115449678096514e+00 6.3527759473517156e+00 - 2 -6.2200179688845711e+00 -2.3262609632188291e+00 -5.8808304295691327e+00 - 3 5.9926007198108278e-01 1.1403349257840218e+00 -9.4165026520447437e-01 - 4 -4.3700401366848958e+00 6.7048502738679057e+00 3.5634847031773593e+00 - 5 -1.7470266510830950e+00 -2.2743594271203493e+00 2.4630591043738376e-01 - 6 2.7662435046081360e+00 7.4528086029205447e+00 1.6339061500227601e+00 - 7 -2.9166253939568025e+00 -2.4536749402602376e+00 2.3182705383557933e+00 - 8 2.8946709981057628e-01 1.5909888405138495e+00 -2.1105547647724223e+00 - 9 -1.5405949554576286e+00 -6.1324586921740476e+00 -7.0213669939760557e+00 - 10 -1.5334402378809839e+00 -4.4115934928250260e+00 -6.0498836493599777e+00 - 11 8.1115391088463884e+00 -8.3763095375040244e+00 5.2840196513645203e+00 - 12 -1.4493449045465287e+01 -9.0119905221230852e+00 -9.1884252425735404e+00 - 13 -3.1435238028908983e+00 1.5461007451567864e+01 -1.0076469584259284e+00 - 14 -5.4205532111806916e+00 9.9326708251595193e+00 2.2979562969461060e+00 - 15 -1.0589399394041576e+01 9.6706823152119537e+00 -8.9048432574359762e+00 - 16 4.5379777179391692e+00 2.6753273724858251e+00 1.6728868669531220e+01 - 17 2.4231102065317467e+00 6.6764545944727640e+00 -1.0929016615111141e+01 - 18 1.9001246269761145e+00 -3.6109316050143847e-01 9.5729789832831536e+00 - 19 -4.4582683048316527e+00 -3.8337351622472888e+00 -2.3885319247539311e-01 - 20 -1.7234496227840264e+01 3.3880881715108195e+00 1.2553324705664071e+00 - 21 3.8327346102873112e+00 1.3689088998574568e+00 -6.7734781208496067e+00 - 22 -1.7001862101985854e+01 7.9556220149572905e+00 -1.1396344475647043e+01 - 23 2.9704272880493647e+00 5.6280520280509627e+00 4.4599373849291188e+00 - 24 5.1191743796738054e+00 5.2439635854557300e+00 6.9669903792262637e+00 - 25 3.1385438320794972e+00 1.5005115524258683e-01 3.5282799800496791e+00 - 26 -1.4971212625777275e+00 -1.5993407658221612e+00 4.4215766627169029e-02 - 27 5.8677239676274295e+00 -1.3937781993546274e+00 3.0680498990918013e+00 - 28 1.6650007215138052e+00 1.4050177349920281e+00 1.1885511993248887e+01 - 29 -8.9875167123509261e+00 8.8933864134358698e-01 -3.6241931326798387e+00 - 30 -3.4012728709189108e+00 5.3067868144126020e+00 -1.7059788210178979e+00 - 31 -1.6808177204782935e+00 3.6001199301353184e+00 -1.8965796755169291e+00 - 32 -8.4589813130988354e+00 1.4471022875060062e+00 -1.9000039702897311e+00 - 33 1.2004088752851128e+01 -7.6040571970971325e+00 8.9711523713098167e+00 - 34 -5.7853936051884869e-01 -5.5952766750718474e-01 1.8048877814027433e+00 - 35 1.7041340304224681e+00 -2.1620245429916412e+00 7.3832310666592491e+00 - 36 1.0759330410207228e+00 -5.2129028438242146e+00 -1.6618705041668638e+00 - 37 -4.3766428392731020e+00 6.0078246009400225e+00 -6.3940625140062162e+00 - 38 5.0631928812981353e-01 -1.9854379582110893e+00 -8.7394124979891918e-01 - 39 3.9645469430932123e+00 -4.0889983203207603e+00 -9.4674125279283405e+00 - 40 1.1408365247060711e+01 -4.9051255563902521e+00 -3.5203986381487034e+00 - 41 8.9930170478826255e-01 -2.9723940028022749e-01 -2.7822061438575032e+00 - 42 -8.2546434609765491e+00 -5.0786202506116558e+00 -3.1610980747309330e+00 - 43 1.7453841082299018e-01 -1.4317767182746747e+01 9.5388782303919595e-01 - 44 9.2833287607601704e+00 -1.0681022246160646e+01 6.1028355724777370e+00 - 45 -6.8974324969212919e-01 6.3655097649365064e+00 -8.9950272187335738e+00 - 46 -1.9136248882346150e+00 -4.0755806589261594e+00 1.1571248503615134e+01 - 47 6.3780001004629598e+00 5.1350413335416709e+00 2.8185819965629695e+00 - 48 2.3349283531253415e+00 2.1970268162712099e+00 1.6856734874305396e-01 - 49 -2.7493238702004135e+00 -1.1923367561779225e+01 -7.9142306720304925e+00 - 50 2.1137961711743793e+00 7.2552695007878203e+00 -3.0372809596181289e+00 - 51 -4.0124421354950526e+00 8.4837473611119112e+00 8.7141826644925846e+00 - 52 1.1814661298567525e+01 -1.2353995700415600e+01 1.3991622034448220e+01 - 53 5.1071497748726138e+00 7.9192961995549869e+00 3.0451616568663176e+00 - 54 5.7344562859078723e+00 -5.6931437492303356e+00 -4.8826542194642482e+00 - 55 7.3943947205193865e+00 -8.5087783592690300e+00 -9.0269109278555035e+00 - 56 -1.2364980298872756e+00 2.8110998820116406e+00 -5.9239020363740682e+00 - 57 6.7325527399301921e-01 -3.6874160252952128e+00 2.8091898013156175e-02 - 58 7.1394993630780750e+00 -4.6917597169219567e+00 3.7096580604620573e+00 - 59 7.1384731244518367e+00 4.5429051835770045e+00 -3.7696484765066689e+00 - 60 -2.7523129793377530e+00 -1.3097943737066757e+01 -7.8971319483098377e+00 - 61 -1.0075765403185517e+00 3.0273548833080430e+00 7.4229195890612620e-01 - 62 -7.4584126192112432e+00 6.1810894357594544e+00 -4.7073228253497668e+00 - 63 5.5714938235965326e+00 -7.2641750905285418e+00 -1.3520886322174430e-01 - 64 6.4220149841744343e+00 6.1375922336668411e+00 1.4507671903798933e+01 -run_vdwl: -528.4347251401716 + 1 -6.5309656460745176e+00 1.5136950705258570e+01 1.2830910711300305e+01 + 2 -1.2940507079967830e+01 -3.5631648591238543e+00 -1.0214881372571252e+01 + 3 1.1840607479263618e+00 7.8142238369613634e-02 1.3240303824011606e+00 + 4 -9.0461335840304820e+00 1.6421054745047698e+01 6.4222834402787807e+00 + 5 -4.4455346073705702e+00 -4.1219343948158027e+00 -5.5842666723140122e-01 + 6 3.2213927131196227e+00 1.1032802936344874e+01 3.0883816090681262e+00 + 7 -5.7205216568442898e+00 -6.8544078802481367e+00 5.2674515578636942e+00 + 8 6.0111554116682031e-01 3.4511519325170048e+00 -4.5941525646668211e+00 + 9 -1.4526139655777426e+00 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"" +input_file: in.manybody +pair_style: uf3 3 +pair_coeff: ! | + * * Nb.uf3 Nb Nb Nb Nb Nb Nb Nb Nb +extract: ! 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1.0062759048570287e+00 + 28 2.3730888896530073e+00 -1.9664779055036602e-01 1.0051483653476245e+00 + 29 -4.0524559526880868e+00 -7.5547871426945932e+00 4.6302307547994435e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml b/unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml new file mode 100644 index 0000000000..6bdf3b679d --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml @@ -0,0 +1,100 @@ +--- +lammps_version: 17 Apr 2024 +tags: +date_generated: Sun Jun 9 11:41:13 2024 +epsilon: 1e-13 +skip_tests: +prerequisites: ! | + atom full + pair lj/cut + pair hybrid/molecular +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify shift yes +input_file: in.fourmol +pair_style: hybrid/molecular lj/cut 8.0 lj/cut 8.0 +pair_coeff: ! | + 1 1 lj/cut 1 0.02 2.5 + 2 2 lj/cut 1 0.005 1.0 + 2 4 lj/cut 1 0.005 0.5 + 3 3 lj/cut 1 0.02 3.2 + 4 4 lj/cut 1 0.015 3.1 + 5 5 lj/cut 1 0.015 3.1 + 1 1 lj/cut 2 0.02 2.5 + 2 2 lj/cut 2 0.005 1.0 + 2 4 lj/cut 2 0.005 0.5 + 3 3 lj/cut 2 0.02 3.2 + 4 4 lj/cut 2 0.015 3.1 + 5 5 lj/cut 2 0.015 3.1 +extract: ! "" +natoms: 29 +init_vdwl: 749.2470096189497 +init_coul: 0 +init_stress: ! |2- + 2.1793857186503237e+03 2.1988957679770601e+03 4.6653994738862348e+03 -7.5956544622684351e+02 2.4751393539193327e+01 6.6652061873806679e+02 +init_forces: ! |2 + 1 -2.3333390274530565e+01 2.6994567613591136e+02 3.3272827850621587e+02 + 2 1.5828554630423909e+02 1.3025008843536872e+02 -1.8629682358915150e+02 + 3 -1.3528903744071786e+02 -3.8704313350789641e+02 -1.4568978426110147e+02 + 4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292400e+00 + 5 -2.5176757267276137e+00 -4.0521510680612876e+00 1.2152704057983799e+01 + 6 -8.3190665562047559e+02 9.6394165349388811e+02 1.1509101492424440e+03 + 7 5.8203416066164465e+01 -3.3609013622052356e+02 -1.7179626006587687e+03 + 8 1.4451392646293456e+02 -1.0927476052490437e+02 3.9990594285329479e+02 + 9 7.9156945283109025e+01 8.5273009784086469e+01 3.5032175698457496e+02 + 10 5.3118875219106917e+02 -6.1040990846582008e+02 -1.8355872692632028e+02 + 11 -2.3530157265571860e+00 -5.9077640075588906e+00 -9.6590723956614433e+00 + 12 1.7527155197359406e+01 1.0633119514682473e+01 -7.9254397903886158e+00 + 13 8.0986409580712841e+00 -3.2098088269317300e+00 -1.4896399871387667e-01 + 14 -3.3852721291218524e+00 6.8636181224987947e-01 -8.7507190862837803e+00 + 15 -2.0454999188607306e-01 8.4846165523012136e+00 3.0131615419840623e+00 + 16 4.6326331471561195e+02 -3.3087730492363477e+02 -1.1893030175606582e+03 + 17 -4.5334322060634048e+02 3.1554297967975305e+02 1.2058423415744451e+03 + 18 -1.8862629870158503e-02 -3.3402022492930034e-02 3.1000492146377390e-02 + 19 3.1843079948447594e-04 -2.3918628211596124e-04 1.7427252652160224e-03 + 20 -9.9760831169755002e-04 -1.0209184785886856e-03 3.6910973051849135e-04 + 21 -7.1566158640374354e+01 -8.1615716383825756e+01 2.2589571940670788e+02 + 22 -1.0808840769631149e+02 -2.6193799449067580e+01 -1.6957912849816358e+02 + 23 1.7964463850759611e+02 1.0782102722442450e+02 -5.6305812731665995e+01 + 24 3.6591423637378952e+01 -2.1181597497621908e+02 1.1218307103182993e+02 + 25 -1.4851496072162067e+02 2.3907129270267117e+01 -1.2485640694398953e+02 + 26 1.1191134671510581e+02 1.8789783424990625e+02 1.2650143102803206e+01 + 27 5.1810412832328005e+01 -2.2705468907750404e+02 9.0849153441059272e+01 + 28 -1.8041315533250560e+02 7.7534079082878250e+01 -1.2206962452216493e+02 + 29 1.2861063251415737e+02 1.4952718246094852e+02 3.1216040111076957e+01 +run_vdwl: 719.4532389988315 +run_coul: 0 +run_stress: ! |2- + 2.1330157554553725e+03 2.1547730555430494e+03 4.3976512412988704e+03 -7.3873325485023713e+02 4.1743707190785464e+01 6.2788040986774649e+02 +run_forces: ! |2 + 1 -2.0299419744961813e+01 2.6686193379336868e+02 3.2358785871037435e+02 + 2 1.5298617928501707e+02 1.2596516341411086e+02 -1.7961292655320207e+02 + 3 -1.3353630670276331e+02 -3.7923748676909099e+02 -1.4291839777232488e+02 + 4 -7.8374717836014449e+00 2.1276610789788282e+00 -5.5845014473593917e+00 + 5 -2.5014258629959465e+00 -4.0250131424457543e+00 1.2103512372172734e+01 + 6 -8.0681466162480240e+02 9.2165651041424792e+02 1.0270802401119468e+03 + 7 5.5780302775854636e+01 -3.1117544157318952e+02 -1.5746997989226002e+03 + 8 1.3452983973683914e+02 -1.0064660034658647e+02 3.8851792520911863e+02 + 9 7.6746213900459239e+01 8.2501469902247337e+01 3.3944351209160595e+02 + 10 5.2128033526109800e+02 -5.9920098832868109e+02 -1.8126029871233905e+02 + 11 -2.3573118088794365e+00 -5.8616944553482799e+00 -9.6049808813641686e+00 + 12 1.7503975897697526e+01 1.0626930302269722e+01 -8.0603160114673926e+00 + 13 8.0530313324242382e+00 -3.1756495175042607e+00 -1.4618315691984204e-01 + 14 -3.3416065166863160e+00 6.6492606318663194e-01 -8.6345131440736740e+00 + 15 -2.2253843262483208e-01 8.5025661635305205e+00 3.0369735873547175e+00 + 16 4.3476329769010198e+02 -3.1171099668258080e+02 -1.1135222104230593e+03 + 17 -4.2469864617016134e+02 2.9615424659116553e+02 1.1302578406458213e+03 + 18 -1.8849988250623853e-02 -3.3371648038832503e-02 3.0986306282264790e-02 + 19 3.0940278115793517e-04 -2.4634536779368854e-04 1.7433360016754921e-03 + 20 -9.8648131231171901e-04 -1.0112587092668940e-03 3.6932949186791977e-04 + 21 -7.0490777148272102e+01 -7.9749189729874402e+01 2.2171013458550721e+02 + 22 -1.0638722739944252e+02 -2.5949513934649758e+01 -1.6645597092015180e+02 + 23 1.7686805727889882e+02 1.0571023691370021e+02 -5.5243362166860535e+01 + 24 3.8206035227327128e+01 -2.1022829679057401e+02 1.1260716393332925e+02 + 25 -1.4918888258035886e+02 2.3762162241718102e+01 -1.2549193847418989e+02 + 26 1.1097064525776705e+02 1.8645512086371158e+02 1.2861565481437628e+01 + 27 5.0800867695850577e+01 -2.2296598219372004e+02 8.8607407764830413e+01 + 28 -1.7694198509380672e+02 7.6029979926844575e+01 -1.1950523558040683e+02 + 29 1.2614900659680345e+02 1.4694257504728049e+02 3.0893400701043564e+01 +... diff --git a/unittest/force-styles/tests/mol-pair-hybrid_molecular_lj_morse.yaml b/unittest/force-styles/tests/mol-pair-hybrid_molecular_lj_morse.yaml new file mode 100644 index 0000000000..17fb89dc4f --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-hybrid_molecular_lj_morse.yaml @@ -0,0 +1,119 @@ +--- +lammps_version: 17 Apr 2024 +tags: +date_generated: Sun Jun 9 11:41:13 2024 +epsilon: 1e-13 +skip_tests: +prerequisites: ! | + atom full + pair lj/cut + pair morse + pair hybrid/molecular +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify shift yes +input_file: in.fourmol +pair_style: hybrid/molecular lj/cut 8.0 morse 8.0 +pair_coeff: ! | + 1 1 lj/cut 0.02 2.5 + 1 2 lj/cut 0.01 1.75 + 1 3 lj/cut 0.02 2.85 + 1 4 lj/cut 0.01732050807568877293 2.8 + 1 5 lj/cut 0.01732050807568877293 2.8 + 2 2 lj/cut 0.005 1.0 + 2 3 lj/cut 0.01 2.1 + 2 4 lj/cut 0.005 0.5 + 2 5 lj/cut 0.00866025403784438646 2.05 + 3 3 lj/cut 0.02 3.2 + 3 4 lj/cut 0.01732050807568877293 3.15 + 3 5 lj/cut 0.01732050807568877293 3.15 + 4 4 lj/cut 0.015 3.1 + 4 5 lj/cut 0.015 3.1 + 5 5 lj/cut 0.015 3.1 + 1 1 morse 0.0202798941614106 2.78203488021395 2.725417159299 + 1 2 morse 0.0101167811264648 3.9793050302425 1.90749569018897 + 1 3 morse 0.0202934330695928 2.43948720203264 3.10711749999622 + 1 4 morse 0.0175731334238374 2.48316585521317 3.05258880102438 + 1 5 morse 0.0175731334238374 2.48316585521317 3.05258880102438 + 2 2 morse 0.00503064360487288 6.98433077606902 1.08960295117864 + 2 3 morse 0.0101296013842819 3.31380153807866 2.28919067558352 + 2 4 morse 0.00497405122588691 14.0508902925745 0.544416409093563 + 2 5 morse 0.00877114211614446 3.39491256196178 2.23466262511073 + 3 3 morse 0.0203039874239943 2.17204344301477 3.48881895084762 + 3 4 morse 0.0175825321440736 2.20660439192238 3.43428999287994 + 3 5 morse 0.0175825321440736 2.20660439192238 3.43428999287994 + 4 4 morse 0.0152259201379927 2.24227873774009 3.37976131582396 + 4 5 morse 0.0152259201379927 2.24227873774009 3.37976131582396 + 5 5 morse 0.0152259201379927 2.24227873774009 3.37976131582396 +extract: ! "" +natoms: 29 +init_vdwl: 642.2857035487534 +init_coul: 0 +init_stress: ! |2- + 1.5446101412530770e+03 1.7762864877230827e+03 4.3406629723991382e+03 -2.4168966825090698e+02 -4.2399281241000449e+02 1.0313398732648857e+03 +init_forces: ! |2 + 1 -2.3337658999820331e+01 2.6994849929388920e+02 3.3272731927204762e+02 + 2 1.5828475525620013e+02 1.3025198646645657e+02 -1.8629727921784635e+02 + 3 -1.3530883593401191e+02 -3.8702990176780906e+02 -1.4568955729804821e+02 + 4 -7.8720974048138279e+00 2.1357285334450031e+00 -5.5956697614574145e+00 + 5 -2.5179872246085657e+00 -4.0521698308193113e+00 1.2152426584580066e+01 + 6 -1.0627539753780246e+02 3.7096636535889553e+02 1.6577829288882351e+03 + 7 6.2545311732649182e+01 -3.3857732069504033e+02 -1.7085638850072914e+03 + 8 -5.8544805218664203e+02 4.8619364551174579e+02 -1.1637016110669298e+02 + 9 7.9157108381891348e+01 8.5271268694585373e+01 3.5031950365280102e+02 + 10 5.3119792393751504e+02 -6.1042010285634149e+02 -1.8355328074325874e+02 + 11 -2.3525975498215241e+00 -5.9087312467830966e+00 -9.6592450379633981e+00 + 12 1.7514418718210869e+01 1.0633490551535797e+01 -7.9269392455530774e+00 + 13 8.0989976759274995e+00 -3.2092537736156967e+00 -1.4857368826935238e-01 + 14 -3.3831155658252769e+00 6.8583230320825528e-01 -8.7521044176224088e+00 + 15 -2.0078689909299524e-01 8.4842702953333049e+00 3.0127255727602438e+00 + 16 4.6326713730462569e+02 -3.3088113342819690e+02 -1.1892994362776039e+03 + 17 -4.5333858978430715e+02 3.1553830929611308e+02 1.2058459850635415e+03 + 18 -2.0452760511035117e-02 -3.1643654311568722e-02 2.7038063904994043e-02 + 19 6.7683676563436612e-04 5.5257878746558435e-04 3.4368881128008698e-04 + 20 -7.2687428125721442e-04 -6.4369255876917293e-04 -7.3055429537143658e-05 + 21 -7.1559739956792001e+01 -8.1623086552077027e+01 2.2588907386171752e+02 + 22 -1.0808827580116072e+02 -2.6193999003846525e+01 -1.6957935616989226e+02 + 23 1.7964485683675787e+02 1.0782085824265097e+02 -5.6306005220676077e+01 + 24 3.6592705490564995e+01 -2.1181065162415683e+02 1.1218892889291895e+02 + 25 -1.4851386780240065e+02 2.3908077402265249e+01 -1.2485428291933182e+02 + 26 1.1191162087301427e+02 1.8789805761651786e+02 1.2650515090480996e+01 + 27 5.1805674347396028e+01 -2.2705907095144718e+02 9.0852216146745278e+01 + 28 -1.8041330407833553e+02 7.7533936594765862e+01 -1.2206953762508090e+02 + 29 1.2861029896870866e+02 1.4952683033680830e+02 3.1216382013473979e+01 +run_vdwl: 612.532027437114 +run_coul: 0 +run_stress: ! |2- + 1.5079612443981077e+03 1.7300922919292559e+03 4.0645404509935297e+03 -2.2501656863720930e+02 -3.8440649220519191e+02 9.6872117407090468e+02 +run_forces: ! |2 + 1 -2.0303664163328520e+01 2.6686344032747223e+02 3.2358595259116754e+02 + 2 1.5298537986232245e+02 1.2596704781215615e+02 -1.7961336269199933e+02 + 3 -1.3340899705451542e+02 -3.7937983996408559e+02 -1.4304731523709151e+02 + 4 -7.8384621494638589e+00 2.1283385602122546e+00 -5.5847156581558837e+00 + 5 -2.5017213737297879e+00 -4.0250398342732856e+00 1.2103221315331954e+01 + 6 -1.0069389067343234e+02 3.4070704568948952e+02 1.4995989516904360e+03 + 7 5.6637967265264535e+01 -3.0800622792471370e+02 -1.5506690902144287e+03 + 8 -5.6211472712331181e+02 4.6807109251305587e+02 -1.0712697415342610e+02 + 9 7.6069407842570087e+01 8.0619386602314336e+01 3.3418245682682038e+02 + 10 5.1153094792744940e+02 -5.8811350830044319e+02 -1.7678443640175220e+02 + 11 -2.3568347685072353e+00 -5.8621926046697821e+00 -9.6044928327397194e+00 + 12 1.7464493846680174e+01 1.0623724119993449e+01 -8.0428896399820058e+00 + 13 8.0533880511151636e+00 -3.1750913604087598e+00 -1.4579751155151741e-01 + 14 -3.3394709175794697e+00 6.6440083564233665e-01 -8.6358918170724337e+00 + 15 -2.1889102849274136e-01 8.5021207266300767e+00 3.0365920030191385e+00 + 16 4.3476429812120438e+02 -3.1171100998816553e+02 -1.1135203700101538e+03 + 17 -4.2469867717957146e+02 2.9615706504039451e+02 1.1302529422580635e+03 + 18 -2.0438484585882859e-02 -3.1629705308846789e-02 2.7018991453856001e-02 + 19 6.6852492737214141e-04 5.4625495751892833e-04 3.4152455215868423e-04 + 20 -7.1620896561888831e-04 -6.3500663583982407e-04 -7.1700429767679216e-05 + 21 -7.0484355349417541e+01 -7.9756579011007801e+01 2.2170349595393003e+02 + 22 -1.0638710558378827e+02 -2.5949713015442118e+01 -1.6645620880910886e+02 + 23 1.7686828769914484e+02 1.0571007956441812e+02 -5.5243556600722584e+01 + 24 3.8207315780355771e+01 -2.1022299522635379e+02 1.1261302962088173e+02 + 25 -1.4918780612527124e+02 2.3763111781582175e+01 -1.2548982817638399e+02 + 26 1.1097093258138914e+02 1.8645536456663984e+02 1.2861936841695268e+01 + 27 5.0796145560529055e+01 -2.2297034959629724e+02 8.8610475497234873e+01 + 28 -1.7694213444502824e+02 7.6029840540845129e+01 -1.1950515191029582e+02 + 29 1.2614865956603674e+02 1.4694220660200173e+02 3.0893738250707873e+01 +... diff --git a/unittest/force-styles/yaml_writer.h b/unittest/force-styles/yaml_writer.h index be4861fcc0..9a9775881f 100644 --- a/unittest/force-styles/yaml_writer.h +++ b/unittest/force-styles/yaml_writer.h @@ -22,9 +22,9 @@ class YamlWriter { public: YamlWriter(const char *outfile); virtual ~YamlWriter(); - YamlWriter() = delete; - YamlWriter(const YamlWriter &) = delete; - const YamlWriter & operator=(const YamlWriter &) = delete; + YamlWriter() = delete; + YamlWriter(const YamlWriter &) = delete; + const YamlWriter &operator=(const YamlWriter &) = delete; // emitters void emit(const std::string &key, const double value); diff --git a/unittest/formats/compressed_dump_test.h b/unittest/formats/compressed_dump_test.h index 3c4376a5b8..bb238a63a1 100644 --- a/unittest/formats/compressed_dump_test.h +++ b/unittest/formats/compressed_dump_test.h @@ -101,8 +101,8 @@ public: { BEGIN_HIDE_OUTPUT(); std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); - std::string cmdline = - fmt::format("\"{}\" -d -c {} > {}", COMPRESS_EXECUTABLE, compressed_file, converted_file); + std::string cmdline = fmt::format("\"{}\" -d -c {} > {}", COMPRESS_EXECUTABLE, + compressed_file, converted_file); system(cmdline.c_str()); END_HIDE_OUTPUT(); return converted_file; diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 1da2dfa33c..68bc0a4437 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -553,8 +553,8 @@ TEST_F(AtomStyleTest, atomic) ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); - auto x = lmp->atom->x; - auto v = lmp->atom->v; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); @@ -642,7 +642,7 @@ TEST_F(AtomStyleTest, atomic) command("replicate 2 2 2"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->atom->map_tag_max, 16); - x = lmp->atom->x; + x = lmp->atom->x; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); @@ -870,9 +870,9 @@ TEST_F(AtomStyleTest, charge) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 4); - auto x = lmp->atom->x; - auto v = lmp->atom->v; - auto q = lmp->atom->q; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; + auto *q = lmp->atom->q; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); @@ -1056,10 +1056,10 @@ TEST_F(AtomStyleTest, sphere) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 4); - auto x = lmp->atom->x; - auto v = lmp->atom->v; - auto rmass = lmp->atom->rmass; - auto omega = lmp->atom->omega; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; + auto *rmass = lmp->atom->rmass; + auto *omega = lmp->atom->omega; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); @@ -1243,13 +1243,13 @@ TEST_F(AtomStyleTest, ellipsoid) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); - auto x = lmp->atom->x; - auto v = lmp->atom->v; - auto type = lmp->atom->type; - auto ellipsoid = lmp->atom->ellipsoid; - auto rmass = lmp->atom->rmass; - auto avec = dynamic_cast(lmp->atom->avec); - auto bonus = avec->bonus; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; + auto *type = lmp->atom->type; + auto *ellipsoid = lmp->atom->ellipsoid; + auto *rmass = lmp->atom->rmass; + auto *avec = dynamic_cast(lmp->atom->avec); + auto *bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); @@ -1571,13 +1571,13 @@ TEST_F(AtomStyleTest, line) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); - auto x = lmp->atom->x; - auto v = lmp->atom->v; - auto type = lmp->atom->type; - auto line = lmp->atom->line; - auto rmass = lmp->atom->rmass; - auto avec = dynamic_cast(lmp->atom->avec); - auto bonus = avec->bonus; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; + auto *type = lmp->atom->type; + auto *line = lmp->atom->line; + auto *rmass = lmp->atom->rmass; + auto *avec = dynamic_cast(lmp->atom->avec); + auto *bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.0, EPSILON); @@ -1853,14 +1853,14 @@ TEST_F(AtomStyleTest, tri) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); - auto x = lmp->atom->x; - auto v = lmp->atom->v; - auto type = lmp->atom->type; - auto tri = lmp->atom->tri; - auto rmass = lmp->atom->rmass; - auto radius = lmp->atom->radius; - auto avec = dynamic_cast(lmp->atom->avec); - auto bonus = avec->bonus; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; + auto *type = lmp->atom->type; + auto *tri = lmp->atom->tri; + auto *rmass = lmp->atom->rmass; + auto *radius = lmp->atom->radius; + auto *avec = dynamic_cast(lmp->atom->avec); + auto *bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); @@ -2180,7 +2180,7 @@ TEST_F(AtomStyleTest, body_nparticle) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); - auto avec = dynamic_cast(lmp->atom->avec); + auto *avec = dynamic_cast(lmp->atom->avec); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_NE(avec->bptr, nullptr); ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle")); @@ -2265,14 +2265,14 @@ TEST_F(AtomStyleTest, body_nparticle) ASSERT_NE(lmp->atom->radius, nullptr); ASSERT_EQ(lmp->atom->mass_setflag, nullptr); - auto x = lmp->atom->x; - auto v = lmp->atom->v; - auto type = lmp->atom->type; - auto body = lmp->atom->body; - auto rmass = lmp->atom->rmass; - auto radius = lmp->atom->radius; - auto angmom = lmp->atom->angmom; - auto bonus = avec->bonus; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; + auto *type = lmp->atom->type; + auto *body = lmp->atom->body; + auto *rmass = lmp->atom->rmass; + auto *radius = lmp->atom->radius; + auto *angmom = lmp->atom->angmom; + auto *bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); @@ -2832,9 +2832,9 @@ TEST_F(AtomStyleTest, template) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 12); - auto molecule = lmp->atom->molecule; - auto molindex = lmp->atom->molindex; - auto molatom = lmp->atom->molatom; + auto *molecule = lmp->atom->molecule; + auto *molindex = lmp->atom->molindex; + auto *molatom = lmp->atom->molatom; ASSERT_EQ(molecule[GETIDX(1)], 1); ASSERT_EQ(molecule[GETIDX(2)], 1); @@ -2933,9 +2933,9 @@ TEST_F(AtomStyleTest, template) ASSERT_EQ(molatom[GETIDX(11)], -1); ASSERT_EQ(molatom[GETIDX(12)], -1); - auto x = lmp->atom->x; - auto v = lmp->atom->v; - auto type = lmp->atom->type; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; + auto *type = lmp->atom->type; EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(10)][1], -2.0, EPSILON); @@ -3147,7 +3147,7 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); - auto hybrid = dynamic_cast(lmp->atom->avec); + auto *hybrid = dynamic_cast(lmp->atom->avec); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template")); @@ -3247,9 +3247,9 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 12); - auto molecule = lmp->atom->molecule; - auto molindex = lmp->atom->molindex; - auto molatom = lmp->atom->molatom; + auto *molecule = lmp->atom->molecule; + auto *molindex = lmp->atom->molindex; + auto *molatom = lmp->atom->molatom; ASSERT_EQ(molecule[GETIDX(1)], 1); ASSERT_EQ(molecule[GETIDX(2)], 1); @@ -3348,10 +3348,10 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_EQ(molatom[GETIDX(11)], -1); ASSERT_EQ(molatom[GETIDX(12)], -1); - auto x = lmp->atom->x; - auto v = lmp->atom->v; - auto type = lmp->atom->type; - auto q = lmp->atom->q; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; + auto *type = lmp->atom->type; + auto *q = lmp->atom->q; EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(10)][1], -2.0, EPSILON); @@ -3655,9 +3655,9 @@ TEST_F(AtomStyleTest, bond) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); - auto num_bond = lmp->atom->num_bond; - auto bond_type = lmp->atom->bond_type; - auto bond_atom = lmp->atom->bond_atom; + auto *num_bond = lmp->atom->num_bond; + auto *bond_type = lmp->atom->bond_type; + auto *bond_atom = lmp->atom->bond_atom; ASSERT_EQ(num_bond[GETIDX(1)], 2); ASSERT_EQ(num_bond[GETIDX(2)], 0); @@ -3714,12 +3714,12 @@ TEST_F(AtomStyleTest, bond) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); - auto x = lmp->atom->x; - auto v = lmp->atom->v; - auto type = lmp->atom->type; - num_bond = lmp->atom->num_bond; - bond_type = lmp->atom->bond_type; - bond_atom = lmp->atom->bond_atom; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; + auto *type = lmp->atom->type; + num_bond = lmp->atom->num_bond; + bond_type = lmp->atom->bond_type; + bond_atom = lmp->atom->bond_atom; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); @@ -4013,14 +4013,14 @@ TEST_F(AtomStyleTest, angle) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); - auto num_bond = lmp->atom->num_bond; - auto bond_type = lmp->atom->bond_type; - auto bond_atom = lmp->atom->bond_atom; - auto num_angle = lmp->atom->num_angle; - auto angle_type = lmp->atom->angle_type; - auto angle_atom1 = lmp->atom->angle_atom1; - auto angle_atom2 = lmp->atom->angle_atom2; - auto angle_atom3 = lmp->atom->angle_atom3; + auto *num_bond = lmp->atom->num_bond; + auto *bond_type = lmp->atom->bond_type; + auto *bond_atom = lmp->atom->bond_atom; + auto *num_angle = lmp->atom->num_angle; + auto *angle_type = lmp->atom->angle_type; + auto *angle_atom1 = lmp->atom->angle_atom1; + auto *angle_atom2 = lmp->atom->angle_atom2; + auto *angle_atom3 = lmp->atom->angle_atom3; ASSERT_EQ(num_bond[GETIDX(1)], 2); ASSERT_EQ(num_bond[GETIDX(2)], 0); @@ -4107,9 +4107,9 @@ TEST_F(AtomStyleTest, angle) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); - auto x = lmp->atom->x; - auto v = lmp->atom->v; - auto type = lmp->atom->type; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; + auto *type = lmp->atom->type; num_bond = lmp->atom->num_bond; bond_atom = lmp->atom->bond_atom; num_angle = lmp->atom->num_angle; @@ -4288,7 +4288,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); - auto hybrid = dynamic_cast(lmp->atom->avec); + auto *hybrid = dynamic_cast(lmp->atom->avec); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full")); @@ -4398,15 +4398,15 @@ TEST_F(AtomStyleTest, full_ellipsoid) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); - auto x = lmp->atom->x; - auto v = lmp->atom->v; - auto q = lmp->atom->q; - auto type = lmp->atom->type; - auto ellipsoid = lmp->atom->ellipsoid; - auto rmass = lmp->atom->rmass; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; + auto *q = lmp->atom->q; + auto *type = lmp->atom->type; + auto *ellipsoid = lmp->atom->ellipsoid; + auto *rmass = lmp->atom->rmass; - auto avec = dynamic_cast(hybrid->styles[1]); - auto bonus = avec->bonus; + auto *avec = dynamic_cast(hybrid->styles[1]); + auto *bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); @@ -4768,9 +4768,9 @@ TEST_F(AtomStyleTest, property_atom) ASSERT_EQ(lmp->atom->map_user, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_tag_max, 4); - auto x = lmp->atom->x; - auto v = lmp->atom->v; - auto q = lmp->atom->q; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; + auto *q = lmp->atom->q; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); @@ -4805,10 +4805,10 @@ TEST_F(AtomStyleTest, property_atom) ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); - auto rmass = lmp->atom->rmass; - auto one = lmp->atom->ivector[0]; - auto two = lmp->atom->dvector[0]; - auto three = lmp->atom->dvector[1]; + auto *rmass = lmp->atom->rmass; + auto *one = lmp->atom->ivector[0]; + auto *two = lmp->atom->dvector[0]; + auto *three = lmp->atom->dvector[1]; EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 4.0, EPSILON); @@ -4939,7 +4939,7 @@ TEST_F(AtomStyleTest, oxdna) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); - auto hybrid = dynamic_cast(lmp->atom->avec); + auto *hybrid = dynamic_cast(lmp->atom->avec); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 3); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("bond")); @@ -5152,14 +5152,14 @@ TEST_F(AtomStyleTest, oxdna) ASSERT_NE(lmp->atom->mass_setflag, nullptr); ASSERT_NE(lmp->atom->id5p, nullptr); - auto x = lmp->atom->x; - auto v = lmp->atom->v; - auto type = lmp->atom->type; - auto ellipsoid = lmp->atom->ellipsoid; - auto rmass = lmp->atom->rmass; + auto *x = lmp->atom->x; + auto *v = lmp->atom->v; + auto *type = lmp->atom->type; + auto *ellipsoid = lmp->atom->ellipsoid; + auto *rmass = lmp->atom->rmass; - auto avec = dynamic_cast(hybrid->styles[1]); - auto bonus = avec->bonus; + auto *avec = dynamic_cast(hybrid->styles[1]); + auto *bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -0.33741452300167507, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], -0.43708835412476305, EPSILON); @@ -5328,10 +5328,10 @@ TEST_F(AtomStyleTest, oxdna) EXPECT_NEAR(bonus[9].quat[2], 0.9849325709665359, EPSILON); EXPECT_NEAR(bonus[9].quat[3], -0.0516705065113425, EPSILON); - auto num_bond = lmp->atom->num_bond; - auto bond_type = lmp->atom->bond_type; - auto bond_atom = lmp->atom->bond_atom; - auto id5p = lmp->atom->id5p; + auto *num_bond = lmp->atom->num_bond; + auto *bond_type = lmp->atom->bond_type; + auto *bond_atom = lmp->atom->bond_atom; + auto *id5p = lmp->atom->id5p; ASSERT_EQ(num_bond[GETIDX(1)], 1); ASSERT_EQ(num_bond[GETIDX(2)], 1); diff --git a/unittest/formats/test_dump_atom_compressed.cpp b/unittest/formats/test_dump_atom_compressed.cpp index ea240ef4e4..9cf2a45ee6 100644 --- a/unittest/formats/test_dump_atom_compressed.cpp +++ b/unittest/formats/test_dump_atom_compressed.cpp @@ -93,15 +93,15 @@ TEST_F(DumpAtomCompressTest, compressed_multi_file_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_run1_*.melt"; - auto base_name_0 = "multi_file_run1_0.melt"; - auto base_name_1 = "multi_file_run1_1.melt"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); + const auto *base_name = "multi_file_run1_*.melt"; + const auto *base_name_0 = "multi_file_run1_0.melt"; + const auto *base_name_1 = "multi_file_run1_1.melt"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); if (compression_style == "atom/zstd") { generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "checksum no", 1); @@ -133,15 +133,15 @@ TEST_F(DumpAtomCompressTest, compressed_multi_file_with_pad_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_pad_run1_*.melt"; - auto base_name_0 = "multi_file_pad_run1_000.melt"; - auto base_name_1 = "multi_file_pad_run1_001.melt"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); + const auto *base_name = "multi_file_pad_run1_*.melt"; + const auto *base_name_0 = "multi_file_pad_run1_000.melt"; + const auto *base_name_1 = "multi_file_pad_run1_001.melt"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); generate_text_and_compressed_dump(text_file, compressed_file, "", "pad 3", 1); @@ -174,18 +174,18 @@ TEST_F(DumpAtomCompressTest, compressed_multi_file_with_maxfiles_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_maxfiles_run1_*.melt"; - auto base_name_0 = "multi_file_maxfiles_run1_0.melt"; - auto base_name_1 = "multi_file_maxfiles_run1_1.melt"; - auto base_name_2 = "multi_file_maxfiles_run1_2.melt"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto text_file_2 = text_dump_filename(base_name_2); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); - auto compressed_file_2 = compressed_dump_filename(base_name_2); + const auto *base_name = "multi_file_maxfiles_run1_*.melt"; + const auto *base_name_0 = "multi_file_maxfiles_run1_0.melt"; + const auto *base_name_1 = "multi_file_maxfiles_run1_1.melt"; + const auto *base_name_2 = "multi_file_maxfiles_run1_2.melt"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto text_file_2 = text_dump_filename(base_name_2); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto compressed_file_2 = compressed_dump_filename(base_name_2); generate_text_and_compressed_dump(text_file, compressed_file, "", "maxfiles 2", 2); @@ -220,9 +220,9 @@ TEST_F(DumpAtomCompressTest, compressed_with_units_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "with_units_run0.melt"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); + const auto *base_name = "with_units_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no units yes", 0); @@ -244,9 +244,9 @@ TEST_F(DumpAtomCompressTest, compressed_with_time_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "with_time_run0.melt"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); + const auto *base_name = "with_time_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no time yes", 0); @@ -268,9 +268,9 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "tri_run0.melt"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); + const auto *base_name = "tri_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); enable_triclinic(); generate_text_and_compressed_dump(text_file, compressed_file, "", "", 0); @@ -293,9 +293,9 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_with_units_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "tri_with_units_run0.melt"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); + const auto *base_name = "tri_with_units_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); enable_triclinic(); generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no units yes", 0); @@ -318,9 +318,9 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_with_time_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "tri_with_time_run0.melt"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); + const auto *base_name = "tri_with_time_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); enable_triclinic(); generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no time yes", 0); @@ -343,9 +343,9 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_with_image_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "tri_with_image_run0.melt"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); + const auto *base_name = "tri_with_image_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); enable_triclinic(); generate_text_and_compressed_dump(text_file, compressed_file, "", "image yes", 0); @@ -396,9 +396,9 @@ TEST_F(DumpAtomCompressTest, compressed_modify_clevel_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "modify_clevel_run0.melt"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); + const auto *base_name = "modify_clevel_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "compression_level 3", 0); diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp index fe08485ac4..2e094c3691 100644 --- a/unittest/formats/test_dump_cfg.cpp +++ b/unittest/formats/test_dump_cfg.cpp @@ -51,8 +51,8 @@ TEST_F(DumpCfgTest, invalid_options) TEST_F(DumpCfgTest, require_multifile) { - auto dump_file = "dump.melt.cfg_run.cfg"; - auto fields = + const auto *dump_file = "dump.melt.cfg_run.cfg"; + const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz xu yu zu xsu ysu zsu vx vy vz fx fy fz"; BEGIN_HIDE_OUTPUT(); @@ -64,8 +64,8 @@ TEST_F(DumpCfgTest, require_multifile) TEST_F(DumpCfgTest, run0) { - auto dump_file = "dump_cfg_run*.melt.cfg"; - auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *dump_file = "dump_cfg_run*.melt.cfg"; + const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; generate_dump(dump_file, fields, "", 0); @@ -78,8 +78,8 @@ TEST_F(DumpCfgTest, run0) TEST_F(DumpCfgTest, write_dump) { - auto dump_file = "dump_cfg_run*.melt.cfg"; - auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *dump_file = "dump_cfg_run*.melt.cfg"; + const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; BEGIN_HIDE_OUTPUT(); command("run 0 post no"); @@ -105,8 +105,8 @@ TEST_F(DumpCfgTest, write_dump) TEST_F(DumpCfgTest, unwrap_run0) { - auto dump_file = "dump_cfg_unwrap_run*.melt.cfg"; - auto fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *dump_file = "dump_cfg_unwrap_run*.melt.cfg"; + const auto *fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; generate_dump(dump_file, fields, "", 0); @@ -119,8 +119,8 @@ TEST_F(DumpCfgTest, unwrap_run0) TEST_F(DumpCfgTest, no_buffer_run0) { - auto dump_file = "dump_cfg_no_buffer_run*.melt.cfg"; - auto fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *dump_file = "dump_cfg_no_buffer_run*.melt.cfg"; + const auto *fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; generate_dump(dump_file, fields, "buffer no", 0); @@ -133,8 +133,8 @@ TEST_F(DumpCfgTest, no_buffer_run0) TEST_F(DumpCfgTest, no_unwrap_no_buffer_run0) { - auto dump_file = "dump_cfg_no_unwrap_no_buffer_run*.melt.cfg"; - auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *dump_file = "dump_cfg_no_unwrap_no_buffer_run*.melt.cfg"; + const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; generate_dump(dump_file, fields, "buffer no", 0); diff --git a/unittest/formats/test_dump_cfg_compressed.cpp b/unittest/formats/test_dump_cfg_compressed.cpp index 158e8926bf..b152637374 100644 --- a/unittest/formats/test_dump_cfg_compressed.cpp +++ b/unittest/formats/test_dump_cfg_compressed.cpp @@ -35,14 +35,14 @@ TEST_F(DumpCfgCompressTest, compressed_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "run*.melt.cfg"; + const auto *base_name = "run*.melt.cfg"; auto text_files = text_dump_filename(base_name); auto compressed_files = compressed_dump_filename(base_name); - auto base_name_0 = "run0.melt.cfg"; - auto text_file_0 = text_dump_filename(base_name_0); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *base_name_0 = "run0.melt.cfg"; + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; if (compression_style == "cfg/zstd") { generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "", @@ -69,14 +69,14 @@ TEST_F(DumpCfgCompressTest, compressed_no_buffer_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "no_buffer_run*.melt.cfg"; + const auto *base_name = "no_buffer_run*.melt.cfg"; auto text_files = text_dump_filename(base_name); auto compressed_files = compressed_dump_filename(base_name); - auto base_name_0 = "no_buffer_run0.melt.cfg"; - auto text_file_0 = text_dump_filename(base_name_0); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *base_name_0 = "no_buffer_run0.melt.cfg"; + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; if (compression_style == "cfg/zstd") { generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "buffer no", @@ -103,14 +103,14 @@ TEST_F(DumpCfgCompressTest, compressed_unwrap_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "unwrap_run*.melt.cfg"; + const auto *base_name = "unwrap_run*.melt.cfg"; auto text_files = text_dump_filename(base_name); auto compressed_files = compressed_dump_filename(base_name); - auto base_name_0 = "unwrap_run0.melt.cfg"; - auto text_file_0 = text_dump_filename(base_name_0); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *base_name_0 = "unwrap_run0.melt.cfg"; + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + const auto *fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; generate_text_and_compressed_dump(text_files, compressed_files, fields, "", 0); @@ -132,16 +132,16 @@ TEST_F(DumpCfgCompressTest, compressed_multi_file_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_run1_*.melt.cfg"; - auto base_name_0 = "multi_file_run1_0.melt.cfg"; - auto base_name_1 = "multi_file_run1_1.melt.cfg"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); - auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *base_name = "multi_file_run1_*.melt.cfg"; + const auto *base_name_0 = "multi_file_run1_0.melt.cfg"; + const auto *base_name_1 = "multi_file_run1_1.melt.cfg"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; if (compression_style == "cfg/zstd") { generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", @@ -174,16 +174,16 @@ TEST_F(DumpCfgCompressTest, compressed_multi_file_with_pad_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_pad_run1_*.melt.cfg"; - auto base_name_0 = "multi_file_pad_run1_000.melt.cfg"; - auto base_name_1 = "multi_file_pad_run1_001.melt.cfg"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); - auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *base_name = "multi_file_pad_run1_*.melt.cfg"; + const auto *base_name_0 = "multi_file_pad_run1_000.melt.cfg"; + const auto *base_name_1 = "multi_file_pad_run1_001.melt.cfg"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; generate_text_and_compressed_dump(text_file, compressed_file, fields, "pad 3", 1); @@ -216,19 +216,19 @@ TEST_F(DumpCfgCompressTest, compressed_multi_file_with_maxfiles_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_maxfiles_run1_*.melt.cfg"; - auto base_name_0 = "multi_file_maxfiles_run1_0.melt.cfg"; - auto base_name_1 = "multi_file_maxfiles_run1_1.melt.cfg"; - auto base_name_2 = "multi_file_maxfiles_run1_2.melt.cfg"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto text_file_2 = text_dump_filename(base_name_2); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); - auto compressed_file_2 = compressed_dump_filename(base_name_2); - auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *base_name = "multi_file_maxfiles_run1_*.melt.cfg"; + const auto *base_name_0 = "multi_file_maxfiles_run1_0.melt.cfg"; + const auto *base_name_1 = "multi_file_maxfiles_run1_1.melt.cfg"; + const auto *base_name_2 = "multi_file_maxfiles_run1_2.melt.cfg"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto text_file_2 = text_dump_filename(base_name_2); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto compressed_file_2 = compressed_dump_filename(base_name_2); + const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; generate_text_and_compressed_dump(text_file, compressed_file, fields, "maxfiles 2", 2); @@ -263,7 +263,7 @@ TEST_F(DumpCfgCompressTest, compressed_modify_bad_param) { if (compression_style != "cfg/gz") GTEST_SKIP(); - auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; BEGIN_HIDE_OUTPUT(); command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.cfg"), fields)); @@ -278,7 +278,7 @@ TEST_F(DumpCfgCompressTest, compressed_modify_multi_bad_param) { if (compression_style != "cfg/gz") GTEST_SKIP(); - auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; BEGIN_HIDE_OUTPUT(); command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.cfg"), @@ -294,13 +294,13 @@ TEST_F(DumpCfgCompressTest, compressed_modify_clevel_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "modify_clevel_run*.melt.cfg"; - auto base_name_0 = "modify_clevel_run0.melt.cfg"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + const auto *base_name = "modify_clevel_run*.melt.cfg"; + const auto *base_name_0 = "modify_clevel_run0.melt.cfg"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "compression_level 3", 0); diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp index 08d5d65695..99693ec088 100644 --- a/unittest/formats/test_dump_custom.cpp +++ b/unittest/formats/test_dump_custom.cpp @@ -111,7 +111,7 @@ public: TEST_F(DumpCustomTest, run1) { auto dump_file = dump_filename("run1"); - auto fields = + const auto *fields = "id type proc procp1 mass x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; generate_dump(dump_file, fields, "units yes", 1); @@ -128,8 +128,8 @@ TEST_F(DumpCustomTest, run1) TEST_F(DumpCustomTest, thresh_run0) { - auto dump_file = dump_filename("thresh_run0"); - auto fields = "id type x y z"; + auto dump_file = dump_filename("thresh_run0"); + const auto *fields = "id type x y z"; generate_dump(dump_file, fields, "units yes thresh x < 1 thresh y < 1 thresh z < 1", 0); @@ -149,8 +149,8 @@ TEST_F(DumpCustomTest, compute_run0) command("compute comp all property/atom x y z"); END_HIDE_OUTPUT(); - auto dump_file = dump_filename("compute_run0"); - auto fields = "id type x y z c_comp[1] c_comp[2] c_comp[3]"; + auto dump_file = dump_filename("compute_run0"); + const auto *fields = "id type x y z c_comp[1] c_comp[2] c_comp[3]"; generate_dump(dump_file, fields, "units yes", 0); @@ -172,8 +172,8 @@ TEST_F(DumpCustomTest, fix_run0) command("fix numdiff all numdiff 1 0.0001"); END_HIDE_OUTPUT(); - auto dump_file = dump_filename("fix_run0"); - auto fields = "id x y z f_numdiff[1] f_numdiff[2] f_numdiff[3]"; + auto dump_file = dump_filename("fix_run0"); + const auto *fields = "id x y z f_numdiff[1] f_numdiff[2] f_numdiff[3]"; generate_dump(dump_file, fields, "units yes", 0); @@ -194,8 +194,8 @@ TEST_F(DumpCustomTest, custom_run0) command("compute 1 all property/atom i_flag1 d_flag2"); END_HIDE_OUTPUT(); - auto dump_file = dump_filename("custom_run0"); - auto fields = "id x y z i_flag1 d_flag2"; + auto dump_file = dump_filename("custom_run0"); + const auto *fields = "id x y z i_flag1 d_flag2"; generate_dump(dump_file, fields, "units yes", 0); @@ -215,7 +215,8 @@ TEST_F(DumpCustomTest, binary_run1) auto text_file = text_dump_filename("run1"); auto binary_file = binary_dump_filename("run1"); - auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + const auto *fields = + "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; generate_text_and_binary_dump(text_file, binary_file, fields, "units yes", 1); @@ -234,7 +235,8 @@ TEST_F(DumpCustomTest, binary_run1) TEST_F(DumpCustomTest, triclinic_run1) { auto dump_file = dump_filename("tri_run1"); - auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + const auto *fields = + "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; enable_triclinic(); @@ -254,9 +256,9 @@ TEST_F(DumpCustomTest, binary_triclinic_run1) { if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP(); - auto text_file = text_dump_filename("tri_run1"); - auto binary_file = binary_dump_filename("tri_run1"); - auto fields = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz"; + auto text_file = text_dump_filename("tri_run1"); + auto binary_file = binary_dump_filename("tri_run1"); + const auto *fields = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz"; enable_triclinic(); @@ -281,8 +283,8 @@ TEST_F(DumpCustomTest, with_variable_run1) command("variable p atom (c_1%10)+1"); END_HIDE_OUTPUT(); - auto dump_file = dump_filename("with_variable_run1"); - auto fields = "id type x y z v_p"; + auto dump_file = dump_filename("with_variable_run1"); + const auto *fields = "id type x y z v_p"; generate_dump(dump_file, fields, "units yes", 1); @@ -298,8 +300,8 @@ TEST_F(DumpCustomTest, with_variable_run1) TEST_F(DumpCustomTest, run1plus1) { - auto dump_file = dump_filename("run1plus1"); - auto fields = "id type x y z"; + auto dump_file = dump_filename("run1plus1"); + const auto *fields = "id type x y z"; generate_dump(dump_file, fields, "units yes", 1); @@ -315,8 +317,8 @@ TEST_F(DumpCustomTest, run1plus1) TEST_F(DumpCustomTest, run2) { - auto dump_file = dump_filename("run2"); - auto fields = "id type x y z"; + auto dump_file = dump_filename("run2"); + const auto *fields = "id type x y z"; generate_dump(dump_file, fields, "", 2); ASSERT_FILE_EXISTS(dump_file); @@ -326,8 +328,8 @@ TEST_F(DumpCustomTest, run2) TEST_F(DumpCustomTest, rerun) { - auto dump_file = dump_filename("rerun"); - auto fields = "id type xs ys zs"; + auto dump_file = dump_filename("rerun"); + const auto *fields = "id type xs ys zs"; HIDE_OUTPUT([&] { command("fix 1 all nve"); @@ -358,8 +360,8 @@ TEST_F(DumpCustomTest, rerun) TEST_F(DumpCustomTest, rerun_bin) { - auto dump_file = binary_dump_filename("rerun"); - auto fields = "id type xs ys zs"; + auto dump_file = binary_dump_filename("rerun"); + const auto *fields = "id type xs ys zs"; HIDE_OUTPUT([&] { command("fix 1 all nve"); diff --git a/unittest/formats/test_dump_custom_compressed.cpp b/unittest/formats/test_dump_custom_compressed.cpp index 91d72e4483..4a3e4b5284 100644 --- a/unittest/formats/test_dump_custom_compressed.cpp +++ b/unittest/formats/test_dump_custom_compressed.cpp @@ -31,10 +31,11 @@ TEST_F(DumpCustomCompressTest, compressed_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "custom_run1.melt"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); - auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + const auto *base_name = "custom_run1.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); + const auto *fields = + "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; if (compression_style == "custom/zstd") { generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "units yes", @@ -61,10 +62,11 @@ TEST_F(DumpCustomCompressTest, compressed_with_time_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "with_time_custom_run1.melt"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); - auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + const auto *base_name = "with_time_custom_run1.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); + const auto *fields = + "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; if (compression_style == "custom/zstd") { generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "time yes", @@ -91,10 +93,11 @@ TEST_F(DumpCustomCompressTest, compressed_no_buffer_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "no_buffer_custom_run1.melt"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); - auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + const auto *base_name = "no_buffer_custom_run1.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); + const auto *fields = + "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; if (compression_style == "custom/zstd") { generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "buffer no", @@ -121,10 +124,10 @@ TEST_F(DumpCustomCompressTest, compressed_triclinic_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "custom_tri_run1.melt"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); - auto fields = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz"; + const auto *base_name = "custom_tri_run1.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); + const auto *fields = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz"; enable_triclinic(); @@ -148,16 +151,17 @@ TEST_F(DumpCustomCompressTest, compressed_multi_file_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_run1_*.melt.custom"; - auto base_name_0 = "multi_file_run1_0.melt.custom"; - auto base_name_1 = "multi_file_run1_1.melt.custom"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); - auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + const auto *base_name = "multi_file_run1_*.melt.custom"; + const auto *base_name_0 = "multi_file_run1_0.melt.custom"; + const auto *base_name_1 = "multi_file_run1_1.melt.custom"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + const auto *fields = + "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; if (compression_style == "custom/zstd") { generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", @@ -190,16 +194,17 @@ TEST_F(DumpCustomCompressTest, compressed_multi_file_with_pad_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_pad_run1_*.melt.custom"; - auto base_name_0 = "multi_file_pad_run1_000.melt.custom"; - auto base_name_1 = "multi_file_pad_run1_001.melt.custom"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); - auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + const auto *base_name = "multi_file_pad_run1_*.melt.custom"; + const auto *base_name_0 = "multi_file_pad_run1_000.melt.custom"; + const auto *base_name_1 = "multi_file_pad_run1_001.melt.custom"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + const auto *fields = + "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; generate_text_and_compressed_dump(text_file, compressed_file, fields, "pad 3", 1); @@ -232,19 +237,20 @@ TEST_F(DumpCustomCompressTest, compressed_multi_file_with_maxfiles_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_maxfiles_run1_*.melt.custom"; - auto base_name_0 = "multi_file_maxfiles_run1_0.melt.custom"; - auto base_name_1 = "multi_file_maxfiles_run1_1.melt.custom"; - auto base_name_2 = "multi_file_maxfiles_run1_2.melt.custom"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto text_file_2 = text_dump_filename(base_name_2); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); - auto compressed_file_2 = compressed_dump_filename(base_name_2); - auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + const auto *base_name = "multi_file_maxfiles_run1_*.melt.custom"; + const auto *base_name_0 = "multi_file_maxfiles_run1_0.melt.custom"; + const auto *base_name_1 = "multi_file_maxfiles_run1_1.melt.custom"; + const auto *base_name_2 = "multi_file_maxfiles_run1_2.melt.custom"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto text_file_2 = text_dump_filename(base_name_2); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto compressed_file_2 = compressed_dump_filename(base_name_2); + const auto *fields = + "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; generate_text_and_compressed_dump(text_file, compressed_file, fields, "maxfiles 2", 2); @@ -279,7 +285,8 @@ TEST_F(DumpCustomCompressTest, compressed_modify_bad_param) { if (compression_style != "custom/gz") GTEST_SKIP(); - auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + const auto *fields = + "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.custom"), fields)); @@ -292,7 +299,8 @@ TEST_F(DumpCustomCompressTest, compressed_modify_multi_bad_param) { if (compression_style != "custom/gz") GTEST_SKIP(); - auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + const auto *fields = + "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.custom"), fields)); @@ -306,11 +314,12 @@ TEST_F(DumpCustomCompressTest, compressed_modify_clevel_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "modify_clevel_run0.melt.custom"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); + const auto *base_name = "modify_clevel_run0.melt.custom"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); - auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + const auto *fields = + "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "compression_level 3", 0); diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp index d138ee3ac3..004a0590cd 100644 --- a/unittest/formats/test_dump_local.cpp +++ b/unittest/formats/test_dump_local.cpp @@ -73,7 +73,7 @@ public: TEST_F(DumpLocalTest, run0) { - auto dump_file = "dump_local_run0.melt"; + const auto *dump_file = "dump_local_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "", 0); ASSERT_FILE_EXISTS(dump_file); @@ -98,7 +98,7 @@ TEST_F(DumpLocalTest, run0) TEST_F(DumpLocalTest, label_run0) { - auto dump_file = "dump_local_label_run0.melt"; + const auto *dump_file = "dump_local_label_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "label ELEMENTS", 0); ASSERT_FILE_EXISTS(dump_file); @@ -110,7 +110,7 @@ TEST_F(DumpLocalTest, label_run0) TEST_F(DumpLocalTest, format_line_run0) { - auto dump_file = "dump_local_format_line_run0.melt"; + const auto *dump_file = "dump_local_format_line_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "format line \"%d %20.8g\"", 0); ASSERT_FILE_EXISTS(dump_file); @@ -123,7 +123,7 @@ TEST_F(DumpLocalTest, format_line_run0) TEST_F(DumpLocalTest, format_int_run0) { - auto dump_file = "dump_local_format_int_run0.melt"; + const auto *dump_file = "dump_local_format_int_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "format int \"%20d\"", 0); ASSERT_FILE_EXISTS(dump_file); @@ -136,7 +136,7 @@ TEST_F(DumpLocalTest, format_int_run0) TEST_F(DumpLocalTest, format_float_run0) { - auto dump_file = "dump_local_format_float_run0.melt"; + const auto *dump_file = "dump_local_format_float_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "format float \"%20.5g\"", 0); ASSERT_FILE_EXISTS(dump_file); @@ -149,7 +149,7 @@ TEST_F(DumpLocalTest, format_float_run0) TEST_F(DumpLocalTest, format_column_run0) { - auto dump_file = "dump_local_format_column_run0.melt"; + const auto *dump_file = "dump_local_format_column_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "format 1 \"%20d\"", 0); ASSERT_FILE_EXISTS(dump_file); @@ -162,7 +162,7 @@ TEST_F(DumpLocalTest, format_column_run0) TEST_F(DumpLocalTest, no_buffer_run0) { - auto dump_file = "dump_local_format_line_run0.melt"; + const auto *dump_file = "dump_local_format_line_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "buffer no", 0); ASSERT_FILE_EXISTS(dump_file); @@ -187,7 +187,7 @@ TEST_F(DumpLocalTest, no_buffer_run0) TEST_F(DumpLocalTest, with_units_run0) { - auto dump_file = "dump_with_units_run0.melt"; + const auto *dump_file = "dump_with_units_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "units yes", 0); ASSERT_FILE_EXISTS(dump_file); @@ -206,7 +206,7 @@ TEST_F(DumpLocalTest, with_units_run0) TEST_F(DumpLocalTest, with_time_run0) { - auto dump_file = "dump_with_time_run0.melt"; + const auto *dump_file = "dump_with_time_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "time yes", 0); ASSERT_FILE_EXISTS(dump_file); @@ -225,7 +225,7 @@ TEST_F(DumpLocalTest, with_time_run0) TEST_F(DumpLocalTest, triclinic_run0) { - auto dump_file = "dump_local_triclinic_run0.melt"; + const auto *dump_file = "dump_local_triclinic_run0.melt"; enable_triclinic(); generate_dump(dump_file, "index c_comp[1]", "", 0); diff --git a/unittest/formats/test_dump_local_compressed.cpp b/unittest/formats/test_dump_local_compressed.cpp index 8523e99a30..dff182013a 100644 --- a/unittest/formats/test_dump_local_compressed.cpp +++ b/unittest/formats/test_dump_local_compressed.cpp @@ -40,13 +40,13 @@ TEST_F(DumpLocalCompressTest, compressed_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "run*.melt.local"; - auto base_name_0 = "run0.melt.local"; - auto text_files = text_dump_filename(base_name); - auto compressed_files = compressed_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto fields = "index c_comp[1]"; + const auto *base_name = "run*.melt.local"; + const auto *base_name_0 = "run0.melt.local"; + auto text_files = text_dump_filename(base_name); + auto compressed_files = compressed_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + const auto *fields = "index c_comp[1]"; if (compression_style == "local/zstd") { generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "", @@ -73,13 +73,13 @@ TEST_F(DumpLocalCompressTest, compressed_no_buffer_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "no_buffer_run*.melt.local"; - auto base_name_0 = "no_buffer_run0.melt.local"; - auto text_files = text_dump_filename(base_name); - auto compressed_files = compressed_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto fields = "index c_comp[1]"; + const auto *base_name = "no_buffer_run*.melt.local"; + const auto *base_name_0 = "no_buffer_run0.melt.local"; + auto text_files = text_dump_filename(base_name); + auto compressed_files = compressed_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + const auto *fields = "index c_comp[1]"; if (compression_style == "local/zstd") { generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "buffer no", @@ -106,13 +106,13 @@ TEST_F(DumpLocalCompressTest, compressed_with_time_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "with_time_run*.melt.local"; - auto base_name_0 = "with_time_run0.melt.local"; - auto text_files = text_dump_filename(base_name); - auto compressed_files = compressed_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto fields = "index c_comp[1]"; + const auto *base_name = "with_time_run*.melt.local"; + const auto *base_name_0 = "with_time_run0.melt.local"; + auto text_files = text_dump_filename(base_name); + auto compressed_files = compressed_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + const auto *fields = "index c_comp[1]"; if (compression_style == "local/zstd") { generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "time yes", @@ -139,13 +139,13 @@ TEST_F(DumpLocalCompressTest, compressed_with_units_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "with_units_run*.melt.local"; - auto base_name_0 = "with_units_run0.melt.local"; - auto text_files = text_dump_filename(base_name); - auto compressed_files = compressed_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto fields = "index c_comp[1]"; + const auto *base_name = "with_units_run*.melt.local"; + const auto *base_name_0 = "with_units_run0.melt.local"; + auto text_files = text_dump_filename(base_name); + auto compressed_files = compressed_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + const auto *fields = "index c_comp[1]"; if (compression_style == "local/zstd") { generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "units yes", @@ -173,13 +173,13 @@ TEST_F(DumpLocalCompressTest, compressed_triclinic_run0) if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); enable_triclinic(); - auto base_name = "triclinic_run*.melt.local"; - auto base_name_0 = "triclinic_run0.melt.local"; - auto text_files = text_dump_filename(base_name); - auto compressed_files = compressed_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto fields = "index c_comp[1]"; + const auto *base_name = "triclinic_run*.melt.local"; + const auto *base_name_0 = "triclinic_run0.melt.local"; + auto text_files = text_dump_filename(base_name); + auto compressed_files = compressed_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + const auto *fields = "index c_comp[1]"; if (compression_style == "local/zstd") { generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "", @@ -206,16 +206,16 @@ TEST_F(DumpLocalCompressTest, compressed_multi_file_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_run1_*.melt.local"; - auto base_name_0 = "multi_file_run1_0.melt.local"; - auto base_name_1 = "multi_file_run1_1.melt.local"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); - auto fields = "index c_comp[1]"; + const auto *base_name = "multi_file_run1_*.melt.local"; + const auto *base_name_0 = "multi_file_run1_0.melt.local"; + const auto *base_name_1 = "multi_file_run1_1.melt.local"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + const auto *fields = "index c_comp[1]"; if (compression_style == "local/zstd") { generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", @@ -248,16 +248,16 @@ TEST_F(DumpLocalCompressTest, compressed_multi_file_with_pad_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_pad_run1_*.melt.local"; - auto base_name_0 = "multi_file_pad_run1_000.melt.local"; - auto base_name_1 = "multi_file_pad_run1_001.melt.local"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); - auto fields = "index c_comp[1]"; + const auto *base_name = "multi_file_pad_run1_*.melt.local"; + const auto *base_name_0 = "multi_file_pad_run1_000.melt.local"; + const auto *base_name_1 = "multi_file_pad_run1_001.melt.local"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + const auto *fields = "index c_comp[1]"; generate_text_and_compressed_dump(text_file, compressed_file, fields, "pad 3", 1); @@ -290,19 +290,19 @@ TEST_F(DumpLocalCompressTest, compressed_multi_file_with_maxfiles_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_maxfiles_run1_*.melt.local"; - auto base_name_0 = "multi_file_maxfiles_run1_0.melt.local"; - auto base_name_1 = "multi_file_maxfiles_run1_1.melt.local"; - auto base_name_2 = "multi_file_maxfiles_run1_2.melt.local"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto text_file_2 = text_dump_filename(base_name_2); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); - auto compressed_file_2 = compressed_dump_filename(base_name_2); - auto fields = "index c_comp[1]"; + const auto *base_name = "multi_file_maxfiles_run1_*.melt.local"; + const auto *base_name_0 = "multi_file_maxfiles_run1_0.melt.local"; + const auto *base_name_1 = "multi_file_maxfiles_run1_1.melt.local"; + const auto *base_name_2 = "multi_file_maxfiles_run1_2.melt.local"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto text_file_2 = text_dump_filename(base_name_2); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto compressed_file_2 = compressed_dump_filename(base_name_2); + const auto *fields = "index c_comp[1]"; generate_text_and_compressed_dump(text_file, compressed_file, fields, "maxfiles 2", 2); @@ -337,7 +337,7 @@ TEST_F(DumpLocalCompressTest, compressed_modify_bad_param) { if (compression_style != "local/gz") GTEST_SKIP(); - auto fields = "index c_comp[1]"; + const auto *fields = "index c_comp[1]"; BEGIN_HIDE_OUTPUT(); command(fmt::format("dump id1 all {} 1 {} {}", compression_style, @@ -353,7 +353,7 @@ TEST_F(DumpLocalCompressTest, compressed_modify_multi_bad_param) { if (compression_style != "local/gz") GTEST_SKIP(); - auto fields = "index c_comp[1]"; + const auto *fields = "index c_comp[1]"; BEGIN_HIDE_OUTPUT(); command(fmt::format("dump id1 all {} 1 {} {}", compression_style, @@ -370,10 +370,10 @@ TEST_F(DumpLocalCompressTest, compressed_modify_clevel_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "modify_clevel_run0.melt.local"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); - auto fields = "index c_comp[1]"; + const auto *base_name = "modify_clevel_run0.melt.local"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); + const auto *fields = "index c_comp[1]"; generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "compression_level 3", 0); diff --git a/unittest/formats/test_dump_netcdf.cpp b/unittest/formats/test_dump_netcdf.cpp index e7288377ae..d85172c70d 100644 --- a/unittest/formats/test_dump_netcdf.cpp +++ b/unittest/formats/test_dump_netcdf.cpp @@ -91,8 +91,8 @@ public: TEST_F(DumpNetCDFTest, run0_plain) { if (!lammps_has_style(lmp, "dump", "netcdf")) GTEST_SKIP(); - auto dump_file = dump_filename("run0"); - auto fields = "id type proc procp1 mass x y z ix iy iz xu yu zu vx vy vz fx fy fz"; + auto dump_file = dump_filename("run0"); + const auto *fields = "id type proc procp1 mass x y z ix iy iz xu yu zu vx vy vz fx fy fz"; set_style("netcdf"); generate_dump(dump_file, fields, "", 0); @@ -285,8 +285,8 @@ TEST_F(DumpNetCDFTest, run0_plain) TEST_F(DumpNetCDFTest, run0_mpi) { if (!lammps_has_style(lmp, "dump", "netcdf/mpiio")) GTEST_SKIP(); - auto dump_file = dump_filename("mpi0"); - auto fields = "id type proc procp1 mass x y z ix iy iz xu yu zu vx vy vz fx fy fz"; + auto dump_file = dump_filename("mpi0"); + const auto *fields = "id type proc procp1 mass x y z ix iy iz xu yu zu vx vy vz fx fy fz"; set_style("netcdf/mpiio"); generate_dump(dump_file, fields, "", 0); diff --git a/unittest/formats/test_dump_xyz_compressed.cpp b/unittest/formats/test_dump_xyz_compressed.cpp index ec47f0e180..78bc70489a 100644 --- a/unittest/formats/test_dump_xyz_compressed.cpp +++ b/unittest/formats/test_dump_xyz_compressed.cpp @@ -31,12 +31,12 @@ TEST_F(DumpXYZCompressTest, compressed_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "run*.melt.xyz"; - auto base_name_0 = "run0.melt.xyz"; - auto text_files = text_dump_filename(base_name); - auto compressed_files = compressed_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto compressed_file_0 = compressed_dump_filename(base_name_0); + const auto *base_name = "run*.melt.xyz"; + const auto *base_name_0 = "run0.melt.xyz"; + auto text_files = text_dump_filename(base_name); + auto compressed_files = compressed_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); if (compression_style == "xyz/zstd") { generate_text_and_compressed_dump(text_files, compressed_files, "", "", "", "checksum yes", @@ -63,12 +63,12 @@ TEST_F(DumpXYZCompressTest, compressed_no_buffer_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "no_buffer_run*.melt.xyz"; - auto base_name_0 = "no_buffer_run0.melt.xyz"; - auto text_files = text_dump_filename(base_name); - auto compressed_files = compressed_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto compressed_file_0 = compressed_dump_filename(base_name_0); + const auto *base_name = "no_buffer_run*.melt.xyz"; + const auto *base_name_0 = "no_buffer_run0.melt.xyz"; + auto text_files = text_dump_filename(base_name); + auto compressed_files = compressed_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); if (compression_style == "xyz/zstd") { generate_text_and_compressed_dump(text_files, compressed_files, "", "", "buffer no", @@ -95,15 +95,15 @@ TEST_F(DumpXYZCompressTest, compressed_multi_file_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_run1_*.melt.xyz"; - auto base_name_0 = "multi_file_run1_0.melt.xyz"; - auto base_name_1 = "multi_file_run1_1.melt.xyz"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); + const auto *base_name = "multi_file_run1_*.melt.xyz"; + const auto *base_name_0 = "multi_file_run1_0.melt.xyz"; + const auto *base_name_1 = "multi_file_run1_1.melt.xyz"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); if (compression_style == "xyz/zstd") { generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "checksum no", 1); @@ -135,15 +135,15 @@ TEST_F(DumpXYZCompressTest, compressed_multi_file_with_pad_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_pad_run1_*.melt.xyz"; - auto base_name_0 = "multi_file_pad_run1_000.melt.xyz"; - auto base_name_1 = "multi_file_pad_run1_001.melt.xyz"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); + const auto *base_name = "multi_file_pad_run1_*.melt.xyz"; + const auto *base_name_0 = "multi_file_pad_run1_000.melt.xyz"; + const auto *base_name_1 = "multi_file_pad_run1_001.melt.xyz"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); generate_text_and_compressed_dump(text_file, compressed_file, "", "pad 3", 1); @@ -176,18 +176,18 @@ TEST_F(DumpXYZCompressTest, compressed_multi_file_with_maxfiles_run1) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "multi_file_maxfiles_run1_*.melt.xyz"; - auto base_name_0 = "multi_file_maxfiles_run1_0.melt.xyz"; - auto base_name_1 = "multi_file_maxfiles_run1_1.melt.xyz"; - auto base_name_2 = "multi_file_maxfiles_run1_2.melt.xyz"; - auto text_file = text_dump_filename(base_name); - auto text_file_0 = text_dump_filename(base_name_0); - auto text_file_1 = text_dump_filename(base_name_1); - auto text_file_2 = text_dump_filename(base_name_2); - auto compressed_file = compressed_dump_filename(base_name); - auto compressed_file_0 = compressed_dump_filename(base_name_0); - auto compressed_file_1 = compressed_dump_filename(base_name_1); - auto compressed_file_2 = compressed_dump_filename(base_name_2); + const auto *base_name = "multi_file_maxfiles_run1_*.melt.xyz"; + const auto *base_name_0 = "multi_file_maxfiles_run1_0.melt.xyz"; + const auto *base_name_1 = "multi_file_maxfiles_run1_1.melt.xyz"; + const auto *base_name_2 = "multi_file_maxfiles_run1_2.melt.xyz"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto text_file_2 = text_dump_filename(base_name_2); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto compressed_file_2 = compressed_dump_filename(base_name_2); generate_text_and_compressed_dump(text_file, compressed_file, "", "maxfiles 2", 2); @@ -250,9 +250,9 @@ TEST_F(DumpXYZCompressTest, compressed_modify_clevel_run0) { if (!COMPRESS_EXECUTABLE) GTEST_SKIP(); - auto base_name = "modify_clevel_run0.melt.xyz"; - auto text_file = text_dump_filename(base_name); - auto compressed_file = compressed_dump_filename(base_name); + const auto *base_name = "modify_clevel_run0.melt.xyz"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "compression_level 3", 0); diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp index 19d7a0999b..cd08650bf8 100644 --- a/unittest/formats/test_file_operations.cpp +++ b/unittest/formats/test_file_operations.cpp @@ -511,10 +511,10 @@ TEST_F(FileOperationsTest, read_data_fix) lmp->atom->molecule[1] = 6; lmp->atom->molecule[2] = 5; lmp->atom->molecule[3] = 6; - lmp->atom->tag[0] = 9; - lmp->atom->tag[1] = 6; - lmp->atom->tag[2] = 7; - lmp->atom->tag[3] = 8; + lmp->atom->tag[0] = 9; + lmp->atom->tag[1] = 6; + lmp->atom->tag[2] = 7; + lmp->atom->tag[3] = 8; lmp->atom->map_init(1); lmp->atom->map_set(); command("write_data test_mol_id_merge.data"); diff --git a/unittest/formats/test_image_flags.cpp b/unittest/formats/test_image_flags.cpp index c915a27c3e..06976e0684 100644 --- a/unittest/formats/test_image_flags.cpp +++ b/unittest/formats/test_image_flags.cpp @@ -61,10 +61,10 @@ protected: TEST_F(ImageFlagsTest, change_box) { - auto image = lmp->atom->image; - int imx = (image[0] & IMGMASK) - IMGMAX; - int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX; - int imz = (image[0] >> IMG2BITS) - IMGMAX; + auto *image = lmp->atom->image; + int imx = (image[0] & IMGMASK) - IMGMAX; + int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX; + int imz = (image[0] >> IMG2BITS) - IMGMAX; ASSERT_EQ(imx, -1); ASSERT_EQ(imy, 2); @@ -153,10 +153,10 @@ TEST_F(ImageFlagsTest, read_data) command("read_data test_image_flags.data"); END_HIDE_OUTPUT(); - auto image = lmp->atom->image; - int imx = (image[0] & IMGMASK) - IMGMAX; - int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX; - int imz = (image[0] >> IMG2BITS) - IMGMAX; + auto *image = lmp->atom->image; + int imx = (image[0] & IMGMASK) - IMGMAX; + int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX; + int imz = (image[0] >> IMG2BITS) - IMGMAX; ASSERT_EQ(imx, -1); ASSERT_EQ(imy, 2); diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp index 3d14a73d31..b1ebcbdd7c 100644 --- a/unittest/formats/test_potential_file_reader.cpp +++ b/unittest/formats/test_potential_file_reader.cpp @@ -67,7 +67,7 @@ TEST_F(PotentialFileReaderTest, Sw_native) PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber"); END_HIDE_OUTPUT(); - auto line = reader.next_line(PairSW::NPARAMS_PER_LINE); + auto *line = reader.next_line(PairSW::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE); } @@ -79,7 +79,7 @@ TEST_F(PotentialFileReaderTest, Sw_conv) PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::METAL2REAL); END_HIDE_OUTPUT(); - auto line = reader.next_line(PairSW::NPARAMS_PER_LINE); + auto *line = reader.next_line(PairSW::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE); } @@ -101,7 +101,7 @@ TEST_F(PotentialFileReaderTest, Comb) PotentialFileReader reader(lmp, "ffield.comb", "COMB"); END_HIDE_OUTPUT(); - auto line = reader.next_line(PairComb::NPARAMS_PER_LINE); + auto *line = reader.next_line(PairComb::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairComb::NPARAMS_PER_LINE); } @@ -112,7 +112,7 @@ TEST_F(PotentialFileReaderTest, Comb3) PotentialFileReader reader(lmp, "ffield.comb3", "COMB3"); END_HIDE_OUTPUT(); - auto line = reader.next_line(PairComb3::NPARAMS_PER_LINE); + auto *line = reader.next_line(PairComb3::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairComb3::NPARAMS_PER_LINE); } @@ -123,7 +123,7 @@ TEST_F(PotentialFileReaderTest, Tersoff) PotentialFileReader reader(lmp, "Si.tersoff", "Tersoff"); END_HIDE_OUTPUT(); - auto line = reader.next_line(PairTersoff::NPARAMS_PER_LINE); + auto *line = reader.next_line(PairTersoff::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairTersoff::NPARAMS_PER_LINE); } @@ -134,7 +134,7 @@ TEST_F(PotentialFileReaderTest, TersoffMod) PotentialFileReader reader(lmp, "Si.tersoff.mod", "Tersoff/Mod"); END_HIDE_OUTPUT(); - auto line = reader.next_line(PairTersoffMOD::NPARAMS_PER_LINE); + auto *line = reader.next_line(PairTersoffMOD::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairTersoffMOD::NPARAMS_PER_LINE); } @@ -145,7 +145,7 @@ TEST_F(PotentialFileReaderTest, TersoffModC) PotentialFileReader reader(lmp, "Si.tersoff.modc", "Tersoff/ModC"); END_HIDE_OUTPUT(); - auto line = reader.next_line(PairTersoffMODC::NPARAMS_PER_LINE); + auto *line = reader.next_line(PairTersoffMODC::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairTersoffMODC::NPARAMS_PER_LINE); } @@ -156,7 +156,7 @@ TEST_F(PotentialFileReaderTest, TersoffTable) PotentialFileReader reader(lmp, "Si.tersoff", "TersoffTable"); END_HIDE_OUTPUT(); - auto line = reader.next_line(PairTersoffTable::NPARAMS_PER_LINE); + auto *line = reader.next_line(PairTersoffTable::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairTersoffTable::NPARAMS_PER_LINE); } @@ -167,7 +167,7 @@ TEST_F(PotentialFileReaderTest, TersoffZBL) PotentialFileReader reader(lmp, "SiC.tersoff.zbl", "Tersoff/ZBL"); END_HIDE_OUTPUT(); - auto line = reader.next_line(PairTersoffZBL::NPARAMS_PER_LINE); + auto *line = reader.next_line(PairTersoffZBL::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairTersoffZBL::NPARAMS_PER_LINE); } @@ -178,7 +178,7 @@ TEST_F(PotentialFileReaderTest, GW) PotentialFileReader reader(lmp, "SiC.gw", "GW"); END_HIDE_OUTPUT(); - auto line = reader.next_line(PairGW::NPARAMS_PER_LINE); + auto *line = reader.next_line(PairGW::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairGW::NPARAMS_PER_LINE); } @@ -189,7 +189,7 @@ TEST_F(PotentialFileReaderTest, GWZBL) PotentialFileReader reader(lmp, "SiC.gw.zbl", "GW/ZBL"); END_HIDE_OUTPUT(); - auto line = reader.next_line(PairGWZBL::NPARAMS_PER_LINE); + auto *line = reader.next_line(PairGWZBL::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairGWZBL::NPARAMS_PER_LINE); } @@ -200,7 +200,7 @@ TEST_F(PotentialFileReaderTest, Nb3bHarmonic) PotentialFileReader reader(lmp, "MOH.nb3b.harmonic", "NB3B Harmonic"); END_HIDE_OUTPUT(); - auto line = reader.next_line(PairNb3bHarmonic::NPARAMS_PER_LINE); + auto *line = reader.next_line(PairNb3bHarmonic::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairNb3bHarmonic::NPARAMS_PER_LINE); } @@ -211,7 +211,7 @@ TEST_F(PotentialFileReaderTest, Vashishta) PotentialFileReader reader(lmp, "SiC.vashishta", "Vashishta"); END_HIDE_OUTPUT(); - auto line = reader.next_line(PairVashishta::NPARAMS_PER_LINE); + auto *line = reader.next_line(PairVashishta::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairVashishta::NPARAMS_PER_LINE); } diff --git a/unittest/formats/test_text_file_reader.cpp b/unittest/formats/test_text_file_reader.cpp index 8615b71b2a..687f6539f0 100644 --- a/unittest/formats/test_text_file_reader.cpp +++ b/unittest/formats/test_text_file_reader.cpp @@ -61,8 +61,8 @@ protected: TEST_F(TextFileReaderTest, nofile) { - ASSERT_THROW({ TextFileReader reader("text_reader_noexist.file", "test"); }, - FileReaderException); + ASSERT_THROW( + { TextFileReader reader("text_reader_noexist.file", "test"); }, FileReaderException); } // this test cannot work on windows due to its non unix-like permission system @@ -76,8 +76,8 @@ TEST_F(TextFileReaderTest, permissions) fputs("word\n", fp); fclose(fp); chmod("text_reader_noperms.file", 0); - ASSERT_THROW({ TextFileReader reader("text_reader_noperms.file", "test"); }, - FileReaderException); + ASSERT_THROW( + { TextFileReader reader("text_reader_noperms.file", "test"); }, FileReaderException); platform::unlink("text_reader_noperms.file"); } #endif @@ -93,8 +93,8 @@ TEST_F(TextFileReaderTest, usefp) FILE *fp = fopen("text_reader_two.file", "r"); ASSERT_NE(fp, nullptr); - auto reader = new TextFileReader(fp, "test"); - auto line = reader->next_line(); + auto *reader = new TextFileReader(fp, "test"); + auto *line = reader->next_line(); ASSERT_STREQ(line, "4 "); line = reader->next_line(1); ASSERT_STREQ(line, "4 0.5 "); @@ -120,7 +120,7 @@ TEST_F(TextFileReaderTest, comments) test_files(); TextFileReader reader("text_reader_two.file", "test"); reader.ignore_comments = true; - auto line = reader.next_line(); + auto *line = reader.next_line(); ASSERT_STREQ(line, "4 "); line = reader.next_line(1); ASSERT_STREQ(line, "4 0.5 "); @@ -141,7 +141,7 @@ TEST_F(TextFileReaderTest, nocomments) test_files(); TextFileReader reader("text_reader_one.file", "test"); reader.ignore_comments = false; - auto line = reader.next_line(); + auto *line = reader.next_line(); ASSERT_STREQ(line, "# test file 1 for text file reader\n"); line = reader.next_line(1); ASSERT_STREQ(line, "one\n"); diff --git a/unittest/fortran/wrap_configuration.cpp b/unittest/fortran/wrap_configuration.cpp index 08974d8a08..0161a80125 100644 --- a/unittest/fortran/wrap_configuration.cpp +++ b/unittest/fortran/wrap_configuration.cpp @@ -136,8 +136,8 @@ TEST_F(LAMMPS_configuration, has_package) }; // clang-format on - for (std::size_t i = 0; i < pkg_name.size(); i++) - EXPECT_EQ(f_lammps_has_package(pkg_name[i].c_str()), Info::has_package(pkg_name[i])); + for (const auto &i : pkg_name) + EXPECT_EQ(f_lammps_has_package(i.c_str()), Info::has_package(i)); } TEST_F(LAMMPS_configuration, package_count) diff --git a/unittest/fortran/wrap_create.cpp b/unittest/fortran/wrap_create.cpp index 260e6ba1f1..81c40f9700 100644 --- a/unittest/fortran/wrap_create.cpp +++ b/unittest/fortran/wrap_create.cpp @@ -34,7 +34,7 @@ TEST(open_no_mpi, no_args) void *handle = f_lammps_no_mpi_no_args(); std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_STREQ(output.substr(0, 6).c_str(), "LAMMPS"); - LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; + auto *lmp = (LAMMPS_NS::LAMMPS *)handle; EXPECT_EQ(lmp->world, MPI_COMM_WORLD); EXPECT_EQ(lmp->infile, stdin); EXPECT_EQ(lmp->screen, stdout); @@ -51,7 +51,7 @@ TEST(open_no_mpi, with_args) void *handle = f_lammps_no_mpi_with_args(); std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_STREQ(output.substr(0, 6).c_str(), "LAMMPS"); - LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; + auto *lmp = (LAMMPS_NS::LAMMPS *)handle; EXPECT_EQ(lmp->infile, stdin); EXPECT_EQ(lmp->screen, stdout); EXPECT_EQ(lmp->logfile, nullptr); @@ -70,10 +70,10 @@ TEST(fortran_open, no_args) void *handle = f_lammps_open_no_args(); std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_STREQ(output.substr(0, 6).c_str(), "LAMMPS"); - LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; + auto *lmp = (LAMMPS_NS::LAMMPS *)handle; - int f_comm = f_lammps_get_comm(); - MPI_Comm mycomm = MPI_Comm_f2c(f_comm); + int f_comm = f_lammps_get_comm(); + auto mycomm = MPI_Comm_f2c(f_comm); EXPECT_EQ(lmp->world, mycomm); EXPECT_EQ(lmp->infile, stdin); EXPECT_EQ(lmp->screen, stdout); @@ -90,10 +90,10 @@ TEST(fortran_open, with_args) void *handle = f_lammps_open_with_args(); std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_STREQ(output.substr(0, 6).c_str(), "LAMMPS"); - LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; + auto *lmp = (LAMMPS_NS::LAMMPS *)handle; - int f_comm = f_lammps_get_comm(); - MPI_Comm mycomm = MPI_Comm_f2c(f_comm); + int f_comm = f_lammps_get_comm(); + auto mycomm = MPI_Comm_f2c(f_comm); EXPECT_EQ(lmp->world, mycomm); EXPECT_EQ(lmp->infile, stdin); EXPECT_EQ(lmp->screen, stdout); diff --git a/unittest/fortran/wrap_create_atoms.cpp b/unittest/fortran/wrap_create_atoms.cpp index 3addbcf070..4d4692bd5e 100644 --- a/unittest/fortran/wrap_create_atoms.cpp +++ b/unittest/fortran/wrap_create_atoms.cpp @@ -1,8 +1,8 @@ // unit tests for creating atoms in a LAMMPS instance through the Fortran wrapper +#include "atom.h" #include "lammps.h" #include "library.h" -#include "atom.h" #include #include #include @@ -56,39 +56,39 @@ TEST_F(LAMMPS_create_atoms, create_three) #endif double **x, **v; EXPECT_EQ(lmp->atom->nlocal, 3); - tag = lmp->atom->tag; + tag = lmp->atom->tag; image = lmp->atom->image; - x = lmp->atom->x; - v = lmp->atom->v; + x = lmp->atom->x; + v = lmp->atom->v; f_lammps_create_three_atoms(); EXPECT_EQ(lmp->atom->nlocal, 6); for (int i = 0; i < lmp->atom->nlocal; i++) { if (tag[i] == 4) { - EXPECT_EQ(image[i],lammps_encode_image_flags(1,-1,3)); - EXPECT_DOUBLE_EQ(x[i][0],1.0); - EXPECT_DOUBLE_EQ(x[i][1],1.8); - EXPECT_DOUBLE_EQ(x[i][2],2.718281828); - EXPECT_DOUBLE_EQ(v[i][0],0.0); - EXPECT_DOUBLE_EQ(v[i][1],1.0); - EXPECT_DOUBLE_EQ(v[i][2],-1.0); + EXPECT_EQ(image[i], lammps_encode_image_flags(1, -1, 3)); + EXPECT_DOUBLE_EQ(x[i][0], 1.0); + EXPECT_DOUBLE_EQ(x[i][1], 1.8); + EXPECT_DOUBLE_EQ(x[i][2], 2.718281828); + EXPECT_DOUBLE_EQ(v[i][0], 0.0); + EXPECT_DOUBLE_EQ(v[i][1], 1.0); + EXPECT_DOUBLE_EQ(v[i][2], -1.0); } if (tag[i] == 5) { - EXPECT_EQ(image[i],lammps_encode_image_flags(-2,-2,1)); - EXPECT_DOUBLE_EQ(x[i][0],1.8); - EXPECT_DOUBLE_EQ(x[i][1],0.1); - EXPECT_DOUBLE_EQ(x[i][2],1.8); - EXPECT_DOUBLE_EQ(v[i][0],1.0); - EXPECT_DOUBLE_EQ(v[i][1],-1.0); - EXPECT_DOUBLE_EQ(v[i][2],3.0); + EXPECT_EQ(image[i], lammps_encode_image_flags(-2, -2, 1)); + EXPECT_DOUBLE_EQ(x[i][0], 1.8); + EXPECT_DOUBLE_EQ(x[i][1], 0.1); + EXPECT_DOUBLE_EQ(x[i][2], 1.8); + EXPECT_DOUBLE_EQ(v[i][0], 1.0); + EXPECT_DOUBLE_EQ(v[i][1], -1.0); + EXPECT_DOUBLE_EQ(v[i][2], 3.0); } if (tag[i] == 6) { - EXPECT_EQ(image[i],lammps_encode_image_flags(-2,0,0)); - EXPECT_DOUBLE_EQ(x[i][0],0.6); - EXPECT_DOUBLE_EQ(x[i][1],0.8); - EXPECT_DOUBLE_EQ(x[i][2],2.2); - EXPECT_DOUBLE_EQ(v[i][0],0.1); - EXPECT_DOUBLE_EQ(v[i][1],0.2); - EXPECT_DOUBLE_EQ(v[i][2],-0.2); + EXPECT_EQ(image[i], lammps_encode_image_flags(-2, 0, 0)); + EXPECT_DOUBLE_EQ(x[i][0], 0.6); + EXPECT_DOUBLE_EQ(x[i][1], 0.8); + EXPECT_DOUBLE_EQ(x[i][2], 2.2); + EXPECT_DOUBLE_EQ(v[i][0], 0.1); + EXPECT_DOUBLE_EQ(v[i][1], 0.2); + EXPECT_DOUBLE_EQ(v[i][2], -0.2); } } }; @@ -106,30 +106,30 @@ TEST_F(LAMMPS_create_atoms, create_two_more) EXPECT_EQ(lmp->atom->nlocal, 6); f_lammps_create_two_more(); EXPECT_EQ(lmp->atom->nlocal, 8); - tag = lmp->atom->tag; + tag = lmp->atom->tag; image = lmp->atom->image; - x = lmp->atom->x; - v = lmp->atom->v; + x = lmp->atom->x; + v = lmp->atom->v; for (int i = 0; i < lmp->atom->nlocal; i++) { if (tag[i] == 7) { - EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0)); - EXPECT_DOUBLE_EQ(x[i][0],0.1); - EXPECT_DOUBLE_EQ(x[i][1],1.9); - EXPECT_DOUBLE_EQ(x[i][2],3.8); - EXPECT_DOUBLE_EQ(v[i][0],0.0); - EXPECT_DOUBLE_EQ(v[i][1],0.0); - EXPECT_DOUBLE_EQ(v[i][2],0.0); + EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0)); + EXPECT_DOUBLE_EQ(x[i][0], 0.1); + EXPECT_DOUBLE_EQ(x[i][1], 1.9); + EXPECT_DOUBLE_EQ(x[i][2], 3.8); + EXPECT_DOUBLE_EQ(v[i][0], 0.0); + EXPECT_DOUBLE_EQ(v[i][1], 0.0); + EXPECT_DOUBLE_EQ(v[i][2], 0.0); } if (tag[i] == 8) { - EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0)); - EXPECT_DOUBLE_EQ(x[i][0],1.2); - EXPECT_DOUBLE_EQ(x[i][1],2.1); - EXPECT_DOUBLE_EQ(x[i][2],1.25); - EXPECT_DOUBLE_EQ(v[i][0],0.0); - EXPECT_DOUBLE_EQ(v[i][1],0.0); - EXPECT_DOUBLE_EQ(v[i][2],0.0); + EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0)); + EXPECT_DOUBLE_EQ(x[i][0], 1.2); + EXPECT_DOUBLE_EQ(x[i][1], 2.1); + EXPECT_DOUBLE_EQ(x[i][2], 1.25); + EXPECT_DOUBLE_EQ(v[i][0], 0.0); + EXPECT_DOUBLE_EQ(v[i][1], 0.0); + EXPECT_DOUBLE_EQ(v[i][2], 0.0); } - } + } }; TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall) @@ -149,30 +149,30 @@ TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall) f_lammps_create_two_more_small(); #endif EXPECT_EQ(lmp->atom->nlocal, 8); - tag = lmp->atom->tag; + tag = lmp->atom->tag; image = lmp->atom->image; - x = lmp->atom->x; - v = lmp->atom->v; + x = lmp->atom->x; + v = lmp->atom->v; for (int i = 0; i < lmp->atom->nlocal; i++) { if (tag[i] == 7) { - EXPECT_EQ(image[i],lammps_encode_image_flags(-1,0,0)); - EXPECT_DOUBLE_EQ(x[i][0],1.2); - EXPECT_DOUBLE_EQ(x[i][1],2.1); - EXPECT_DOUBLE_EQ(x[i][2],1.25); - EXPECT_DOUBLE_EQ(v[i][0],0.0); - EXPECT_DOUBLE_EQ(v[i][1],0.0); - EXPECT_DOUBLE_EQ(v[i][2],0.0); + EXPECT_EQ(image[i], lammps_encode_image_flags(-1, 0, 0)); + EXPECT_DOUBLE_EQ(x[i][0], 1.2); + EXPECT_DOUBLE_EQ(x[i][1], 2.1); + EXPECT_DOUBLE_EQ(x[i][2], 1.25); + EXPECT_DOUBLE_EQ(v[i][0], 0.0); + EXPECT_DOUBLE_EQ(v[i][1], 0.0); + EXPECT_DOUBLE_EQ(v[i][2], 0.0); } if (tag[i] == 8) { - EXPECT_EQ(image[i],lammps_encode_image_flags(1,0,0)); - EXPECT_DOUBLE_EQ(x[i][0],0.1); - EXPECT_DOUBLE_EQ(x[i][1],1.9); - EXPECT_DOUBLE_EQ(x[i][2],3.8); - EXPECT_DOUBLE_EQ(v[i][0],0.0); - EXPECT_DOUBLE_EQ(v[i][1],0.0); - EXPECT_DOUBLE_EQ(v[i][2],0.0); + EXPECT_EQ(image[i], lammps_encode_image_flags(1, 0, 0)); + EXPECT_DOUBLE_EQ(x[i][0], 0.1); + EXPECT_DOUBLE_EQ(x[i][1], 1.9); + EXPECT_DOUBLE_EQ(x[i][2], 3.8); + EXPECT_DOUBLE_EQ(v[i][0], 0.0); + EXPECT_DOUBLE_EQ(v[i][1], 0.0); + EXPECT_DOUBLE_EQ(v[i][2], 0.0); } - } + } }; TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall2) @@ -192,28 +192,28 @@ TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall2) f_lammps_create_two_more_small2(); #endif EXPECT_EQ(lmp->atom->nlocal, 8); - tag = lmp->atom->tag; + tag = lmp->atom->tag; image = lmp->atom->image; - x = lmp->atom->x; - v = lmp->atom->v; + x = lmp->atom->x; + v = lmp->atom->v; for (int i = 0; i < lmp->atom->nlocal; i++) { if (tag[i] == 7) { - EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0)); - EXPECT_DOUBLE_EQ(x[i][0],1.2); - EXPECT_DOUBLE_EQ(x[i][1],2.1); - EXPECT_DOUBLE_EQ(x[i][2],1.25); - EXPECT_DOUBLE_EQ(v[i][0],0.0); - EXPECT_DOUBLE_EQ(v[i][1],0.0); - EXPECT_DOUBLE_EQ(v[i][2],0.0); + EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0)); + EXPECT_DOUBLE_EQ(x[i][0], 1.2); + EXPECT_DOUBLE_EQ(x[i][1], 2.1); + EXPECT_DOUBLE_EQ(x[i][2], 1.25); + EXPECT_DOUBLE_EQ(v[i][0], 0.0); + EXPECT_DOUBLE_EQ(v[i][1], 0.0); + EXPECT_DOUBLE_EQ(v[i][2], 0.0); } if (tag[i] == 8) { - EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0)); - EXPECT_DOUBLE_EQ(x[i][0],0.1); - EXPECT_DOUBLE_EQ(x[i][1],1.9); - EXPECT_DOUBLE_EQ(x[i][2],3.8); - EXPECT_DOUBLE_EQ(v[i][0],0.0); - EXPECT_DOUBLE_EQ(v[i][1],0.0); - EXPECT_DOUBLE_EQ(v[i][2],0.0); + EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0)); + EXPECT_DOUBLE_EQ(x[i][0], 0.1); + EXPECT_DOUBLE_EQ(x[i][1], 1.9); + EXPECT_DOUBLE_EQ(x[i][2], 3.8); + EXPECT_DOUBLE_EQ(v[i][0], 0.0); + EXPECT_DOUBLE_EQ(v[i][1], 0.0); + EXPECT_DOUBLE_EQ(v[i][2], 0.0); } - } + } }; diff --git a/unittest/fortran/wrap_extract_fix.cpp b/unittest/fortran/wrap_extract_fix.cpp index bbb535c1e7..ec49e290ac 100644 --- a/unittest/fortran/wrap_extract_fix.cpp +++ b/unittest/fortran/wrap_extract_fix.cpp @@ -51,7 +51,7 @@ protected: TEST_F(LAMMPS_extract_fix, global_scalar) { f_lammps_setup_extract_fix(); - double *scalar = + auto *scalar = (double *)lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR, -1, -1); EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_scalar(), *scalar); lammps_free(scalar); @@ -60,11 +60,11 @@ TEST_F(LAMMPS_extract_fix, global_scalar) TEST_F(LAMMPS_extract_fix, global_vector) { f_lammps_setup_extract_fix(); - double *x = + auto *x = (double *)lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, -1); - double *y = + auto *y = (double *)lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, -1); - double *z = + auto *z = (double *)lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 2, -1); EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_vector(1), *x); EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_vector(2), *y); diff --git a/unittest/fortran/wrap_extract_variable.cpp b/unittest/fortran/wrap_extract_variable.cpp index b1f79e149a..cf8b3bd5c0 100644 --- a/unittest/fortran/wrap_extract_variable.cpp +++ b/unittest/fortran/wrap_extract_variable.cpp @@ -121,7 +121,7 @@ TEST_F(LAMMPS_extract_variable, loop_pad) char str[10]; char *fstr; for (i = 1; i <= 10; i++) { - std::sprintf(str, "%02d", i); + std::snprintf(str, 10, "%02d", i); fstr = f_lammps_extract_variable_loop_pad(); EXPECT_STREQ(fstr, str); std::free(fstr); @@ -170,7 +170,7 @@ TEST_F(LAMMPS_extract_variable, format) char str[16]; char *fstr; for (i = 1; i <= 10; i++) { - std::sprintf(str, "%.6G", std::exp(i)); + std::snprintf(str, 16, "%.6G", std::exp(i)); fstr = f_lammps_extract_variable_format(); EXPECT_STREQ(fstr, str); std::free(fstr); @@ -185,7 +185,7 @@ TEST_F(LAMMPS_extract_variable, format_pad) char str[16]; char *fstr; for (i = 1; i <= 10; i++) { - std::sprintf(str, "%08.6G", std::exp(i)); + std::snprintf(str, 16, "%08.6G", std::exp(i)); fstr = f_lammps_extract_variable_format_pad(); EXPECT_STREQ(fstr, str); std::free(fstr); diff --git a/unittest/fortran/wrap_fixexternal.cpp b/unittest/fortran/wrap_fixexternal.cpp index 694aceb009..1a709018c7 100644 --- a/unittest/fortran/wrap_fixexternal.cpp +++ b/unittest/fortran/wrap_fixexternal.cpp @@ -18,7 +18,7 @@ void f_lammps_close(); void f_lammps_setup_fix_external_callback(); void f_lammps_setup_fix_external_array(); void f_lammps_set_fix_external_callbacks(); -void f_lammps_get_force(int, double*); +void f_lammps_get_force(int, double *); void f_lammps_reverse_direction(); void f_lammps_find_forces(); void f_lammps_add_energy(); @@ -59,11 +59,11 @@ TEST_F(LAMMPS_fixexternal, callback) f_lammps_set_fix_external_callbacks(); lammps_command(lmp, "run 0"); double f[3]; - f_lammps_get_force(1,f); + f_lammps_get_force(1, f); EXPECT_DOUBLE_EQ(f[0], 3.0); EXPECT_DOUBLE_EQ(f[1], -3.0); EXPECT_DOUBLE_EQ(f[2], 3.75); - f_lammps_get_force(2,f); + f_lammps_get_force(2, f); EXPECT_DOUBLE_EQ(f[0], -3.0); EXPECT_DOUBLE_EQ(f[1], 3.0); EXPECT_DOUBLE_EQ(f[2], -3.75); @@ -71,11 +71,11 @@ TEST_F(LAMMPS_fixexternal, callback) f_lammps_reverse_direction(); f_lammps_set_fix_external_callbacks(); lammps_command(lmp, "run 0"); - f_lammps_get_force(1,f); + f_lammps_get_force(1, f); EXPECT_DOUBLE_EQ(f[0], -1.0); EXPECT_DOUBLE_EQ(f[1], 1.0); EXPECT_DOUBLE_EQ(f[2], -1.25); - f_lammps_get_force(2,f); + f_lammps_get_force(2, f); EXPECT_DOUBLE_EQ(f[0], 1.0); EXPECT_DOUBLE_EQ(f[1], -1.0); EXPECT_DOUBLE_EQ(f[2], 1.25); @@ -85,7 +85,7 @@ TEST_F(LAMMPS_fixexternal, array) { f_lammps_setup_fix_external_array(); double **f; - f = (double**) lammps_extract_atom(lmp, "f"); + f = (double **)lammps_extract_atom(lmp, "f"); f_lammps_find_forces(); lammps_command(lmp, "run 0"); EXPECT_DOUBLE_EQ(f[0][0], 14.0); @@ -112,19 +112,19 @@ TEST_F(LAMMPS_fixexternal, virial_global) double virial[6], volume; f_lammps_set_virial(); lammps_command(lmp, "run 0"); - volume = lammps_get_thermo(lmp, "vol"); + volume = lammps_get_thermo(lmp, "vol"); virial[0] = lammps_get_thermo(lmp, "pxx"); virial[1] = lammps_get_thermo(lmp, "pyy"); virial[2] = lammps_get_thermo(lmp, "pzz"); virial[3] = lammps_get_thermo(lmp, "pxy"); virial[4] = lammps_get_thermo(lmp, "pxz"); virial[5] = lammps_get_thermo(lmp, "pyz"); - EXPECT_DOUBLE_EQ(virial[0], 1.0/volume); - EXPECT_DOUBLE_EQ(virial[1], 2.0/volume); - EXPECT_DOUBLE_EQ(virial[2], 2.5/volume); - EXPECT_DOUBLE_EQ(virial[3], -1.0/volume); - EXPECT_DOUBLE_EQ(virial[4], -2.25/volume); - EXPECT_DOUBLE_EQ(virial[5], -3.02/volume); + EXPECT_DOUBLE_EQ(virial[0], 1.0 / volume); + EXPECT_DOUBLE_EQ(virial[1], 2.0 / volume); + EXPECT_DOUBLE_EQ(virial[2], 2.5 / volume); + EXPECT_DOUBLE_EQ(virial[3], -1.0 / volume); + EXPECT_DOUBLE_EQ(virial[4], -2.25 / volume); + EXPECT_DOUBLE_EQ(virial[5], -3.02 / volume); }; TEST_F(LAMMPS_fixexternal, energy_peratom) @@ -135,13 +135,12 @@ TEST_F(LAMMPS_fixexternal, energy_peratom) double energy; lammps_command(lmp, "run 0"); int nlocal = lammps_extract_setting(lmp, "nlocal"); - for (int i = 1; i <= nlocal; i++) - { + for (int i = 1; i <= nlocal; i++) { energy = f_lammps_find_peratom_energy(i); if (i == 1) - EXPECT_DOUBLE_EQ(energy, 1.0); + EXPECT_DOUBLE_EQ(energy, 1.0); else - EXPECT_DOUBLE_EQ(energy, 10.0); + EXPECT_DOUBLE_EQ(energy, 10.0); } }; @@ -153,26 +152,22 @@ TEST_F(LAMMPS_fixexternal, virial_peratom) double virial[6]; lammps_command(lmp, "run 0"); int nlocal = lammps_extract_setting(lmp, "nlocal"); - for (int i = 1; i <= nlocal; i++) - { + for (int i = 1; i <= nlocal; i++) { f_lammps_find_peratom_virial(virial, i); - if (i == 1) - { - EXPECT_DOUBLE_EQ(virial[0], -1.0); - EXPECT_DOUBLE_EQ(virial[1], -2.0); - EXPECT_DOUBLE_EQ(virial[2], 1.0); - EXPECT_DOUBLE_EQ(virial[3], 2.0); - EXPECT_DOUBLE_EQ(virial[4], -3.0); - EXPECT_DOUBLE_EQ(virial[5], 3.0); - } - else - { - EXPECT_DOUBLE_EQ(virial[0], -10.0); - EXPECT_DOUBLE_EQ(virial[1], -20.0); - EXPECT_DOUBLE_EQ(virial[2], 10.0); - EXPECT_DOUBLE_EQ(virial[3], 20.0); - EXPECT_DOUBLE_EQ(virial[4], -30.0); - EXPECT_DOUBLE_EQ(virial[5], 30.0); + if (i == 1) { + EXPECT_DOUBLE_EQ(virial[0], -1.0); + EXPECT_DOUBLE_EQ(virial[1], -2.0); + EXPECT_DOUBLE_EQ(virial[2], 1.0); + EXPECT_DOUBLE_EQ(virial[3], 2.0); + EXPECT_DOUBLE_EQ(virial[4], -3.0); + EXPECT_DOUBLE_EQ(virial[5], 3.0); + } else { + EXPECT_DOUBLE_EQ(virial[0], -10.0); + EXPECT_DOUBLE_EQ(virial[1], -20.0); + EXPECT_DOUBLE_EQ(virial[2], 10.0); + EXPECT_DOUBLE_EQ(virial[3], 20.0); + EXPECT_DOUBLE_EQ(virial[4], -30.0); + EXPECT_DOUBLE_EQ(virial[5], 30.0); } } }; @@ -184,11 +179,9 @@ TEST_F(LAMMPS_fixexternal, vector) f_lammps_fixexternal_set_vector(); lammps_command(lmp, "run 0"); double *v; - for (int i = 0; i < 8; i++) - { - v = (double*) lammps_extract_fix(lmp, "ext2", LMP_STYLE_GLOBAL, - LMP_TYPE_VECTOR, i, 1); - EXPECT_DOUBLE_EQ(i+1, *v); - std::free(v); + for (int i = 0; i < 8; i++) { + v = (double *)lammps_extract_fix(lmp, "ext2", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, i, 1); + EXPECT_DOUBLE_EQ(i + 1, *v); + std::free(v); } }; diff --git a/unittest/fortran/wrap_gather_scatter.cpp b/unittest/fortran/wrap_gather_scatter.cpp index 1578f0e138..adc01d64b1 100644 --- a/unittest/fortran/wrap_gather_scatter.cpp +++ b/unittest/fortran/wrap_gather_scatter.cpp @@ -277,7 +277,7 @@ TEST_F(LAMMPS_gather_scatter, gather_compute) lammps_command(lmp, "run 0"); int natoms = lmp->atom->natoms; int *tag = lmp->atom->tag; - double *pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR); + auto *pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR); for (int i = 0; i < natoms; i++) EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]); #endif @@ -292,7 +292,7 @@ TEST_F(LAMMPS_gather_scatter, gather_compute_concat) lammps_command(lmp, "run 0"); int natoms = lmp->atom->natoms; int *tag = lmp->atom->tag; - double *pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR); + auto *pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR); for (int i = 0; i < natoms; i++) EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]); #endif @@ -305,11 +305,11 @@ TEST_F(LAMMPS_gather_scatter, gather_compute_subset) #else f_lammps_setup_gather_scatter(); lammps_command(lmp, "run 0"); - int ids[2] = {3, 1}; - int *tag = lmp->atom->tag; - double pe[2] = {0.0, 0.0}; - int nlocal = lammps_extract_setting(lmp, "nlocal"); - double *pa_pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR); + int ids[2] = {3, 1}; + int *tag = lmp->atom->tag; + double pe[2] = {0.0, 0.0}; + int nlocal = lammps_extract_setting(lmp, "nlocal"); + auto *pa_pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR); for (int i = 0; i < nlocal; i++) { if (tag[i] == ids[0]) pe[0] = pa_pe[i]; @@ -330,10 +330,10 @@ TEST_F(LAMMPS_gather_scatter, scatter_compute) #else f_lammps_setup_gather_scatter(); int natoms = lmp->atom->natoms; - double *pe = new double[natoms]; + auto *pe = new double[natoms]; lammps_command(lmp, "run 0"); lammps_gather(lmp, "c_pe", 1, 1, pe); - double *old_pe = new double[natoms]; + auto *old_pe = new double[natoms]; for (int i = 0; i < natoms; i++) old_pe[i] = pe[i]; EXPECT_DOUBLE_EQ(pe[0], old_pe[0]); @@ -356,10 +356,10 @@ TEST_F(LAMMPS_gather_scatter, scatter_subset_compute) #else f_lammps_setup_gather_scatter(); int natoms = lmp->atom->natoms; - double *pe = new double[natoms]; + auto *pe = new double[natoms]; lammps_command(lmp, "run 0"); lammps_gather(lmp, "c_pe", 1, 1, pe); - double *old_pe = new double[natoms]; + auto *old_pe = new double[natoms]; for (int i = 0; i < natoms; i++) old_pe[i] = pe[i]; EXPECT_DOUBLE_EQ(pe[0], old_pe[0]); diff --git a/unittest/fortran/wrap_neighlist.cpp b/unittest/fortran/wrap_neighlist.cpp index ce09dcccb6..7a08cd61e5 100644 --- a/unittest/fortran/wrap_neighlist.cpp +++ b/unittest/fortran/wrap_neighlist.cpp @@ -1,14 +1,14 @@ // unit tests for accessing neighbor lists in a LAMMPS instance through the Fortran wrapper +#include "force.h" +#include "info.h" #include "lammps.h" #include "library.h" -#include "force.h" #include "modify.h" -#include "neighbor.h" #include "neigh_list.h" -#include "info.h" -//#include -//#include +#include "neighbor.h" +// #include +// #include #include #include @@ -33,13 +33,15 @@ protected: LAMMPS_neighbors() = default; ~LAMMPS_neighbors() override = default; - void SetUp() override { + void SetUp() override + { ::testing::internal::CaptureStdout(); lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args(); std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS ("); } - void TearDown() override { + void TearDown() override + { ::testing::internal::CaptureStdout(); f_lammps_close(); std::string output = ::testing::internal::GetCapturedStdout(); @@ -52,14 +54,13 @@ TEST_F(LAMMPS_neighbors, pair) { f_lammps_setup_neigh_tests(); int pair_neighlist = f_lammps_pair_neighlist_test(); - Pair *pair = lmp->force->pair_match("lj/cut",1,0); - int index = -2; + Pair *pair = lmp->force->pair_match("lj/cut", 1, 0); + int index = -2; if (pair != nullptr) { for (int i = 0; i < lmp->neighbor->nlist; i++) { NeighList *list = lmp->neighbor->lists[i]; - if ((list->requestor_type == NeighList::PAIR) - and (pair == list->requestor) - and (list->id == 0)) { + if ((list->requestor_type == NeighList::PAIR) and (pair == list->requestor) and + (list->id == 0)) { index = i; break; } @@ -72,16 +73,16 @@ TEST_F(LAMMPS_neighbors, fix) { if (not Info::has_package("REPLICA")) GTEST_SKIP(); f_lammps_setup_neigh_tests(); - auto fix = lmp->modify->get_fix_by_id("f"); + auto *fix = lmp->modify->get_fix_by_id("f"); EXPECT_NE(fix, nullptr); int ilist = -2; for (int i = 0; i < lmp->neighbor->nlist; i++) { - NeighList *list = lmp->neighbor->lists[i]; - if ( (list->requestor_type == NeighList::FIX) - and (fix == list->requestor) and (list->id == 0) ) { - ilist = i; - break; - } + NeighList *list = lmp->neighbor->lists[i]; + if ((list->requestor_type == NeighList::FIX) and (fix == list->requestor) and + (list->id == 0)) { + ilist = i; + break; + } } EXPECT_EQ(ilist, f_lammps_fix_neighlist_test()); }; @@ -89,13 +90,13 @@ TEST_F(LAMMPS_neighbors, fix) TEST_F(LAMMPS_neighbors, compute) { f_lammps_setup_neigh_tests(); - auto compute = lmp->modify->get_compute_by_id("c"); - EXPECT_NE(compute,nullptr); + auto *compute = lmp->modify->get_compute_by_id("c"); + EXPECT_NE(compute, nullptr); int ilist = -2; - for (int i=0; i < lmp->neighbor->nlist; i++) { + for (int i = 0; i < lmp->neighbor->nlist; i++) { NeighList *list = lmp->neighbor->lists[i]; - if ( (list->requestor_type == NeighList::COMPUTE) - and (compute == list->requestor) and (list->id == 0) ) { + if ((list->requestor_type == NeighList::COMPUTE) and (compute == list->requestor) and + (list->id == 0)) { ilist = i; break; } @@ -107,17 +108,17 @@ TEST_F(LAMMPS_neighbors, numelements) { f_lammps_setup_neigh_tests(); int num_neigh = 0; - int pair_id = f_lammps_pair_neighlist_test(); - num_neigh = f_lammps_neighlist_num_elements(pair_id); + int pair_id = f_lammps_pair_neighlist_test(); + num_neigh = f_lammps_neighlist_num_elements(pair_id); EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, pair_id)); if (Info::has_package("REPLICA")) { - int fix_id = f_lammps_fix_neighlist_test(); - num_neigh = f_lammps_neighlist_num_elements(fix_id); - EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, fix_id)); + int fix_id = f_lammps_fix_neighlist_test(); + num_neigh = f_lammps_neighlist_num_elements(fix_id); + EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, fix_id)); } int compute_id = f_lammps_compute_neighlist_test(); - num_neigh = f_lammps_neighlist_num_elements(compute_id); + num_neigh = f_lammps_neighlist_num_elements(compute_id); EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, compute_id)); }; -} // LAMMPS_NS +} // namespace LAMMPS_NS diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py index f11ac11da9..3a222dde5a 100644 --- a/unittest/python/python-commands.py +++ b/unittest/python/python-commands.py @@ -580,6 +580,37 @@ create_atoms 1 single & "Press" : 0.0} self.assertDictEqual(self.lmp.last_thermo(), ref) + def test_extract_setting(self): + self.assertEqual(self.lmp.extract_setting("dimension"), 3) + self.assertEqual(self.lmp.extract_setting("box_exist"), 0) + self.assertEqual(self.lmp.extract_setting("kokkos_active"), 0) + self.assertEqual(self.lmp.extract_setting("kokkos_nthreads"), 0) + self.assertEqual(self.lmp.extract_setting("kokkos_ngpus"), 0) + self.lmp.command("region box block -1 1 -2 2 -3 3") + self.lmp.command("create_box 1 box") + self.lmp.command("special_bonds lj 0.0 0.5 0.8 coul 0.1 0.5 1.0") + self.assertEqual(self.lmp.extract_setting("newton_bond"), 1) + self.assertEqual(self.lmp.extract_setting("newton_pair"), 1) + self.assertEqual(self.lmp.extract_setting("triclinic"), 0) + self.assertEqual(self.lmp.extract_setting("universe_rank"), 0) + self.assertEqual(self.lmp.extract_setting("universe_size"), 1) + self.assertEqual(self.lmp.extract_setting("world_rank"), 0) + self.assertEqual(self.lmp.extract_setting("world_size"), 1) + self.assertEqual(self.lmp.extract_setting("triclinic"), 0) + self.assertEqual(self.lmp.extract_setting("comm_style"), 0) + self.assertEqual(self.lmp.extract_setting("comm_layout"), 0) + self.assertEqual(self.lmp.extract_setting("comm_mode"), 0) + self.assertEqual(self.lmp.extract_setting("ghost_velocity"), 0) + self.lmp.command("comm_style tiled") + self.lmp.command("comm_modify vel yes") + self.lmp.command("mass 1 1.0") + self.lmp.command("run 0 post no") + self.lmp.command("balance 0.1 rcb") + self.assertEqual(self.lmp.extract_setting("comm_style"), 1) + self.assertEqual(self.lmp.extract_setting("comm_layout"), 2) + self.assertEqual(self.lmp.extract_setting("comm_mode"), 0) + self.assertEqual(self.lmp.extract_setting("ghost_velocity"), 1) + def test_extract_global(self): self.lmp.command("region box block -1 1 -2 2 -3 3") self.lmp.command("create_box 1 box") @@ -628,6 +659,13 @@ create_atoms 1 single & self.assertEqual(self.lmp.extract_global("sublo_lambda"), [0.0, 0.0, 0.0]) self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0]) + # processor grid + self.assertEqual(self.lmp.extract_global("procgrid"), [1,1,1]) + self.lmp.command("comm_style tiled") + self.lmp.command("run 0 post no") + self.lmp.command("balance 0.1 rcb") + self.assertEqual(self.lmp.extract_global("procgrid"), None) + def test_create_atoms(self): self.lmp.command("boundary f p m") self.lmp.command("region box block 0 10 0 10 0 10") diff --git a/unittest/python/python-pylammps.py b/unittest/python/python-pylammps.py index 9e691b1b8c..3a7f0dc9cf 100644 --- a/unittest/python/python-pylammps.py +++ b/unittest/python/python-pylammps.py @@ -119,6 +119,10 @@ class PythonPyLammps(unittest.TestCase): self.assertEqual(self.pylmp.communication.comm_style,'brick') self.assertEqual(self.pylmp.communication.comm_layout,'uniform') self.assertEqual(self.pylmp.communication.nprocs,1) + self.assertEqual(self.pylmp.communication.nthreads,1) + self.assertEqual(self.pylmp.communication.procgrid,[1,1,1]) + self.assertEqual(self.pylmp.communication.proc_grid,[1,1,1]) + self.assertEqual(self.pylmp.communication.ghost_velocity,0) self.assertEqual(len(self.pylmp.computes),3) self.assertEqual(self.pylmp.computes[0]['name'], 'thermo_temp') self.assertEqual(self.pylmp.computes[0]['style'], 'temp') @@ -137,6 +141,11 @@ class PythonPyLammps(unittest.TestCase): self.assertEqual(self.pylmp.fixes[0]['group'], 'all') self.pylmp.group('none','empty') self.assertEqual(len(self.pylmp.groups),2) + self.pylmp.comm_style('tiled') + self.pylmp.mass('*',1.0) + self.pylmp.run('0','post','no') + self.pylmp.balance(0.1,'rcb') + self.assertEqual(self.pylmp.communication.procgrid,None) if __name__ == "__main__": unittest.main() diff --git a/unittest/python/test_python_package.cpp b/unittest/python/test_python_package.cpp index f998ebbcd8..7d3382d46f 100644 --- a/unittest/python/test_python_package.cpp +++ b/unittest/python/test_python_package.cpp @@ -342,7 +342,7 @@ TEST_F(FixPythonInvokeTest, post_force) if (line == "PYTHON_POST_FORCE") ++count; } - ASSERT_EQ(count, 5); + ASSERT_EQ(count, 6); } } // namespace LAMMPS_NS diff --git a/unittest/testing/core.h b/unittest/testing/core.h index 8f1a84d2d8..79a2560fae 100644 --- a/unittest/testing/core.h +++ b/unittest/testing/core.h @@ -107,7 +107,7 @@ public: protected: std::string testbinary = "LAMMPSTest"; - LAMMPS::argv args = {"-log", "none", "-echo", "screen", "-nocite"}; + LAMMPS::argv args = {"-log", "none", "-echo", "screen", "-nocite"}; LAMMPS *lmp; Info *info; diff --git a/unittest/utils/test_lepton.cpp b/unittest/utils/test_lepton.cpp index 55d3bf8351..9e8b75af57 100644 --- a/unittest/utils/test_lepton.cpp +++ b/unittest/utils/test_lepton.cpp @@ -130,7 +130,10 @@ TEST(LeptonCustomFunction, zbl) class ExampleFunction : public Lepton::CustomFunction { int getNumArguments() const override { return 2; } - double evaluate(const double *arguments) const override { return 2.0 * arguments[0] * arguments[1]; } + double evaluate(const double *arguments) const override + { + return 2.0 * arguments[0] * arguments[1]; + } double evaluateDerivative(const double *arguments, const int *derivOrder) const override { if (derivOrder[0] == 1) { diff --git a/unittest/utils/test_lmptype.cpp b/unittest/utils/test_lmptype.cpp index 383c9d4b2c..a14f3a2cab 100644 --- a/unittest/utils/test_lmptype.cpp +++ b/unittest/utils/test_lmptype.cpp @@ -24,7 +24,7 @@ TEST(Types, ubuf) { double buf[3]; double d1 = 0.1; - int i1 = -10; + int i1 = -10; #if defined(LAMMPS_SMALLSMALL) bigint b1 = 2048; #else @@ -43,14 +43,14 @@ TEST(Types, multitype) { multitype m[7]; int64_t b1 = (3L << 48) - 1; - int i1 = 20; - double d1 = 0.1; + int i1 = 20; + double d1 = 0.1; m[0] = b1; m[1] = i1; m[2] = d1; - m[3] = (bigint) -((1L << 40) + (1L << 50)); + m[3] = (bigint) - ((1L << 40) + (1L << 50)); m[4] = -1023; m[5] = -2.225; @@ -72,7 +72,7 @@ TEST(Types, multitype) EXPECT_EQ(m[2].data.d, d1); #if !defined(LAMMPS_SMALLSMALL) - EXPECT_EQ(m[3].data.b, -((1L << 40) + (1L << 50))); + EXPECT_EQ(m[3].data.b, -((1L << 40) + (1L << 50))); #endif EXPECT_EQ(m[4].data.i, -1023); EXPECT_EQ(m[5].data.d, -2.225); diff --git a/unittest/utils/test_math_eigen_impl.cpp b/unittest/utils/test_math_eigen_impl.cpp index b38438d1f7..497e468ac7 100644 --- a/unittest/utils/test_math_eigen_impl.cpp +++ b/unittest/utils/test_math_eigen_impl.cpp @@ -385,9 +385,9 @@ void TestJacobi(int n, //::SORT_INCREASING_ABS_EVALS); #else ecalc.Diagonalize(M, evals, evecs, - Jacobi::SORT_INCREASING_ABS_EVALS); #endif @@ -488,7 +488,7 @@ void TestJacobi(int n, //::SORT_DECREASING_ABS_EVALS); #else ecalc.Diagonalize(M, evals, evecs, - Jacobi::SORT_DECREASING_ABS_EVALS); #endif @@ -511,7 +511,7 @@ void TestJacobi(int n, //::SORT_INCREASING_EVALS); #else ecalc.Diagonalize(M, evals, evecs, - Jacobi::SORT_INCREASING_EVALS); #endif for (int i = 1; i < n; i++) @@ -533,8 +533,8 @@ void TestJacobi(int n, //::DO_NOT_SORT); #else ecalc.Diagonalize( - M, evals, evecs, - Jacobi::DO_NOT_SORT); + M, evals, evecs, + Jacobi::DO_NOT_SORT); #endif } // if (test_code_coverage) diff --git a/unittest/utils/test_tokenizer.cpp b/unittest/utils/test_tokenizer.cpp index 49cc771a25..6db4a5fe5e 100644 --- a/unittest/utils/test_tokenizer.cpp +++ b/unittest/utils/test_tokenizer.cpp @@ -173,6 +173,49 @@ TEST(Tokenizer, default_separators) ASSERT_EQ(t.count(), 2); } +TEST(Tokenizer, contains) +{ + Tokenizer values("test word"); + ASSERT_TRUE(values.contains("test")); + ASSERT_TRUE(values.contains("word")); + values = Tokenizer("Triangles"); + ASSERT_TRUE(values.contains("angles")); + ASSERT_TRUE(values.contains("Triangles")); +} + +TEST(Tokenizer, not_contains) +{ + Tokenizer values("test word"); + ASSERT_FALSE(values.contains("test2")); +} + +TEST(Tokenizer, matches) +{ + Tokenizer values("test word"); + ASSERT_TRUE(values.matches("test")); + ASSERT_TRUE(values.matches("^test")); + ASSERT_TRUE(values.matches("word")); + ASSERT_TRUE(values.matches("word$")); + ASSERT_TRUE(values.matches("^\\s*\\S+\\s+word")); + values = Tokenizer("Triangles"); + ASSERT_TRUE(values.matches("^\\s*Triangles\\s*$")); + values = Tokenizer("\t20\tatoms"); + ASSERT_TRUE(values.matches("^\\s*\\d+\\s+atoms\\s*$")); +} + +TEST(Tokenizer, not_matches) +{ + Tokenizer values("test word"); + ASSERT_FALSE(values.matches("test2")); + ASSERT_FALSE(values.matches("^word")); + ASSERT_FALSE(values.matches("^ ")); + ASSERT_FALSE(values.matches(" $")); + values = Tokenizer("Triangles"); + ASSERT_FALSE(values.matches("^\\s*\\S+\\s+angles")); + values = Tokenizer("\t0x20\tatoms"); + ASSERT_FALSE(values.matches("^\\s*\\d+\\s+atoms\\s*$")); +} + TEST(Tokenizer, as_vector1) { Tokenizer t(" \r\n test \t word \f"); @@ -338,6 +381,9 @@ TEST(ValueTokenizer, contains) ValueTokenizer values("test word"); ASSERT_TRUE(values.contains("test")); ASSERT_TRUE(values.contains("word")); + values = ValueTokenizer("Triangles"); + ASSERT_TRUE(values.contains("angles")); + ASSERT_TRUE(values.contains("Triangles")); } TEST(ValueTokenizer, not_contains) @@ -346,6 +392,33 @@ TEST(ValueTokenizer, not_contains) ASSERT_FALSE(values.contains("test2")); } +TEST(ValueTokenizer, matches) +{ + ValueTokenizer values("test word"); + ASSERT_TRUE(values.matches("test")); + ASSERT_TRUE(values.matches("^test")); + ASSERT_TRUE(values.matches("word")); + ASSERT_TRUE(values.matches("word$")); + ASSERT_TRUE(values.matches("^\\s*\\S+\\s+word")); + values = ValueTokenizer("Triangles"); + ASSERT_TRUE(values.matches("^\\s*Triangles\\s*$")); + values = ValueTokenizer("\t20\tatoms"); + ASSERT_TRUE(values.matches("^\\s*\\d+\\s+atoms\\s*$")); +} + +TEST(ValueTokenizer, not_matches) +{ + ValueTokenizer values("test word"); + ASSERT_FALSE(values.matches("test2")); + ASSERT_FALSE(values.matches("^word")); + ASSERT_FALSE(values.matches("^ ")); + ASSERT_FALSE(values.matches(" $")); + values = ValueTokenizer("Triangles"); + ASSERT_FALSE(values.matches("^\\s*\\S+\\s+angles")); + values = ValueTokenizer("\t0x20\tatoms"); + ASSERT_FALSE(values.matches("^\\s*\\d+\\s+atoms\\s*$")); +} + TEST(ValueTokenizer, missing_int) { ValueTokenizer values("10"); diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index 58940f6600..c486d0cf3e 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -1061,6 +1061,16 @@ TEST(Utils, timespec2seconds_hhmmss) ASSERT_DOUBLE_EQ(utils::timespec2seconds("2:10:45"), 7845.0); } +TEST(Utils, timespec2seconds_ssfraction) +{ + ASSERT_DOUBLE_EQ(utils::timespec2seconds("5.2"), 5.2); +} + +TEST(Utils, timespec2seconds_mmfraction) +{ + ASSERT_DOUBLE_EQ(utils::timespec2seconds("2.5:10"), 160.0); +} + TEST(Utils, timespec2seconds_invalid) { ASSERT_DOUBLE_EQ(utils::timespec2seconds("2:aa:45"), -1.0);