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/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml index f9c2a838d6..b0bc4b2727 100644 --- a/.github/workflows/unittest-macos.yml +++ b/.github/workflows/unittest-macos.yml @@ -15,7 +15,7 @@ jobs: build: name: MacOS Unit Test if: ${{ github.repository == 'lammps/lammps' }} - runs-on: macos-latest + runs-on: macos-13 env: CCACHE_DIR: ${{ github.workspace }}/.ccache @@ -43,6 +43,8 @@ jobs: working-directory: build run: | ccache -z + python3 -m venv macosenv + source macosenv/bin/activate python3 -m pip install numpy python3 -m pip install pyyaml cmake -C ../cmake/presets/clang.cmake \ 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..d8b4f0a4f6 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 @@ -208,7 +209,7 @@ 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 ${MAIN_SOURCES}) @@ -256,6 +257,7 @@ set(STANDARD_PACKAGES DRUDE EFF ELECTRODE + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX @@ -281,10 +283,11 @@ set(STANDARD_PACKAGES ML-HDNNP ML-IAP ML-PACE + ML-POD ML-QUIP ML-RANN ML-SNAP - ML-POD + ML-UF3 MOFFF MOLECULE MOLFILE @@ -689,7 +692,7 @@ endif() # packages which selectively include variants based on enabled styles # e.g. accelerator packages ###################################################################### -foreach(PKG_WITH_INCL CORESHELL DPD-SMOOTH MC MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) +foreach(PKG_WITH_INCL CORESHELL DPD-BASIC DPD-SMOOTH MC MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() diff --git a/cmake/Modules/OpenCLLoader.cmake b/cmake/Modules/OpenCLLoader.cmake index 4b5c5a1200..411058e0b1 100644 --- a/cmake/Modules/OpenCLLoader.cmake +++ b/cmake/Modules/OpenCLLoader.cmake @@ -1,6 +1,6 @@ message(STATUS "Downloading and building OpenCL loader library") -set(OPENCL_LOADER_URL "${LAMMPS_THIRDPARTY_URL}/opencl-loader-2024.02.09.tar.gz" CACHE STRING "URL for OpenCL loader tarball") -set(OPENCL_LOADER_MD5 "f3573cf9daa3558ba46fd5866517f38f" CACHE STRING "MD5 checksum of OpenCL loader tarball") +set(OPENCL_LOADER_URL "${LAMMPS_THIRDPARTY_URL}/opencl-loader-2024.05.09.tar.gz" CACHE STRING "URL for OpenCL loader tarball") +set(OPENCL_LOADER_MD5 "e7796826b21c059224fabe997e0f2075" CACHE STRING "MD5 checksum of OpenCL loader tarball") mark_as_advanced(OPENCL_LOADER_URL) mark_as_advanced(OPENCL_LOADER_MD5) 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/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index a2f462905a..3776d18a3e 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -45,8 +45,8 @@ if(DOWNLOAD_KOKKOS) list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}") include(ExternalProject) - set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/4.3.00.tar.gz" CACHE STRING "URL for KOKKOS tarball") - set(KOKKOS_MD5 "889dcea2b5ced3debdc5b0820044bdc4" CACHE STRING "MD5 checksum of KOKKOS tarball") + set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/4.3.01.tar.gz" CACHE STRING "URL for KOKKOS tarball") + set(KOKKOS_MD5 "243de871b3dc2cf3990c1c404032df83" CACHE STRING "MD5 checksum of KOKKOS tarball") mark_as_advanced(KOKKOS_URL) mark_as_advanced(KOKKOS_MD5) GetFallbackURL(KOKKOS_URL KOKKOS_FALLBACK) @@ -71,7 +71,7 @@ if(DOWNLOAD_KOKKOS) add_dependencies(LAMMPS::KOKKOSCORE kokkos_build) add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build) elseif(EXTERNAL_KOKKOS) - find_package(Kokkos 4.3.00 REQUIRED CONFIG) + find_package(Kokkos 4.3.01 REQUIRED CONFIG) target_link_libraries(lammps PRIVATE Kokkos::kokkos) else() set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) 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/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..1ed5c0acd7 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 diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 3f44a863f7..c4345470e5 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 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/Commands_bond.rst b/doc/src/Commands_bond.rst index 0c389df399..73235cf3c6 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) ` * * * diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 0352ad5374..2e8f291c77 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 ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 514785c15c..f83f2539a3 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -25,16 +25,16 @@ 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 ` * * * - * * :doc:`adp (ko) ` * :doc:`agni (o) ` * :doc:`aip/water/2dm (t) ` @@ -94,9 +94,10 @@ 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 +247,7 @@ 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) ` @@ -269,7 +270,7 @@ 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 +304,7 @@ 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 0ade07af64..4955bc6f0b 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -148,6 +148,14 @@ performance characteristics on NVIDIA GPUs. Both, the KOKKOS and the :ref:`GPU package ` are maintained and allow running LAMMPS with GPU acceleration. +i-PI tool +--------- + +.. 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. + 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/Fortran.rst b/doc/src/Fortran.rst index e9976b9032..cea70dd3af 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -305,6 +305,8 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. :ftype extract_setting: function :f extract_global: :f:func:`extract_global` :ftype extract_global: function + :f map_atom: :f:func:`map_atom` + :ftype map_atom: function :f extract_atom: :f:func:`extract_atom` :ftype extract_atom: function :f extract_compute: :f:func:`extract_compute` 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_bpm.rst b/doc/src/Howto_bpm.rst index 0ca4e85fbb..5aa277275d 100644 --- a/doc/src/Howto_bpm.rst +++ b/doc/src/Howto_bpm.rst @@ -15,7 +15,8 @@ orientation for rotational models. This produces a stress-free initial state. Furthermore, bonds are allowed to break under large strains, producing fracture. The examples/bpm directory has sample input scripts for simulations of the fragmentation of an impacted plate and the -pouring of extended, elastic bodies. +pouring of extended, elastic bodies. See :ref:`(Clemmer) ` +for more general information on the approach and the LAMMPS implementation. ---------- @@ -150,3 +151,9 @@ the following are currently compatible with BPM bond styles: interactions, one will need to switch between different *special_bonds* settings in the input script. An example is found in ``examples/bpm/impact``. + +---------- + +.. _howto-Clemmer: + +**(Clemmer)** Clemmer, Monti, Lechman, Soft Matter, 20, 1702 (2024). diff --git a/doc/src/Library_properties.rst b/doc/src/Library_properties.rst index 005bfaeea5..73abcbbe1b 100644 --- a/doc/src/Library_properties.rst +++ b/doc/src/Library_properties.rst @@ -13,6 +13,7 @@ This section documents the following functions: - :cpp:func:`lammps_extract_setting` - :cpp:func:`lammps_extract_global_datatype` - :cpp:func:`lammps_extract_global` +- :cpp:func:`lammps_map_atom` -------------------- @@ -120,3 +121,8 @@ subdomains and processors. .. doxygenfunction:: lammps_extract_global :project: progguide +----------------------- + +.. doxygenfunction:: lammps_map_atom + :project: progguide + diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index a3d65d9d65..e759e3bd18 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -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 ` @@ -403,6 +405,7 @@ and :ref:`ASPHERE ` packages are installed. * :doc:`bond_style oxdna2/\* ` * :doc:`bond_style oxrna2/\* ` * :doc:`fix nve/dotc/langevin ` +* examples/PACKAGES/cgdna ---------- @@ -676,7 +679,12 @@ 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 +693,7 @@ 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 +895,22 @@ 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 @@ -1925,6 +1950,31 @@ 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 diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index c0a1164513..d1422c5f09 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 ` diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 49022a4ee9..0732398e53 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -90,7 +90,7 @@ Miscellaneous tools * :ref:`LAMMPS coding standards ` * :ref:`emacs ` - * :ref:`i-pi ` + * :ref:`i-PI ` * :ref:`kate ` * :ref:`LAMMPS shell ` * :ref:`LAMMPS GUI ` @@ -376,21 +376,40 @@ See README file in the tools/fep directory. .. _ipi: -i-pi tool +i-PI tool ------------------- -The tools/i-pi directory contains a version of the i-PI package, with -all the LAMMPS-unrelated files removed. It is provided so that it can -be used with the :doc:`fix ipi ` command to perform -path-integral molecular dynamics (PIMD). +.. 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 +removed in 06/2024. 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. -See the tools/i-pi/manual.pdf file for an overview of i-PI, and the -:doc:`fix ipi ` page for further details on running PIMD -calculations with LAMMPS. +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 +i-PI into it with all its dependencies. + +.. code-block:: sh + + python -m venv ipienv + source ipienv/bin/activate + pip install --upgrade pip + pip install ipi + +To install the development version from GitHub, please use: + +.. code-block:: sh + + pip install git+https://github.com/i-pi/i-pi.git + +For further information, please consult the [i-PI home +page](https://ipi-code.org). ---------- @@ -709,8 +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 @@ -752,22 +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. @@ -779,8 +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 @@ -819,12 +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 diff --git a/doc/src/atom_modify.rst b/doc/src/atom_modify.rst index 21590e6680..0d750f1755 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 sustem, 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/bond_hybrid.rst b/doc/src/bond_hybrid.rst index 1ffd4a1c98..ea90ed2b57 100644 --- a/doc/src/bond_hybrid.rst +++ b/doc/src/bond_hybrid.rst @@ -1,8 +1,11 @@ .. index:: bond_style hybrid +.. index:: bond_style hybrid/kk bond_style hybrid command ========================= +Accelerator Variants: *hybrid/kk* + Syntax """""" @@ -15,7 +18,7 @@ Syntax Examples """""""" -.. code-block: LAMMPS +.. code-block:: LAMMPS bond_style hybrid harmonic fene bond_coeff 1 harmonic 80.0 1.2 @@ -60,6 +63,10 @@ bond types. ---------- +.. include:: accel_styles.rst + +---------- + Restrictions """""""""""" 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/compute.rst b/doc/src/compute.rst index 7b620deed7..05181b9e7e 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 diff --git a/doc/src/compute_count_type.rst b/doc/src/compute_count_type.rst index ca3b02ecdb..5fbe6175a3 100644 --- a/doc/src/compute_count_type.rst +++ b/doc/src/compute_count_type.rst @@ -12,7 +12,7 @@ Syntax * ID, group-ID are documented in :doc:`compute ` command * count/type = style name of this compute command -* mode = {atom} or {bond} or {angle} or {dihedral} or {improper} +* mode = *atom* or *bond* or *angle* or *dihedral* or *improper* Examples """""""" @@ -69,29 +69,42 @@ for each type: ---------- -If the {mode} setting is {atom} then the count of atoms for each atom +If the *mode* setting is *atom* then the count of atoms for each atom type is tallied. Only atoms in the specified group are counted. -If the {mode} setting is {bond} then the count of bonds for each bond +The atom count for each type can be normalized by the total number of +atoms like so: + +.. code-block:: LAMMPS + + compute typevec all count/type atom # number of atoms of each type + variable normtypes vector c_typevec/atoms # divide by total number of atoms + variable ntypes equal extract_setting(ntypes) # number of atom types + thermo_style custom step v_normtypes[*${ntypes}] # vector variable needs upper limit + +Similarly, bond counts can be normalized by the total number of bonds. +The same goes for angles, dihedrals, and impropers (see below). + +If the *mode* setting is *bond* then the count of bonds for each bond type is tallied. Only bonds with both atoms in the specified group are counted. -For {mode} = {bond}, broken bonds with a bond type of zero are also +For *mode* = *bond*, broken bonds with a bond type of zero are also counted. The :doc:`bond_style quartic ` and :doc:`BPM -bond styles ` break bonds by doing this. See the :doc:` -Howto broken bonds ` doc page for more details. +bond styles ` break bonds by doing this. See the +:doc:`Howto broken bonds ` doc page for more details. Note that the group setting is ignored for broken bonds; all broken bonds in the system are counted. -If the {mode} setting is {angle} then the count of angles for each +If the *mode* setting is *angle* then the count of angles for each angle type is tallied. Only angles with all 3 atoms in the specified group are counted. -If the {mode} setting is {dihedral} then the count of dihedrals for +If the *mode* setting is *dihedral* then the count of dihedrals for each dihedral type is tallied. Only dihedrals with all 4 atoms in the specified group are counted. -If the {mode} setting is {improper} then the count of impropers for +If the *mode* setting is *improper* then the count of impropers for each improper type is tallied. Only impropers with all 4 atoms in the specified group are counted. @@ -101,18 +114,19 @@ Output info """"""""""" This compute calculates a global vector of counts. If the mode is -{atom} or {bond} or {angle} or {dihedral} or {improper}, then the +*atom* or *bond* or *angle* or *dihedral* or *improper*, then the vector length is the number of atom types or bond types or angle types or dihedral types or improper types, respectively. -If the mode is {bond} this compute also calculates a global scalar +If the mode is *bond* this compute also calculates a global scalar which is the number of broken bonds with type = 0, as explained above. These values can be used by any command that uses global scalar or vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar and vector values calculated by this compute are "extensive". +The scalar and vector values calculated by this compute are both +"intensive". Restrictions """""""""""" 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_stress_mop.rst b/doc/src/compute_stress_mop.rst index 6630c7171f..b4779b8bf3 100644 --- a/doc/src/compute_stress_mop.rst +++ b/doc/src/compute_stress_mop.rst @@ -126,7 +126,7 @@ These styles are part of the EXTRA-COMPUTE package. They are only enabled if LAMMPS is built with that package. See the :doc:`Build package ` doc page on for more info. -The method is only implemented for 3d orthogonal simulation boxes whose +The method is implemented for orthogonal simulation boxes whose size does not change in time, and axis-aligned planes. The method only works with two-body pair interactions, because it diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 7935c676ef..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 @@ -468,12 +475,13 @@ to. The *overlap* keyword only applies to the *random* style. It prevents newly created particles from being created closer than the specified -*Doverlap* distance from any other particle. When the particles being -created are molecules, the radius of the molecule (from its geometric -center) is added to *Doverlap*. If particles have finite size (see -:doc:`atom_style sphere ` for example) *Doverlap* should -be specified large enough to include the particle size in the -non-overlapping criterion. +*Doverlap* distance from any other particle. If particles have finite +size (see :doc:`atom_style sphere ` for example) *Doverlap* +should be specified large enough to include the particle size in the +non-overlapping criterion. If molecules are being randomly inserted, then +an insertion is only accepted if each particle in the molecule meets the +overlap criterion with respect to other particles (not including particles +in the molecule itself). .. note:: 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_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_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 aa8127561c..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 @@ -168,7 +168,7 @@ the following global cumulative quantities: * 1 = swap attempts * 2 = swap accepts -The vector values calculated by this fix are "extensive". +The vector values calculated by this fix are "intensive". No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during 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 9146b987c8..2c76463369 100644 --- a/doc/src/fix_deform.rst +++ b/doc/src/fix_deform.rst @@ -64,6 +64,8 @@ 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 diff --git a/doc/src/fix_deform_pressure.rst b/doc/src/fix_deform_pressure.rst index 8e848b3969..25ad5bfeca 100644 --- a/doc/src/fix_deform_pressure.rst +++ b/doc/src/fix_deform_pressure.rst @@ -29,10 +29,12 @@ Syntax 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* + style = *final* or *delta* or *vel* or *erate* or *trate* or *wiggle* or *variable* or *pressure* or *erate/rescale* *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 @@ -159,6 +161,21 @@ details of a simulation and testing different values is recommended. One can also apply a maximum limit to the magnitude of the applied strain using the :ref:`max/rate ` option. +The *erate/rescale* style operates similarly to the *erate* style with +a specified strain rate in units of 1/time. The difference is that +the change in the tilt factor will depend on the current length of +the box perpendicular to the shear direction, L, instead of the +original length, L0. The tilt factor T as a function of time will +change as + +.. parsed-literal:: + + T(t) = T(t-1) + L\*erate\* \Delta t + +where T(t-1) is the tilt factor on the previous timestep and :math:`\Delta t` +is the timestep size. This option may be useful in scenarios where +L changes in time. + ---------- The *box* parameter provides an additional control over the *x*, *y*, @@ -294,6 +311,10 @@ This fix is not invoked during :doc:`energy minimization `. Restrictions """""""""""" +This fix is part of the EXTRA-FIX package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package ` +page for more info. + You cannot apply x, y, or z deformations to a dimension that is shrink-wrapped via the :doc:`boundary ` command. 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_gcmc.rst b/doc/src/fix_gcmc.rst index a21e85d803..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:: @@ -427,7 +422,7 @@ the following global cumulative quantities: * 7 = rotation attempts * 8 = rotation successes -The vector values calculated by this fix are "extensive". +The vector values calculated by this fix are "intensive". No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during diff --git a/doc/src/fix_hyper_local.rst b/doc/src/fix_hyper_local.rst index 76b17cddc4..54a4516fd1 100644 --- a/doc/src/fix_hyper_local.rst +++ b/doc/src/fix_hyper_local.rst @@ -512,8 +512,7 @@ Value 27 computes the average boost for biased bonds only on this step. Value 28 is the count of bonds with an absolute value of strain >= q on this step. -The scalar value is an "extensive" quantity since it grows with the -system size; the vector values are all "intensive". +The scalar value and vector values are all "intensive". This fix also computes a local vector of length the number of bonds currently in the system. The value for each bond is its :math:`C_{ij}` diff --git a/doc/src/fix_ipi.rst b/doc/src/fix_ipi.rst index 7705f211e8..2e19363f33 100644 --- a/doc/src/fix_ipi.rst +++ b/doc/src/fix_ipi.rst @@ -35,23 +35,24 @@ Description """"""""""" This fix enables LAMMPS to be run as a client for the i-PI Python -wrapper :ref:`(IPI) ` for performing a path integral molecular dynamics -(PIMD) simulation. The philosophy behind i-PI is described in the -following publication :ref:`(IPI-CPC) `. +wrapper :ref:`(IPI) `. i-PI is a universal force engine, +designed to perform advanced molecular simulations, with a special +focus on path integral molecular dynamics (PIMD) simulation. +The philosophy behind i-PI is to separate the evaluation of the +energy and forces, which is delegated to the client, and the evolution +of the dynamics, that is the responsibility of i-PI. This approach also +simplifies combining energies computed from different codes, which +can for instance be useful to mix first-principles calculations, +empirical force fields or machine-learning potentials. +The following publication :ref:`(IPI-CPC-2014) ` discusses the +overall implementation of i-PI, and focuses on path-integral techniques, +while a later release :ref:`(IPI-CPC-2019) ` introduces several +additional features and simulation schemes. -A version of the i-PI package, containing only files needed for use -with LAMMPS, is provided in the tools/i-pi directory. See the -tools/i-pi/manual.pdf for an introduction to i-PI. The -examples/PACKAGES/i-pi directory contains example scripts for using i-PI -with LAMMPS. - -In brief, the path integral molecular dynamics is performed by the -Python wrapper, while the client (LAMMPS in this case) simply computes -forces and energy for each configuration. The communication between -the two components takes place using sockets, and is reduced to the -bare minimum. All the parameters of the dynamics are specified in the -input of i-PI, and all the parameters of the force field must be -specified as LAMMPS inputs, preceding the *fix ipi* command. +The communication between i-PI and LAMMPS takes place using sockets, +and is reduced to the bare minimum. All the parameters of the dynamics +are specified in the input of i-PI, and all the parameters of the force +field must be specified as LAMMPS inputs, preceding the *fix ipi* command. The server address must be specified by the *address* argument, and can be either the IP address, the fully-qualified name of the server, @@ -75,6 +76,20 @@ If the cell varies too wildly, it may be advisable to re-initialize these interactions at each call. This behavior can be requested by setting the *reset* switch. +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 +the pip package manager. + +.. code-block:: sh + + python -m venv ipienv + source ipienv/bin/activate + pip install --upgrade pip + pip install ipi + Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" @@ -111,9 +126,14 @@ Related commands .. _IPICPC: -**(IPI-CPC)** Ceriotti, More and Manolopoulos, Comp Phys Comm, 185, +**(IPI-CPC-2014)** Ceriotti, More and Manolopoulos, Comp Phys Comm 185, 1019-1026 (2014). +.. _IPICPC2: + +**(IPI-CPC-2019)** Kapil et al., Comp Phys Comm 236, 214-223 (2019). + + .. _ipihome: **(IPI)** diff --git a/doc/src/fix_mol_swap.rst b/doc/src/fix_mol_swap.rst index b344b9c0e6..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 """"""""""" @@ -146,7 +149,7 @@ the following global cumulative quantities: * 1 = swap attempts * 2 = swap accepts -The vector values calculated by this fix are "extensive". +The vector values calculated by this fix are "intensive". No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during diff --git a/doc/src/fix_nonaffine_displacement.rst b/doc/src/fix_nonaffine_displacement.rst index 0a271ebc32..fd9830cc48 100644 --- a/doc/src/fix_nonaffine_displacement.rst +++ b/doc/src/fix_nonaffine_displacement.rst @@ -8,7 +8,7 @@ Syntax .. parsed-literal:: - fix ID group nonaffine/displacement style args reference/style nstep + fix ID group nonaffine/displacement style args reference/style nstep keyword values * ID, group are documented in :doc:`fix ` command * nonaffine/displacement = style name of this fix command @@ -32,6 +32,13 @@ Syntax *update* = update the reference frame every *nstep* timesteps *offset* = update the reference frame *nstep* timesteps before calculating the nonaffine displacement +* zero or more keyword/value pairs may be appended + + .. parsed-literal:: + + *z/min* values = zmin + zmin = minimum coordination number to calculate D2min + Examples """""""" @@ -76,6 +83,12 @@ is the identity tensor. This calculation is only performed on timesteps that are a multiple of *nevery* (including timestep zero). Data accessed before this occurs will simply be zeroed. +For particles with low coordination numbers, calculations of :math:`D^2_\mathrm{min}` +may not be accurate. An optional minimum coordination number can be defined using +the *z/min* keyword. If any particle has fewer than the specified number of particles +in the cutoff distance or in contact, the above calculations will be skipped and the +corresponding peratom array entries will be zero. + The *integrated* style simply integrates the velocity of particles every timestep to calculate a displacement. This style only works if used in conjunction with another fix that deforms the box and displaces diff --git a/doc/src/fix_reaxff_species.rst b/doc/src/fix_reaxff_species.rst index 9bf1a82933..fba7fcaa93 100644 --- a/doc/src/fix_reaxff_species.rst +++ b/doc/src/fix_reaxff_species.rst @@ -20,7 +20,7 @@ Syntax * Nfreq = calculate average bond-order every this many timesteps * filename = name of output file * zero or more keyword/value pairs may be appended -* keyword = *cutoff* or *element* or *position* or *delete* +* keyword = *cutoff* or *element* or *position* or *delete* or *delete_rate_limit* .. parsed-literal:: @@ -110,10 +110,10 @@ all types from 1 to :math:`N`. A leading asterisk means all types from The optional keyword *element* can be used to specify the chemical symbol printed for each LAMMPS atom type. The number of symbols must match the number of LAMMPS atom types and each symbol must consist of -1 or 2 alphanumeric characters. Normally, these symbols should be -chosen to match the chemical identity of each LAMMPS atom type, as -specified using the :doc:`reaxff pair_coeff ` command and -the ReaxFF force field file. +1 or 2 alphanumeric characters. By default, these symbols are the same +as the chemical identity of each LAMMPS atom type, as specified by the +:doc:`ReaxFF pair_coeff ` command and the ReaxFF force +field file. The optional keyword *position* writes center-of-mass positions of each identified molecules to file *filepos* every *posfreq* timesteps. @@ -134,36 +134,34 @@ value. For example, AuO.pos.\* becomes AuO.pos.0, AuO.pos.1000, etc. .. versionadded:: 3Aug2022 -The optional keyword *delete* enables the periodic removal of -molecules from the system. Criteria for deletion can be either a list -of specific chemical formulae or a range of molecular weights. -Molecules are deleted every *Nfreq* timesteps, and bond connectivity -is determined using the *Nevery* and *Nrepeat* keywords. The -*filedel* argument is the name of the output file that records the -species that are removed from the system. The *specieslist* keyword -permits specific chemical species to be deleted. The *Nspecies* -argument specifies how many species are eligible for deletion and is -followed by a list of chemical formulae, whose strings are compared to -species identified by this fix. For example, "specieslist 2 CO CO2" -deletes molecules that are identified as "CO" and "CO2" in the species -output file. When using the *specieslist* keyword, the *filedel* file -has the following format: the first line lists the chemical formulae -eligible for deletion, and each additional line contains the timestep -on which a molecule deletion occurs and the number of each species -deleted on that timestep. The *masslimit* keyword permits deletion of -molecules with molecular weights between *massmin* and *massmax*. -When using the *masslimit* keyword, each line of the *filedel* file -contains the timestep on which deletions occurs, followed by how many -of each species are deleted (with quantities preceding chemical -formulae). The *specieslist* and *masslimit* keywords cannot both be -used in the same *reaxff/species* fix. The *delete_rate_limit* -keyword can enforce an upper limit on the overall rate of molecule -deletion. The number of deletion occurrences is limited to Nlimit -within an interval of Nsteps timesteps. Nlimit can be specified with -an equal-style :doc:`variable `. When using the -*delete_rate_limit* keyword, no deletions are permitted to occur -within the first Nsteps timesteps of the first run (after reading a -either a data or restart file). +The optional keyword *delete* enables the periodic removal of molecules +from the system :ref:`(Gissinger) `. Criteria for deletion can +be either a list of specific chemical formulae or a range of molecular +weights. Molecules are deleted every *Nfreq* timesteps, and bond +connectivity is determined using the *Nevery* and *Nrepeat* keywords. The +*filedel* argument is the name of the output file that records the species +that are removed from the system. The *specieslist* keyword permits +specific chemical species to be deleted. The *Nspecies* argument specifies +how many species are eligible for deletion and is followed by a list of +chemical formulae, whose strings are compared to species identified by this +fix. For example, "specieslist 2 CO CO2" deletes molecules that are +identified as "CO" and "CO2" in the species output file. When using the +*specieslist* keyword, the *filedel* file has the following format: the +first line lists the chemical formulae eligible for deletion, and each +additional line contains the timestep on which a molecule deletion occurs +and the number of each species deleted on that timestep. The *masslimit* +keyword permits deletion of molecules with molecular weights between +*massmin* and *massmax*. When using the *masslimit* keyword, each line of +the *filedel* file contains the timestep on which deletions occurs, +followed by how many of each species are deleted (with quantities preceding +chemical formulae). The *specieslist* and *masslimit* keywords cannot both +be used in the same *reaxff/species* fix. The *delete_rate_limit* keyword +can enforce an upper limit on the overall rate of molecule deletion. The +number of deletion occurrences is limited to Nlimit within an interval of +Nsteps timesteps. Nlimit can be specified with an equal-style +:doc:`variable `. When using the *delete_rate_limit* keyword, no +deletions are permitted to occur within the first Nsteps timesteps of the +first run (after reading a either a data or restart file). ---------- @@ -233,5 +231,9 @@ Default """"""" The default values for bond-order cutoffs are 0.3 for all I-J pairs. -The default element symbols are C, H, O, N. +The default element symbols are taken from the ReaxFF pair_coeff command. Position files are not written by default. + +.. _Delete: + +**(Gissinger)** Jacob R. Gissinger, Scott R. Zavada, Joseph G. Smith, Josh Kemppainen, Ivan Gallegos, Gregory M. Odegard, Emilie J. Siochi, and Kristopher E. Wise, Carbon, 202, 336-347 (2023). diff --git a/doc/src/fix_sgcmc.rst b/doc/src/fix_sgcmc.rst index bcdbdf2736..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 +142,12 @@ 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". Restrictions """""""""""" diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst index f6465d1159..25d659241c 100644 --- a/doc/src/fix_wall_gran.rst +++ b/doc/src/fix_wall_gran.rst @@ -115,6 +115,18 @@ friction and twisting friction supported by the :doc:`pair_style granular `. +.. note:: + When *fstyle* *granular* is specified, the associated *fstyle_params* are taken as + those for a wall/particle interaction. For example, for the *hertz/material* normal + contact model with :math:`E = 960` and :math:`\nu = 0.2`, the effective Young's + modulus for a wall/particle interaction is computed as + :math:`E_{eff} = \frac{960}{2(1-0.2^2)} = 500`. Any pair coefficients defined by + :doc:`pair_style granular ` are not taken into consideration. To + model different wall/particle interactions for particles of different material + types, the user may define multiple fix wall/gran commands operating on separate + groups (e.g. based on particle type) each with a different wall/particle effective + Young's modulus. + Note that you can choose a different force styles and/or different values for the wall/particle coefficients than for particle/particle interactions. E.g. if you wish to model the wall as a different diff --git a/doc/src/fix_widom.rst b/doc/src/fix_widom.rst index 43e081800f..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 """"""""""" @@ -179,7 +182,7 @@ the following global cumulative quantities: * 2 = average difference in potential energy on each timestep * 3 = volume of the insertion region -The vector values calculated by this fix are "extensive". +The vector values calculated by this fix are "intensive". No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during 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/improper_cossq.rst b/doc/src/improper_cossq.rst index 27cb6e5538..75c14cbc44 100644 --- a/doc/src/improper_cossq.rst +++ b/doc/src/improper_cossq.rst @@ -64,8 +64,8 @@ Restrictions """""""""""" This improper style can only be used if LAMMPS was built with the -MOLECULE package. See the :doc:`Build package ` doc -page for more info. +EXTRA-MOLECULE package. See the :doc:`Build package ` +doc page for more info. Related commands """""""""""""""" diff --git a/doc/src/improper_distance.rst b/doc/src/improper_distance.rst index 545222e0a3..73953785c4 100644 --- a/doc/src/improper_distance.rst +++ b/doc/src/improper_distance.rst @@ -54,8 +54,8 @@ Restrictions """""""""""" This improper style can only be used if LAMMPS was built with the -MOLECULE package. See the :doc:`Build package ` doc -page for more info. +EXTRA-MOLECULE package. See the :doc:`Build package ` +doc page for more info. Related commands """""""""""""""" diff --git a/doc/src/improper_fourier.rst b/doc/src/improper_fourier.rst index 5852a57038..bde584fb87 100644 --- a/doc/src/improper_fourier.rst +++ b/doc/src/improper_fourier.rst @@ -60,8 +60,8 @@ Restrictions """""""""""" This angle style can only be used if LAMMPS was built with the -MOLECULE package. See the :doc:`Build package ` doc -page for more info. +EXTRA-MOLECULE package. See the :doc:`Build package ` +doc page for more info. Related commands """""""""""""""" diff --git a/doc/src/improper_ring.rst b/doc/src/improper_ring.rst index 99eed00b90..4bad4c9656 100644 --- a/doc/src/improper_ring.rst +++ b/doc/src/improper_ring.rst @@ -72,8 +72,8 @@ Restrictions """""""""""" This improper style can only be used if LAMMPS was built with the -MOLECULE package. See the :doc:`Build package ` doc -page for more info. +EXTRA-MOLECULE package. See the :doc:`Build package ` +doc page for more info. Related commands """""""""""""""" 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 f22bc974b0..14cc4851f6 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -379,10 +379,11 @@ These pair styles can only be used via the *pair* keyword of the Restrictions """""""""""" -The *coul/cut/global*, *coul/long*, *coul/msm*, *coul/streitz*, and *tip4p/long* styles -are part of the KSPACE package. They are only enabled if LAMMPS was built -with that package. See the :doc:`Build package ` doc page -for more info. +The *coul/long*, *coul/msm*, *coul/streitz*, and *tip4p/long* styles are +part of the KSPACE package. The *coul/cut/global* and *coul/exclude* are +part of the EXTRA-PAIR package. A pair style is only enabled if LAMMPS was +built with its corresponding package. See the :doc:`Build package ` +doc page for more info. Related commands """""""""""""""" 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_granular.rst b/doc/src/pair_granular.rst index bc469412d9..dca85d8be1 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -111,7 +111,7 @@ For the *hertz* model, the normal component of force is given by: \mathbf{F}_{ne, Hertz} = k_n R_{eff}^{1/2}\delta_{ij}^{3/2} \mathbf{n} -Here, :math:`R_{eff} = \frac{R_i R_j}{R_i + R_j}` is the effective +Here, :math:`R_{eff} = R = \frac{R_i R_j}{R_i + R_j}` is the effective radius, denoted for simplicity as *R* from here on. For *hertz*, the units of the spring constant :math:`k_n` are *force*\ /\ *length*\ \^2, or equivalently *pressure*\ . @@ -120,13 +120,14 @@ For the *hertz/material* model, the force is given by: .. math:: - \mathbf{F}_{ne, Hertz/material} = \frac{4}{3} E_{eff} R_{eff}^{1/2}\delta_{ij}^{3/2} \mathbf{n} + \mathbf{F}_{ne, Hertz/material} = \frac{4}{3} E_{eff} R^{1/2}\delta_{ij}^{3/2} \mathbf{n} -Here, :math:`E_{eff} = E = \left(\frac{1-\nu_i^2}{E_i} + \frac{1-\nu_j^2}{E_j}\right)^{-1}` is the effective Young's -modulus, with :math:`\nu_i, \nu_j` the Poisson ratios of the particles of -types *i* and *j*\ . Note that if the elastic modulus and the shear -modulus of the two particles are the same, the *hertz/material* model -is equivalent to the *hertz* model with :math:`k_n = 4/3 E_{eff}` +Here, :math:`E_{eff} = E = \left(\frac{1-\nu_i^2}{E_i} + \frac{1-\nu_j^2}{E_j}\right)^{-1}` +is the effective Young's modulus, with :math:`\nu_i, \nu_j` the Poisson ratios +of the particles of types *i* and *j*. :math:`E_{eff}` is denoted as *E* from here on. +Note that if the elastic modulus and the shear modulus of the two particles are the +same, the *hertz/material* model is equivalent to the *hertz* model with +:math:`k_n = 4/3 E` The *dmt* model corresponds to the :ref:`(Derjaguin-Muller-Toporov) ` cohesive model, where the force @@ -187,6 +188,7 @@ for the damping model currently supported are: 2. *mass_velocity* 3. *viscoelastic* 4. *tsuji* +5. *coeff_restitution* If the *damping* keyword is not specified, the *viscoelastic* model is used by default. @@ -248,6 +250,30 @@ The dimensionless coefficient of restitution :math:`e` specified as part of the normal contact model parameters should be between 0 and 1, but no error check is performed on this. +The *coeff_restitution* model is useful when a specific normal coefficient of +restitution :math:`e` is required. In these models, the normal coefficient of +restitution :math:`e` is specified as an input. Following the approach of +:ref:`(Brilliantov et al) `, when using the *hooke* normal model, +*coeff_restitution* calculates the damping coefficient as: + +.. math:: + + \eta_n = \sqrt{\frac{4m_{eff}k_n}{1+\left( \frac{\pi}{\log(e)}\right)^2}} , + +For any other normal model, e.g. the *hertz* and *hertz/material* models, the damping +coefficient is: + +.. math:: + + \eta_n = -2\sqrt{\frac{5}{6}}\frac{\log(e)}{\sqrt{\pi^2+(\log(e))^2}}(R_{eff} \delta_{ij})^{\frac{1}{4}}\sqrt{\frac{3}{2}k_n m_{eff}} , + +where :math:`k_n = \frac{4}{3} E_{eff}` for the *hertz/material* model. Since +*coeff_restitution* accounts for the effective mass, effective radius, and +pairwise overlaps (except when used with the *hooke* normal model) when calculating +the damping coefficient, it accurately reproduces the specified coefficient of +restitution for both monodisperse and polydisperse particle pairs. This damping +model is not compatible with cohesive normal models such as *JKR* or *DMT*. + The total normal force is computed as the sum of the elastic and damping components: @@ -417,11 +443,11 @@ discussion above. To match the Mindlin solution, one should set G_{eff} = \left(\frac{2-\nu_i}{G_i} + \frac{2-\nu_j}{G_j}\right)^{-1} -where :math:`G` is the shear modulus, related to Young's modulus :math:`E` -and Poisson's ratio :math:`\nu` by :math:`G = E/(2(1+\nu))`. This can also be -achieved by specifying *NULL* for :math:`k_t`, in which case a -normal contact model that specifies material parameters :math:`E` and -:math:`\nu` is required (e.g. *hertz/material*, *dmt* or *jkr*\ ). In this +where :math:`G_i` is the shear modulus of a particle of type :math:`i`, related to Young's +modulus :math:`E_i` and Poisson's ratio :math:`\nu_i` by :math:`G_i = E_i/(2(1+\nu_i))`. +This can also be achieved by specifying *NULL* for :math:`k_t`, in which case a +normal contact model that specifies material parameters :math:`E_i` and +:math:`\nu_i` is required (e.g. *hertz/material*, *dmt* or *jkr*\ ). In this case, mixing of the shear modulus for different particle types *i* and *j* is done according to the formula above. @@ -551,7 +577,7 @@ opposite torque on each particle, according to: .. math:: - \tau_{roll,i} = R_{eff} \mathbf{n} \times \mathbf{F}_{roll} + \tau_{roll,i} = R \mathbf{n} \times \mathbf{F}_{roll} .. math:: 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_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..75157d6127 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 @@ -382,6 +384,7 @@ 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/replicate.rst b/doc/src/replicate.rst index 6bfbeab891..8713ea2f95 100644 --- a/doc/src/replicate.rst +++ b/doc/src/replicate.rst @@ -8,56 +8,118 @@ Syntax .. code-block:: LAMMPS - replicate nx ny nz *keyword* + replicate nx ny nz keyword ... nx,ny,nz = replication factors in each dimension -* optional *keyword* = *bbox* +* zero or more keywords may be appended +* keyword = *bbox* or *bond/periodic* .. parsed-literal:: - *bbox* = only check atoms in replicas that overlap with a processor's subdomain + *bbox* = use a bounding-box algorithm which is faster for large proc counts + *bond/periodic* = use an algorithm that correctly replicates periodic bond loops Examples """""""" +For examples of replicating simple linear polymer chains (periodic or +non-periodic) or periodic carbon nanotubes, see examples/replicate. + .. code-block:: LAMMPS replicate 2 3 2 + replicate 2 3 2 bbox + replicate 2 3 2 bond/periodic Description """"""""""" -Replicate the current simulation one or more times in each dimension. -For example, replication factors of 2,2,2 will create a simulation -with 8x as many atoms by doubling the simulation domain in each -dimension. A replication factor of 1 in a dimension leaves the -simulation domain unchanged. When the new simulation box is created -it is also partitioned into a regular 3d grid of rectangular bricks, -one per processor, based on the number of processors being used and -the settings of the :doc:`processors ` command. The -partitioning can later be changed by the :doc:`balance ` or -:doc:`fix balance ` commands. +Replicate the current system one or more times in each dimension. For +example, replication factors of 2,2,2 will create a simulation with 8x +as many atoms by doubling the size of the simulation box in each +dimension. A replication factor of 1 leaves the simulation domain +unchanged in that dimension. -All properties of the atoms are replicated, including their -velocities, which may or may not be desirable. New atom IDs are -assigned to new atoms, as are molecule IDs. Bonds and other topology -interactions are created between pairs of new atoms as well as between -old and new atoms. This is done by using the image flag for each atom -to "unwrap" it out of the periodic box before replicating it. +When the new simulation box is created it is partitioned into a +regular 3d grid of rectangular bricks, one per processor, based on the +number of processors being used and the settings of the +:doc:`processors ` command. The partitioning can be +changed by subsequent :doc:`balance ` or :doc:`fix balance +` commands. -This means that any molecular bond you specify in the original data -file that crosses a periodic boundary should be between two atoms with -image flags that differ by 1. This will allow the bond to be -unwrapped appropriately. +All properties of each atom are replicated (except per-atom fix data, +see the Restrictions section below). This includes their velocities, +which may or may not be desirable. New atom IDs are assigned to new +atoms, as are new molecule IDs. Bonds and other topology interactions +are created between pairs of new atoms as well as between old and new +atoms. -The optional keyword *bbox* uses a bounding box to only check atoms in -replicas that overlap with a processor's subdomain when assigning -atoms to processors. It typically results in a substantial speedup -when using the replicate command on a large number of processors. It -does require temporary use of more memory, specifically that each -processor can store all atoms in the entire system before it is -replicated. +.. note:: + + The bond discussion which follows only refers to models with + permanent covalent bonds typically defined in LAMMPS via a data + file. It is not relevant to systems modeled with many-body + potentials which can define bonds on-the-fly, based on the current + positions of nearby atoms, e.g. models using the :doc:`AIREBO + ` or :doc:`ReaxFF ` potentials. + +If the *bond/periodic* keyword is not specified, bond replication is +done by using the image flag for each atom to "unwrap" it out of the +periodic box before replicating it. After replication is performed, +atoms outside the new periodic box are wrapped back into it. This +assigns correct images flags to all atoms in the system. For this to +work, all original atoms in the original simulation box must have +consistent image flags. This means that if two atoms have a bond +between them which crosses a periodic boundary, their respective image +flags will differ by 1 in that dimension. + +Image flag consistency is not possible if a system has a periodic bond +loop, meaning there is a chain of bonds which crosses an entire +dimension and re-connects to itself across a periodic boundary. In +this case you MUST use the *bond/periodic* keyword to correctly +replicate the system. This option zeroes the image flags for all +atoms and uses a different algorithm to find new (nearby) bond +neighbors in the replicated system. In the final replicated system +all image flags are zero (in each dimension). + +.. note:: + + LAMMPS does not check for image flag consistency before performing + the replication (it does issue a warning about this before a + simulation is run). If the original image flags are inconsistent, + the replicated system will also have inconsistent image flags, but + will otherwise be correctly replicated. This is NOT the case if + there is a periodic bond loop. See the next note. + +.. note:: + + LAMMPS does not check for periodic bond loops. If you use the + *bond/periodic* keyword for a system without periodic bond loops, + the system will be correctly replicated, but image flag information + will be lost (which may or may not be important to your model). If + you do not use the *bond/periodic* keyword for a system with + periodic bond loops, the replicated system will have invalid bonds + (typically very long), resulting in bad dynamics. + +If possible, the *bbox* keyword should be used when running on a large +number of processors, as it can result in a substantial speed-up for +the replication operation. It uses a bounding box to only check atoms +in replicas that overlap with each processor's new subdomain when +assigning atoms to processors. It also preserves image flag +information. The only drawback to the *bbox* option is that it +requires a temporary use of more memory. Each processor must be able +to store all atoms (and their per-atom data) in the original system, +before it is replicated. + +.. note:: + + The algorithm used by the *bond/periodic* keyword builds on the + algorithm used by the *bbox* keyword and thus has the same memory + requirements. If you specify only the *bond/peridoic* keyword it + will internally set the *bbox* keyword as well. + +---------- Restrictions """""""""""" @@ -65,49 +127,30 @@ Restrictions A 2d simulation cannot be replicated in the z dimension. If a simulation is non-periodic in a dimension, care should be used -when replicating it in that dimension, as it may put atoms nearly on -top of each other. - -.. note:: - - You cannot use the replicate command on a system which has a - molecule that spans the box and is bonded to itself across a periodic - boundary, so that the molecule is effectively a loop. A simple - example would be a linear polymer chain that spans the simulation box - and bonds back to itself across the periodic boundary. More realistic - examples would be a CNT (meant to be an infinitely long CNT) or a - graphene sheet or a bulk periodic crystal where there are explicit - bonds specified between near neighbors. (Note that this only applies - to systems that have permanent bonds as specified in the data file. A - CNT that is just atoms modeled with the :doc:`AIREBO potential ` has no such permanent bonds, so it can be - replicated.) The reason replication does not work with those systems - is that the image flag settings described above cannot be made - consistent. I.e. it is not possible to define images flags so that - when every pair of bonded atoms is unwrapped (using the image flags), - they will be close to each other. The only way the replicate command - could work in this scenario is for it to break a bond, insert more - atoms, and re-connect the loop for the larger simulation box. But it - is not clever enough to do this. So you will have to construct a - larger version of your molecule as a pre-processing step and input a - new data file to LAMMPS. +when replicating it in that dimension, as it may generate atoms nearly +on top of each other. If the current simulation was read in from a restart file (before a -run is performed), there must not be any fix information stored in -the file for individual atoms. Similarly, no fixes can be defined at -the time the replicate command is used that require vectors of atom +run is performed), there must not be any fix information stored in the +file for individual atoms. Similarly, no fixes can be defined at the +time the replicate command is used that require vectors of atom information to be stored. This is because the replicate command does not know how to replicate that information for new atoms it creates. -To work around this restriction, restart files may be converted into -data files and fixes may be undefined via the :doc:`unfix ` -command before and redefined after the replicate command. + +To work around this restriction two options are possible. (1) Fixes +which use the stored data in the restart file can be defined before +replication and then deleted via the :doc:`unfix ` command and +re-defined after it. Or (2) the restart file can be converted to a +data file (which deletes the stored fix information) and fixes defined +after the replicate command. In both these scenarios, the per-atom +fix information in the restart file is lost. Related commands """""""""""""""" none - Default """"""" -none +No settings for using the *bbox* or *bond/periodic* algorithms. 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/variable.rst b/doc/src/variable.rst index ba5e5efd39..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), 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), 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) | +------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ @@ -913,23 +913,27 @@ Special Functions Special functions take specific kinds of arguments, meaning their arguments cannot be formulas themselves. -The sum(x), min(x), max(x), ave(x), trap(x), and slope(x) functions -each take 1 argument which is of the form "c_ID" or "c_ID[N]" or -"f_ID" or "f_ID[N]" or "v_name". The first two are computes and the -second two are fixes; the ID in the reference should be replaced by -the ID of a compute or fix defined elsewhere in the input script. The -compute or fix must produce either a global vector or array. If it -produces a global vector, then the notation without "[N]" should be -used. If it produces a global array, then the notation with "[N]" -should be used, when N is an integer, to specify which column of the -global array is being referenced. The last form of argument "v_name" -is for a vector-style variable where "name" is replaced by the name of -the variable. +The sum(x), min(x), max(x), ave(x), trap(x), slope(x), sort(x), and +rsort(x) functions each take 1 argument which is of the form "c_ID" or +"c_ID[N]" or "f_ID" or "f_ID[N]" or "v_name". The first two are +computes and the second two are fixes; the ID in the reference should be +replaced by the ID of a compute or fix defined elsewhere in the input +script. The compute or fix must produce either a global vector or +array. If it produces a global vector, then the notation without "[N]" +should be used. If it produces a global array, then the notation with +"[N]" should be used, where N is an integer, to specify which column of +the global array is being referenced. The last form of argument +"v_name" is for a vector-style variable where "name" is replaced by the +name of the variable. -These functions operate on a global vector of inputs and reduce it to -a single scalar value. This is analogous to the operation of the -:doc:`compute reduce ` command, which performs similar -operations on per-atom and local vectors. +The sum(x), min(x), max(x), ave(x), trap(x), and slope(x) functions +operate on a global vector of inputs and reduce it to a single scalar +value. This is analogous to the operation of the :doc:`compute reduce +` command, which performs similar operations on per-atom +and local vectors. + +The sort(x) and rsort(x) functions operate on a global vector of inputs +and return a global vector of the same length. The sum() function calculates the sum of all the vector elements. The min() and max() functions find the minimum and maximum element @@ -953,6 +957,12 @@ 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:: 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 +in descending order. + The gmask(x) function takes 1 argument which is a group ID. It can only be used in atom-style variables. It returns a 1 for atoms that are in the group, and a 0 for atoms that are not. @@ -1032,6 +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/src/write_data.rst b/doc/src/write_data.rst index 516685f4fe..e1e5b04953 100644 --- a/doc/src/write_data.rst +++ b/doc/src/write_data.rst @@ -12,14 +12,14 @@ Syntax * file = name of data file to write out * zero or more keyword/value pairs may be appended -* keyword = *pair* or *nocoeff* or *nofix* or *nolabelmap* +* keyword = *nocoeff* or *nofix* or *nolabelmap* or *triclinic/general* or *types* or *pair* .. parsed-literal:: *nocoeff* = do not write out force field info *nofix* = do not write out extra sections read by fixes *nolabelmap* = do not write out type labels - *triclinic/general = write data file in general triclinic format + *triclinic/general* = write data file in general triclinic format *types* value = *numeric* or *labels* *pair* value = *ii* or *ij* *ii* = write one line of pair coefficient info per atom type @@ -189,4 +189,4 @@ Related commands Default """"""" -The option defaults are pair = ii and types_style = numeric. +The option defaults are pair = ii and types = numeric. 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..337485e689 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -57,6 +57,7 @@ extensions = [ 'table_from_list', 'tab_or_note', 'breathe', + 'sphinx_design' ] images_config = { diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 20e0bd1f12..c300cf608d 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -992,6 +992,7 @@ emax Emax Embt emi +Emilie Emmrich emol eN @@ -1172,6 +1173,7 @@ finitecutflag Finnis Fiorin fitpod +fivebody fixID fj Fji @@ -1433,6 +1435,7 @@ Hendrik Henin Henkelman Henkes +Hennig henrich Henrich Hermitian @@ -1594,6 +1597,7 @@ interlayer intermolecular interoperable Interparticle +interpretable interstitials intertube Intr @@ -1732,6 +1736,7 @@ Kalia Kamberaj Kantorovich Kapfer +Kapil Karhunen Karls Karlsruhe @@ -1763,8 +1768,10 @@ keflag Keir Kelchner Kelkar +Kemppainen Kemper kepler +Kemppainen keV Keyes keyfile @@ -1813,6 +1820,7 @@ Koziol Kp kradius Kraker +Krass Kraus Kremer Kress @@ -2483,6 +2491,7 @@ Nevery newfile Newns newtype +nextsort Neyts Nf nfft @@ -2672,6 +2681,7 @@ nzlo ocl octahedral octants +Odegard Ohara O'Hearn ohenrich @@ -2888,6 +2898,7 @@ Pmolrotate Pmoltrans pN png +podd Podhorszki Poiseuille poisson @@ -2953,6 +2964,7 @@ Priya proc Proc procs +procgrid progguide Prony ps @@ -3252,6 +3264,7 @@ rRESPA Rsi Rso Rspace +rsort rsq rst rstyle @@ -3264,6 +3277,7 @@ Rudranarayan Rudzinski Runge runtime +Rupp Rutuparna rx rxd @@ -3287,6 +3301,7 @@ Saidi saip Salanne Salles +sametag sandia Sandia sandybrown @@ -3357,6 +3372,7 @@ setmask Setmask setpoint setvel +sevenbody sfftw sfree Sg @@ -3404,8 +3420,10 @@ sinh sinusoid sinusoidally SiO +Siochi Sirk Sival +sixbody sizeI sizeJ sizex @@ -3451,6 +3469,7 @@ solvated solvation someuser Sorensen +sortfreq soundspeed sourceforge Souza @@ -3720,7 +3739,6 @@ tokyo tol tomic toolchain -toolset topologies Toporov Torder @@ -3798,6 +3816,7 @@ typeJ typelabel typeN typesafe +typestr Tz Tzou ub @@ -3810,6 +3829,8 @@ uChem uCond uef UEF +uf +uf3 ufm Uhlenbeck Ui @@ -4149,6 +4170,7 @@ yy yz Zagaceta Zannoni +Zavada Zavattieri zbl ZBL @@ -4162,6 +4184,7 @@ zenodo Zepeda zflag Zhang +Zhao Zhen zhi Zhigilei diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index 011c320254..81dcf2cd50 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -101,6 +101,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(extract_setting); ADDSYM(extract_global_datatype); ADDSYM(extract_global); + ADDSYM(map_atom); ADDSYM(extract_atom_datatype); ADDSYM(extract_atom); diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h index 1d647e8e93..ea00277083 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.h +++ b/examples/COUPLE/plugin/liblammpsplugin.h @@ -146,6 +146,7 @@ struct _liblammpsplugin { int (*extract_setting)(void *, const char *); int *(*extract_global_datatype)(void *, const char *); void *(*extract_global)(void *, const char *); + void *(*map_atom)(void *, const void *); int *(*extract_atom_datatype)(void *, const char *); void *(*extract_atom)(void *, const char *); 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 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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 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9.999999997766462 9.999999997766462 0.18414802295685903 -0.34920401662445405 0.9187682994180332 0.0032973320918147885 +148 9.999999997766462 9.999999997766462 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 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a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/generate_unique.py 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 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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 r2=2.5) version of Python and Numpy, +You should have a relatively recent (>=3.5) version of Python and Numpy, and the public version of i-PI. You can then run i-PI by executing ```bash @@ -33,7 +33,7 @@ and the public version of i-PI. You can then run i-PI by executing ``` In a separate terminal, then, you should run LAMMPS compiled to provide -fix_ipi functionalities. +`fix_ipi` functionalities. ```bash $LAMMPS -in in.graphene @@ -41,6 +41,3 @@ fix_ipi functionalities. You can run multiple instances of LAMMPS if you want to exploit the parallelism over the path integral beads. - - - diff --git a/examples/PACKAGES/ipi/i-pi_input.xml b/examples/PACKAGES/ipi/i-pi_input.xml index 310c909338..7cbf559322 100644 --- a/examples/PACKAGES/ipi/i-pi_input.xml +++ b/examples/PACKAGES/ipi/i-pi_input.xml @@ -1,31 +1,37 @@ - - - i-pi_positions.xyz - [ 51.8,0,0,0, 49.84,0,0,0, 200 ] - 300 - - - [ step, time{picosecond}, conserved{electronvolt}, temperature{kelvin}, kinetic_cv{electronvolt}, potential{electronvolt}, pressure_cv{megapascal}] + + + [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, kinetic_cv{kelvin}, potential{kelvin}, pressure_cv{megapascal}] [ isotope_tdfep(1.167;C), isotope_scfep(1.167;0) ] - positions{angstrom} - - - 1000 - 128000 - 8417 - - -
graphene
- - - - - - [ 1.124524713863e-3, 1.648702679619e-6, 6.970075857471e-5, -2.202066291263e-4, 1.401342873485e-3, -1.681700567912e-6, 5.197673899653e-10, 4.365423872046e-6, -1.200041116490e-6, 2.564577183580e-6, -8.965478630849e-5, -4.365423872046e-6, 8.218704940997e-6, 3.114246791997e-5, -6.044142906315e-5, -6.272281358913e-5, 1.200041116490e-6, -3.114246791997e-5, 1.612301941566e-4, 6.958958085115e-5, 1.318373360752e-3, -2.564577183580e-6, 6.044142906315e-5, -6.958958085115e-5, 1.872119364197e-3] - - - 1.0 - 300 - True - + [ kinetic_cv{kelvin}(C) ] + positions{angstrom} + kinetic_cv + + + 1000000 + + 31415 + + +
graphene
+ + + + i-pi_positions.xyz + 300 + + + + + + + 1.0 + + 100 + + + + + 300 + + 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 -38.40233612 -38.422684 0.002543485334 5.178925639e-15 0 5.181042106e-16 + 129 8 217.081801 -38.36722559 -38.38786893 0.002580417895 6.979659645e-14 0 1.140349389e-14 + 130 8 216 -34.21158269 -34.18453509 0.003380949962 3.119928743e-14 0 4.049035345e-15 + 131 8 218.167208 -38.33052941 -38.35142959 0.002612522434 9.714451465e-17 0 8.67361738e-18 + 132 8 219.256227 -38.29228617 -38.31340288 0.002639588684 5.951022605e-14 0 9.329342854e-15 + 133 8 220.348864 -38.25253343 -38.27379064 0.002657151706 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64 1604.70183 -309.604879 -310.066204 0.007208202864 0.6443969767 0.05988659423 0.03526923837 +# s_aa.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1208 64 1604.70183 -306.7940335 -306.8765446 0.001289235701 1.436164002 1.550741673 0.03721963214 + 1209 64 1604.70183 -306.8894608 -306.9635484 0.001157618808 0.6511090306 0.08313926166 0.0378965797 + 1210 64 1604.70183 -306.8878253 -306.9641139 0.001192008889 0.66123524 0.04751845787 0.03761946759 + 1211 64 1604.70183 -306.886731 -306.9642579 0.00121135815 0.6683145743 0.05885677407 0.03743150591 + 1212 64 1604.70183 -306.8860427 -306.9645616 0.001226858211 0.6673999208 0.03569772073 0.03741220646 + 1213 64 1604.70183 -306.8855934 -306.9646359 0.001235038901 0.6673046679 0.04336334878 0.03745656827 + 1214 64 1604.70183 -306.8855103 -306.9647287 0.001237786422 0.6642990478 0.02612272166 0.03766276532 + 1215 64 1604.70183 -306.8854656 -306.9647237 0.001238408412 0.6636526089 0.03123046945 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0.3140059434 0.02284913669 + 1703 65 1604.70183 -312.7744321 -312.8612237 0.001335255217 0.4898473658 0.1939039557 0.02183653241 + 1704 65 1604.70183 -312.7769584 -312.8622631 0.00131238102 0.4911278463 0.2438804772 0.0217209834 + 1705 65 1604.70183 -312.7802896 -312.8644083 0.001294134453 0.4777001073 0.1566249126 0.02192511623 + 1706 65 1604.70183 -312.780274 -312.8644088 0.001294382113 0.4775291363 0.1553162351 0.0219119218 +# s_vIn.xyz + 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 + 1716 63 1604.70183 -302.4988 -302.0161101 0.007661744499 0.4741019735 0.5230398817 0.02392615243 + 1717 63 1604.70183 -302.503196 -302.0242245 0.007602723414 0.4439845687 0.3934456449 0.01954618673 + 1718 63 1604.70183 -302.5080162 -302.0319351 0.007556843796 0.4343436784 0.3097762997 0.01835533205 + 1719 63 1604.70183 -302.5166858 -302.041557 0.007541726152 0.4729170245 0.3339746283 0.022282543 + 1720 63 1604.70183 -302.5184911 -302.0422479 0.007559415992 0.4963638653 0.3907744969 0.02355220095 + 1721 63 1604.70183 -302.5264677 -302.0489124 0.007580244183 0.5171429359 0.3084001845 0.0223657876 + 1722 63 1604.70183 -302.5511078 -302.0592399 0.007807428146 0.6003753884 0.2324725691 0.02006992626 + 1723 63 1604.70183 -302.556945 -302.0598006 0.007891181519 0.6221745869 0.264032255 0.02043094953 +# s_vP.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1724 63 1604.70183 -300.8841803 -300.8419004 0.0006711100353 0.6284308222 1.051115235 0.03060541665 + 1725 63 1604.70183 -300.919395 -300.9042829 0.0002398756467 0.2584053828 0.03525655982 0.01299814918 + 1726 63 1604.70183 -300.919457 -300.9042834 0.0002408492179 0.2582084264 0.0375543632 0.01297038629 + 1727 63 1604.70183 -300.9197674 -300.9043871 0.0002441315514 0.2567899241 0.02279477012 0.01313182525 + 1728 63 1604.70183 -300.9199797 -300.9044126 0.0002470957789 0.2563631424 0.02889282738 0.01327873862 + 1729 63 1604.70183 -300.9201918 -300.9044777 0.0002494303526 0.2556511224 0.01859520366 0.01338702613 + 1730 63 1604.70183 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0.1411599181 0.01802163002 + 1769 63 1604.70183 -300.8747167 -300.8991785 0.0003882834203 0.3761269693 0.1663823221 0.0180423025 + 1770 63 1604.70183 -300.761731 -300.7360143 0.0004082013901 1.088711264 1.699764745 0.04991863474 + 1771 63 1604.70183 -300.8774963 -300.9010154 0.0003733197156 0.3607214994 0.09504134909 0.01755173421 + 1772 63 1604.70183 -300.8786136 -300.9012712 0.0003596452757 0.3589639067 0.119374214 0.01804353093 + 1773 63 1604.70183 -300.880973 -300.9024223 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 -300.8971273 -300.9051255 0.0001269544058 0.3038211379 0.0951464456 0.01720447875 + 1784 63 1604.70183 -300.8988964 -300.9054262 0.0001036472504 0.2994103378 0.06599897376 0.01645634222 + 1785 63 1604.70183 -300.9012511 -300.9053614 6.524274878e-05 0.2989152142 0.08283985757 0.01600751186 + 1786 63 1604.70183 -300.9028834 -300.9055698 4.264202282e-05 0.2962186456 0.06327067003 0.01571353764 + 1787 63 1604.70183 -300.9045357 -300.9054704 1.483672216e-05 0.2973243048 0.09085590033 0.01575272449 + 1788 63 1604.70183 -300.9063552 -300.9057429 9.71799273e-06 0.2884807401 0.06941819226 0.01542035128 + 1789 63 1604.70183 -300.9088724 -300.9057308 4.986613893e-05 0.2793016715 0.08288516362 0.01507898621 + 1790 63 1604.70183 -300.9124503 -300.9040208 0.0001338020263 0.2812060245 0.1928511178 0.01489387029 + 1791 63 1604.70183 -300.9109141 -300.9051512 9.147555261e-05 0.2768512385 0.1334998331 0.01491976915 + 1792 63 1604.70183 -300.8321213 -300.8505367 0.0002923070174 0.5785146021 0.6213955083 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/README b/examples/README index 86d14e7078..90831b49f0 100644 --- a/examples/README +++ b/examples/README @@ -104,6 +104,7 @@ prd: parallel replica dynamics of vacancy diffusion in bulk Si python: use of PYTHON package to invoke Python code from input script qeq: use of QEQ package for charge equilibration reaxff: RDX and TATB and several other models using ReaxFF +replicate: use of replicate command rerun: use of rerun and read_dump commands rigid: rigid bodies modeled as independent or coupled shear: sideways shear applied to 2d solid, with and without a void diff --git a/examples/granular/data.particles b/examples/granular/data.particles new file mode 100644 index 0000000000..c9f3bd7a9c --- /dev/null +++ b/examples/granular/data.particles @@ -0,0 +1,18 @@ +Python generated LAMMPS data file + +2 atoms +1 atom types + +0 0.08 xlo xhi +0 0.04 ylo yhi +0 0.08 zlo zhi + +Atoms # sphere + +1 1 0.004 2500 0.04 0.02 0.04 0 0 0 +2 1 0.004 2500 0.04 0.02 0.04416 0 0 0 + +Velocities + +1 0.0 0.0 1 0 0 0 +2 0.0 0.0 -1 0 0 0 diff --git a/examples/granular/in.restitution b/examples/granular/in.restitution new file mode 100644 index 0000000000..e441ed67a7 --- /dev/null +++ b/examples/granular/in.restitution @@ -0,0 +1,24 @@ +units si +atom_style sphere + +boundary p p f +region box block 0 80e-3 0 40e-3 0 80e-3 open 3 open 4 +create_box 2 box + +read_data data.particles add append +group mb type 1 + +pair_style granular +pair_coeff * * hertz/material 1e6 0.8 0.4 tangential mindlin NULL 0.0 0.5 damping coeff_restitution +# pair_coeff * * hooke 1e6 0.5 tangential mindlin 1 1.0 0.0 damping coeff_restitution +comm_modify vel yes + +timestep 1e-9 +fix 1 all nve/sphere +compute s all stress/atom NULL pair + +#dump 1 all custom 2000000 op.dump id x y z vx vy vz +#dump_modify 1 pad 8 +thermo_style custom step ke +run_style verlet +run 10000000 diff --git a/examples/granular/log.13May23.restitution.g++.1 b/examples/granular/log.13May23.restitution.g++.1 new file mode 100644 index 0000000000..e51709d10d --- /dev/null +++ b/examples/granular/log.13May23.restitution.g++.1 @@ -0,0 +1,80 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-93-g4e7bddaa0b) + using 1 OpenMP thread(s) per MPI task +units si +atom_style sphere + +boundary p p f +region box block 0 80e-3 0 40e-3 0 80e-3 open 3 open 4 +create_box 2 box +Created orthogonal box = (0 0 0) to (0.08 0.04 0.08) + 1 by 1 by 1 MPI processor grid + +read_data data.particles add append +Reading data file ... + orthogonal box = (0 0 0) to (0.08 0.04 0.08) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2 atoms + reading velocities ... + 2 velocities + read_data CPU = 0.002 seconds +group mb type 1 +2 atoms in group mb + +pair_style granular +pair_coeff * * hertz/material 1e6 0.8 0.4 tangential mindlin NULL 0.0 0.5 damping coeff_restitution +# pair_coeff * * hooke 1e6 0.5 tangential mindlin 1 1.0 0.0 damping coeff_restitution +comm_modify vel yes + +timestep 1e-9 +fix 1 all nve/sphere +compute s all stress/atom NULL pair + +#dump 1 all custom 2000000 op.dump id x y z vx vy vz +#dump_modify 1 pad 8 +thermo_style custom step ke +run_style verlet +run 10000000 +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 = 0.005 + ghost atom cutoff = 0.005 + binsize = 0.0025, bins = 32 16 32 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair granular, perpetual + attributes: half, newton on, size, history + pair build: half/size/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.1 | 10.1 | 10.1 Mbytes + Step KinEng + 0 8.3775804e-05 + 10000000 5.3616513e-05 +Loop time of 5.99782 on 1 procs for 10000000 steps with 2 atoms + +77.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.60235 | 0.60235 | 0.60235 | 0.0 | 10.04 +Neigh | 0.00021965 | 0.00021965 | 0.00021965 | 0.0 | 0.00 +Comm | 1.7939 | 1.7939 | 1.7939 | 0.0 | 29.91 +Output | 2.5955e-05 | 2.5955e-05 | 2.5955e-05 | 0.0 | 0.00 +Modify | 1.7622 | 1.7622 | 1.7622 | 0.0 | 29.38 +Other | | 1.839 | | | 30.66 + +Nlocal: 2 ave 2 max 2 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: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 14 +Dangerous builds = 0 +Total wall time: 0:00:06 diff --git a/examples/replicate/README b/examples/replicate/README new file mode 100644 index 0000000000..e33739672c --- /dev/null +++ b/examples/replicate/README @@ -0,0 +1,32 @@ +This directory has input scripts which demonstrate how to use the +replicate command both for systems with and without periodic bond +loops. A periodic bond loop is where a chain of bonds spans a +periodic dimension of the box and includes one or more bonds which +cross the periodic boundary to close the loop. + +To run these scripts, LAMMPS should be built with the MOLECULE and +CLASS2 packages. The latter is only needed for the CNT example. + +-------- + +These scripts are tiny examples which illustrate both kinds of +systems. Each produces a series of images which can be visualized. +If the 3 lines for a dump movie command are uncommented, a MPG movie +is produced, assuming LAMMPS is build with FFMPEG support. + +in.replicate.bond.x # linear chains in x direction, bond loop in x +in.replcate.bond.x.y # 2d grid of bonded atoms, bond loops in x and y +in.replicate.bond.xy # linear chains in diagonal direction, bond loop in x and y +in.replicate.bond.noloop # linear chains in x direction, no bond loop + +If you do not use the bond/periodic keyword with the replicate command +in the first 3 of these scripts (which have periodic bond loops), and +visualize the dynamics of hee simulation, you will see how the +replication creates a bogus system. + +-------- + +This script is for a complex system of 3 orthogonal CNTs which has +periodic bond loops in all 3 dimensions xyz. + +in.replicate.cnt diff --git a/examples/replicate/data.bond.x b/examples/replicate/data.bond.x new file mode 100644 index 0000000000..b5f4d49f2d --- /dev/null +++ b/examples/replicate/data.bond.x @@ -0,0 +1,22 @@ +# system with periodic bonds in x + +3 atoms +3 bonds + +1 atom types +1 bond types + +0 3 xlo xhi +0 1 ylo yhi + +Atoms + +1 1 1 0.5 0.5 0 +2 1 1 1.5 0.5 0 +3 1 1 2.5 0.5 0 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 1 diff --git a/examples/replicate/data.bond.x.noloop b/examples/replicate/data.bond.x.noloop new file mode 100644 index 0000000000..4c096724be --- /dev/null +++ b/examples/replicate/data.bond.x.noloop @@ -0,0 +1,21 @@ +# system with non-periodic bonds in x + +3 atoms +2 bonds + +1 atom types +1 bond types + +0 3 xlo xhi +0 1 ylo yhi + +Atoms + +1 1 1 0.5 0.5 0 0 0 0 +2 1 1 1.5 0.5 0 0 0 0 +3 1 1 2.5 0.5 0 -1 0 0 + +Bonds + +1 1 1 2 +2 1 3 1 diff --git a/examples/replicate/data.bond.x.y b/examples/replicate/data.bond.x.y new file mode 100644 index 0000000000..7eaf19a2ae --- /dev/null +++ b/examples/replicate/data.bond.x.y @@ -0,0 +1,43 @@ +# system with periodic bonds in both x and y + +9 atoms +18 bonds + +1 atom types +1 bond types + +0 3 xlo xhi +0 3 ylo yhi + +Atoms + +1 1 1 0.5 0.5 0 +2 1 1 1.5 0.5 0 +3 1 1 2.5 0.5 0 +4 1 1 0.5 1.5 0 +5 1 1 1.5 1.5 0 +6 1 1 2.5 1.5 0 +7 1 1 0.5 2.5 0 +8 1 1 1.5 2.5 0 +9 1 1 2.5 2.5 0 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 1 +4 1 4 5 +5 1 5 6 +6 1 6 4 +7 1 7 8 +8 1 8 9 +9 1 9 7 +10 1 1 4 +11 1 4 7 +12 1 7 1 +13 1 2 5 +14 1 5 8 +15 1 8 2 +16 1 3 6 +17 1 6 9 +18 1 9 3 diff --git a/examples/replicate/data.bond.xy b/examples/replicate/data.bond.xy new file mode 100644 index 0000000000..31e9d8785a --- /dev/null +++ b/examples/replicate/data.bond.xy @@ -0,0 +1,22 @@ +# system with periodic bonds in xy direction + +3 atoms +3 bonds + +1 atom types +1 bond types + +0 3 xlo xhi +0 3 ylo yhi + +Atoms + +1 1 1 0.5 0.5 0 +2 1 1 1.5 1.5 0 +3 1 1 2.5 2.5 0 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 1 diff --git a/examples/replicate/in.replicate.bond.x b/examples/replicate/in.replicate.bond.x new file mode 100644 index 0000000000..868e05f177 --- /dev/null +++ b/examples/replicate/in.replicate.bond.x @@ -0,0 +1,34 @@ +# test of replicating system with periodic bonds in x + +dimension 2 +atom_style molecular + +read_data data.bond.x + +#replicate 3 3 1 +replicate 3 3 1 bond/periodic + +mass 1 1.0 +velocity all create 0.02 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +bond_style harmonic +bond_coeff 1 50.0 1.0 + +special_bonds fene + +fix 1 all nve + +write_data tmp.data.x + +dump 1 all image 100 tmp.image.x.*.ppm type type & + adiam 0.2 bond type 0.1 zoom 1.6 +dump_modify 1 pad 5 + +#dump 2 all movie 100 tmp.movie.x.mpg type type & +# adiam 0.2 bond type 0.1 zoom 1.6 +#dump_modify 2 pad 5 + +run 5000 diff --git a/examples/replicate/in.replicate.bond.x.noloop b/examples/replicate/in.replicate.bond.x.noloop new file mode 100644 index 0000000000..b9862f844d --- /dev/null +++ b/examples/replicate/in.replicate.bond.x.noloop @@ -0,0 +1,34 @@ +# test of replicating system with periodic bonds in x + +dimension 2 +atom_style molecular + +read_data data.bond.x.noloop + +replicate 3 3 1 +#replicate 3 3 1 bond/periodic + +mass 1 1.0 +velocity all create 0.001 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +bond_style harmonic +bond_coeff 1 50.0 1.0 + +special_bonds fene + +fix 1 all nve + +write_data tmp.data.x.non + +dump 1 all image 100 tmp.image.x.non.*.ppm type type & + adiam 0.2 bond type 0.1 zoom 1.6 +dump_modify 1 pad 5 + +#dump 2 all movie 100 tmp.movie.x.non.mpg type type & +# adiam 0.2 bond type 0.1 zoom 1.6 +#dump_modify 2 pad 5 + +run 5000 diff --git a/examples/replicate/in.replicate.bond.x.y b/examples/replicate/in.replicate.bond.x.y new file mode 100644 index 0000000000..100350dc18 --- /dev/null +++ b/examples/replicate/in.replicate.bond.x.y @@ -0,0 +1,34 @@ +# test of replicating system with periodic bonds in both x and y + +dimension 2 +atom_style molecular + +read_data data.bond.x.y + +#replicate 3 3 1 +replicate 3 3 1 bond/periodic + +mass 1 1.0 +velocity all create 0.02 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +bond_style harmonic +bond_coeff 1 50.0 1.0 + +special_bonds fene + +fix 1 all nve + +write_data tmp.data.x.y + +dump 1 all image 100 tmp.image.x.y.*.ppm type type & + adiam 0.2 bond type 0.1 zoom 1.6 +dump_modify 1 pad 5 + +#dump 2 all movie 100 tmp.movie.x.y.mpg type type & +# adiam 0.2 bond type 0.1 zoom 1.6 +#dump_modify 2 pad 5 + +run 5000 diff --git a/examples/replicate/in.replicate.bond.xy b/examples/replicate/in.replicate.bond.xy new file mode 100644 index 0000000000..52ca79ace7 --- /dev/null +++ b/examples/replicate/in.replicate.bond.xy @@ -0,0 +1,34 @@ +# test of replicating system with periodic bonds in xy diagonal direction + +dimension 2 +atom_style molecular + +read_data data.bond.xy + +#replicate 3 3 1 +replicate 3 3 1 bond/periodic + +mass 1 1.0 +velocity all create 0.02 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.5 + +bond_style harmonic +bond_coeff 1 50.0 1.414 + +special_bonds fene + +fix 1 all nve + +write_data tmp.data.xy + +dump 1 all image 100 tmp.image.xy.*.ppm type type & + adiam 0.2 bond type 0.1 zoom 1.6 +dump_modify 1 pad 5 + +#dump 2 all movie 100 tmp.movie.xy.mpg type type & +# adiam 0.2 bond type 0.1 zoom 1.6 +#dump_modify 2 pad 5 + +run 5000 diff --git a/examples/replicate/in.replicate.cnt b/examples/replicate/in.replicate.cnt new file mode 100644 index 0000000000..0b8b384bbb --- /dev/null +++ b/examples/replicate/in.replicate.cnt @@ -0,0 +1,32 @@ +# three orthogonal periodic CNTs +# demo for replicating triply looped system +# infinite loops in x, y, z +# includes bonded interactions across box corners +# includes bonds, angles, dihedrals, impropers (class2) + +units real + +boundary p p p + +atom_style full + +pair_style lj/class2 10 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data three_periodic_CNTs.data.gz + +replicate 2 2 2 bond/periodic + +fix 1 all nve + +run 100 + +# write_restart replicate.restart +# write_data replicate.data diff --git a/examples/replicate/log.6May24.replicate.bond.x.g++.1 b/examples/replicate/log.6May24.replicate.bond.x.g++.1 new file mode 100644 index 0000000000..3f65d11c15 --- /dev/null +++ b/examples/replicate/log.6May24.replicate.bond.x.g++.1 @@ -0,0 +1,125 @@ +LAMMPS (17 Apr 2024) +# test of replicating system with periodic bonds in x + +dimension 2 +atom_style molecular + +read_data data.bond.x +Reading data file ... + orthogonal box = (0 0 -0.5) to (3 1 0.5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3 atoms + scanning bonds ... + 1 = max bonds/atom + orthogonal box = (0 0 -0.5) to (3 1 0.5) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 3 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 + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +#replicate 3 3 1 +replicate 3 3 1 bond/periodic +Replication is creating a 3x3x1 = 9 times larger system... + orthogonal box = (0 0 -0.5) to (9 3 0.5) + 1 by 1 by 1 MPI processor grid + bounding box image = (0 0 0) to (0 0 0) + bounding box extra memory = 0.00 MB + average # of replicas added to proc = 9.00 out of 9 (100.00%) + 27 atoms + 27 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 + replicate CPU = 0.001 seconds + +mass 1 1.0 +velocity all create 0.02 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +bond_style harmonic +bond_coeff 1 50.0 1.0 + +special_bonds fene +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 + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +fix 1 all nve + +write_data tmp.data.x +System init for write_data ... +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 = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 3 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d + bin: standard + +dump 1 all image 100 tmp.image.x.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6 +dump_modify 1 pad 5 + +#dump 2 all movie 100 tmp.movie.x.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6 +#dump_modify 2 pad 5 + +run 5000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +WARNING: Inconsistent image flags (../domain.cpp:1051) +Per MPI rank memory allocation (min/avg/max) = 6.302 | 6.302 | 6.302 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.02 -1.1250229 0 -1.1057636 9.028122 + 5000 0.54111971 -1.9054641 0.29066874 -1.0937172 3.4346743 +Loop time of 0.0764878 on 1 procs for 5000 steps with 27 atoms + +Performance: 28239805.842 tau/day, 65369.921 timesteps/s, 1.765 Matom-step/s +66.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0048837 | 0.0048837 | 0.0048837 | 0.0 | 6.38 +Bond | 0.00065879 | 0.00065879 | 0.00065879 | 0.0 | 0.86 +Neigh | 0.0019897 | 0.0019897 | 0.0019897 | 0.0 | 2.60 +Comm | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 1.68 +Output | 0.066351 | 0.066351 | 0.066351 | 0.0 | 86.75 +Modify | 0.00069789 | 0.00069789 | 0.00069789 | 0.0 | 0.91 +Other | | 0.0006247 | | | 0.82 + +Nlocal: 27 ave 27 max 27 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 108 ave 108 max 108 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 284 ave 284 max 284 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 284 +Ave neighs/atom = 10.518519 +Ave special neighs/atom = 2 +Neighbor list builds = 287 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/replicate/log.6May24.replicate.bond.x.g++.4 b/examples/replicate/log.6May24.replicate.bond.x.g++.4 new file mode 100644 index 0000000000..9e4423d5f6 --- /dev/null +++ b/examples/replicate/log.6May24.replicate.bond.x.g++.4 @@ -0,0 +1,126 @@ +LAMMPS (17 Apr 2024) +WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551) +# test of replicating system with periodic bonds in x + +dimension 2 +atom_style molecular + +read_data data.bond.x +Reading data file ... + orthogonal box = (0 0 -0.5) to (3 1 0.5) + 4 by 1 by 1 MPI processor grid + reading atoms ... + 3 atoms + scanning bonds ... + 1 = max bonds/atom + orthogonal box = (0 0 -0.5) to (3 1 0.5) + 4 by 1 by 1 MPI processor grid + reading bonds ... + 3 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 + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds + +#replicate 3 3 1 +replicate 3 3 1 bond/periodic +Replication is creating a 3x3x1 = 9 times larger system... + orthogonal box = (0 0 -0.5) to (9 3 0.5) + 4 by 1 by 1 MPI processor grid + bounding box image = (0 0 0) to (0 0 0) + bounding box extra memory = 0.00 MB + average # of replicas added to proc = 5.25 out of 9 (58.33%) + 27 atoms + 27 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 + replicate CPU = 0.002 seconds + +mass 1 1.0 +velocity all create 0.02 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +bond_style harmonic +bond_coeff 1 50.0 1.0 + +special_bonds fene +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 + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +fix 1 all nve + +write_data tmp.data.x +System init for write_data ... +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 = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 3 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d + bin: standard + +dump 1 all image 100 tmp.image.x.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6 +dump_modify 1 pad 5 + +#dump 2 all movie 100 tmp.movie.x.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6 +#dump_modify 2 pad 5 + +run 5000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +WARNING: Inconsistent image flags (../domain.cpp:1051) +Per MPI rank memory allocation (min/avg/max) = 6.309 | 6.309 | 6.309 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.02 -1.1250229 0 -1.1057636 9.028122 + 5000 0.50911963 -1.7968226 0.21209852 -1.0944607 4.1676488 +Loop time of 0.21682 on 4 procs for 5000 steps with 27 atoms + +Performance: 9962160.612 tau/day, 23060.557 timesteps/s, 622.635 katom-step/s +93.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.001787 | 0.0021247 | 0.0028772 | 1.0 | 0.98 +Bond | 0.00039682 | 0.00045617 | 0.00059887 | 0.0 | 0.21 +Neigh | 0.0013626 | 0.0014006 | 0.0014798 | 0.1 | 0.65 +Comm | 0.017009 | 0.01791 | 0.018656 | 0.5 | 8.26 +Output | 0.06892 | 0.12188 | 0.18918 | 13.7 | 56.21 +Modify | 0.00060336 | 0.00072159 | 0.00088047 | 0.0 | 0.33 +Other | | 0.07233 | | | 33.36 + +Nlocal: 6.75 ave 7 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Nghost: 64.5 ave 65 max 63 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 70.25 ave 77 max 60 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 281 +Ave neighs/atom = 10.407407 +Ave special neighs/atom = 2 +Neighbor list builds = 287 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/replicate/log.6May24.replicate.bond.x.noloop.g++.1 b/examples/replicate/log.6May24.replicate.bond.x.noloop.g++.1 new file mode 100644 index 0000000000..54893b449a --- /dev/null +++ b/examples/replicate/log.6May24.replicate.bond.x.noloop.g++.1 @@ -0,0 +1,121 @@ +LAMMPS (17 Apr 2024) +# test of replicating system with periodic bonds in x + +dimension 2 +atom_style molecular + +read_data data.bond.x.non +Reading data file ... + orthogonal box = (0 0 -0.5) to (3 1 0.5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3 atoms + scanning bonds ... + 1 = max bonds/atom + orthogonal box = (0 0 -0.5) to (3 1 0.5) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 2 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 + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +replicate 3 3 1 +Replication is creating a 3x3x1 = 9 times larger system... + orthogonal box = (0 0 -0.5) to (9 3 0.5) + 1 by 1 by 1 MPI processor grid + 27 atoms + 18 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 + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + replicate CPU = 0.001 seconds +#replicate 3 3 1 bond/periodic + +mass 1 1.0 +velocity all create 0.001 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +bond_style harmonic +bond_coeff 1 50.0 1.0 + +special_bonds fene +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 + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + +fix 1 all nve + +write_data tmp.data.x.non +System init for write_data ... +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 = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 3 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d + bin: standard + +dump 1 all image 100 tmp.image.x.non.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6 +dump_modify 1 pad 5 + +#dump 2 all movie 100 tmp.movie.x.non.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6 +#dump_modify 2 pad 5 + +run 5000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.052 | 6.052 | 6.052 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.001 -1.1250229 0 -1.1240599 13.009826 + 5000 0.62003692 -2.0147214 0.30861545 -1.1090334 8.0279226 +Loop time of 0.0734456 on 1 procs for 5000 steps with 27 atoms + +Performance: 29409520.548 tau/day, 68077.594 timesteps/s, 1.838 Matom-step/s +94.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0051444 | 0.0051444 | 0.0051444 | 0.0 | 7.00 +Bond | 0.00048789 | 0.00048789 | 0.00048789 | 0.0 | 0.66 +Neigh | 0.0019333 | 0.0019333 | 0.0019333 | 0.0 | 2.63 +Comm | 0.001332 | 0.001332 | 0.001332 | 0.0 | 1.81 +Output | 0.063139 | 0.063139 | 0.063139 | 0.0 | 85.97 +Modify | 0.00077014 | 0.00077014 | 0.00077014 | 0.0 | 1.05 +Other | | 0.0006387 | | | 0.87 + +Nlocal: 27 ave 27 max 27 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 101 ave 101 max 101 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 288 ave 288 max 288 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 288 +Ave neighs/atom = 10.666667 +Ave special neighs/atom = 1.3333333 +Neighbor list builds = 322 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/replicate/log.6May24.replicate.bond.x.noloop.g++.4 b/examples/replicate/log.6May24.replicate.bond.x.noloop.g++.4 new file mode 100644 index 0000000000..54d9741781 --- /dev/null +++ b/examples/replicate/log.6May24.replicate.bond.x.noloop.g++.4 @@ -0,0 +1,122 @@ +LAMMPS (17 Apr 2024) +WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551) +# test of replicating system with periodic bonds in x + +dimension 2 +atom_style molecular + +read_data data.bond.x.non +Reading data file ... + orthogonal box = (0 0 -0.5) to (3 1 0.5) + 4 by 1 by 1 MPI processor grid + reading atoms ... + 3 atoms + scanning bonds ... + 1 = max bonds/atom + orthogonal box = (0 0 -0.5) to (3 1 0.5) + 4 by 1 by 1 MPI processor grid + reading bonds ... + 2 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 + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +replicate 3 3 1 +Replication is creating a 3x3x1 = 9 times larger system... + orthogonal box = (0 0 -0.5) to (9 3 0.5) + 4 by 1 by 1 MPI processor grid + 27 atoms + 18 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 + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + replicate CPU = 0.002 seconds +#replicate 3 3 1 bond/periodic + +mass 1 1.0 +velocity all create 0.001 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +bond_style harmonic +bond_coeff 1 50.0 1.0 + +special_bonds fene +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 + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + +fix 1 all nve + +write_data tmp.data.x.non +System init for write_data ... +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 = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 3 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d + bin: standard + +dump 1 all image 100 tmp.image.x.non.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6 +dump_modify 1 pad 5 + +#dump 2 all movie 100 tmp.movie.x.non.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6 +#dump_modify 2 pad 5 + +run 5000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.059 | 6.059 | 6.059 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.001 -1.1250229 0 -1.1240599 13.009826 + 5000 0.74931971 -2.233724 0.40158766 -1.1105692 5.6354701 +Loop time of 0.197835 on 4 procs for 5000 steps with 27 atoms + +Performance: 10918214.594 tau/day, 25273.645 timesteps/s, 682.388 katom-step/s +88.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0018771 | 0.0021131 | 0.0027188 | 0.8 | 1.07 +Bond | 0.00032659 | 0.00038248 | 0.00049555 | 0.0 | 0.19 +Neigh | 0.001385 | 0.0014211 | 0.0014704 | 0.1 | 0.72 +Comm | 0.017163 | 0.017405 | 0.017805 | 0.2 | 8.80 +Output | 0.070971 | 0.11052 | 0.17112 | 12.1 | 55.87 +Modify | 0.00058993 | 0.00067708 | 0.00075608 | 0.0 | 0.34 +Other | | 0.06532 | | | 33.02 + +Nlocal: 6.75 ave 7 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Nghost: 59.75 ave 60 max 59 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 72 ave 79 max 63 min +Histogram: 1 0 0 0 0 0 2 0 0 1 + +Total # of neighbors = 288 +Ave neighs/atom = 10.666667 +Ave special neighs/atom = 1.3333333 +Neighbor list builds = 323 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/replicate/log.6May24.replicate.bond.x.y.g++.1 b/examples/replicate/log.6May24.replicate.bond.x.y.g++.1 new file mode 100644 index 0000000000..45308d9a90 --- /dev/null +++ b/examples/replicate/log.6May24.replicate.bond.x.y.g++.1 @@ -0,0 +1,125 @@ +LAMMPS (17 Apr 2024) +# test of replicating system with periodic bonds in both x and y + +dimension 2 +atom_style molecular + +read_data data.bond.x.y +Reading data file ... + orthogonal box = (0 0 -0.5) to (3 3 0.5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9 atoms + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0 0 -0.5) to (3 3 0.5) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 18 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 48 = max # of 1-4 neighbors + 8 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +#replicate 3 3 1 +replicate 3 3 1 bond/periodic +Replication is creating a 3x3x1 = 9 times larger system... + orthogonal box = (0 0 -0.5) to (9 9 0.5) + 1 by 1 by 1 MPI processor grid + bounding box image = (0 0 0) to (0 0 0) + bounding box extra memory = 0.00 MB + average # of replicas added to proc = 9.00 out of 9 (100.00%) + 81 atoms + 162 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 48 = max # of 1-4 neighbors + 24 = max # of special neighbors + special bonds CPU = 0.000 seconds + replicate CPU = 0.001 seconds + +mass 1 1.0 +velocity all create 0.02 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +bond_style harmonic +bond_coeff 1 50.0 1.0 + +special_bonds fene +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 4 = max # of 1-2 neighbors + 24 = max # of special neighbors + special bonds CPU = 0.000 seconds + +fix 1 all nve + +write_data tmp.data.x.y +System init for write_data ... +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 = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d + bin: standard + +dump 1 all image 100 tmp.image.x.y.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6 +dump_modify 1 pad 5 + +#dump 2 all movie 100 tmp.movie.x.y.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6 +#dump_modify 2 pad 5 + +run 5000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +WARNING: Inconsistent image flags (../domain.cpp:1051) +Per MPI rank memory allocation (min/avg/max) = 7.555 | 7.555 | 7.555 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.02 -1.1250229 0 -1.1052698 -2.9713842 + 5000 0.046175679 -1.2280388 0.080003864 -1.1024293 -4.1097897 +Loop time of 0.212344 on 1 procs for 5000 steps with 81 atoms + +Performance: 10172161.526 tau/day, 23546.670 timesteps/s, 1.907 Matom-step/s +93.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.01283 | 0.01283 | 0.01283 | 0.0 | 6.04 +Bond | 0.0032785 | 0.0032785 | 0.0032785 | 0.0 | 1.54 +Neigh | 0.0018379 | 0.0018379 | 0.0018379 | 0.0 | 0.87 +Comm | 0.0016247 | 0.0016247 | 0.0016247 | 0.0 | 0.77 +Output | 0.18991 | 0.18991 | 0.18991 | 0.0 | 89.44 +Modify | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 0.86 +Other | | 0.001039 | | | 0.49 + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 144 ave 144 max 144 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 714 ave 714 max 714 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 714 +Ave neighs/atom = 8.8148148 +Ave special neighs/atom = 4 +Neighbor list builds = 72 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/replicate/log.6May24.replicate.bond.x.y.g++.4 b/examples/replicate/log.6May24.replicate.bond.x.y.g++.4 new file mode 100644 index 0000000000..f232a4e428 --- /dev/null +++ b/examples/replicate/log.6May24.replicate.bond.x.y.g++.4 @@ -0,0 +1,126 @@ +LAMMPS (17 Apr 2024) +WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551) +# test of replicating system with periodic bonds in both x and y + +dimension 2 +atom_style molecular + +read_data data.bond.x.y +Reading data file ... + orthogonal box = (0 0 -0.5) to (3 3 0.5) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 9 atoms + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0 0 -0.5) to (3 3 0.5) + 2 by 2 by 1 MPI processor grid + reading bonds ... + 18 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 48 = max # of 1-4 neighbors + 8 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds + +#replicate 3 3 1 +replicate 3 3 1 bond/periodic +Replication is creating a 3x3x1 = 9 times larger system... + orthogonal box = (0 0 -0.5) to (9 9 0.5) + 2 by 2 by 1 MPI processor grid + bounding box image = (0 0 0) to (0 0 0) + bounding box extra memory = 0.00 MB + average # of replicas added to proc = 6.25 out of 9 (69.44%) + 81 atoms + 162 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 48 = max # of 1-4 neighbors + 24 = max # of special neighbors + special bonds CPU = 0.000 seconds + replicate CPU = 0.001 seconds + +mass 1 1.0 +velocity all create 0.02 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +bond_style harmonic +bond_coeff 1 50.0 1.0 + +special_bonds fene +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 4 = max # of 1-2 neighbors + 24 = max # of special neighbors + special bonds CPU = 0.000 seconds + +fix 1 all nve + +write_data tmp.data.x.y +System init for write_data ... +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 = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d + bin: standard + +dump 1 all image 100 tmp.image.x.y.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6 +dump_modify 1 pad 5 + +#dump 2 all movie 100 tmp.movie.x.y.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6 +#dump_modify 2 pad 5 + +run 5000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +WARNING: Inconsistent image flags (../domain.cpp:1051) +Per MPI rank memory allocation (min/avg/max) = 7.552 | 7.552 | 7.552 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.02 -1.1250229 0 -1.1052698 -2.9713842 + 5000 0.046175679 -1.2280388 0.080003864 -1.1024293 -4.1097897 +Loop time of 0.273847 on 4 procs for 5000 steps with 81 atoms + +Performance: 7887622.810 tau/day, 18258.386 timesteps/s, 1.479 Matom-step/s +92.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0039465 | 0.0042593 | 0.0046129 | 0.4 | 1.56 +Bond | 0.0011489 | 0.001207 | 0.0012757 | 0.2 | 0.44 +Neigh | 0.00079819 | 0.0008044 | 0.00081324 | 0.0 | 0.29 +Comm | 0.024107 | 0.024703 | 0.025269 | 0.3 | 9.02 +Output | 0.14406 | 0.18123 | 0.23779 | 8.7 | 66.18 +Modify | 0.00089401 | 0.00095321 | 0.0010422 | 0.0 | 0.35 +Other | | 0.06069 | | | 22.16 + +Nlocal: 20.25 ave 22 max 19 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 81.5 ave 82 max 80 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 178.5 ave 195 max 165 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 714 +Ave neighs/atom = 8.8148148 +Ave special neighs/atom = 4 +Neighbor list builds = 72 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/replicate/log.6May24.replicate.bond.xy.g++.1 b/examples/replicate/log.6May24.replicate.bond.xy.g++.1 new file mode 100644 index 0000000000..207b65ef9b --- /dev/null +++ b/examples/replicate/log.6May24.replicate.bond.xy.g++.1 @@ -0,0 +1,125 @@ +LAMMPS (17 Apr 2024) +# test of replicating system with periodic bonds in xy diagonal direction + +dimension 2 +atom_style molecular + +read_data data.bond.xy +Reading data file ... + orthogonal box = (0 0 -0.5) to (3 3 0.5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3 atoms + scanning bonds ... + 1 = max bonds/atom + orthogonal box = (0 0 -0.5) to (3 3 0.5) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 3 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 + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +#replicate 3 3 1 +replicate 3 3 1 bond/periodic +Replication is creating a 3x3x1 = 9 times larger system... + orthogonal box = (0 0 -0.5) to (9 9 0.5) + 1 by 1 by 1 MPI processor grid + bounding box image = (0 0 0) to (0 0 0) + bounding box extra memory = 0.00 MB + average # of replicas added to proc = 9.00 out of 9 (100.00%) + 27 atoms + 27 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 + replicate CPU = 0.001 seconds + +mass 1 1.0 +velocity all create 0.02 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.5 + +bond_style harmonic +bond_coeff 1 50.0 1.414 + +special_bonds fene +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 + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +fix 1 all nve + +write_data tmp.data.xy +System init for write_data ... +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 = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d + bin: standard + +dump 1 all image 100 tmp.image.xy.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6 +dump_modify 1 pad 5 + +#dump 2 all movie 100 tmp.movie.xy.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6 +#dump_modify 2 pad 5 + +run 5000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +WARNING: Inconsistent image flags (../domain.cpp:1051) +Per MPI rank memory allocation (min/avg/max) = 6.302 | 6.302 | 6.302 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.02 -0.66256987 2.2804444e-06 -0.64330834 -0.59475371 + 5000 0.43110862 -1.1484506 0.16888799 -0.56442095 -0.3683968 +Loop time of 0.124095 on 1 procs for 5000 steps with 27 atoms + +Performance: 17406010.885 tau/day, 40291.692 timesteps/s, 1.088 Matom-step/s +82.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0013734 | 0.0013734 | 0.0013734 | 0.0 | 1.11 +Bond | 0.00064058 | 0.00064058 | 0.00064058 | 0.0 | 0.52 +Neigh | 0.00090424 | 0.00090424 | 0.00090424 | 0.0 | 0.73 +Comm | 0.00081732 | 0.00081732 | 0.00081732 | 0.0 | 0.66 +Output | 0.11905 | 0.11905 | 0.11905 | 0.0 | 95.93 +Modify | 0.0007252 | 0.0007252 | 0.0007252 | 0.0 | 0.58 +Other | | 0.0005888 | | | 0.47 + +Nlocal: 27 ave 27 max 27 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 45 ave 45 max 45 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 66 ave 66 max 66 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 66 +Ave neighs/atom = 2.4444444 +Ave special neighs/atom = 2 +Neighbor list builds = 244 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/replicate/log.6May24.replicate.bond.xy.g++.4 b/examples/replicate/log.6May24.replicate.bond.xy.g++.4 new file mode 100644 index 0000000000..a8ef944ec7 --- /dev/null +++ b/examples/replicate/log.6May24.replicate.bond.xy.g++.4 @@ -0,0 +1,126 @@ +LAMMPS (17 Apr 2024) +WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551) +# test of replicating system with periodic bonds in xy diagonal direction + +dimension 2 +atom_style molecular + +read_data data.bond.xy +Reading data file ... + orthogonal box = (0 0 -0.5) to (3 3 0.5) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 3 atoms + scanning bonds ... + 1 = max bonds/atom + orthogonal box = (0 0 -0.5) to (3 3 0.5) + 2 by 2 by 1 MPI processor grid + reading bonds ... + 3 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 + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds + +#replicate 3 3 1 +replicate 3 3 1 bond/periodic +Replication is creating a 3x3x1 = 9 times larger system... + orthogonal box = (0 0 -0.5) to (9 9 0.5) + 2 by 2 by 1 MPI processor grid + bounding box image = (0 0 0) to (0 0 0) + bounding box extra memory = 0.00 MB + average # of replicas added to proc = 6.25 out of 9 (69.44%) + 27 atoms + 27 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 + replicate CPU = 0.001 seconds + +mass 1 1.0 +velocity all create 0.02 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.5 + +bond_style harmonic +bond_coeff 1 50.0 1.414 + +special_bonds fene +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 + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +fix 1 all nve + +write_data tmp.data.xy +System init for write_data ... +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 = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d + bin: standard + +dump 1 all image 100 tmp.image.xy.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6 +dump_modify 1 pad 5 + +#dump 2 all movie 100 tmp.movie.xy.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6 +#dump_modify 2 pad 5 + +run 5000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +WARNING: Inconsistent image flags (../domain.cpp:1051) +Per MPI rank memory allocation (min/avg/max) = 6.301 | 6.301 | 6.301 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.02 -0.66256988 2.2804444e-06 -0.64330834 -0.59475371 + 5000 0.43110877 -1.1484507 0.168888 -0.56442093 -0.36839692 +Loop time of 0.286423 on 4 procs for 5000 steps with 27 atoms + +Performance: 7541285.935 tau/day, 17456.680 timesteps/s, 471.330 katom-step/s +92.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00054941 | 0.00084836 | 0.0013689 | 0.0 | 0.30 +Bond | 0.00034068 | 0.00045816 | 0.00068461 | 0.0 | 0.16 +Neigh | 0.00092076 | 0.00098494 | 0.0010463 | 0.0 | 0.34 +Comm | 0.018151 | 0.018737 | 0.019531 | 0.4 | 6.54 +Output | 0.13261 | 0.19363 | 0.2596 | 10.7 | 67.60 +Modify | 0.00053153 | 0.00071381 | 0.0010268 | 0.0 | 0.25 +Other | | 0.07105 | | | 24.81 + +Nlocal: 6.75 ave 9 max 5 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 26.25 ave 28 max 25 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 16.5 ave 23 max 10 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 66 +Ave neighs/atom = 2.4444444 +Ave special neighs/atom = 2 +Neighbor list builds = 244 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/replicate/log.6May24.replicate.cnt.g++.1 b/examples/replicate/log.6May24.replicate.cnt.g++.1 new file mode 100644 index 0000000000..f44032e723 --- /dev/null +++ b/examples/replicate/log.6May24.replicate.cnt.g++.1 @@ -0,0 +1,134 @@ +LAMMPS (17 Apr 2024) +# three orthogonal periodic CNTs +# demo for replicating triply looped system +# infinite loops in x, y, z +# includes bonded interactions across box corners +# includes bonds, angles, dihedrals, impropers (class2) + +units real + +boundary p p p + +atom_style full + +pair_style lj/class2 10 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data three_periodic_CNTs.data.gz +Reading data file ... + orthogonal box = (0 0 0) to (80.96 80.96 80.96) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3168 atoms + reading velocities ... + 3168 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 3 = max angles/atom + scanning dihedrals ... + 12 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (0 0 0) to (80.96 80.96 80.96) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 4752 bonds + reading angles ... + 9504 angles + reading dihedrals ... + 19008 dihedrals + reading impropers ... + 3168 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 3 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 18 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_data CPU = 0.056 seconds + +replicate 2 2 2 bond/periodic +Replication is creating a 2x2x2 = 8 times larger system... + orthogonal box = (0 0 0) to (161.92 161.92 161.92) + 1 by 1 by 1 MPI processor grid + bounding box image = (0 0 0) to (0 0 0) + bounding box extra memory = 1.62 MB + average # of replicas added to proc = 8.00 out of 8 (100.00%) + 25344 atoms + 38016 bonds + 76032 angles + 152064 dihedrals + 25344 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 3 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 18 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.012 seconds + replicate CPU = 0.027 seconds + +fix 1 all nve + +run 100 +Generated 0 of 0 mixed pair_coeff terms from sixthpower/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 = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 27 27 27 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/class2, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:1051) +Per MPI rank memory allocation (min/avg/max) = 51.87 | 51.87 | 51.87 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -14266.189 1466925.5 1452659.3 -29908.753 + 100 2155.9128 -17224.188 1306769.8 1452409 1985.2082 +Loop time of 5.0155 on 1 procs for 100 steps with 25344 atoms + +Performance: 1.723 ns/day, 13.932 hours/ns, 19.938 timesteps/s, 505.314 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.6557 | 1.6557 | 1.6557 | 0.0 | 33.01 +Bond | 3.2813 | 3.2813 | 3.2813 | 0.0 | 65.42 +Neigh | 0.047025 | 0.047025 | 0.047025 | 0.0 | 0.94 +Comm | 0.0085317 | 0.0085317 | 0.0085317 | 0.0 | 0.17 +Output | 7.8551e-05 | 7.8551e-05 | 7.8551e-05 | 0.0 | 0.00 +Modify | 0.014635 | 0.014635 | 0.014635 | 0.0 | 0.29 +Other | | 0.008159 | | | 0.16 + +Nlocal: 25344 ave 25344 max 25344 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 22737 ave 22737 max 22737 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.89358e+06 ave 2.89358e+06 max 2.89358e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2893576 +Ave neighs/atom = 114.17203 +Ave special neighs/atom = 18 +Neighbor list builds = 1 +Dangerous builds = 0 + +# write_restart replicate.restart +# write_data replicate.data +Total wall time: 0:00:05 diff --git a/examples/replicate/log.6May24.replicate.cnt.g++.4 b/examples/replicate/log.6May24.replicate.cnt.g++.4 new file mode 100644 index 0000000000..57abdf767d --- /dev/null +++ b/examples/replicate/log.6May24.replicate.cnt.g++.4 @@ -0,0 +1,135 @@ +LAMMPS (17 Apr 2024) +WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551) +# three orthogonal periodic CNTs +# demo for replicating triply looped system +# infinite loops in x, y, z +# includes bonded interactions across box corners +# includes bonds, angles, dihedrals, impropers (class2) + +units real + +boundary p p p + +atom_style full + +pair_style lj/class2 10 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data three_periodic_CNTs.data.gz +Reading data file ... + orthogonal box = (0 0 0) to (80.96 80.96 80.96) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3168 atoms + reading velocities ... + 3168 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 3 = max angles/atom + scanning dihedrals ... + 12 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (0 0 0) to (80.96 80.96 80.96) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 4752 bonds + reading angles ... + 9504 angles + reading dihedrals ... + 19008 dihedrals + reading impropers ... + 3168 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 3 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 18 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.064 seconds + +replicate 2 2 2 bond/periodic +Replication is creating a 2x2x2 = 8 times larger system... + orthogonal box = (0 0 0) to (161.92 161.92 161.92) + 1 by 2 by 2 MPI processor grid + bounding box image = (0 0 0) to (0 0 0) + bounding box extra memory = 1.62 MB + average # of replicas added to proc = 4.50 out of 8 (56.25%) + 25344 atoms + 38016 bonds + 76032 angles + 152064 dihedrals + 25344 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 3 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 18 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.004 seconds + replicate CPU = 0.012 seconds + +fix 1 all nve + +run 100 +Generated 0 of 0 mixed pair_coeff terms from sixthpower/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 = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 27 27 27 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/class2, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:1051) +Per MPI rank memory allocation (min/avg/max) = 28.69 | 28.69 | 28.69 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -14266.189 1466925.5 1452659.3 -29908.753 + 100 2155.9128 -17224.188 1306769.8 1452409 1985.2082 +Loop time of 1.3667 on 4 procs for 100 steps with 25344 atoms + +Performance: 6.322 ns/day, 3.796 hours/ns, 73.169 timesteps/s, 1.854 Matom-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 | 0.43424 | 0.43539 | 0.43741 | 0.2 | 31.86 +Bond | 0.88613 | 0.89013 | 0.90094 | 0.7 | 65.13 +Neigh | 0.013198 | 0.013199 | 0.013201 | 0.0 | 0.97 +Comm | 0.010742 | 0.020522 | 0.02546 | 4.1 | 1.50 +Output | 3.2788e-05 | 3.6302e-05 | 4.4556e-05 | 0.0 | 0.00 +Modify | 0.0042029 | 0.0042366 | 0.004267 | 0.0 | 0.31 +Other | | 0.003188 | | | 0.23 + +Nlocal: 6336 ave 6336 max 6336 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 10558 ave 10558 max 10558 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 723394 ave 723394 max 723394 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2893576 +Ave neighs/atom = 114.17203 +Ave special neighs/atom = 18 +Neighbor list builds = 1 +Dangerous builds = 0 + +# write_restart replicate.restart +# write_data replicate.data +Total wall time: 0:00:01 diff --git a/examples/replicate/three_periodic_CNTs.data.gz b/examples/replicate/three_periodic_CNTs.data.gz new file mode 100644 index 0000000000..718c91896a Binary files /dev/null and b/examples/replicate/three_periodic_CNTs.data.gz differ 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/fortran/lammps.f90 b/fortran/lammps.f90 index c297bad2ef..083fcbe948 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -113,6 +113,9 @@ MODULE LIBLAMMPS PROCEDURE :: get_mpi_comm => lmp_get_mpi_comm PROCEDURE :: extract_setting => lmp_extract_setting PROCEDURE :: extract_global => lmp_extract_global + PROCEDURE, PRIVATE :: lmp_map_atom_int + PROCEDURE, PRIVATE :: lmp_map_atom_big + GENERIC :: map_atom => lmp_map_atom_int, lmp_map_atom_big PROCEDURE :: extract_atom => lmp_extract_atom PROCEDURE :: extract_compute => lmp_extract_compute PROCEDURE :: extract_fix => lmp_extract_fix @@ -508,6 +511,13 @@ MODULE LIBLAMMPS TYPE(c_ptr) :: lammps_extract_global END FUNCTION lammps_extract_global + FUNCTION lammps_map_atom(handle, tag) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), INTENT(IN), VALUE :: handle, tag + INTEGER(c_int) :: lammps_map_atom + END FUNCTION lammps_map_atom + FUNCTION lammps_extract_atom_datatype(handle, name) BIND(C) IMPORT :: c_ptr, c_int IMPLICIT NONE @@ -1323,6 +1333,38 @@ CONTAINS END SELECT END FUNCTION + ! equivalent function to lammps_map_atom (for 32-bit integer tags) + INTEGER FUNCTION lmp_map_atom_int(self, id) + CLASS(lammps), INTENT(IN) :: self + INTEGER(c_int), INTENT(IN), TARGET :: id + INTEGER(c_int64_t), TARGET :: id64 + TYPE(c_ptr) :: Cptr + + IF (SIZE_TAGINT == 8) THEN + id64 = id + Cptr = C_LOC(id64) + ELSE + Cptr = C_LOC(id) + END IF + lmp_map_atom_int = lammps_map_atom(self%handle, Cptr) + 1 + END FUNCTION lmp_map_atom_int + + ! equivalent function to lammps_map_atom (for 64-bit integer tags) + INTEGER FUNCTION lmp_map_atom_big(self, id) + CLASS(lammps), INTENT(IN) :: self + INTEGER(c_int64_t), INTENT(IN), TARGET :: id + INTEGER(c_int), TARGET :: id32 + TYPE(c_ptr) :: Cptr + + IF (SIZE_TAGINT == 8) THEN + Cptr = C_LOC(id) + ELSE + id32 = id + Cptr = C_LOC(id32) + END IF + lmp_map_atom_big = lammps_map_atom(self%handle, Cptr) + 1 + END FUNCTION lmp_map_atom_big + ! equivalent function to lammps_extract_atom ! the assignment is actually overloaded so as to bind the pointers to ! lammps data based on the information available from LAMMPS 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/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index f7b8af7695..4fbc900297 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,5 +1,18 @@ # CHANGELOG +## [4.3.01](https://github.com/kokkos/kokkos/tree/4.3.01) +[Full Changelog](https://github.com/kokkos/kokkos/compare/4.3.00...4.3.01) + +### Backend and Architecture Enhancements: + +#### HIP: +* MI300 support unified memory support [\#6877](https://github.com/kokkos/kokkos/pull/6877) + +### Bug Fixes +* Serial: Use the provided execution space instance in TeamPolicy [\#6951](https://github.com/kokkos/kokkos/pull/6951) +* `nvcc_wrapper`: bring back support for `--fmad` option [\#6931](https://github.com/kokkos/kokkos/pull/6931) +* Fix CUDA reduction overflow for `RangePolicy` [\#6578](https://github.com/kokkos/kokkos/pull/6578) + ## [4.3.00](https://github.com/kokkos/kokkos/tree/4.3.00) (2024-03-19) [Full Changelog](https://github.com/kokkos/kokkos/compare/4.2.01...4.3.00) @@ -39,7 +52,7 @@ * Make the OpenACC backend asynchronous [\#6772](https://github.com/kokkos/kokkos/pull/6772) #### Threads: -* Add missing broadcast to TeamThreadRange parallel_scan [\#6601](https://github.com/kokkos/kokkos/pull/6446) +* Add missing broadcast to TeamThreadRange parallel_scan [\#6601](https://github.com/kokkos/kokkos/pull/6601) #### OpenMP: * Improve performance of view initializations and filling with zeros [\#6573](https://github.com/kokkos/kokkos/pull/6573) diff --git a/lib/kokkos/CMakeLists.txt b/lib/kokkos/CMakeLists.txt index 93a796f200..76f2183db8 100644 --- a/lib/kokkos/CMakeLists.txt +++ b/lib/kokkos/CMakeLists.txt @@ -151,7 +151,7 @@ ENDIF() set(Kokkos_VERSION_MAJOR 4) set(Kokkos_VERSION_MINOR 3) -set(Kokkos_VERSION_PATCH 0) +set(Kokkos_VERSION_PATCH 1) set(Kokkos_VERSION "${Kokkos_VERSION_MAJOR}.${Kokkos_VERSION_MINOR}.${Kokkos_VERSION_PATCH}") message(STATUS "Kokkos version: ${Kokkos_VERSION}") math(EXPR KOKKOS_VERSION "${Kokkos_VERSION_MAJOR} * 10000 + ${Kokkos_VERSION_MINOR} * 100 + ${Kokkos_VERSION_PATCH}") diff --git a/lib/kokkos/Copyright.txt b/lib/kokkos/Copyright.txt index 5e2f8d8647..cbba3efc7b 100644 --- a/lib/kokkos/Copyright.txt +++ b/lib/kokkos/Copyright.txt @@ -1,41 +1,8 @@ -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER +************************************************************************ + + Kokkos v. 4.0 + Copyright (2022) National Technology & Engineering + Solutions of Sandia, LLC (NTESS). + +Under the terms of Contract DE-NA0003525 with NTESS, +the U.S. Government retains certain rights in this software. diff --git a/lib/kokkos/LICENSE b/lib/kokkos/LICENSE index 6572cc2db0..4d9d69d7c4 100644 --- a/lib/kokkos/LICENSE +++ b/lib/kokkos/LICENSE @@ -1,13 +1,3 @@ - ************************************************************************ - - Kokkos v. 4.0 - Copyright (2022) National Technology & Engineering - Solutions of Sandia, LLC (NTESS). - - Under the terms of Contract DE-NA0003525 with NTESS, - the U.S. Government retains certain rights in this software. - - ============================================================================== Kokkos is under the Apache License v2.0 with LLVM Exceptions: ============================================================================== diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index a167ce2070..14a417b532 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -12,7 +12,7 @@ endif KOKKOS_VERSION_MAJOR = 4 KOKKOS_VERSION_MINOR = 3 -KOKKOS_VERSION_PATCH = 0 +KOKKOS_VERSION_PATCH = 1 KOKKOS_VERSION = $(shell echo $(KOKKOS_VERSION_MAJOR)*10000+$(KOKKOS_VERSION_MINOR)*100+$(KOKKOS_VERSION_PATCH) | bc) # Options: Cuda,HIP,SYCL,OpenMPTarget,OpenMP,Threads,Serial @@ -1232,6 +1232,22 @@ ifneq ($(KOKKOS_INTERNAL_NEW_CONFIG), 0) tmp := $(call kokkos_update_config_header, KOKKOS_FWD_HPP_, "KokkosCore_Config_FwdBackend.tmp", "KokkosCore_Config_FwdBackend.hpp") tmp := $(call kokkos_update_config_header, KOKKOS_SETUP_HPP_, "KokkosCore_Config_SetupBackend.tmp", "KokkosCore_Config_SetupBackend.hpp") tmp := $(call kokkos_update_config_header, KOKKOS_DECLARE_HPP_, "KokkosCore_Config_DeclareBackend.tmp", "KokkosCore_Config_DeclareBackend.hpp") + ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) + tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") + tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") + endif + ifeq ($(KOKKOS_INTERNAL_USE_THREADS), 1) + tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") + tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") + endif + ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") + tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") + endif + ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) + tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") + tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") + endif ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") @@ -1251,26 +1267,10 @@ ifneq ($(KOKKOS_INTERNAL_NEW_CONFIG), 0) tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_SetupBackend.hpp") endif - ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) - tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") - tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") - endif ifeq ($(KOKKOS_INTERNAL_USE_OPENACC), 1) tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") endif - ifeq ($(KOKKOS_INTERNAL_USE_THREADS), 1) - tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") - tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") - endif - ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) - tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") - tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") - endif - ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) - tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") - tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") - endif endif KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/*.hpp) diff --git a/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortImpl.hpp b/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortImpl.hpp index 4c174b5fda..0894622891 100644 --- a/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortImpl.hpp +++ b/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortImpl.hpp @@ -399,9 +399,14 @@ sort_device_view_with_comparator( using ViewType = Kokkos::View; using MemSpace = typename ViewType::memory_space; +// Note with HIP unified memory this code path is still the right thing to do +// if we end up here when RocThrust is not enabled. +// The create_mirror_view_and_copy will do the right thing (no copy). +#ifndef KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY static_assert(!SpaceAccessibility::accessible, "Impl::sort_device_view_with_comparator: should not be called " "on a view that is already accessible on the host"); +#endif copy_to_host_run_stdsort_copy_back(exec, view, comparator); } diff --git a/lib/kokkos/bin/nvcc_wrapper b/lib/kokkos/bin/nvcc_wrapper index 9b935835d5..dbfef2267f 100755 --- a/lib/kokkos/bin/nvcc_wrapper +++ b/lib/kokkos/bin/nvcc_wrapper @@ -229,7 +229,7 @@ do fi ;; #Handle known nvcc args - --dryrun|-dryrun|--verbose|--keep|-keep|--source-in-ptx|-src-in-ptx|--keep-dir*|-keep-dir*|-G|-lineinfo|--generate-line-info|-extended-lambda|-expt-extended-lambda|-expt-relaxed-constexpr|--resource-usage|-res-usage|-fmad=*|--use_fast_math|-use_fast_math|--Wext-lambda-captures-this|-Wext-lambda-captures-this) + --dryrun|-dryrun|--verbose|--keep|-keep|--source-in-ptx|-src-in-ptx|--keep-dir*|-keep-dir*|-G|-lineinfo|--generate-line-info|-extended-lambda|-expt-extended-lambda|-expt-relaxed-constexpr|--resource-usage|-res-usage|--fmad=*|-fmad=*|--use_fast_math|-use_fast_math|--Wext-lambda-captures-this|-Wext-lambda-captures-this) cuda_args="$cuda_args $1" ;; #Handle more known nvcc args diff --git a/lib/kokkos/cmake/KokkosCore_config.h.in b/lib/kokkos/cmake/KokkosCore_config.h.in index 2df0f6c520..3ab39cd6ab 100644 --- a/lib/kokkos/cmake/KokkosCore_config.h.in +++ b/lib/kokkos/cmake/KokkosCore_config.h.in @@ -39,6 +39,7 @@ #cmakedefine KOKKOS_ENABLE_IMPL_CUDA_MALLOC_ASYNC #cmakedefine KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE #cmakedefine KOKKOS_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS +#cmakedefine KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY #cmakedefine KOKKOS_ENABLE_IMPL_HPX_ASYNC_DISPATCH #cmakedefine KOKKOS_ENABLE_DEBUG #cmakedefine KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK diff --git a/lib/kokkos/cmake/kokkos_enable_devices.cmake b/lib/kokkos/cmake/kokkos_enable_devices.cmake index 9a977520a3..c7d189285c 100644 --- a/lib/kokkos/cmake/kokkos_enable_devices.cmake +++ b/lib/kokkos/cmake/kokkos_enable_devices.cmake @@ -40,6 +40,26 @@ ELSE() ENDIF() KOKKOS_DEVICE_OPTION(OPENMP ${OMP_DEFAULT} HOST "Whether to build OpenMP backend") + +# We want this to default to OFF for cache reasons, but if no +# host space is given, then activate serial +IF (KOKKOS_HAS_TRILINOS) + #However, Trilinos always wants Serial ON + SET(SERIAL_DEFAULT ON) +ELSEIF (KOKKOS_HAS_HOST) + SET(SERIAL_DEFAULT OFF) +ELSE() + SET(SERIAL_DEFAULT ON) + IF (NOT DEFINED Kokkos_ENABLE_SERIAL) + MESSAGE(STATUS "SERIAL backend is being turned on to ensure there is at least one Host space. To change this, you must enable another host execution space and configure with -DKokkos_ENABLE_SERIAL=OFF or change CMakeCache.txt") + ENDIF() +ENDIF() +KOKKOS_DEVICE_OPTION(SERIAL ${SERIAL_DEFAULT} HOST "Whether to build serial backend") + +KOKKOS_DEVICE_OPTION(HPX OFF HOST "Whether to build HPX backend (experimental)") + +# Device backends have to come after host backends for header include order reasons +# Without this we can't make e.g. CudaSpace accessible by HostSpace KOKKOS_DEVICE_OPTION(OPENACC OFF DEVICE "Whether to build the OpenACC backend") IF (KOKKOS_ENABLE_OPENACC) COMPILER_SPECIFIC_FLAGS( @@ -90,23 +110,6 @@ IF (KOKKOS_ENABLE_CUDA) LIST(APPEND DEVICE_SETUP_LIST Cuda) ENDIF() -# We want this to default to OFF for cache reasons, but if no -# host space is given, then activate serial -IF (KOKKOS_HAS_TRILINOS) - #However, Trilinos always wants Serial ON - SET(SERIAL_DEFAULT ON) -ELSEIF (KOKKOS_HAS_HOST) - SET(SERIAL_DEFAULT OFF) -ELSE() - SET(SERIAL_DEFAULT ON) - IF (NOT DEFINED Kokkos_ENABLE_SERIAL) - MESSAGE(STATUS "SERIAL backend is being turned on to ensure there is at least one Host space. To change this, you must enable another host execution space and configure with -DKokkos_ENABLE_SERIAL=OFF or change CMakeCache.txt") - ENDIF() -ENDIF() -KOKKOS_DEVICE_OPTION(SERIAL ${SERIAL_DEFAULT} HOST "Whether to build serial backend") - -KOKKOS_DEVICE_OPTION(HPX OFF HOST "Whether to build HPX backend (experimental)") - KOKKOS_DEVICE_OPTION(HIP OFF DEVICE "Whether to build HIP backend") ## HIP has extra setup requirements, turn on Kokkos_Setup_HIP.hpp in macros diff --git a/lib/kokkos/cmake/kokkos_enable_options.cmake b/lib/kokkos/cmake/kokkos_enable_options.cmake index a437f6132a..32788e7aa0 100644 --- a/lib/kokkos/cmake/kokkos_enable_options.cmake +++ b/lib/kokkos/cmake/kokkos_enable_options.cmake @@ -70,6 +70,7 @@ KOKKOS_ENABLE_OPTION(TUNING OFF "Whether to create bindings for tu KOKKOS_ENABLE_OPTION(AGGRESSIVE_VECTORIZATION OFF "Whether to aggressively vectorize loops") KOKKOS_ENABLE_OPTION(COMPILE_AS_CMAKE_LANGUAGE OFF "Whether to use native cmake language support") KOKKOS_ENABLE_OPTION(HIP_MULTIPLE_KERNEL_INSTANTIATIONS OFF "Whether multiple kernels are instantiated at compile time - improve performance but increase compile time") +KOKKOS_ENABLE_OPTION(IMPL_HIP_UNIFIED_MEMORY OFF "Whether to leverage unified memory architectures for HIP") # This option will go away eventually, but allows fallback to old implementation when needed. KOKKOS_ENABLE_OPTION(DESUL_ATOMICS_EXTERNAL OFF "Whether to use an external desul installation") diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Range.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Range.hpp index 0f052be3c3..334834938a 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Range.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Range.hpp @@ -312,8 +312,9 @@ class ParallelReduce, // REQUIRED ( 1 , N , 1 ) dim3 block(1, block_size, 1); // Required grid.x <= block.y - dim3 grid(std::min(int(block.y), int((nwork + block.y - 1) / block.y)), 1, - 1); + dim3 grid(std::min(index_type(block.y), + index_type((nwork + block.y - 1) / block.y)), + 1, 1); // TODO @graph We need to effectively insert this in to the graph const int shmem = diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP.cpp index 309e07fb3f..aced2083ff 100644 --- a/lib/kokkos/core/src/HIP/Kokkos_HIP.cpp +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP.cpp @@ -146,6 +146,10 @@ void HIP::print_configuration(std::ostream& os, bool /*verbose*/) const { #else os << "no\n"; #endif +#ifdef KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY + os << " KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY: "; + os << "yes\n"; +#endif os << "\nRuntime Configuration:\n"; diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_SharedAllocationRecord.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_SharedAllocationRecord.cpp index ab24004f5f..83f829fdda 100644 --- a/lib/kokkos/core/src/HIP/Kokkos_HIP_SharedAllocationRecord.cpp +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_SharedAllocationRecord.cpp @@ -23,8 +23,12 @@ #include #include +#ifndef KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY KOKKOS_IMPL_HOST_INACCESSIBLE_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION( Kokkos::HIPSpace); +#else +KOKKOS_IMPL_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION(Kokkos::HIPSpace); +#endif KOKKOS_IMPL_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION( Kokkos::HIPHostPinnedSpace); KOKKOS_IMPL_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION( diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_SharedAllocationRecord.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_SharedAllocationRecord.hpp index fbae518834..1ca7bd5cd0 100644 --- a/lib/kokkos/core/src/HIP/Kokkos_HIP_SharedAllocationRecord.hpp +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_SharedAllocationRecord.hpp @@ -20,8 +20,12 @@ #include #include +#if defined(KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY) +KOKKOS_IMPL_SHARED_ALLOCATION_SPECIALIZATION(Kokkos::HIPSpace); +#else KOKKOS_IMPL_HOST_INACCESSIBLE_SHARED_ALLOCATION_SPECIALIZATION( Kokkos::HIPSpace); +#endif KOKKOS_IMPL_SHARED_ALLOCATION_SPECIALIZATION(Kokkos::HIPHostPinnedSpace); KOKKOS_IMPL_SHARED_ALLOCATION_SPECIALIZATION(Kokkos::HIPManagedSpace); diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.hpp index 7f2004e5cb..e1b4768b87 100644 --- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.hpp +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.hpp @@ -65,6 +65,18 @@ class HIPSpace { ~HIPSpace() = default; /**\brief Allocate untracked memory in the hip space */ +#ifdef KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY + template + void* allocate(const ExecutionSpace&, const size_t arg_alloc_size) const { + return allocate(arg_alloc_size); + } + template + void* allocate(const ExecutionSpace&, const char* arg_label, + const size_t arg_alloc_size, + const size_t arg_logical_size = 0) const { + return allocate(arg_label, arg_alloc_size, arg_logical_size); + } +#else // FIXME_HIP Use execution space instance void* allocate(const HIP&, const size_t arg_alloc_size) const { return allocate(arg_alloc_size); @@ -74,6 +86,7 @@ class HIPSpace { const size_t arg_logical_size = 0) const { return allocate(arg_label, arg_alloc_size, arg_logical_size); } +#endif void* allocate(const size_t arg_alloc_size) const; void* allocate(const char* arg_label, const size_t arg_alloc_size, const size_t arg_logical_size = 0) const; @@ -267,7 +280,11 @@ static_assert(Kokkos::Impl::MemorySpaceAccess::assignable); template <> struct MemorySpaceAccess { enum : bool { assignable = false }; - enum : bool { accessible = false }; +#if !defined(KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY) + enum : bool{accessible = false}; +#else + enum : bool { accessible = true }; +#endif enum : bool { deepcopy = true }; }; diff --git a/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Team.hpp b/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Team.hpp index f34a7daaca..a25b51496e 100644 --- a/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Team.hpp +++ b/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Team.hpp @@ -37,6 +37,8 @@ class TeamPolicyInternal int m_league_size; int m_chunk_size; + Kokkos::Serial m_space; + public: //! Tag this class as a kokkos execution policy using execution_policy = TeamPolicyInternal; @@ -46,10 +48,7 @@ class TeamPolicyInternal //! Execution space of this execution policy: using execution_space = Kokkos::Serial; - const typename traits::execution_space& space() const { - static typename traits::execution_space m_space; - return m_space; - } + const typename traits::execution_space& space() const { return m_space; } template friend class TeamPolicyInternal; @@ -116,12 +115,13 @@ class TeamPolicyInternal return (level == 0 ? 1024 * 32 : 20 * 1024 * 1024); } /** \brief Specify league size, request team size */ - TeamPolicyInternal(const execution_space&, int league_size_request, + TeamPolicyInternal(const execution_space& space, int league_size_request, int team_size_request, int /* vector_length_request */ = 1) : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0}, m_league_size(league_size_request), - m_chunk_size(32) { + m_chunk_size(32), + m_space(space) { if (team_size_request > 1) Kokkos::abort("Kokkos::abort: Requested Team Size is too large!"); } diff --git a/lib/kokkos/core/unit_test/TestExecSpacePartitioning.hpp b/lib/kokkos/core/unit_test/TestExecSpacePartitioning.hpp index 65314d6be7..f8b570ab64 100644 --- a/lib/kokkos/core/unit_test/TestExecSpacePartitioning.hpp +++ b/lib/kokkos/core/unit_test/TestExecSpacePartitioning.hpp @@ -28,6 +28,17 @@ struct SumFunctor { void operator()(int i, int& lsum) const { lsum += i; } }; +template +void check_space_member_for_policies(const ExecSpace& exec) { + Kokkos::RangePolicy range_policy(exec, 0, 1); + ASSERT_EQ(range_policy.space(), exec); + Kokkos::MDRangePolicy> mdrange_policy(exec, {0, 0}, + {1, 1}); + ASSERT_EQ(mdrange_policy.space(), exec); + Kokkos::TeamPolicy team_policy(exec, 1, Kokkos::AUTO); + ASSERT_EQ(team_policy.space(), exec); +} + template void check_distinctive([[maybe_unused]] ExecSpace exec1, [[maybe_unused]] ExecSpace exec2) { @@ -89,6 +100,9 @@ void run_threaded_test(const Lambda1 l1, const Lambda2 l2) { void test_partitioning(std::vector& instances) { check_distinctive(instances[0], instances[1]); + check_space_member_for_policies(instances[0]); + check_space_member_for_policies(instances[1]); + int sum1, sum2; int N = 3910; run_threaded_test( diff --git a/lib/kokkos/core/unit_test/TestReduce.hpp b/lib/kokkos/core/unit_test/TestReduce.hpp index e1aa851f10..61b2bfb150 100644 --- a/lib/kokkos/core/unit_test/TestReduce.hpp +++ b/lib/kokkos/core/unit_test/TestReduce.hpp @@ -625,4 +625,30 @@ TEST(TEST_CATEGORY, int_combined_reduce_mixed) { } #endif #endif + +#if defined(NDEBUG) +// the following test was made for: +// https://github.com/kokkos/kokkos/issues/6517 + +struct FunctorReductionWithLargeIterationCount { + KOKKOS_FUNCTION void operator()(const int64_t /*i*/, double& update) const { + update += 1.0; + } +}; + +TEST(TEST_CATEGORY, reduction_with_large_iteration_count) { + if constexpr (std::is_same_v) { + GTEST_SKIP() << "Disabling for host backends"; + } + + const int64_t N = pow(2LL, 39LL) - pow(2LL, 8LL) + 1; + Kokkos::RangePolicy> p(0, N); + double nu = 0; + EXPECT_NO_THROW(Kokkos::parallel_reduce( + "sample reduction", p, FunctorReductionWithLargeIterationCount(), nu)); + ASSERT_DOUBLE_EQ(nu, double(N)); +} +#endif + } // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Spaces.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Spaces.cpp index 8f7499c244..673c0f0fff 100644 --- a/lib/kokkos/core/unit_test/hip/TestHIP_Spaces.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Spaces.cpp @@ -38,8 +38,13 @@ TEST(hip, space_access) { static_assert(!Kokkos::Impl::MemorySpaceAccess::assignable); +#if !defined(KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY) static_assert(!Kokkos::Impl::MemorySpaceAccess::accessible); +#else + static_assert(Kokkos::Impl::MemorySpaceAccess::accessible); +#endif static_assert( !Kokkos::Impl::MemorySpaceAccess::accessible); +#if !defined(KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY) static_assert(!Kokkos::SpaceAccessibility::accessible); +#else + static_assert(Kokkos::SpaceAccessibility::accessible); +#endif static_assert( Kokkos::SpaceAccessibility::accessible); +#if !defined(KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY) static_assert(std::is_same::Space, Kokkos::HostSpace>::value); +#else + static_assert(std::is_same::Space, + Kokkos::Device>::value); +#endif static_assert( std::is_same::Space, diff --git a/lib/kokkos/master_history.txt b/lib/kokkos/master_history.txt index bd122a456b..31be925325 100644 --- a/lib/kokkos/master_history.txt +++ b/lib/kokkos/master_history.txt @@ -36,3 +36,4 @@ tag: 4.1.00 date: 06:20:2023 master: 62d2b6c8 release: adde1e6a tag: 4.2.00 date: 11:09:2023 master: 1a3ea28f release: abe01c88 tag: 4.2.01 date: 01:30:2024 master: 71a9bcae release: 221e5f7a tag: 4.3.00 date: 04:03:2024 master: e0dc0128 release: f08217a4 +tag: 4.3.01 date: 05:07:2024 master: 486cc745 release: 262d2d6e 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/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 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 +# +#UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: 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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +# diff --git a/potentials/README b/potentials/README index 2cb4a383c5..e6b5ef1bbe 100644 --- a/potentials/README +++ b/potentials/README @@ -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 3498041454..8966a77440 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -269,6 +269,9 @@ class lammps(object): self.lib.lammps_extract_global_datatype.restype = c_int self.lib.lammps_extract_compute.argtypes = [c_void_p, c_char_p, c_int, c_int] + self.lib.lammps_map_atom.argtypes = [c_void_p, c_void_p] + self.lib.lammps_map_atom.restype = c_int + self.lib.lammps_get_thermo.argtypes = [c_void_p, c_char_p] self.lib.lammps_get_thermo.restype = c_double @@ -376,12 +379,16 @@ class lammps(object): narg = 0 cargs = None if cmdargs is not None: - cmdargs.insert(0,"lammps") - narg = len(cmdargs) - for i in range(narg): - if type(cmdargs[i]) is str: - cmdargs[i] = cmdargs[i].encode() - cargs = (c_char_p*(narg+1))(*cmdargs) + myargs = ["lammps".encode()] + narg = len(cmdargs) + 1 + for arg in cmdargs: + if type(arg) is str: + myargs.append(arg.encode()) + elif type(arg) is bytes: + myargs.append(arg) + else: + raise TypeError('Unsupported cmdargs type ', type(arg)) + cargs = (c_char_p*(narg+1))(*myargs) cargs[narg] = None self.lib.lammps_open.argtypes = [c_int, c_char_p*(narg+1), MPI_Comm, c_void_p] else: @@ -397,12 +404,16 @@ class lammps(object): self.comm = self.MPI.COMM_WORLD self.opened = 1 if cmdargs is not None: - cmdargs.insert(0,"lammps") - narg = len(cmdargs) - for i in range(narg): - if type(cmdargs[i]) is str: - cmdargs[i] = cmdargs[i].encode() - cargs = (c_char_p*(narg+1))(*cmdargs) + myargs = ["lammps".encode()] + narg = len(cmdargs) + 1 + for arg in cmdargs: + if type(arg) is str: + myargs.append(arg.encode()) + elif type(arg) is bytes: + myargs.append(arg) + else: + raise TypeError('Unsupported cmdargs type ', type(arg)) + cargs = (c_char_p*(narg+1))(*myargs) cargs[narg] = None self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*(narg+1), c_void_p] self.lmp = c_void_p(self.lib.lammps_open_no_mpi(narg,cargs,None)) @@ -880,11 +891,13 @@ 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': veclen = self.extract_global('respa_levels',LAMMPS_INT) + elif name == 'sametag': + veclen = self.extract_setting('nall') else: veclen = 1 @@ -918,6 +931,24 @@ class lammps(object): else: return target_type(ptr[0]) return None + # ------------------------------------------------------------------------- + # map global atom ID to local atom index + + def map_atom(self, id): + """Map a global atom ID (aka tag) to the local atom index + + This is a wrapper around the :cpp:func:`lammps_map_atom` + function of the C-library interface. + + :param id: atom ID + :type id: int + :return: local index + :rtype: int + """ + + tag = self.c_tagint(id) + return self.lib.lammps_map_atom(self.lmp, pointer(tag)) + # ------------------------------------------------------------------------- # extract per-atom info datatype 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..e5923d0149 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 @@ -236,6 +249,14 @@ /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 +698,8 @@ /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 @@ -1704,6 +1727,8 @@ /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 f1482d4203..e8521df32a 100644 --- a/src/BPM/bond_bpm.cpp +++ b/src/BPM/bond_bpm.cpp @@ -14,6 +14,7 @@ #include "bond_bpm.h" #include "atom.h" +#include "citeme.h" #include "comm.h" #include "domain.h" #include "error.h" @@ -30,6 +31,19 @@ using namespace LAMMPS_NS; +static const char cite_bpm[] = + "BPM bond style: doi:10.1039/D3SM01373A\n\n" + "@Article{Clemmer2024,\n" + " author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.},\n" + " title = {A soft departure from jamming: the compaction of deformable\n" + " granular matter under high pressures},\n" + " journal = {Soft Matter},\n" + " year = 2024,\n" + " volume = 20,\n" + " number = 8,\n" + " pages = {1702--1718}\n" + "}\n\n"; + /* ---------------------------------------------------------------------- */ BondBPM::BondBPM(LAMMPS *_lmp) : @@ -55,6 +69,8 @@ BondBPM::BondBPM(LAMMPS *_lmp) : id_fix_dummy2 = utils::strdup("BPM_DUMMY2"); modify->add_fix(fmt::format("{} all DUMMY ", id_fix_dummy2)); + + if (lmp->citeme) lmp->citeme->add(cite_bpm); } /* ---------------------------------------------------------------------- */ @@ -336,19 +352,32 @@ void BondBPM::process_broken(int i, int j) { if (!break_flag) error->one(FLERR, "BPM bond broke with break no option"); - if (fix_store_local) { - for (int n = 0; n < nvalues; n++) (this->*pack_choice[n])(n, i, j); - fix_store_local->add_data(output_data, i, j); + int nlocal = atom->nlocal; + if (fix_store_local) { + // If newton off, bond can break on two procs so only record if proc owns lower tag + // (BPM bond styles should sort so i -> atom with lower tag) + if (force->newton_bond || (i < nlocal)) { + for (int n = 0; n < nvalues; n++) (this->*pack_choice[n])(n, i, j); + fix_store_local->add_data(output_data, i, j); + } } - if (fix_update_special_bonds) fix_update_special_bonds->add_broken_bond(i, j); + if (fix_update_special_bonds) { + // If this processor owns two copies of the bond (i.e. if the domain is periodic and 1 proc thick), + // skip instance where larger tag (j) owned + int check = 1; + if (i >= nlocal) { + int imap = atom->map(atom->tag[i]); + if (imap < nlocal) check = 0; + } + if (check) fix_update_special_bonds->add_broken_bond(i, j); + } // Manually search and remove from atom arrays // need to remove in case special bonds arrays rebuilt - int m, n; - int nlocal = atom->nlocal; + int m, n; tagint *tag = atom->tag; tagint **bond_atom = atom->bond_atom; int **bond_type = atom->bond_type; diff --git a/src/BPM/compute_nbond_atom.cpp b/src/BPM/compute_nbond_atom.cpp index 4f0fc4c3f0..85ef6f3fce 100644 --- a/src/BPM/compute_nbond_atom.cpp +++ b/src/BPM/compute_nbond_atom.cpp @@ -65,14 +65,13 @@ void ComputeNBondAtom::compute_peratom() tagint **bond_atom = atom->bond_atom; int **bond_type = atom->bond_type; - int ntotal = nlocal; - if (force->newton) ntotal += atom->nghost; - // set local nbond array int i, j, k; int *num_bond = atom->num_bond; int newton_bond = force->newton_bond; + int ntotal = nlocal; + if (newton_bond) ntotal += atom->nghost; for (i = 0; i < ntotal; i++) nbond[i] = 0; for (i = 0; i < nlocal; i++) { @@ -88,7 +87,7 @@ void ComputeNBondAtom::compute_peratom() } // communicate ghost nbond between neighbor procs - if (force->newton) comm->reverse_comm(this); + if (newton_bond) comm->reverse_comm(this); // zero nbond of atoms not in group // only do this after comm since ghost contributions must be included diff --git a/src/BPM/fix_update_special_bonds.cpp b/src/BPM/fix_update_special_bonds.cpp index cdc72ee987..1b408d6d4b 100644 --- a/src/BPM/fix_update_special_bonds.cpp +++ b/src/BPM/fix_update_special_bonds.cpp @@ -100,6 +100,7 @@ void FixUpdateSpecialBonds::pre_exchange() n1 = nspecial[i][0]; for (m = 0; m < n1; m++) if (slist[m] == tagj) break; + if (m == n1) error->one(FLERR, "Special bond {} {} not found", tagi, tagj); for (; m < n1 - 1; m++) slist[m] = slist[m + 1]; nspecial[i][0]--; nspecial[i][1] = nspecial[i][2] = nspecial[i][0]; @@ -110,6 +111,7 @@ void FixUpdateSpecialBonds::pre_exchange() n1 = nspecial[j][0]; for (m = 0; m < n1; m++) if (slist[m] == tagi) break; + if (m == n1) error->one(FLERR, "Special bond {} {} not found", tagi, tagj); for (; m < n1 - 1; m++) slist[m] = slist[m + 1]; nspecial[j][0]--; nspecial[j][1] = nspecial[j][2] = nspecial[j][0]; 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/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-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index 622ea839be..b8946b3647 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -386,7 +386,7 @@ void ComputeStressCartesian::compute_array() if (tag[i] > tag[j]) { if ((tag[i] + tag[j]) % 2 == 0) continue; } else if (tag[i] < tag[j]) { - if ((tag[i] < tag[j]) % 2 == 1) continue; + if ((tag[i] + tag[j]) % 2 == 1) continue; } } diff --git a/src/EXTRA-COMPUTE/compute_stress_mop.cpp b/src/EXTRA-COMPUTE/compute_stress_mop.cpp index ee8f5e554a..b8d21d2a4f 100644 --- a/src/EXTRA-COMPUTE/compute_stress_mop.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_mop.cpp @@ -89,7 +89,7 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) : Compute( error->all(FLERR, "Plane for compute stress/mop is out of bounds"); } - if (pos < (domain->boxlo[dir] + domain->prd_half[dir])) { + if (pos < (domain->boxlo[dir] + domain->prd_half[dir])) { pos1 = pos + domain->prd[dir]; } else { pos1 = pos - domain->prd[dir]; @@ -146,14 +146,14 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) : Compute( // Error checks: - // 3D only - - if (domain->dimension != 3) error->all(FLERR, "Compute stress/mop requires a 3d system"); - // orthogonal simulation box if (domain->triclinic != 0) error->all(FLERR, "Compute stress/mop is incompatible with triclinic simulation box"); + // 2D and pressure calculation in the Z coordinate + if (domain->dimension == 2 && dir == Z) + error->all(FLERR, "Compute stress/mop is incompatible with Z in 2d system"); + // Initialize some variables values_local = values_global = vector = nullptr; @@ -210,10 +210,14 @@ void ComputeStressMop::init() // Plane area - area = 1; - int i; - for (i = 0; i < 3; i++) { - if (i != dir) area = area * domain->prd[i]; + if (domain->dimension == 3) { + area = 1; + int i; + for (i = 0; i < 3; i++) { + if (i != dir) area = area * domain->prd[i]; + } + } else { + area = (dir == X) ? domain->prd[1] : domain->prd[0]; } // Timestep Value @@ -404,6 +408,7 @@ void ComputeStressMop::compute_pairs() xj[0] = atom->x[j][0]; xj[1] = atom->x[j][1]; xj[2] = atom->x[j][2]; + delx = xi[0] - xj[0]; dely = xi[1] - xj[1]; delz = xi[2] - xj[2]; @@ -420,7 +425,7 @@ void ComputeStressMop::compute_pairs() values_local[m + 1] += fpair * (xi[1] - xj[1]) / area * nktv2p; values_local[m + 2] += fpair * (xi[2] - xj[2]) / area * nktv2p; } else if (((xi[dir] < pos) && (xj[dir] > pos)) || - ((xi[dir] < pos1) && (xj[dir] > pos1))) { + ((xi[dir] < pos1) && (xj[dir] > pos1))) { pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair); values_local[m] -= fpair * (xi[0] - xj[0]) / area * nktv2p; values_local[m + 1] -= fpair * (xi[1] - xj[1]) / area * nktv2p; diff --git a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp index 676b0f5796..ca2d095fd9 100644 --- a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp @@ -133,8 +133,8 @@ ComputeStressMopProfile::ComputeStressMopProfile(LAMMPS *lmp, int narg, char **a // 3D only - if (domain->dimension < 3) - error->all(FLERR, "Compute stress/mop/profile incompatible with simulation dimension"); + if (domain->dimension == 2 && dir == Z) + error->all(FLERR, "Compute stress/mop/profile incompatible with Z in 2d system"); // orthogonal simulation box @@ -198,11 +198,14 @@ void ComputeStressMopProfile::init() ftm2v = force->ftm2v; // plane area - - area = 1; - int i; - for (i = 0; i < 3; i++) { - if (i != dir) area = area * domain->prd[i]; + if (domain->dimension == 3) { + area = 1; + int i; + for (i = 0; i < 3; i++) { + if (i != dir) area = area * domain->prd[i]; + } + } else { + area = (dir == X) ? domain->prd[1] : domain->prd[0]; } // timestep Value diff --git a/src/EXTRA-FIX/fix_deform_pressure.cpp b/src/EXTRA-FIX/fix_deform_pressure.cpp index 51ea75cfed..e93def4926 100644 --- a/src/EXTRA-FIX/fix_deform_pressure.cpp +++ b/src/EXTRA-FIX/fix_deform_pressure.cpp @@ -110,6 +110,11 @@ FixDeformPressure::FixDeformPressure(LAMMPS *lmp, int narg, char **arg) : } set_extra[index].pgain = utils::numeric(FLERR, arg[iarg + 3], false, lmp); i += 4; + } else if (strcmp(arg[iarg + 1], "erate/rescale") == 0) { + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix deform/pressure erate/rescale", error); + set[index].style = ERATERS; + set[index].rate = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + i += 3; } else error->all(FLERR, "Illegal fix deform/pressure command: {}", arg[iarg + 1]); } else if (strcmp(arg[iarg], "box") == 0) { @@ -424,16 +429,29 @@ void FixDeformPressure::init() if (!pressure) error->all(FLERR, "Pressure ID {} for fix deform/pressure does not exist", id_press); } + + // if yz [3] changes and will cause box flip, then xy [5] cannot be changing + // this is b/c the flips would induce continuous changes in xz + // in order to keep the edge vectors of the flipped shape matrix + // an integer combination of the edge vectors of the unflipped shape matrix + // error if style PRESSURE/ERATEER for yz, can't calculate if box flip occurs + + if (set[3].style && set[5].style) { + if (flipflag && set[3].style == PRESSURE) + error->all(FLERR, "Fix {} cannot use yz pressure with xy", style); + if (flipflag && set[3].style == ERATERS) + error->all(FLERR, "Fix {} cannot use yz erate/rescale with xy", style); + } } /* ---------------------------------------------------------------------- - compute T,P if needed before integrator starts + compute T,P before integrator starts ------------------------------------------------------------------------- */ void FixDeformPressure::setup(int /*vflag*/) { - // trigger virial computation on next timestep - if (pressure_flag) pressure->addstep(update->ntimestep+1); + // trigger virial computation, if needed, on next timestep + if (pressure_flag) pressure->addstep(update->ntimestep + 1); } /* ---------------------------------------------------------------------- */ @@ -446,7 +464,20 @@ void FixDeformPressure::end_of_step() // set new box size for strain-based dims - if (strain_flag) FixDeform::apply_strain(); + if (strain_flag) { + FixDeform::apply_strain(); + + for (int i = 3; i < 6; i++) { + if (set[i].style == ERATERS) { + double L = domain->zprd; + if (i == 5) L = domain->yprd; + + h_rate[i] = set[i].rate * L; + set_extra[i].cumulative_shift += update->dt * h_rate[i]; + set[i].tilt_target = set[i].tilt_start + set_extra[i].cumulative_shift; + } + } + } // set new box size for pressure-based dims @@ -479,12 +510,33 @@ void FixDeformPressure::end_of_step() for (int i = 0; i < 3; i++) { set_extra[i].prior_pressure = pressure->vector[i]; set_extra[i].prior_rate = ((set[i].hi_target - set[i].lo_target) / - (domain->boxhi[i] - domain->boxlo[i]) - 1.0) / update->dt; + domain->prd[i] - 1.0) / update->dt; } } if (varflag) modify->addstep_compute(update->ntimestep + nevery); + // If tilting while evolving linear dimension, sum remapping effects + // otherwise, update_domain() will inaccurately use the current + // linear dimension to apply prior remappings + + for (int i = 3; i < 6; i++) { + int idenom = 0; + if (i == 3) idenom = 1; + if (set[i].style && (set_box.style || set[idenom].style) && domain->periodicity[idenom]) { + // Add prior remappings. If the box remaps this timestep, don't + // add it yet so update_domain() will first detect the remapping + set[i].tilt_target += set_extra[i].cumulative_remap; + + // Update remapping for next timestep + double prd = set[idenom].hi_target - set[idenom].lo_target; + double prdinv = 1.0 / prd; + if (set[i].tilt_target * prdinv < -0.5) + set_extra[i].cumulative_remap += prd; + if (set[i].tilt_target * prdinv > 0.5) + set_extra[i].cumulative_remap -= prd; + } + } FixDeform::update_domain(); @@ -502,7 +554,7 @@ void FixDeformPressure::apply_pressure() { // If variable pressure, calculate current target for (int i = 0; i < 6; i++) - if (set[i].style == PRESSURE) + if (set[i].style == PRESSURE || set[i].style == PMEAN) if (set_extra[i].pvar_flag) set_extra[i].ptarget = input->variable->compute_equal(set_extra[i].pvar); @@ -556,26 +608,24 @@ void FixDeformPressure::apply_pressure() h_ratelo[i] = -0.5 * h_rate[i]; - double offset = 0.5 * (domain->boxhi[i] - domain->boxlo[i]) * (1.0 + update->dt * h_rate[i]); - set[i].lo_target = 0.5 * (set[i].lo_start + set[i].hi_start) - offset; - set[i].hi_target = 0.5 * (set[i].lo_start + set[i].hi_start) + offset; + double shift = domain->prd[i] * update->dt * h_rate[i]; + set_extra[i].cumulative_shift += shift; + set[i].lo_target = set[i].lo_start - 0.5 * set_extra[i].cumulative_shift; + set[i].hi_target = set[i].hi_start + 0.5 * set_extra[i].cumulative_shift; } for (int i = 3; i < 6; i++) { if (set[i].style != PRESSURE) continue; - double L, tilt, pcurrent; + double L, pcurrent; if (i == 3) { L = domain->zprd; - tilt = domain->yz; pcurrent = tensor[5]; } else if (i == 4) { L = domain->zprd; - tilt = domain->xz + update->dt; pcurrent = tensor[4]; } else { L = domain->yprd; - tilt = domain->xy; pcurrent = tensor[3]; } @@ -592,7 +642,8 @@ void FixDeformPressure::apply_pressure() if (fabs(h_rate[i]) > max_h_rate) h_rate[i] = max_h_rate * h_rate[i] / fabs(h_rate[i]); - set[i].tilt_target = tilt + update->dt * h_rate[i]; + set_extra[i].cumulative_shift += update->dt * h_rate[i]; + set[i].tilt_target = set[i].tilt_start + set_extra[i].cumulative_shift; } } @@ -629,9 +680,9 @@ void FixDeformPressure::apply_volume() double dt = update->dt; double e1i = set_extra[i].prior_rate; double e2i = set_extra[fixed].prior_rate; - double L1i = domain->boxhi[i] - domain->boxlo[i]; - double L2i = domain->boxhi[fixed] - domain->boxlo[fixed]; - double L3i = domain->boxhi[dynamic1] - domain->boxlo[dynamic1]; + double L1i = domain->prd[i]; + double L2i = domain->prd[fixed]; + double L3i = domain->prd[dynamic1]; double L3 = (set[dynamic1].hi_target - set[dynamic1].lo_target); double Vi = L1i * L2i * L3i; double V = L3 * L1i * L2i; @@ -680,7 +731,7 @@ void FixDeformPressure::apply_volume() } } - h_rate[i] = (2.0 * shift / (domain->boxhi[i] - domain->boxlo[i]) - 1.0) / update->dt; + h_rate[i] = (2.0 * shift / domain->prd[i] - 1.0) / update->dt; h_ratelo[i] = -0.5 * h_rate[i]; set[i].lo_target = 0.5 * (set[i].lo_start + set[i].hi_start) - shift; @@ -742,7 +793,7 @@ void FixDeformPressure::apply_box() set[i].hi_target = 0.5 * (set[i].lo_start + set[i].hi_start) + shift; // Recalculate h_rate - h_rate[i] = (set[i].hi_target - set[i].lo_target) / (domain->boxhi[i] - domain->boxlo[i]) - 1.0; + h_rate[i] = (set[i].hi_target - set[i].lo_target) / domain->prd[i] - 1.0; h_rate[i] /= update->dt; h_ratelo[i] = -0.5 * h_rate[i]; } @@ -767,14 +818,21 @@ void FixDeformPressure::apply_box() if (fabs(v_rate) > max_h_rate) v_rate = max_h_rate * v_rate / fabs(v_rate); - scale = (1.0 + update->dt * v_rate); for (i = 0; i < 3; i++) { - shift = 0.5 * (set[i].hi_target - set[i].lo_target) * scale; - set[i].lo_target = 0.5 * (set[i].lo_start + set[i].hi_start) - shift; - set[i].hi_target = 0.5 * (set[i].lo_start + set[i].hi_start) + shift; + shift = (set[i].hi_target - set[i].lo_target) * update->dt * v_rate; + set_extra[6].cumulative_vshift[i] += shift; + + if (set[i].style == NONE) { + // Overwrite default targets of current length + set[i].lo_target = set[i].lo_start; + set[i].hi_target = set[i].hi_start; + } + + set[i].lo_target -= 0.5 * set_extra[6].cumulative_vshift[i]; + set[i].hi_target += 0.5 * set_extra[6].cumulative_vshift[i]; // Recalculate h_rate - h_rate[i] = (set[i].hi_target - set[i].lo_target) / (domain->boxhi[i] - domain->boxlo[i]) - 1.0; + h_rate[i] = (set[i].hi_target - set[i].lo_target) / domain->prd[i] - 1.0; h_rate[i] /= update->dt; h_ratelo[i] = -0.5 * h_rate[i]; } @@ -788,7 +846,7 @@ void FixDeformPressure::apply_box() void FixDeformPressure::write_restart(FILE *fp) { if (comm->me == 0) { - int size = 9 * sizeof(double) + 7 * sizeof(Set) + 7 * sizeof(SetExtra); + int size = 7 * sizeof(Set) + 7 * sizeof(SetExtra); fwrite(&size, sizeof(int), 1, fp); fwrite(set, sizeof(Set), 6, fp); fwrite(&set_box, sizeof(Set), 1, fp); @@ -803,22 +861,16 @@ void FixDeformPressure::write_restart(FILE *fp) void FixDeformPressure::restart(char *buf) { int n = 0; - auto list = (double *) buf; - for (int i = 0; i < 6; i++) - h_rate[i] = list[n++]; - for (int i = 0; i < 3; i++) - h_ratelo[i] = list[n++]; - - n = n * sizeof(double); int samestyle = 1; - Set *set_restart = (Set *) &buf[n]; + Set *set_restart = (Set *) buf; for (int i = 0; i < 6; ++i) { // restore data from initial state set[i].lo_initial = set_restart[i].lo_initial; set[i].hi_initial = set_restart[i].hi_initial; set[i].vol_initial = set_restart[i].vol_initial; set[i].tilt_initial = set_restart[i].tilt_initial; - // check if style settings are consistent (should do the whole set?) + + // check if style settings are consistent if (set[i].style != set_restart[i].style) samestyle = 0; if (set[i].substyle != set_restart[i].substyle) diff --git a/src/EXTRA-FIX/fix_deform_pressure.h b/src/EXTRA-FIX/fix_deform_pressure.h index 10af1e5ba3..7ce69b9bc5 100644 --- a/src/EXTRA-FIX/fix_deform_pressure.h +++ b/src/EXTRA-FIX/fix_deform_pressure.h @@ -51,6 +51,9 @@ class FixDeformPressure : public FixDeform { struct SetExtra { double ptarget, pgain; double prior_pressure, prior_rate; + double cumulative_shift; + double cumulative_vshift[3]; + double cumulative_remap; int saved; char *pstr; int pvar, pvar_flag; diff --git a/src/EXTRA-FIX/fix_nonaffine_displacement.cpp b/src/EXTRA-FIX/fix_nonaffine_displacement.cpp index eaf45f4e59..b651d5dc5e 100644 --- a/src/EXTRA-FIX/fix_nonaffine_displacement.cpp +++ b/src/EXTRA-FIX/fix_nonaffine_displacement.cpp @@ -46,6 +46,8 @@ enum { TYPE, RADIUS, CUSTOM }; enum { INTEGRATED, D2MIN }; enum { FIXED, OFFSET, UPDATE }; +static constexpr double EPSILON = 1.0e-15; + static const char cite_nonaffine_d2min[] = "@article{PhysRevE.57.7192,\n" " title = {Dynamics of viscoplastic deformation in amorphous solids},\n" @@ -66,7 +68,7 @@ static const char cite_nonaffine_d2min[] = FixNonaffineDisplacement::FixNonaffineDisplacement(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), id_fix(nullptr), fix(nullptr), D2min(nullptr), X(nullptr), Y(nullptr), - F(nullptr), norm(nullptr) + F(nullptr), norm(nullptr), singular(nullptr) { if (narg < 4) utils::missing_cmd_args(FLERR,"fix nonaffine/displacement", error); @@ -74,6 +76,8 @@ FixNonaffineDisplacement::FixNonaffineDisplacement(LAMMPS *lmp, int narg, char * if (nevery <= 0) error->all(FLERR,"Illegal nevery value {} in fix nonaffine/displacement", nevery); reference_timestep = update_timestep = offset_timestep = -1; + z_min = 0; + int iarg = 4; if (strcmp(arg[iarg], "integrated") == 0) { nad_style = INTEGRATED; @@ -117,6 +121,16 @@ FixNonaffineDisplacement::FixNonaffineDisplacement(LAMMPS *lmp, int narg, char * if ((offset_timestep <= 0) || (offset_timestep > nevery)) error->all(FLERR, "Illegal offset timestep {} in fix nonaffine/displacement", arg[iarg + 1]); } else error->all(FLERR,"Illegal reference style {} in fix nonaffine/displacement", arg[iarg]); + iarg += 2; + + while (iarg < narg) { + if (strcmp(arg[iarg], "z/min") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR,"fix nonaffine/displacement", error); + z_min = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + if (z_min < 0) error->all(FLERR, "Minimum coordination must be positive"); + iarg += 2; + } else error->all(FLERR,"Illegal keyword {} in fix nonaffine/displacement", arg[iarg]); + } if (nad_style == D2MIN) if (cut_style == RADIUS && (!atom->radius_flag)) @@ -151,6 +165,7 @@ FixNonaffineDisplacement::~FixNonaffineDisplacement() memory->destroy(Y); memory->destroy(F); memory->destroy(norm); + memory->destroy(singular); memory->destroy(D2min); } @@ -395,6 +410,7 @@ void FixNonaffineDisplacement::calculate_D2Min() } } norm[i] = 0; + singular[i] = 0; D2min[i] = 0; } @@ -471,14 +487,29 @@ void FixNonaffineDisplacement::calculate_D2Min() } if (dim == 3) { - invert3(Y_tmp, Y_inv); + denom = det3(Y_tmp); + if (fabs(denom) < EPSILON) { + singular[i] = 1; + for (j = 0; j < 3; j++) + for (k = 0; k < 3; k++) + Y_inv[j][k] = 0.0; + } else { + invert3(Y_tmp, Y_inv); + } } else { denom = Y_tmp[0][0] * Y_tmp[1][1] - Y_tmp[0][1] * Y_tmp[1][0]; - if (denom != 0.0) denom = 1.0 / denom; - Y_inv[0][0] = Y_tmp[1][1] * denom; - Y_inv[0][1] = -Y_tmp[0][1] * denom; - Y_inv[1][0] = -Y_tmp[1][0] * denom; - Y_inv[1][1] = Y_tmp[0][0] * denom; + if (fabs(denom) < EPSILON) { + singular[i] = 1; + for (j = 0; j < 2; j++) + for (k = 0; k < 2; k++) + Y_inv[j][k] = 0.0; + } else { + denom = 1.0 / denom; + Y_inv[0][0] = Y_tmp[1][1] * denom; + Y_inv[0][1] = -Y_tmp[0][1] * denom; + Y_inv[1][0] = -Y_tmp[1][0] * denom; + Y_inv[1][1] = Y_tmp[0][0] * denom; + } } times3(X_tmp, Y_inv, F_tmp); @@ -559,10 +590,16 @@ void FixNonaffineDisplacement::calculate_D2Min() for (i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; - if (norm[i] != 0) - D2min[i] /= norm[i]; - else - D2min[i] = 0.0; + if (norm[i] < z_min || singular[i] == 1) { + if (norm[i] >= z_min) + error->warning(FLERR, "Singular matrix detected for atom {}, defaulting output to zero", atom->tag[i]); + array_atom[i][0] = 0.0; + array_atom[i][1] = 0.0; + array_atom[i][2] = 0.0; + continue; + } + + D2min[i] /= norm[i]; for (j = 0; j < 3; j++) for (k = 0; k < 3; k++) @@ -743,10 +780,12 @@ void FixNonaffineDisplacement::grow_arrays(int nmax_new) memory->destroy(F); memory->destroy(D2min); memory->destroy(norm); + memory->destroy(singular); memory->create(X, nmax, 3, 3, "fix_nonaffine_displacement:X"); memory->create(Y, nmax, 3, 3, "fix_nonaffine_displacement:Y"); memory->create(F, nmax, 3, 3, "fix_nonaffine_displacement:F"); memory->create(D2min, nmax, "fix_nonaffine_displacement:D2min"); memory->create(norm, nmax, "fix_nonaffine_displacement:norm"); + memory->create(singular, nmax, "fix_nonaffine_displacement:singular"); } } diff --git a/src/EXTRA-FIX/fix_nonaffine_displacement.h b/src/EXTRA-FIX/fix_nonaffine_displacement.h index c7177bd3d9..b0e9c464ca 100644 --- a/src/EXTRA-FIX/fix_nonaffine_displacement.h +++ b/src/EXTRA-FIX/fix_nonaffine_displacement.h @@ -48,12 +48,12 @@ class FixNonaffineDisplacement : public Fix { int nmax, comm_flag; int nad_style, cut_style; int reference_style, offset_timestep, reference_timestep, update_timestep; - int reference_saved; + int reference_saved, z_min; double cutoff_custom, cutsq_custom, mycutneigh; double xprd0, yprd0, zprd0, xprd0_half, yprd0_half, zprd0_half, xy0, xz0, yz0; double *D2min, ***X, ***Y, ***F; - int *norm; + int *norm, *singular; class NeighList *list; // half neighbor list diff --git a/src/EXTRA-FIX/fix_spring_rg.cpp b/src/EXTRA-FIX/fix_spring_rg.cpp index 46afa905b3..3207f92a8d 100644 --- a/src/EXTRA-FIX/fix_spring_rg.cpp +++ b/src/EXTRA-FIX/fix_spring_rg.cpp @@ -46,6 +46,7 @@ FixSpringRG::FixSpringRG(LAMMPS *lmp, int narg, char **arg) : restart_global = 1; scalar_flag = 1; + extscalar = 0; restart_global = 1; dynamic_group_allow = 1; respa_level_support = 1; 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_heat_flow.cpp b/src/GRANULAR/fix_heat_flow.cpp index b7643c2c24..be8d93839f 100644 --- a/src/GRANULAR/fix_heat_flow.cpp +++ b/src/GRANULAR/fix_heat_flow.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "comm.h" #include "error.h" +#include "force.h" #include "memory.h" #include "modify.h" #include "update.h" @@ -127,7 +128,7 @@ void FixHeatFlow::final_integrate() if (igroup == atom->firstgroup) nlocal = atom->nfirst; // add ghost contributions to heatflow if first instance of fix - if (first_flag) comm->reverse_comm(this); + if (force->newton_pair && first_flag) comm->reverse_comm(this); if (rmass) { for (int i = 0; i < nlocal; i++) diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index cc5f0567e8..a4e76aa87a 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -59,6 +59,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) : if (lmp->kokkos) error->all(FLERR, "Cannot yet use fix pour with the KOKKOS package"); scalar_flag = 1; + extscalar = 0; time_depend = 1; if (!atom->radius_flag || !atom->rmass_flag) @@ -702,7 +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/GRANULAR/gran_sub_mod_damping.cpp b/src/GRANULAR/gran_sub_mod_damping.cpp index 4386ed71fc..1745f6addf 100644 --- a/src/GRANULAR/gran_sub_mod_damping.cpp +++ b/src/GRANULAR/gran_sub_mod_damping.cpp @@ -16,16 +16,23 @@ #include "gran_sub_mod_normal.h" #include "granular_model.h" #include "math_special.h" +#include "math_const.h" + +#include #include using namespace LAMMPS_NS; using namespace Granular_NS; +using namespace MathConst; using MathSpecial::cube; using MathSpecial::powint; using MathSpecial::square; +static constexpr double TWOROOTFIVEBYSIX = 1.82574185835055380345; // 2/sqrt(5/6) +static constexpr double ROOTTHREEBYTWO = 1.22474487139158894067; // sqrt(3/2) + /* ---------------------------------------------------------------------- Default damping model ------------------------------------------------------------------------- */ @@ -141,3 +148,38 @@ double GranSubModDampingTsuji::calculate_forces() damp_prefactor = damp * sqrt(sqrt1); return -damp_prefactor * gm->vnnr; } + +/* ---------------------------------------------------------------------- + Coefficient of restitution damping +------------------------------------------------------------------------- */ + +GranSubModDampingCoeffRestitution::GranSubModDampingCoeffRestitution(GranularModel *gm, LAMMPS *lmp) : + GranSubModDamping(gm, lmp) +{ + allow_cohesion = 0; +} + +void GranSubModDampingCoeffRestitution::init() +{ + // Calculate prefactor, assume Hertzian as default + double cor = gm->normal_model->get_damp(); + double logcor = log(cor); + if (gm->normal_model->name == "hooke") { + damp = -2 * logcor / sqrt(MY_PI * MY_PI + logcor * logcor); + } else { + damp = -ROOTTHREEBYTWO * TWOROOTFIVEBYSIX * logcor; + damp /= sqrt(MY_PI * MY_PI + logcor * logcor); + } +} + +double GranSubModDampingCoeffRestitution::calculate_forces() +{ + // in case argument <= 0 due to precision issues + double sqrt1; + if (gm->delta > 0.0) + sqrt1 = MAX(0.0, gm->meff * gm->Fnormal / gm->delta); + else + sqrt1 = 0.0; + damp_prefactor = damp * sqrt(sqrt1); + return -damp_prefactor * gm->vnnr; +} diff --git a/src/GRANULAR/gran_sub_mod_damping.h b/src/GRANULAR/gran_sub_mod_damping.h index db5bb43ca5..c931e385cc 100644 --- a/src/GRANULAR/gran_sub_mod_damping.h +++ b/src/GRANULAR/gran_sub_mod_damping.h @@ -18,6 +18,7 @@ GranSubModStyle(velocity,GranSubModDampingVelocity,DAMPING); GranSubModStyle(mass_velocity,GranSubModDampingMassVelocity,DAMPING); GranSubModStyle(viscoelastic,GranSubModDampingViscoelastic,DAMPING); GranSubModStyle(tsuji,GranSubModDampingTsuji,DAMPING); +GranSubModStyle(coeff_restitution,GranSubModDampingCoeffRestitution,DAMPING); // clang-format on #else @@ -84,6 +85,17 @@ namespace Granular_NS { double calculate_forces() override; }; + /* ---------------------------------------------------------------------- */ + + class GranSubModDampingCoeffRestitution : public GranSubModDamping { + public: + GranSubModDampingCoeffRestitution(class GranularModel *, class LAMMPS *); + void init() override; + double calculate_forces() override; + }; + + /* ---------------------------------------------------------------------- */ + } // namespace Granular_NS } // namespace LAMMPS_NS diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index 6f2f3aabbe..c1ed36b6e1 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -38,7 +38,7 @@ namespace Granular_NS { virtual double calculate_contact_radius(); virtual double calculate_forces() = 0; - double get_cohesive_flag() const { return cohesive_flag; } + int get_cohesive_flag() const { return cohesive_flag; } double get_damp() const { return damp; } double get_emod() const { return Emod; } double get_fncrit() const { return Fncrit; } @@ -49,6 +49,7 @@ namespace Granular_NS { protected: double damp; // argument historically needed by damping + // typically (but not always) equals eta_n0 double Emod, poiss; double Fncrit; int material_properties, cohesive_flag; diff --git a/src/GRANULAR/granular_model.cpp b/src/GRANULAR/granular_model.cpp index 14431f41b4..9764ec42e9 100644 --- a/src/GRANULAR/granular_model.cpp +++ b/src/GRANULAR/granular_model.cpp @@ -216,9 +216,15 @@ int GranularModel::define_classic_model(char **arg, int iarg, int narg) // manually parse coeffs normal_model->coeffs[0] = kn; normal_model->coeffs[1] = gamman; - tangential_model->coeffs[0] = kt; - tangential_model->coeffs[1] = gammat / gamman; - tangential_model->coeffs[2] = xmu; + + if (tangential_model->num_coeffs == 2) { + tangential_model->coeffs[0] = gammat / gamman; + tangential_model->coeffs[1] = xmu; + } else { + tangential_model->coeffs[0] = kt; + tangential_model->coeffs[1] = gammat / gamman; + tangential_model->coeffs[2] = xmu; + } normal_model->coeffs_to_local(); tangential_model->coeffs_to_local(); diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index d5179a19b7..cb19a8c025 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -769,7 +769,7 @@ double PairGranular::single(int i, int j, int itype, int jtype, // apply forces & torques // Calculate normal component, normalized by r - fforce = model->Fnormal * model->rinv; + fforce = model->Fntot * model->rinv; // set single_extra quantities svector[0] = model->fs[0]; 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 75949c35d8..aa920981e2 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -86,6 +86,8 @@ action bond_fene_kokkos.cpp bond_fene.cpp action bond_fene_kokkos.h bond_fene.h action bond_harmonic_kokkos.cpp bond_harmonic.cpp action bond_harmonic_kokkos.h bond_harmonic.h +action bond_hybrid_kokkos.cpp bond_hybrid.cpp +action bond_hybrid_kokkos.h bond_hybrid.h action comm_kokkos.cpp action comm_kokkos.h action comm_tiled_kokkos.cpp @@ -356,6 +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 @@ -363,6 +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/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index 669c8b510a..8501af2a24 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -168,7 +168,7 @@ class AtomKokkos : public Atom { virtual void grow(unsigned int mask); int add_custom(const char *, int, int, int border = 0) override; void remove_custom(int, int, int) override; - virtual void deallocate_topology(); + void deallocate_topology() override; void map_set_device(); void map_set_host(); diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp index eeecc385b0..2cf113ec00 100644 --- a/src/KOKKOS/bond_class2_kokkos.cpp +++ b/src/KOKKOS/bond_class2_kokkos.cpp @@ -34,6 +34,8 @@ using namespace LAMMPS_NS; template BondClass2Kokkos::BondClass2Kokkos(LAMMPS *lmp) : BondClass2(lmp) { + kokkosable = 1; + atomKK = (AtomKokkos *) atom; neighborKK = (NeighborKokkos *) neighbor; execution_space = ExecutionSpaceFromDevice::space; @@ -122,12 +124,12 @@ void BondClass2Kokkos::compute(int eflag_in, int vflag_in) if (eflag_atom) { k_eatom.template modify(); - k_eatom.template sync(); + k_eatom.sync_host(); } if (vflag_atom) { k_vatom.template modify(); - k_vatom.template sync(); + k_vatom.sync_host(); } copymode = 0; @@ -227,13 +229,13 @@ void BondClass2Kokkos::coeff(int narg, char **arg) k_r0.h_view[i] = r0[i]; } - k_k2.template modify(); + k_k2.modify_host(); k_k2.template sync(); - k_k3.template modify(); + k_k3.modify_host(); k_k3.template sync(); - k_k4.template modify(); + k_k4.modify_host(); k_k4.template sync(); - k_r0.template modify(); + k_r0.modify_host(); k_r0.template sync(); } @@ -264,13 +266,13 @@ void BondClass2Kokkos::read_restart(FILE *fp) k_r0.h_view[i] = r0[i]; } - k_k2.template modify(); + k_k2.modify_host(); k_k2.template sync(); - k_k3.template modify(); + k_k3.modify_host(); k_k3.template sync(); - k_k4.template modify(); + k_k4.modify_host(); k_k4.template sync(); - k_r0.template modify(); + k_r0.modify_host(); k_r0.template sync(); } diff --git a/src/KOKKOS/bond_class2_kokkos.h b/src/KOKKOS/bond_class2_kokkos.h index 0eb3c4d39a..1056bf021d 100644 --- a/src/KOKKOS/bond_class2_kokkos.h +++ b/src/KOKKOS/bond_class2_kokkos.h @@ -59,6 +59,10 @@ class BondClass2Kokkos : public BondClass2 { const F_FLOAT &ebond, const F_FLOAT &fbond, const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const; + typedef typename KKDevice::value KKDeviceType; + Kokkos::DualView k_eatom; + Kokkos::DualView k_vatom; + protected: class NeighborKokkos *neighborKK; @@ -67,9 +71,6 @@ class BondClass2Kokkos : public BondClass2 { typename Kokkos::View::value,Kokkos::MemoryTraits > f; typename AT::t_int_2d bondlist; - typedef typename KKDevice::value KKDeviceType; - Kokkos::DualView k_eatom; - Kokkos::DualView k_vatom; Kokkos::View > d_eatom; Kokkos::View > d_vatom; diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp index a6bbb1edde..a056f35fde 100644 --- a/src/KOKKOS/bond_fene_kokkos.cpp +++ b/src/KOKKOS/bond_fene_kokkos.cpp @@ -37,6 +37,8 @@ using MathConst::MY_CUBEROOT2; template BondFENEKokkos::BondFENEKokkos(LAMMPS *lmp) : BondFENE(lmp) { + kokkosable = 1; + atomKK = (AtomKokkos *) atom; neighborKK = (NeighborKokkos *) neighbor; execution_space = ExecutionSpaceFromDevice::space; @@ -135,12 +137,12 @@ void BondFENEKokkos::compute(int eflag_in, int vflag_in) if (eflag_atom) { k_eatom.template modify(); - k_eatom.template sync(); + k_eatom.sync_host(); } if (vflag_atom) { k_vatom.template modify(); - k_vatom.template sync(); + k_vatom.sync_host(); } copymode = 0; @@ -267,10 +269,10 @@ void BondFENEKokkos::coeff(int narg, char **arg) k_sigma.h_view[i] = sigma[i]; } - k_k.template modify(); - k_r0.template modify(); - k_epsilon.template modify(); - k_sigma.template modify(); + k_k.modify_host(); + k_r0.modify_host(); + k_epsilon.modify_host(); + k_sigma.modify_host(); } @@ -291,10 +293,10 @@ void BondFENEKokkos::read_restart(FILE *fp) k_sigma.h_view[i] = sigma[i]; } - k_k.template modify(); - k_r0.template modify(); - k_epsilon.template modify(); - k_sigma.template modify(); + k_k.modify_host(); + k_r0.modify_host(); + k_epsilon.modify_host(); + k_sigma.modify_host(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h index 18f8d87b6a..450490d6a9 100644 --- a/src/KOKKOS/bond_fene_kokkos.h +++ b/src/KOKKOS/bond_fene_kokkos.h @@ -58,6 +58,9 @@ class BondFENEKokkos : public BondFENE { const F_FLOAT &ebond, const F_FLOAT &fbond, const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const; + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + protected: class NeighborKokkos *neighborKK; @@ -66,8 +69,6 @@ class BondFENEKokkos : public BondFENE { typename ArrayTypes::t_f_array f; typename ArrayTypes::t_int_2d bondlist; - DAT::tdual_efloat_1d k_eatom; - DAT::tdual_virial_array k_vatom; typename ArrayTypes::t_efloat_1d d_eatom; typename ArrayTypes::t_virial_array d_vatom; diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp index 7dcdf24c66..7e12400c9b 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.cpp +++ b/src/KOKKOS/bond_harmonic_kokkos.cpp @@ -34,6 +34,8 @@ using namespace LAMMPS_NS; template BondHarmonicKokkos::BondHarmonicKokkos(LAMMPS *lmp) : BondHarmonic(lmp) { + kokkosable = 1; + atomKK = (AtomKokkos *) atom; neighborKK = (NeighborKokkos *) neighbor; execution_space = ExecutionSpaceFromDevice::space; @@ -65,23 +67,20 @@ void BondHarmonicKokkos::compute(int eflag_in, int vflag_in) // reallocate per-atom arrays if necessary if (eflag_atom) { - //if(k_eatom.extent(0)destroy_kokkos(k_eatom,eatom); memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom"); d_eatom = k_eatom.template view(); - //} + } else Kokkos::deep_copy(d_eatom,0.0); } if (vflag_atom) { - //if(k_vatom.extent(0)destroy_kokkos(k_vatom,vatom); memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"improper:vatom"); d_vatom = k_vatom.template view(); - //} + } else Kokkos::deep_copy(d_vatom,0.0); } -// 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(); neighborKK->k_bondlist.template sync(); @@ -122,12 +121,12 @@ void BondHarmonicKokkos::compute(int eflag_in, int vflag_in) if (eflag_atom) { k_eatom.template modify(); - k_eatom.template sync(); + k_eatom.sync_host(); } if (vflag_atom) { k_vatom.template modify(); - k_vatom.template sync(); + k_vatom.sync_host(); } copymode = 0; @@ -214,8 +213,8 @@ void BondHarmonicKokkos::coeff(int narg, char **arg) k_r0.h_view[i] = r0[i]; } - k_k.template modify(); - k_r0.template modify(); + k_k.modify_host(); + k_r0.modify_host(); k_k.template sync(); k_r0.template sync(); } @@ -241,8 +240,8 @@ void BondHarmonicKokkos::read_restart(FILE *fp) k_r0.h_view[i] = r0[i]; } - k_k.template modify(); - k_r0.template modify(); + k_k.modify_host(); + k_r0.modify_host(); k_k.template sync(); k_r0.template sync(); } diff --git a/src/KOKKOS/bond_harmonic_kokkos.h b/src/KOKKOS/bond_harmonic_kokkos.h index 837e669b98..b613dbc310 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.h +++ b/src/KOKKOS/bond_harmonic_kokkos.h @@ -37,6 +37,7 @@ class BondHarmonicKokkos : public BondHarmonic { public: typedef DeviceType device_type; typedef EV_FLOAT value_type; + typedef ArrayTypes AT; BondHarmonicKokkos(class LAMMPS *); ~BondHarmonicKokkos() override; @@ -62,7 +63,6 @@ class BondHarmonicKokkos : public BondHarmonic { class NeighborKokkos *neighborKK; - typedef ArrayTypes AT; typename AT::t_x_array_randomread x; typename Kokkos::View::value,Kokkos::MemoryTraits > f; typename AT::t_int_2d bondlist; diff --git a/src/KOKKOS/bond_hybrid_kokkos.cpp b/src/KOKKOS/bond_hybrid_kokkos.cpp new file mode 100644 index 0000000000..d63ebccac6 --- /dev/null +++ b/src/KOKKOS/bond_hybrid_kokkos.cpp @@ -0,0 +1,215 @@ +/* ---------------------------------------------------------------------- + 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 "bond_hybrid_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "kokkos.h" +#include "memory_kokkos.h" +#include "neighbor_kokkos.h" + +#include + +using namespace LAMMPS_NS; + +#define EXTRA 1000 + +/* ---------------------------------------------------------------------- */ + +BondHybridKokkos::BondHybridKokkos(LAMMPS *lmp) : BondHybrid(lmp) +{ + kokkosable = 1; + + atomKK = (AtomKokkos *) atom; + neighborKK = (NeighborKokkos *) neighbor; + + execution_space = Device; + + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; +} + +/* ---------------------------------------------------------------------- */ + +BondHybridKokkos::~BondHybridKokkos() +{ + deallocate(); +} + +/* ---------------------------------------------------------------------- */ + +void BondHybridKokkos::compute(int eflag, int vflag) +{ + // save ptrs to original bondlist + + int nbondlist_orig = neighbor->nbondlist; + neighborKK->k_bondlist.sync_device(); + auto k_bondlist_orig = neighborKK->k_bondlist; + auto d_bondlist_orig = k_bondlist_orig.d_view; + auto d_nbondlist = k_nbondlist.d_view; + auto h_nbondlist = k_nbondlist.h_view; + + // if this is re-neighbor step, create sub-style bondlists + // nbondlist[] = length of each sub-style list + // realloc sub-style bondlist if necessary + // load sub-style bondlist with 3 values from original bondlist + + if (neighbor->ago == 0) { + Kokkos::deep_copy(d_nbondlist,0); + + k_map.sync_device(); + auto d_map = k_map.d_view; + + Kokkos::parallel_for(nbondlist_orig,LAMMPS_LAMBDA(int i) { + const int m = d_map[d_bondlist_orig(i,2)]; + if (m >= 0) Kokkos::atomic_increment(&d_nbondlist[m]); + }); + + k_nbondlist.modify_device(); + k_nbondlist.sync_host(); + + maxbond_all = 0; + for (int m = 0; m < nstyles; m++) + if (h_nbondlist[m] > maxbond_all) + maxbond_all = h_nbondlist[m] + EXTRA; + + if (k_bondlist.d_view.extent(1) < maxbond_all) + MemKK::realloc_kokkos(k_bondlist, "bond_hybrid:bondlist", nstyles, maxbond_all, 3); + auto d_bondlist = k_bondlist.d_view; + + Kokkos::deep_copy(d_nbondlist,0); + + Kokkos::parallel_for(nbondlist_orig,LAMMPS_LAMBDA(int i) { + const int m = d_map[d_bondlist_orig(i,2)]; + if (m < 0) return; + const int n = Kokkos::atomic_fetch_add(&d_nbondlist[m],1); + d_bondlist(m,n,0) = d_bondlist_orig(i,0); + d_bondlist(m,n,1) = d_bondlist_orig(i,1); + d_bondlist(m,n,2) = d_bondlist_orig(i,2); + }); + } + + // call each sub-style's compute function + // set neighbor->bondlist to sub-style bondlist before call + // accumulate sub-style global/peratom energy/virial in hybrid + + ev_init(eflag, vflag); + + k_nbondlist.modify_device(); + k_nbondlist.sync_host(); + + for (int m = 0; m < nstyles; m++) { + neighbor->nbondlist = h_nbondlist[m]; + auto k_bondlist_m = Kokkos::subview(k_bondlist,m,Kokkos::ALL,Kokkos::ALL); + k_bondlist_m.modify_device(); + neighborKK->k_bondlist = k_bondlist_m; + + auto style = styles[m]; + atomKK->sync(style->execution_space,style->datamask_read); + style->compute(eflag, vflag); + atomKK->modified(style->execution_space,style->datamask_modify); + + if (eflag_global) energy += style->energy; + if (vflag_global) + for (int n = 0; n < 6; n++) virial[n] += style->virial[n]; + + if (eflag_atom) { + int n = atom->nlocal; + if (force->newton_bond) n += atom->nghost; + double *eatom_substyle = styles[m]->eatom; + for (int i = 0; i < n; i++) eatom[i] += eatom_substyle[i]; + } + if (vflag_atom) { + int n = atom->nlocal; + if (force->newton_bond) n += atom->nghost; + double **vatom_substyle = styles[m]->vatom; + for (int i = 0; i < n; i++) + for (int j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j]; + } + } + + // restore ptrs to original bondlist + + neighbor->nbondlist = nbondlist_orig; + neighborKK->k_bondlist = k_bondlist_orig; +} + +/* ---------------------------------------------------------------------- */ + +void BondHybridKokkos::allocate() +{ + allocated = 1; + int n = atom->nbondtypes; + + memoryKK->create_kokkos(k_map, map, n + 1, "bond:map"); + memory->create(setflag, n + 1, "bond:setflag"); + for (int i = 1; i <= n; i++) setflag[i] = 0; + + k_nbondlist = DAT::tdual_int_1d("bond:nbondlist", nstyles); +} + +/* ---------------------------------------------------------------------- */ + +void BondHybridKokkos::deallocate() +{ + if (!allocated) return; + + allocated = 0; + + memory->destroy(setflag); + memoryKK->destroy_kokkos(k_map,map); +} + +/* ---------------------------------------------------------------------- + set coeffs for one type +---------------------------------------------------------------------- */ + +void BondHybridKokkos::coeff(int narg, char **arg) +{ + BondHybrid::coeff(narg,arg); + + k_map.modify_host(); +} + +/* ---------------------------------------------------------------------- */ + +void BondHybridKokkos::init_style() +{ + BondHybrid::init_style(); + + for (int m = 0; m < nstyles; m++) { + if (!styles[m]->kokkosable) + error->all(FLERR,"Must use only Kokkos-enabled bond styles with bond_style hybrid/kk"); + + if (styles[m]->execution_space == Host) + lmp->kokkos->allow_overlap = 0; + } +} + +/* ---------------------------------------------------------------------- + memory usage +------------------------------------------------------------------------- */ + +double BondHybridKokkos::memory_usage() +{ + double bytes = (double) maxeatom * sizeof(double); + bytes += (double) maxvatom * 6 * sizeof(double); + for (int m = 0; m < nstyles; m++) bytes += (double) maxbond_all * 3 * sizeof(int); + for (int m = 0; m < nstyles; m++) + if (styles[m]) bytes += styles[m]->memory_usage(); + return bytes; +} diff --git a/src/KOKKOS/bond_hybrid_kokkos.h b/src/KOKKOS/bond_hybrid_kokkos.h new file mode 100644 index 0000000000..217beaca5f --- /dev/null +++ b/src/KOKKOS/bond_hybrid_kokkos.h @@ -0,0 +1,58 @@ +/* -*- 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(hybrid/kk,BondHybridKokkos); +BondStyle(hybrid/kk/device,BondHybridKokkos); +BondStyle(hybrid/kk/host,BondHybridKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_BOND_HYBRID_KOKKOS_H +#define LMP_BOND_HYBRID_KOKKOS_H + +#include "bond_hybrid.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +class BondHybridKokkos : public BondHybrid { + friend class Force; + + public: + BondHybridKokkos(class LAMMPS *); + ~BondHybridKokkos() override; + void compute(int, int) override; + void coeff(int, char **) override; + void init_style() override; + double memory_usage() override; + + private: + int maxbond_all; + + class NeighborKokkos *neighborKK; + + DAT::tdual_int_1d k_map; // which style each bond type points to + DAT::tdual_int_1d k_nbondlist; // # of bonds in sub-style bondlists + DAT::tdual_int_3d k_bondlist; // bondlist for each sub-style + + void allocate() override; + void deallocate() override; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index cc4e00819f..7f0eb5c105 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -143,12 +143,13 @@ typedef Kokkos::DefaultExecutionSpace LMPDeviceType; typedef Kokkos::HostSpace::execution_space LMPHostType; -// Need to use Cuda UVM memory space for Host execution space +// If unified memory, need to use device memory space for host execution space template class KKDevice { -public: -#if defined(KOKKOS_ENABLE_CUDA) && defined(KOKKOS_ENABLE_CUDA_UVM) + public: +#if ((defined(KOKKOS_ENABLE_CUDA) && defined(KOKKOS_ENABLE_CUDA_UVM)) || \ + (defined(KOKKOS_ENABLE_HIP) && defined(KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY))) typedef Kokkos::Device value; #else typedef Kokkos::Device value; @@ -1407,6 +1408,7 @@ typedef SNAComplex SNAcomplex; #endif #define LAMMPS_LAMBDA KOKKOS_LAMBDA +#define LAMMPS_CLASS_LAMBDA KOKKOS_CLASS_LAMBDA #if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) #define LAMMPS_DEVICE_FUNCTION __device__ 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_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index 84d43bcec8..353998a950 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -31,9 +31,7 @@ PairHybridKokkos::PairHybridKokkos(LAMMPS *lmp) : PairHybrid(lmp) kokkosable = 1; atomKK = (AtomKokkos *) atom; - // prevent overlapping host/device computation, which isn't - // yet supported by pair_hybrid_kokkos - execution_space = Device; + execution_space = Device; datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; 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_meam_kokkos.h b/src/KOKKOS/pair_meam_kokkos.h index 66b5700a72..82f48aa997 100644 --- a/src/KOKKOS/pair_meam_kokkos.h +++ b/src/KOKKOS/pair_meam_kokkos.h @@ -13,9 +13,6 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(meam/c/kk,PairMEAMKokkos); -PairStyle(meam/c/kk/device,PairMEAMKokkos); -PairStyle(meam/c/kk/host,PairMEAMKokkos); PairStyle(meam/kk,PairMEAMKokkos); PairStyle(meam/kk/device,PairMEAMKokkos); PairStyle(meam/kk/host,PairMEAMKokkos); 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/MAKE/MACHINES/Makefile.elcapitan_kokkos b/src/MAKE/MACHINES/Makefile.elcapitan_kokkos new file mode 100644 index 0000000000..64d55ebc86 --- /dev/null +++ b/src/MAKE/MACHINES/Makefile.elcapitan_kokkos @@ -0,0 +1,124 @@ +# elcapitan_kokkos = KOKKOS/HIP, AMD MI300A APU, Cray MPICH, hipcc compiler, hipFFT + +SHELL = /bin/sh + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +CC = hipcc +CCFLAGS = -g -O3 -DNDEBUG -DKOKKOS_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS -DKOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY -DKOKKOS_ENABLE_ROCTHRUST +SHFLAGS = -fPIC +DEPFLAGS = -M + +LINK = hipcc +LINKFLAGS = -g -O3 +LIB = +SIZE = size + +ARCHIVE = ar +ARFLAGS = -rc +SHLIBFLAGS = -shared +KOKKOS_DEVICES = HIP +KOKKOS_ARCH = AMD_GFX942 + +# --------------------------------------------------------------------- +# LAMMPS-specific settings, all OPTIONAL +# specify settings for LAMMPS features you will use +# if you change any -D setting, do full re-compile after "make clean" + +# LAMMPS ifdef settings +# see possible settings in Section 3.5 of the manual + +LMP_INC = -DLAMMPS_GZIP + +# MPI library +# see discussion in Section 3.4 of the manual +# MPI wrapper compiler/linker can provide this info +# can point to dummy MPI library in src/STUBS as in Makefile.serial +# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts +# INC = path for mpi.h, MPI compiler settings +# PATH = path for MPI library +# LIB = name of MPI library + +MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -I${MPICH_DIR}/include +MPI_PATH = +MPI_LIB = -L${MPICH_DIR}/lib -lmpi -L${CRAY_MPICH_ROOTDIR}/gtl/lib -lmpi_gtl_hsa + +# FFT library +# see discussion in Section 3.5.2 of manual +# can be left blank to use provided KISS FFT library +# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# PATH = path for FFT library +# LIB = name of FFT library + +MY_HIP_EXE = $(shell which hipcc) +MY_HIP_PATH = $(dir ${MY_HIP_EXE}) + +FFT_INC = -DFFT_KOKKOS_HIPFFT +FFT_PATH = +FFT_LIB = -L${MY_HIP_PATH}../lib -lhipfft + +# JPEG and/or PNG library +# see discussion in Section 3.5.4 of manual +# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC +# INC = path(s) for jpeglib.h and/or png.h +# PATH = path(s) for JPEG library and/or PNG library +# LIB = name(s) of JPEG library and/or PNG library + +JPG_INC = +JPG_PATH = +JPG_LIB = + +# --------------------------------------------------------------------- +# build rules and dependencies +# do not edit this section + +include Makefile.package.settings +include Makefile.package + +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) + +# Path to src files + +vpath %.cpp .. +vpath %.h .. + +# Link target + +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ + +# Library targets + +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) + +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) + +# Compilation rules + +%.o:%.cpp + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +# Individual dependencies + +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< + +sinclude .depend diff --git a/src/MAKE/MACHINES/Makefile.frontier_kokkos b/src/MAKE/MACHINES/Makefile.frontier_kokkos index b58a3d871c..470f2e1449 100644 --- a/src/MAKE/MACHINES/Makefile.frontier_kokkos +++ b/src/MAKE/MACHINES/Makefile.frontier_kokkos @@ -7,7 +7,7 @@ SHELL = /bin/sh # specify flags and libraries needed for your compiler CC = hipcc -CCFLAGS = -g -O3 -munsafe-fp-atomics -DNDEBUG -DKOKKOS_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS +CCFLAGS = -g -O3 -munsafe-fp-atomics -DNDEBUG -DKOKKOS_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS -DKOKKOS_ENABLE_ROCTHRUST SHFLAGS = -fPIC DEPFLAGS = -M @@ -20,7 +20,7 @@ ARCHIVE = ar ARFLAGS = -rc SHLIBFLAGS = -shared KOKKOS_DEVICES = HIP -KOKKOS_ARCH = Vega90A,Zen3 +KOKKOS_ARCH = AMD_GFX90A,ZEN3 # --------------------------------------------------------------------- # LAMMPS-specific settings, all OPTIONAL 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/MEAM/pair_meam.h b/src/MEAM/pair_meam.h index a89714bfa9..3d50ca9368 100644 --- a/src/MEAM/pair_meam.h +++ b/src/MEAM/pair_meam.h @@ -14,7 +14,6 @@ #ifdef PAIR_CLASS // clang-format off PairStyle(meam,PairMEAM); -PairStyle(meam/c,PairMEAM); // clang-format on #else diff --git a/src/MISC/fix_ipi.cpp b/src/MISC/fix_ipi.cpp index 30a6fe893d..87668b9192 100644 --- a/src/MISC/fix_ipi.cpp +++ b/src/MISC/fix_ipi.cpp @@ -48,6 +48,7 @@ using namespace FixConst; #ifndef _WIN32 #include #include +#include #include #include #include @@ -78,7 +79,7 @@ static void open_socket(int &sockfd, int inet, int port, char *host, Error *erro error: pointer to a LAMMPS Error object */ { - int ai_err; + int ai_err,flagNagle; #ifdef _WIN32 error->one(FLERR, "i-PI socket implementation requires UNIX environment"); @@ -100,6 +101,11 @@ static void open_socket(int &sockfd, int inet, int port, char *host, Error *erro sockfd = socket(res->ai_family, res->ai_socktype, res->ai_protocol); if (sockfd < 0) error->one(FLERR, "Error creating socket for fix ipi"); + // set TCP_NODELAY=1 to disable Nagle's algorithm as it slows down the small transactions for i-PI + flagNagle = 1; + int result_TCP = setsockopt(sockfd, IPPROTO_TCP, TCP_NODELAY, (char *)&flagNagle, sizeof(int)); + if (result_TCP < 0) { perror("Error setting TCP_NODELAY"); } + // makes connection if (connect(sockfd, res->ai_addr, res->ai_addrlen) < 0) error->one(FLERR, "Error opening INET socket: wrong port or server unreachable"); @@ -363,11 +369,31 @@ void FixIPI::initial_integrate(int /*vflag*/) // has to be be done before invoking Irregular::migrate_atoms() // since it requires atoms be inside simulation box + // folds atomic coordinates close to the origin if (domain->triclinic) domain->x2lamda(atom->nlocal); domain->pbc(); domain->reset_box(); if (domain->triclinic) domain->lamda2x(atom->nlocal); + // ensures continuity of trajectories relative to the + // snapshot at neighbor list creation, minimizing the + // number of neighbor list updates + auto xhold = neighbor->get_xhold(); + if (xhold != NULL) { // don't wrap if xhold is not used in the NL + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + auto delx = x[i][0] - xhold[i][0]; + auto dely = x[i][1] - xhold[i][1]; + auto delz = x[i][2] - xhold[i][2]; + + domain->minimum_image(delx, dely, delz); + + x[i][0] = xhold[i][0] + delx; + x[i][1] = xhold[i][1] + dely; + x[i][2] = xhold[i][2] + delz; + } + } + } // move atoms to new processors via irregular() // only needed if migrate_check() says an atom moves to far if (domain->triclinic) domain->x2lamda(atom->nlocal); @@ -452,6 +478,7 @@ void FixIPI::final_integrate() retstr[0]=0; if (master) { + // check for new messages while (true) { readbuffer(ipisock, header, MSGLEN, error); header[MSGLEN]=0; @@ -464,6 +491,7 @@ void FixIPI::final_integrate() error->one(FLERR, "Got EXIT message from i-PI. Now leaving!"); if (strcmp(header,"GETFORCE ") == 0) { + // return force and energy data writebuffer(ipisock,"FORCEREADY ",MSGLEN, error); writebuffer(ipisock,(char*) &pot,8, error); writebuffer(ipisock,(char*) &nat,4, error); @@ -478,5 +506,3 @@ void FixIPI::final_integrate() hasdata=0; } - - 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-IAP/mliap_unified.cpp b/src/ML-IAP/mliap_unified.cpp index 7697204e44..3f0d0b2a8f 100644 --- a/src/ML-IAP/mliap_unified.cpp +++ b/src/ML-IAP/mliap_unified.cpp @@ -246,7 +246,6 @@ void LAMMPS_NS::update_pair_energy(MLIAPData *data, double *eij) { double e_total = 0.0; const auto nlistatoms = data->nlistatoms; - const auto nlocal = data->nlocal; for (int ii = 0; ii < nlistatoms; ii++) data->eatoms[ii] = 0; for (int ii = 0; ii < data->npairs; ii++) { @@ -268,7 +267,6 @@ void LAMMPS_NS::update_pair_forces(MLIAPData *data, double *fij) { //Bugfix: need to account for Null atoms in local atoms //const auto nlistatoms = data->nlistatoms; - const auto nlocal = data->nlocal; double **f = data->f; for (int ii = 0; ii < data->npairs; ii++) { int ii3 = ii * 3; diff --git a/src/ML-PACE/pair_pace.h b/src/ML-PACE/pair_pace.h index 9b5d2c5480..5cff7045fa 100644 --- a/src/ML-PACE/pair_pace.h +++ b/src/ML-PACE/pair_pace.h @@ -52,7 +52,7 @@ class PairPACE : public Pair { protected: struct ACEImpl *aceimpl; - int nmax_corerep = 0; + int nmax_corerep; virtual void allocate(); double *corerep_factor; //per-atom core-rep factor (= 1 - fcut) diff --git a/src/ML-PACE/pair_pace_extrapolation.h b/src/ML-PACE/pair_pace_extrapolation.h index 440d999029..e01fdd2329 100644 --- a/src/ML-PACE/pair_pace_extrapolation.h +++ b/src/ML-PACE/pair_pace_extrapolation.h @@ -46,15 +46,15 @@ class PairPACEExtrapolation : public Pair { protected: struct ACEALImpl *aceimpl; - int nmax = 0, nmax_corerep = 0; + int nmax, nmax_corerep; virtual void allocate(); std::vector element_names; // list of elements (used by dump pace/extrapolation) - double *extrapolation_grade_gamma = nullptr; //per-atom gamma value - double *corerep_factor = nullptr; //per-atom core-rep factor (= 1 - fcut) + double *extrapolation_grade_gamma; //per-atom gamma value + double *corerep_factor; //per-atom core-rep factor (= 1 - fcut) - int flag_compute_extrapolation_grade = 0; - int flag_corerep_factor = 0; + int flag_compute_extrapolation_grade; + int flag_corerep_factor; double **scale; 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..805b950112 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 \ @@ -167,6 +169,7 @@ PACKMOST = \ dpd-smooth \ drude \ eff \ + extra-command \ extra-compute \ extra-dump \ extra-fix \ 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/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 411bdfb60b..47ad3d260f 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -74,6 +74,9 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : if ((nevery <= 0) || (cutoff <= 0.0) || (tolerance <= 0.0) || (maxiter <= 0)) error->all(FLERR,"Illegal fix qeq command"); + // must have charges + if (!atom->q_flag) error->all(FLERR, "Fix {} requires atom attribute q", style); + alpha = 0.20; swa = 0.0; swb = cutoff; 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_species.cpp b/src/REAXFF/fix_reaxff_species.cpp index 8fa06cafb3..0183d2670b 100644 --- a/src/REAXFF/fix_reaxff_species.cpp +++ b/src/REAXFF/fix_reaxff_species.cpp @@ -65,7 +65,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), Name(nullptr), MolName(nullptr), NMol(nullptr), nd(nullptr), MolType(nullptr), molmap(nullptr), mark(nullptr), Mol2Spec(nullptr), clusterID(nullptr), x0(nullptr), BOCut(nullptr), fp(nullptr), pos(nullptr), fdel(nullptr), delete_Tcount(nullptr), - ele(nullptr), eletype(nullptr), filepos(nullptr), filedel(nullptr) + filepos(nullptr), filedel(nullptr) { if (narg < 7) utils::missing_cmd_args(FLERR, "fix reaxff/species", error); @@ -84,6 +84,9 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : nvalid = -1; ntypes = atom->ntypes; + eletype.resize(ntypes); + ueletype.resize(ntypes); + ele2uele.resize(ntypes); nevery = utils::inumeric(FLERR, arg[3], false, lmp); nrepeat = utils::inumeric(FLERR, arg[4], false, lmp); @@ -156,8 +159,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : for (int j = 1; j < np1; j++) BOCut[i][j] = bo_cut; // optional args - eletype = nullptr; - ele = filepos = filedel = nullptr; + filepos = filedel = nullptr; eleflag = posflag = padflag = 0; delflag = specieslistflag = masslimitflag = 0; delete_Nlimit = delete_Nsteps = 0; @@ -191,14 +193,9 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : if (iarg + ntypes + 1 > narg) utils::missing_cmd_args(FLERR, "fix reaxff/species element", error); - eletype = (char **) malloc(ntypes * sizeof(char *)); - int len; - for (int i = 0; i < ntypes; i++) { - len = strlen(arg[iarg + 1 + i]) + 1; - eletype[i] = (char *) malloc(len * sizeof(char)); - strcpy(eletype[i], arg[iarg + 1 + i]); - } - eleflag = 1; + for (int i = 0; i < ntypes; i++) + eletype[i] = arg[iarg + 1 + i]; + GetUniqueElements(); iarg += ntypes + 1; // delete species @@ -285,14 +282,6 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "Unknown fix reaxff/species keyword: {}", arg[iarg]); } - if (!eleflag) { - memory->create(ele, ntypes + 1, "reaxff/species:ele"); - ele[0] = 'C'; - if (ntypes > 1) ele[1] = 'H'; - if (ntypes > 2) ele[2] = 'O'; - if (ntypes > 3) ele[3] = 'N'; - } - if (delflag && specieslistflag && masslimitflag) error->all(FLERR, "Incompatible combination fix reaxff/species command options"); @@ -312,7 +301,6 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : FixReaxFFSpecies::~FixReaxFFSpecies() { - memory->destroy(ele); memory->destroy(BOCut); memory->destroy(clusterID); memory->destroy(x0); @@ -358,7 +346,14 @@ int FixReaxFFSpecies::setmask() void FixReaxFFSpecies::setup(int /*vflag*/) { ntotal = static_cast(atom->natoms); - if (Name == nullptr) memory->create(Name, ntypes, "reaxff/species:Name"); + + if (!eleflag) { + for (int i = 0; i < ntypes; i++) + eletype[i] = reaxff->eletype[i+1]; + GetUniqueElements(); + } + memory->destroy(Name); + memory->create(Name, nutypes, "reaxff/species:Name"); post_integrate(); } @@ -648,14 +643,14 @@ void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec) memory->destroy(MolName); MolName = nullptr; - memory->create(MolName, Nmole * (ntypes + 1), "reaxff/species:MolName"); + memory->create(MolName, Nmole * (nutypes + 1), "reaxff/species:MolName"); memory->destroy(NMol); NMol = nullptr; memory->create(NMol, Nmole, "reaxff/species:NMol"); for (m = 0; m < Nmole; m++) NMol[m] = 1; - memory->create(Nameall, ntypes, "reaxff/species:Nameall"); + memory->create(Nameall, nutypes, "reaxff/species:Nameall"); memory->create(NMolall, Nmole, "reaxff/species:NMolall"); memory->destroy(Mol2Spec); @@ -664,12 +659,12 @@ void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec) for (m = 0; m < Nmole; m++) Mol2Spec[m] = -1; for (m = 1, Nspec = 0; m <= Nmole; m++) { - for (n = 0; n < ntypes; n++) Name[n] = 0; + for (n = 0; n < nutypes; n++) Name[n] = 0; for (n = 0, flag_mol = 0; n < nlocal; n++) { if (!(mask[n] & groupbit)) continue; cid = nint(clusterID[n]); if (cid == m) { - itype = atom->type[n] - 1; + itype = ele2uele[atom->type[n] - 1]; Name[itype]++; flag_mol = 1; } @@ -677,15 +672,15 @@ void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec) MPI_Allreduce(&flag_mol, &flag_tmp, 1, MPI_INT, MPI_MAX, world); flag_mol = flag_tmp; - MPI_Allreduce(Name, Nameall, ntypes, MPI_INT, MPI_SUM, world); - for (n = 0; n < ntypes; n++) Name[n] = Nameall[n]; + MPI_Allreduce(Name, Nameall, nutypes, MPI_INT, MPI_SUM, world); + for (n = 0; n < nutypes; n++) Name[n] = Nameall[n]; if (flag_mol == 1) { flag_identity = 1; for (k = 0; k < Nspec; k++) { flag_spec = 0; - for (l = 0; l < ntypes; l++) - if (MolName[ntypes * k + l] != Name[l]) flag_spec = 1; + for (l = 0; l < nutypes; l++) + if (MolName[nutypes * k + l] != Name[l]) flag_spec = 1; if (flag_spec == 0) { NMol[k]++; Mol2Spec[m - 1] = k; @@ -693,7 +688,7 @@ void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec) flag_identity *= flag_spec; } if (Nspec == 0 || flag_identity == 1) { - for (l = 0; l < ntypes; l++) MolName[ntypes * Nspec + l] = Name[l]; + for (l = 0; l < nutypes; l++) MolName[nutypes * Nspec + l] = Name[l]; Mol2Spec[m - 1] = Nspec; Nspec++; } @@ -708,24 +703,24 @@ void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec) memory->destroy(MolType); MolType = nullptr; - memory->create(MolType, Nspec * (ntypes + 2), "reaxff/species:MolType"); + memory->create(MolType, Nspec * (nutypes + 2), "reaxff/species:MolType"); } /* ---------------------------------------------------------------------- */ -int FixReaxFFSpecies::CheckExistence(int id, int ntypes) +int FixReaxFFSpecies::CheckExistence(int id, int nutypes) { int i, j, molid, flag; for (i = 0; i < Nmoltype; i++) { flag = 0; - for (j = 0; j < ntypes; j++) { - molid = MolType[ntypes * i + j]; - if (molid != MolName[ntypes * id + j]) flag = 1; + for (j = 0; j < nutypes; j++) { + molid = MolType[nutypes * i + j]; + if (molid != MolName[nutypes * id + j]) flag = 1; } if (flag == 0) return i; } - for (i = 0; i < ntypes; i++) MolType[ntypes * Nmoltype + i] = MolName[ntypes * id + i]; + for (i = 0; i < nutypes; i++) MolType[nutypes * Nmoltype + i] = MolName[nutypes * id + i]; Nmoltype++; return Nmoltype - 1; @@ -733,6 +728,50 @@ int FixReaxFFSpecies::CheckExistence(int id, int ntypes) /* ---------------------------------------------------------------------- */ +void FixReaxFFSpecies::GetUniqueElements() +{ + eleflag = 1; + + // get unique 'element' labels + + nutypes = 0; + int skipflag; + for (int i = 0; i < ntypes; i++) { + skipflag = 0; + for (int j = 0; j < nutypes; j++) + if (eletype[i] == ueletype[j]) { + skipflag = 1; + break; + } + if (skipflag) continue; + ueletype[nutypes++] = eletype[i]; + } + + // reorder CHON, if necessary + + int incr = 0; + std::vector CHON = {"C", "H", "O", "N"}; + for (auto it = CHON.begin(); it != CHON.end(); ++it) + for (int j = incr; j < nutypes; j++) { + if (ueletype[j] == *it) { + ueletype.erase(ueletype.begin() + j); + ueletype.insert(ueletype.begin() + incr++, *it); + break; + } + } + + // map user input to unique list + + for (int i = 0; i < ntypes; i++) + for (int j = 0; j < nutypes; j++) + if (eletype[i] == ueletype[j]) { + ele2uele[i] = j; + break; + } +} + +/* ---------------------------------------------------------------------- */ + void FixReaxFFSpecies::WriteFormulas(int Nmole, int Nspec) { int i, j, itemp; @@ -742,17 +781,14 @@ void FixReaxFFSpecies::WriteFormulas(int Nmole, int Nspec) Nmoltype = 0; - for (i = 0; i < Nspec; i++) nd[i] = CheckExistence(i, ntypes); + for (i = 0; i < Nspec; i++) nd[i] = CheckExistence(i, nutypes); for (i = 0; i < Nmoltype; i++) { std::string molname; - for (j = 0; j < ntypes; j++) { - itemp = MolType[ntypes * i + j]; + for (j = 0; j < nutypes; j++) { + itemp = MolType[nutypes * i + j]; if (itemp != 0) { - if (eletype) - molname += eletype[j]; - else - molname += ele[j]; + molname += ueletype[j]; if (itemp != 1) molname += std::to_string(itemp); } } @@ -810,20 +846,20 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec) } Nameall = nullptr; - memory->create(Nameall, ntypes, "reaxff/species:Nameall"); + memory->create(Nameall, nutypes, "reaxff/species:Nameall"); for (m = 1; m <= Nmole; m++) { count = 0; avq = 0.0; for (n = 0; n < 3; n++) avx[n] = 0.0; - for (n = 0; n < ntypes; n++) Name[n] = 0; + for (n = 0; n < nutypes; n++) Name[n] = 0; for (i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; cid = nint(clusterID[i]); if (cid == m) { - itype = atom->type[i] - 1; + itype = ele2uele[atom->type[i] - 1]; Name[itype]++; count++; avq += spec_atom[i][0]; @@ -850,17 +886,14 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec) MPI_Reduce(&count, &count_tmp, 1, MPI_INT, MPI_SUM, 0, world); count = count_tmp; - MPI_Reduce(Name, Nameall, ntypes, MPI_INT, MPI_SUM, 0, world); - for (n = 0; n < ntypes; n++) Name[n] = Nameall[n]; + MPI_Reduce(Name, Nameall, nutypes, MPI_INT, MPI_SUM, 0, world); + for (n = 0; n < nutypes; n++) Name[n] = Nameall[n]; if (comm->me == 0) { fprintf(pos, "%d\t%d\t", m, count); - for (n = 0; n < ntypes; n++) { + for (n = 0; n < nutypes; n++) { if (Name[n] != 0) { - if (eletype) - fprintf(pos, "%s", eletype[n]); - else - fprintf(pos, "%c", ele[n]); + fprintf(pos, "%s", ueletype[n].c_str()); if (Name[n] != 1) fprintf(pos, "%d", Name[n]); } } @@ -912,7 +945,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec) for (i = 0; i < nlocal; i++) mark[i] = 0; Nameall = nullptr; - memory->create(Nameall, ntypes, "reaxff/species:Nameall"); + memory->create(Nameall, nutypes, "reaxff/species:Nameall"); int ndelcomm; if (masslimitflag) @@ -944,13 +977,13 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec) if (this_delete_Tcount == headroom) break; m = molrange[mm]; localmass = totalmass = count = nmarklist = 0; - for (n = 0; n < ntypes; n++) Name[n] = 0; + for (n = 0; n < nutypes; n++) Name[n] = 0; for (i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; cid = nint(clusterID[i]); if (cid == m) { - itype = atom->type[i] - 1; + itype = ele2uele[atom->type[i] - 1]; Name[itype]++; count++; marklist[nmarklist++] = i; @@ -961,18 +994,15 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec) MPI_Allreduce(&count, &count_tmp, 1, MPI_INT, MPI_SUM, world); count = count_tmp; - MPI_Allreduce(Name, Nameall, ntypes, MPI_INT, MPI_SUM, world); - for (n = 0; n < ntypes; n++) Name[n] = Nameall[n]; + MPI_Allreduce(Name, Nameall, nutypes, MPI_INT, MPI_SUM, world); + for (n = 0; n < nutypes; n++) Name[n] = Nameall[n]; MPI_Allreduce(&localmass, &totalmass, 1, MPI_DOUBLE, MPI_SUM, world); species_str = ""; - for (j = 0; j < ntypes; j++) { + for (j = 0; j < nutypes; j++) { if (Name[j] != 0) { - if (eletype) - species_str += eletype[j]; - else - species_str += ele[j]; + species_str += ueletype[j]; if (Name[j] != 1) species_str += fmt::format("{}", Name[j]); } } @@ -1034,13 +1064,10 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec) printflag = 1; } fprintf(fdel, " %g ", deletecount[m]); - for (j = 0; j < ntypes; j++) { - int itemp = MolName[ntypes * m + j]; + for (j = 0; j < nutypes; j++) { + int itemp = MolName[nutypes * m + j]; if (itemp != 0) { - if (eletype) - fprintf(fdel, "%s", eletype[j]); - else - fprintf(fdel, "%c", ele[j]); + fprintf(fdel, "%s", ueletype[j].c_str()); if (itemp != 1) fprintf(fdel, "%d", itemp); } } diff --git a/src/REAXFF/fix_reaxff_species.h b/src/REAXFF/fix_reaxff_species.h index 8fcbb131a9..b9afc5466a 100644 --- a/src/REAXFF/fix_reaxff_species.h +++ b/src/REAXFF/fix_reaxff_species.h @@ -43,7 +43,7 @@ class FixReaxFFSpecies : public Fix { double compute_vector(int) override; protected: - int nmax, nlocal, ntypes, ntotal; + int nmax, nlocal, ntypes, nutypes, ntotal; int nrepeat, nfreq, posfreq, compressed, ndelspec; int Nmoltype, vector_nmole, vector_nspec; int *Name, *MolName, *NMol, *nd, *MolType, *molmap, *mark; @@ -62,7 +62,10 @@ class FixReaxFFSpecies : public Fix { int delete_Nsteps, *delete_Tcount; double massmin, massmax; int singlepos_opened, multipos_opened, del_opened; - char *ele, **eletype, *filepos, *filedel; + char *filepos, *filedel; + std::vector ele2uele; // for element eletype[i], ele2uele[i] stores index of unique element + std::vector eletype; // list of ReaxFF elements of length ntypes + std::vector ueletype; // list of unique elements, of quantity nutypes void Output_ReaxFF_Bonds(bigint, FILE *); AtomCoord chAnchor(AtomCoord, AtomCoord); @@ -72,6 +75,7 @@ class FixReaxFFSpecies : public Fix { void WriteFormulas(int, int); void DeleteSpecies(int, int); int CheckExistence(int, int); + void GetUniqueElements(); int nint(const double &); int pack_forward_comm(int, int *, double *, int, int *) override; diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index 1867aec81b..b9f4f6c838 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -297,14 +297,17 @@ void PairReaxFF::coeff(int nargs, char **args) } int n = atom->ntypes; + eletype.resize(n+1); // pair_coeff element map - for (int i = 3; i < nargs; i++) + for (int i = 3; i < nargs; i++) { + eletype[i-2] = args[i]; for (int j = 0; j < nreax_types; j++) if (utils::lowercase(args[i]) == utils::lowercase(api->system->reax_param.sbp[j].name)) { map[i-2] = j; itmp ++; } + } // error check if (itmp != n) @@ -691,24 +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/REAXFF/pair_reaxff.h b/src/REAXFF/pair_reaxff.h index 594e7e502d..7bd2c6efe1 100644 --- a/src/REAXFF/pair_reaxff.h +++ b/src/REAXFF/pair_reaxff.h @@ -53,6 +53,7 @@ class PairReaxFF : public Pair { int fixbond_flag, fixspecies_flag; int **tmpid; double **tmpbo, **tmpr; + std::vector eletype; ReaxFF::API *api; typedef double rvec[3]; 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/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index 73c29d86bd..ac71ea01a6 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -63,6 +63,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) : create_attribute = 1; dof_flag = 1; scalar_flag = 1; + extscalar = 1; stores_ids = 1; centroidstressflag = CENTROID_AVAIL; next_output = -1; @@ -371,7 +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) { @@ -379,10 +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 @@ -473,18 +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; @@ -3123,7 +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/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp index ca4ad4a85c..4aa6ebf559 100644 --- a/src/VORONOI/compute_voronoi_atom.cpp +++ b/src/VORONOI/compute_voronoi_atom.cpp @@ -126,6 +126,7 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) : if (maxedge > 0) { vector_flag = 1; + extvector = 0; size_vector = maxedge+1; memory->create(edge,maxedge+1,"voronoi/atom:edge"); memory->create(sendvector,maxedge+1,"voronoi/atom:sendvector"); diff --git a/src/atom.cpp b/src/atom.cpp index 866a52e25a..799a256e31 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1994,18 +1994,14 @@ 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; diff --git a/src/atom.h b/src/atom.h index 86ec697dce..195c1b2cf9 100644 --- a/src/atom.h +++ b/src/atom.h @@ -327,7 +327,7 @@ class Atom : protected Pointers { int parse_data(const char *); - void deallocate_topology(); + virtual void deallocate_topology(); void data_atoms(int, char *, tagint, tagint, int, int, double *, int, int *, int); void data_vels(int, char *, tagint); diff --git a/src/bond.cpp b/src/bond.cpp index 943784427a..b414ddbdca 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -63,8 +63,7 @@ Bond::Bond(LAMMPS *_lmp) : Pointers(_lmp) execution_space = Host; datamask_read = ALL_MASK; datamask_modify = ALL_MASK; - - copymode = 0; + copymode = kokkosable = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/bond.h b/src/bond.h index be6d737597..f52204662c 100644 --- a/src/bond.h +++ b/src/bond.h @@ -49,7 +49,7 @@ class Bond : protected Pointers { ExecutionSpace execution_space; unsigned int datamask_read, datamask_modify; - int copymode; + int copymode, kokkosable; Bond(class LAMMPS *); ~Bond() override; diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp index 6e5ae8d5e7..7df4f31455 100644 --- a/src/bond_hybrid.cpp +++ b/src/bond_hybrid.cpp @@ -51,14 +51,7 @@ BondHybrid::~BondHybrid() delete[] svector; - if (allocated) { - memory->destroy(setflag); - memory->destroy(map); - delete[] nbondlist; - delete[] maxbond; - for (int i = 0; i < nstyles; i++) memory->destroy(bondlist[i]); - delete[] bondlist; - } + deallocate(); } /* ---------------------------------------------------------------------- */ @@ -166,6 +159,22 @@ void BondHybrid::allocate() for (int m = 0; m < nstyles; m++) bondlist[m] = nullptr; } +/* ---------------------------------------------------------------------- */ + +void BondHybrid::deallocate() +{ + if (!allocated) return; + + allocated = 0; + + memory->destroy(setflag); + memory->destroy(map); + delete[] nbondlist; + delete[] maxbond; + for (int i = 0; i < nstyles; i++) memory->destroy(bondlist[i]); + delete[] bondlist; +} + /* ---------------------------------------------------------------------- create one bond style for each arg in list ------------------------------------------------------------------------- */ @@ -186,15 +195,7 @@ void BondHybrid::settings(int narg, char **arg) has_quartic = -1; } - if (allocated) { - memory->destroy(setflag); - memory->destroy(map); - delete[] nbondlist; - delete[] maxbond; - for (i = 0; i < nstyles; i++) memory->destroy(bondlist[i]); - delete[] bondlist; - } - allocated = 0; + deallocate(); // allocate list of sub-styles @@ -400,7 +401,7 @@ void BondHybrid::read_restart(FILE *fp) keywords[m] = new char[n]; if (me == 0) utils::sfread(FLERR, keywords[m], sizeof(char), n, fp, nullptr, error); MPI_Bcast(keywords[m], n, MPI_CHAR, 0, world); - styles[m] = force->new_bond(keywords[m], 0, dummy); + styles[m] = force->new_bond(keywords[m], 1, dummy); styles[m]->read_restart_settings(fp); } } diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h index df1437c038..d2496b8297 100644 --- a/src/bond_hybrid.h +++ b/src/bond_hybrid.h @@ -44,14 +44,15 @@ class BondHybrid : public Bond { double single(int, double, int, int, double &) override; double memory_usage() override; - private: + protected: int *map; // which style each bond type points to int has_quartic; // which style, if any is a quartic bond style 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 - void allocate(); + virtual void allocate(); + virtual void deallocate(); void flags(); virtual void init_svector(); diff --git a/src/compute.cpp b/src/compute.cpp index a12373fd51..d703cbfe6a 100644 --- a/src/compute.cpp +++ b/src/compute.cpp @@ -59,6 +59,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : // set child class defaults scalar_flag = vector_flag = array_flag = 0; + extscalar = extvector = extarray = -1; peratom_flag = local_flag = pergrid_flag = 0; size_vector_variable = size_array_rows_variable = 0; @@ -116,6 +117,16 @@ void Compute::init_flags() initialized_flag = 1; invoked_scalar = invoked_vector = invoked_array = -1; invoked_peratom = invoked_local = -1; + + if (scalar_flag && (extscalar < 0)) + error->all(FLERR, "Must set 'extscalar' when setting 'scalar_flag' for compute {}. " + "Contact the developer.", style); + if (vector_flag && (extvector < 0) && !extlist) + error->all(FLERR, "Must set 'extvector' or 'extlist' when setting 'vector_flag' for compute {}. " + "Contact the developer.", style); + if (array_flag && (extarray < 0)) + error->all(FLERR, "Must set 'extarray' when setting 'array_flag' for compute {}. " + "Contact the developer.", style); } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_count_type.cpp b/src/compute_count_type.cpp index d430b23e11..7b1651b61c 100644 --- a/src/compute_count_type.cpp +++ b/src/compute_count_type.cpp @@ -62,24 +62,24 @@ ComputeCountType::ComputeCountType(LAMMPS *lmp, int narg, char **arg) : if (mode == ATOM) { vector_flag = 1; size_vector = atom->ntypes; - extvector = 1; + extvector = 0; } else if (mode == BOND) { scalar_flag = vector_flag = 1; size_vector = atom->nbondtypes; - extscalar = 1; - extvector = 1; + extscalar = 0; + extvector = 0; } else if (mode == ANGLE) { vector_flag = 1; size_vector = atom->nangletypes; - extvector = 1; + extvector = 0; } else if (mode == DIHEDRAL) { vector_flag = 1; size_vector = atom->ndihedraltypes; - extvector = 1; + extvector = 0; } else if (mode == IMPROPER) { vector_flag = 1; size_vector = atom->nimpropertypes; - extvector = 1; + extvector = 0; } // output vector 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 fd1d535792..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); @@ -316,6 +316,7 @@ void CreateAtoms::command(int narg, char **arg) onemol->compute_center(); ranmol = new RanMars(lmp, molseed + comm->me); + memory->create(xmol, onemol->natoms, 3, "create_atoms:xmol"); } if (style == MESH) { @@ -651,6 +652,7 @@ void CreateAtoms::command(int narg, char **arg) delete[] xstr; delete[] ystr; delete[] zstr; + if (mode == MOLECULE) memory->destroy(xmol); // for MOLECULE mode: // create special bond lists for molecular systems, @@ -714,7 +716,8 @@ void CreateAtoms::add_single() if (mode == ATOM) { atom->avec->create_atom(ntype, xone); } else { - add_molecule(xone); + get_xmol(xone); + add_molecule(); } } } @@ -732,7 +735,6 @@ void CreateAtoms::add_random() if (overlapflag) { double odist = overlap; - if (mode == MOLECULE) odist += onemol->molradius; odistsq = odist * odist; } @@ -813,25 +815,43 @@ void CreateAtoms::add_random() // check for overlap of new atom/mol with all other atoms // including prior insertions // minimum_image() needed to account for distances across PBC - // new molecule only checks its center pt against others - // odistsq is expanded for mode=MOLECULE to account for molecule size if (overlapflag) { double **x = atom->x; int nlocal = atom->nlocal; int reject = 0; - for (int i = 0; i < nlocal; i++) { - delx = xone[0] - x[i][0]; - dely = xone[1] - x[i][1]; - delz = xone[2] - x[i][2]; - domain->minimum_image(delx, dely, delz); - distsq = delx * delx + dely * dely + delz * delz; - if (distsq < odistsq) { - reject = 1; - break; + if (mode == ATOM) { + for (int i = 0; i < nlocal; i++) { + delx = xone[0] - x[i][0]; + dely = xone[1] - x[i][1]; + delz = xone[2] - x[i][2]; + domain->minimum_image(delx, dely, delz); + distsq = delx * delx + dely * dely + delz * delz; + if (distsq < odistsq) { + reject = 1; + break; + } + } + } else { + if (comm->me == 0) get_xmol(xone); + MPI_Bcast(&xmol[0][0], onemol->natoms*3, MPI_DOUBLE, 0, world); + + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < onemol->natoms; j++) { + delx = xmol[j][0] - x[i][0]; + dely = xmol[j][1] - x[i][1]; + delz = xmol[j][2] - x[i][2]; + domain->minimum_image(delx, dely, delz); + distsq = delx * delx + dely * dely + delz * delz; + if (distsq < odistsq) { + reject = 1; + break; + } + } } } + int reject_any; MPI_Allreduce(&reject, &reject_any, 1, MPI_INT, MPI_MAX, world); if (reject_any) continue; @@ -858,7 +878,11 @@ void CreateAtoms::add_random() if (mode == ATOM) { atom->avec->create_atom(ntype, xone); } else { - add_molecule(xone); + + // atomic coordinates calculated above for overlap check + + if (!overlapflag) get_xmol(xone); + add_molecule(); } } } @@ -1429,7 +1453,8 @@ void CreateAtoms::loop_lattice(int action) if (mode == ATOM) { atom->avec->create_atom(basistype[m], x); } else { - add_molecule(x); + get_xmol(x); + add_molecule(); } } else if (action == COUNT) { if (nlatt == MAXSMALLINT) nlatt_overflow = 1; @@ -1437,7 +1462,8 @@ void CreateAtoms::loop_lattice(int action) if (mode == ATOM) { atom->avec->create_atom(basistype[m], x); } else { - add_molecule(x); + get_xmol(x); + add_molecule(); } } @@ -1452,7 +1478,7 @@ void CreateAtoms::loop_lattice(int action) add a molecule with its center at center ------------------------------------------------------------------------- */ -void CreateAtoms::add_molecule(double *center) +void CreateAtoms::get_xmol(double *center) { double r[3], rotmat[3][3]; @@ -1475,22 +1501,34 @@ void CreateAtoms::add_molecule(double *center) MathExtra::quat_to_mat(quatone, rotmat); - // create atoms in molecule with atom ID = 0 and mol ID = 0 - // IDs are reset in caller after all molecules created by all procs - // pass add_molecule_atom an offset of 0 since don't know - // max tag of atoms in previous molecules at this point // onemol->quat_external is used by atom->add_moleclue_atom() onemol->quat_external = quatone; - int n, natoms = onemol->natoms; + int natoms = onemol->natoms; double xnew[3]; for (int m = 0; m < natoms; m++) { MathExtra::matvec(rotmat, onemol->dx[m], xnew); MathExtra::add3(xnew, center, xnew); - atom->avec->create_atom(ntype + onemol->type[m], xnew); - n = atom->nlocal - 1; - atom->add_molecule_atom(onemol, m, n, 0); + for (int i = 0; i < 3; i++) + xmol[m][i] = xnew[i]; + } +} + +/* ---------------------------------------------------------------------- + add a molecule with atom coordinates from xmol +------------------------------------------------------------------------- */ + +void CreateAtoms::add_molecule() +{ + // create atoms in molecule with atom ID = 0 and mol ID = 0 + // IDs are reset in caller after all molecules created by all procs + // pass add_molecule_atom an offset of 0 since don't know + // max tag of atoms in previous molecules at this point + + for (int m = 0; m < onemol->natoms; m++) { + atom->avec->create_atom(ntype + onemol->type[m], xmol[m]); + atom->add_molecule_atom(onemol, m, atom->nlocal - 1, 0); } } diff --git a/src/create_atoms.h b/src/create_atoms.h index ae6f1b9d33..f839e3f0df 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -40,7 +40,7 @@ class CreateAtoms : public Command { bigint nsubset; double subsetfrac; int *basistype; - double xone[3], quatone[4]; + double xone[3], quatone[4], **xmol; double radthresh, radscale, mesh_density; int varflag, vvar, xvar, yvar, zvar; @@ -71,7 +71,8 @@ class CreateAtoms : public Command { int add_quasirandom(const double[3][3], tagint); void add_lattice(); void loop_lattice(int); - void add_molecule(double *); + void get_xmol(double *); + void add_molecule(); int vartest(double *); // evaluate a variable with new atom position }; diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index 6e14964a35..6f887a33e6 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -22,6 +22,7 @@ #include "comm.h" #include "domain.h" #include "error.h" +#include "fix_bond_history.h" #include "force.h" #include "group.h" #include "input.h" @@ -754,6 +755,10 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr) int nlocal = daptr->atom->nlocal; + // find instances of bond history to delete data + auto histories = daptr->modify->get_fix_by_style("BOND_HISTORY"); + int n_histories = histories.size(); + // cbuf = list of N deleted atom IDs from other proc, put them in hash hash->clear(); @@ -771,6 +776,11 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr) if (hash->find(bond_atom[i][m]) != hash->end()) { bond_type[i][m] = bond_type[i][n - 1]; bond_atom[i][m] = bond_atom[i][n - 1]; + if (n_histories > 0) + for (auto &ihistory: histories) { + dynamic_cast(ihistory)->shift_history(i,m,n-1); + dynamic_cast(ihistory)->delete_history(i,n-1); + } n--; } else m++; 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 293ade6229..dfacf8f2da 100644 --- a/src/dump_atom.cpp +++ b/src/dump_atom.cpp @@ -166,11 +166,12 @@ int DumpAtom::modify_param(int narg, char **arg) } if (strcmp(arg[0],"triclinic/general") == 0) { - triclinic_general = 1; + if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); + triclinic_general = utils::logical(FLERR,arg[1],false,lmp); if (triclinic_general && !domain->triclinic_general) error->all(FLERR,"Dump_modify triclinic/general cannot be used " "if simulation box is not general triclinic"); - return 1; + return 2; } return 0; diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index fb07efd561..abdc46c55a 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; @@ -1235,6 +1364,8 @@ int DumpCustom::convert_string(int n, double *mybuf) offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]); else if (vtype[j] == Dump::STRING) offset += sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]); + else if (vtype[j] == Dump::STRING2) + offset += sprintf(&sbuf[offset],vformat[j],atom->lmap->typelabel[(int) mybuf[m]-1].c_str()); else if (vtype[j] == Dump::BIGINT) offset += sprintf(&sbuf[offset],vformat[j], static_cast (mybuf[m])); @@ -1283,6 +1414,8 @@ 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 +1456,21 @@ 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 +1485,15 @@ 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 +1520,22 @@ 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 +1547,17 @@ 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 +1578,49 @@ 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 @@ -1766,7 +1878,8 @@ int DumpCustom::modify_param(int narg, char **arg) if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); triclinic_general = utils::logical(FLERR,arg[1],false,lmp); if (triclinic_general && !domain->triclinic_general) - error->all(FLERR,"Dump_modify triclinic/general invalid b/c simulation box is not"); + error->all(FLERR,"Dump_modify triclinic/general cannot be used " + "if simulation box is not general triclinic"); return 2; } diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp index f7ab77b2bf..018fa754d7 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" @@ -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; } diff --git a/src/fix.cpp b/src/fix.cpp index 754948fdd1..8678706347 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -81,6 +81,7 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) : diam_flag = 0; scalar_flag = vector_flag = array_flag = 0; + extscalar = extvector = extarray = -1; peratom_flag = local_flag = pergrid_flag = 0; global_freq = local_freq = peratom_freq = pergrid_freq = -1; size_vector_variable = size_array_rows_variable = 0; @@ -119,13 +120,28 @@ Fix::~Fix() { if (copymode) return; - delete [] id; - delete [] style; + delete[] id; + delete[] style; memory->destroy(eatom); memory->destroy(vatom); memory->destroy(cvatom); } +/* ---------------------------------------------------------------------- */ + +void Fix::init_flags() +{ + if (scalar_flag && (extscalar < 0)) + error->all(FLERR, "Must set 'extscalar' when setting 'scalar_flag' for fix {}. " + "Contact the developer.", style); + if (vector_flag && (extvector < 0) && !extlist) + error->all(FLERR, "Must set 'extvector' or 'extlist' when setting 'vector_flag' for fix {}. " + "Contact the developer.", style); + if (array_flag && (extarray < 0)) + error->all(FLERR, "Must set 'extarray' when setting 'array_flag' for fix {}. " + "Contact the developer.", style); +} + /* ---------------------------------------------------------------------- process params common to all fixes here if unknown param, call modify_param specific to the fix @@ -133,36 +149,37 @@ Fix::~Fix() void Fix::modify_params(int narg, char **arg) { - if (narg == 0) error->all(FLERR,"Illegal fix_modify command"); + if (narg == 0) utils::missing_cmd_args(FLERR, "fix_modify", error); int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg],"dynamic/dof") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix_modify dynamic/dof", error); dynamic = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"energy") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix_modify energy", error); thermo_energy = utils::logical(FLERR,arg[iarg+1],false,lmp); if (thermo_energy && !energy_global_flag && !energy_peratom_flag) error->all(FLERR,"Fix {} {} does not support fix_modify energy command", id, style); iarg += 2; } else if (strcmp(arg[iarg],"virial") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix_modify virial", error); thermo_virial = utils::logical(FLERR,arg[iarg+1],false,lmp); if (thermo_virial && !virial_global_flag && !virial_peratom_flag) error->all(FLERR,"Fix {} {} does not support fix_modify virial command", id, style); iarg += 2; } else if (strcmp(arg[iarg],"respa") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command"); - if (!respa_level_support) error->all(FLERR,"Illegal fix_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix_modify respa", error); + if (!respa_level_support) error->all(FLERR,"Illegal fix_modify respa command"); int lvl = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (lvl < 0) error->all(FLERR,"Illegal fix_modify command"); + if (lvl < 0) error->all(FLERR,"Illegal fix_modify respa command"); respa_level = lvl-1; iarg += 2; } else { int n = modify_param(narg-iarg,&arg[iarg]); - if (n == 0) error->all(FLERR,"Illegal fix_modify command"); + if (n == 0) + error->all(FLERR,"Fix {} {} does not support fix_modify {} command", id, style, arg[iarg]); iarg += n; } } diff --git a/src/fix.h b/src/fix.h index ca0a1ef84b..594fbb51bf 100644 --- a/src/fix.h +++ b/src/fix.h @@ -145,6 +145,7 @@ class Fix : protected Pointers { virtual void post_constructor() {} virtual void init() {} + void init_flags(); virtual void init_list(int, class NeighList *) {} virtual void setup(int) {} virtual void setup_pre_exchange() {} 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_ave_histo.cpp b/src/fix_ave_histo.cpp index d676bca0b7..9b384e60fa 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -207,7 +207,8 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : if (val.val.v < 0) error->all(FLERR,"Variable name {} for {} does not exist", val.id, mycmd); // variables only produce one kind of output - if (input->variable->equalstyle(val.val.v)) kindglobal = 1; + if (input->variable->equalstyle(val.val.v) || input->variable->vectorstyle(val.val.v)) + kindglobal = 1; else if (input->variable->atomstyle(val.val.v)) kindperatom = 1; else error->all(FLERR,"{} variable {} is incompatible style", mycmd, val.id); } diff --git a/src/fix_bond_history.h b/src/fix_bond_history.h index fafcf52bd9..e19deee82f 100644 --- a/src/fix_bond_history.h +++ b/src/fix_bond_history.h @@ -44,6 +44,7 @@ class FixBondHistory : public Fix { void update_atom_value(int, int, int, double); double get_atom_value(int, int, int); + int get_ndata() const { return ndata; } // methods to reorder/delete elements of atom->bond_atom void delete_history(int, int); diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp index bb27faeaa8..135d7176e6 100644 --- a/src/fix_deform.cpp +++ b/src/fix_deform.cpp @@ -63,7 +63,7 @@ irregular(nullptr), set(nullptr) int nskip; if (utils::strmatch(style, "^deform/pressure")) { child_parameters.insert("box"); - child_styles.insert({{"pressure", 4}, {"pressure/mean", 4}, {"volume", 2}}); + child_styles.insert({{"pressure", 4}, {"pressure/mean", 4}, {"erate/rescale", 3}, {"volume", 2}}); } // set defaults diff --git a/src/fix_deform.h b/src/fix_deform.h index b133729444..c524c2fe6c 100644 --- a/src/fix_deform.h +++ b/src/fix_deform.h @@ -29,7 +29,7 @@ class FixDeform : public Fix { int remapflag; // whether x,v are remapped across PBC int dimflag[6]; // which dims are deformed - enum { NONE, FINAL, DELTA, SCALE, VEL, ERATE, TRATE, VOLUME, WIGGLE, VARIABLE, PRESSURE, PMEAN }; + enum { NONE, FINAL, DELTA, SCALE, VEL, ERATE, TRATE, VOLUME, WIGGLE, VARIABLE, PRESSURE, PMEAN, ERATERS }; enum { ONE_FROM_ONE, ONE_FROM_TWO, TWO_FROM_ONE }; FixDeform(class LAMMPS *, int, char **); diff --git a/src/fix_deposit.cpp b/src/fix_deposit.cpp index d8ea665149..d6630bcbf0 100644 --- a/src/fix_deposit.cpp +++ b/src/fix_deposit.cpp @@ -54,15 +54,16 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : if (narg < 7) error->all(FLERR,"Illegal fix deposit command"); scalar_flag = 1; + extscalar = 0; restart_global = 1; time_depend = 1; // 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"); @@ -629,7 +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_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/info.cpp b/src/info.cpp index 2b87452d72..43409fca67 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -110,12 +110,6 @@ static const int STYLES = ATOM_STYLES | INTEGRATE_STYLES | MINIMIZE_STYLES using namespace LAMMPS_NS; -// must match enumerator in variable.h -static const char *varstyles[] = { - "index", "loop", "world", "universe", "uloop", "string", "getenv", - "file", "atomfile", "format", "equal", "atom", "vector", "python", - "timer", "internal", "(unknown)"}; - static const char *mapstyles[] = { "none", "array", "hash", "yes" }; static const char *commstyles[] = { "brick", "tiled" }; @@ -1401,7 +1395,7 @@ std::string Info::get_variable_info(int num) { std::string text; int ndata = 1; text = fmt::format("Variable[{:3d}]: {:16} style = {:16} def =", num, - std::string(names[num]) + ',', std::string(varstyles[style[num]]) + ','); + std::string(names[num]) + ',', Variable::varstyles[style[num]] + ','); if (style[num] == Variable::INTERNAL) { text += fmt::format("{:.8}\n",input->variable->dvalue[num]); return text; 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 75d74f4bf8..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; @@ -1399,6 +1421,16 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name) if (strcmp(name,"special_lj") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"special_coul") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"map_style") == 0) return LAMMPS_INT; +#if defined(LAMMPS_BIGBIG) + if (strcmp(name,"map_tag_max") == 0) return LAMMPS_BIGINT; +#else + if (strcmp(name,"map_tag_max") == 0) return LAMMPS_INT; +#endif + if (strcmp(name,"sametag") == 0) return LAMMPS_INT; + if (strcmp(name,"sortfreq") == 0) return LAMMPS_INT; + if (strcmp(name,"nextsort") == 0) return LAMMPS_BIGINT; + if (strcmp(name,"q_flag") == 0) return LAMMPS_INT; if (strcmp(name,"units") == 0) return LAMMPS_STRING; @@ -1594,6 +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: @@ -1651,6 +1687,26 @@ report the "native" data type. The following tables are provided: - double - 4 - special :doc:`pair weighting factors ` for Coulomb interactions (first element is always 1.0) + * - map_style + - int + - 1 + - :doc:`atom map setting `: 0 = none, 1 = array, 2 = hash, 3 = yes + * - map_tag_max + - bigint or int + - 1 + - largest atom ID that can be mapped to a local index (bigint only with -DLAMMPS_BIGBIG) + * - sametag + - int + - nlocal+nghost + - index of next local atom with the same ID in ascending order. -1 signals end. + * - sortfreq + - int + - 1 + - frequency of atom sorting. 0 means sorting is off. + * - nextsort + - bigint + - 1 + - timestep when atoms are sorted next * - q_flag - int - 1 @@ -1831,6 +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; @@ -1846,6 +1905,12 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"q_flag") == 0) return (void *) &lmp->atom->q_flag; + if (strcmp(name,"map_style") == 0) return (void *) &lmp->atom->map_style; + if (strcmp(name,"map_tag_max") == 0) return (void *) &lmp->atom->map_tag_max; + if (strcmp(name,"sametag") == 0) return (void *) lmp->atom->sametag; + if (strcmp(name,"sortfreq") == 0) return (void *) &lmp->atom->sortfreq; + if (strcmp(name,"nextsort") == 0) return (void *) &lmp->atom->nextsort; + // global constants defined by units if (strcmp(name,"boltz") == 0) return (void *) &lmp->force->boltz; @@ -1873,6 +1938,37 @@ void *lammps_extract_global(void *handle, const char *name) /* ---------------------------------------------------------------------- */ +/** Map global atom ID to local atom index + * +\verbatim embed:rst + +.. 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 +as a void pointer so that it can use the same interface for either a +32-bit or 64-bit tagint. The size of the tagint can be determined +using :cpp:func:`lammps_extract_setting`. + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \param id void pointer to the atom ID (of data type tagint, i.e. 32-bit or 64-bit integer) + * \return local atom index or -1 if the atom is not found or no map exists + * */ + +int lammps_map_atom(void *handle, const void *id) +{ + auto lmp = (LAMMPS *) handle; + auto tag = (const tagint *) id; + if (lmp->atom->map_style > Atom::MAP_NONE) + return lmp->atom->map(*tag); + else + return -1; +} + +/* ---------------------------------------------------------------------- */ + /** Get data type of a LAMMPS per-atom property * \verbatim embed:rst @@ -2324,7 +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); @@ -2335,16 +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 @@ -2356,7 +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 @@ -2391,7 +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 10cac6741a..fa4a3bd0a5 100644 --- a/src/library.h +++ b/src/library.h @@ -162,6 +162,8 @@ int lammps_extract_setting(void *handle, const char *keyword); int lammps_extract_global_datatype(void *handle, const char *name); void *lammps_extract_global(void *handle, const char *name); +int lammps_map_atom(void *handle, const void *id); + /* ---------------------------------------------------------------------- * Library functions to read or modify per-atom data in LAMMPS * ---------------------------------------------------------------------- */ @@ -173,9 +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/min_linesearch.cpp b/src/min_linesearch.cpp index d33b7579b9..5dc3d6568b 100644 --- a/src/min_linesearch.cpp +++ b/src/min_linesearch.cpp @@ -686,7 +686,7 @@ int MinLineSearch::linemin_forcezero(double eoriginal, double &alpha) // choosing the initial alpha that we'll use // rough estimate that'll decrease energy to 1/10 - alpha_init = 0.1*fabs(eoriginal)/fdothall; + alpha_init = MAX(EPS_QUAD, 0.1*fabs(eoriginal)/fdothall); // initialize aplha to 0.0 diff --git a/src/modify.cpp b/src/modify.cpp index ba04c5969a..1a9c056027 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -188,6 +188,8 @@ void Modify::init() // since any of them may be invoked by initial thermo // do not clear out invocation times stored within a compute, // b/c some may be holdovers from previous run, like for ave fixes + // perform check whether extscalar, extvector, and extarray have been + // set when scalar_flag, vector_flag, or array_flag are true. for (i = 0; i < ncompute; i++) { compute[i]->init(); @@ -200,8 +202,13 @@ void Modify::init() // used to b/c temperature computes called fix->dof() in their init, // and fix rigid required its own init before its dof() could be called, // but computes now do their DOF in setup() + // perform check whether extscalar, extvector, and extarray have been + // set when scalar_flag, vector_flag, or array_flag are true. - for (i = 0; i < nfix; i++) fix[i]->init(); + for (i = 0; i < nfix; i++) { + fix[i]->init(); + fix[i]->init_flags(); + } // set global flag if any fix has its restart_pbc flag set 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 c5cbe0e885..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"; @@ -2384,7 +2391,7 @@ int Neighbor::check_distance() dely = x[i][1] - xhold[i][1]; delz = x[i][2] - xhold[i][2]; rsq = delx*delx + dely*dely + delz*delz; - if (rsq > deltasq) flag = 1; + if (rsq > deltasq) { flag = 1; break; } } int flagall; @@ -2976,6 +2983,14 @@ bigint Neighbor::get_nneigh_half() return nneighhalf; } +/* ---------------------------------------------------------------------- + return the pointer containing the last positions stored by the NL builder +------------------------------------------------------------------------- */ +double **Neighbor::get_xhold() +{ + return xhold; +} + /* ---------------------------------------------------------------------- add pair of atoms to bondlist array will only persist until the next neighbor build diff --git a/src/neighbor.h b/src/neighbor.h index 4807e90393..8533fe5efa 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -175,6 +175,7 @@ class Neighbor : protected Pointers { double memory_usage(); bigint last_setup_bins; // step of last neighbor::setup_bins() call + double **get_xhold(); // access the latest-computed neighbor list positions protected: int me, nprocs; 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_deprecated.cpp b/src/pair_deprecated.cpp index 298fc26fd0..2c86b252ea 100644 --- a/src/pair_deprecated.cpp +++ b/src/pair_deprecated.cpp @@ -56,6 +56,9 @@ void PairDeprecated::settings(int, char **) utils::logmesg(lmp, "\nPair style 'mesont/tpm' has been removed from LAMMPS. " "Please use pair style 'mesocnt' instead\n\n"); + } else if (utils::strmatch(my_style, "^meam/c")) { + if (lmp->comm->me == 0) + utils::logmesg(lmp, "\nPair style 'meam/c' has been renamed to 'meam'\n\n"); } error->all(FLERR, "This pair style is no longer available"); } diff --git a/src/pair_deprecated.h b/src/pair_deprecated.h index 1a705c9051..8db8b3541d 100644 --- a/src/pair_deprecated.h +++ b/src/pair_deprecated.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS // clang-format off PairStyle(DEPRECATED,PairDeprecated); +PairStyle(meam/c,PairDeprecated); PairStyle(reax,PairDeprecated); PairStyle(reax/c,PairDeprecated); PairStyle(mesont/tpm,PairDeprecated); 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/replicate.cpp b/src/replicate.cpp index b27304a2a0..15c477faa6 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -12,6 +12,12 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing authors: + Chris Knight (ANL) for bbox option + Jake Gissinger (Stevens Institute of Technology) for bond/periodic option +------------------------------------------------------------------------- */ + #include "replicate.h" #include "accelerator_kokkos.h" @@ -20,29 +26,34 @@ #include "comm.h" #include "domain.h" #include "error.h" +#include "label_map.h" #include "memory.h" #include "special.h" -#include "label_map.h" #include using namespace LAMMPS_NS; static constexpr double LB_FACTOR = 1.1; -static constexpr double EPSILON = 1.0e-6; +static constexpr double EPSILON = 1.0e-6; /* ---------------------------------------------------------------------- */ -Replicate::Replicate(LAMMPS *lmp) : Command(lmp) {} +Replicate::Replicate(LAMMPS *lmp) : Command(lmp), old(nullptr), old_x(nullptr), old_tag(nullptr) +{ + bbox_flag = 0; + bond_flag = 0; +} /* ---------------------------------------------------------------------- */ void Replicate::command(int narg, char **arg) { - int i,j,m,n; + int i,n; if (domain->box_exist == 0) error->all(FLERR,"Replicate command before simulation box is defined"); + if (narg < 3 || narg > 4) error->all(FLERR,"Illegal replicate command"); int me = comm->me; @@ -63,13 +74,27 @@ void Replicate::command(int narg, char **arg) "Please use replicate multiple times", nx, ny, nz, nrepbig); int nrep = (int) nrepbig; + allnrep[0] = nx; + allnrep[1] = ny; + allnrep[2] = nz; if (me == 0) utils::logmesg(lmp, "Replication is creating a {}x{}x{} = {} times larger system...\n", nx, ny, nz, nrep); - int bbox_flag = 0; - if (narg == 4) - if (strcmp(arg[3],"bbox") == 0) bbox_flag = 1; + // optional keywords + + int iarg = 3; + while (iarg < narg) { + if (strcmp(arg[iarg],"bbox") == 0) { + bbox_flag = 1; + iarg++; + } else if (strcmp(arg[iarg],"bond/periodic") == 0) { + bond_flag = 1; + iarg++; + } else error->all(FLERR,"Illegal replicate command"); + } + + if (bond_flag) bbox_flag = 1; // error and warning checks @@ -85,16 +110,16 @@ void Replicate::command(int narg, char **arg) } if (atom->nextra_grow || atom->nextra_restart || atom->nextra_store) - error->all(FLERR,"Cannot replicate with fixes that store atom quantities"); + error->all(FLERR,"Cannot replicate with fixes that store per-atom quantities"); // record wall time for atom replication MPI_Barrier(world); double time1 = platform::walltime(); - // maxtag = largest atom tag across all existing atoms + // maxtag = original largest atom tag across all existing atoms - tagint maxtag = 0; + maxtag = 0; if (atom->tag_enable) { for (i = 0; i < atom->nlocal; i++) maxtag = MAX(atom->tag[i],maxtag); tagint maxtag_all; @@ -104,7 +129,7 @@ void Replicate::command(int narg, char **arg) // maxmol = largest molecule tag across all existing atoms - tagint maxmol = 0; + maxmol = 0; if (atom->molecule_flag) { for (i = 0; i < atom->nlocal; i++) maxmol = MAX(atom->molecule[i],maxmol); tagint maxmol_all; @@ -112,10 +137,16 @@ void Replicate::command(int narg, char **arg) maxmol = maxmol_all; } - // check image flags maximum extent + // reset image flags to zero for bond/periodic option + + if (bond_flag) + for (i=0; inlocal; ++i) + atom->image[i] = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + + // _imagelo/hi = maximum extent of image flags in each dimension // only efficient small image flags compared to new system - int _imagelo[3], _imagehi[3]; _imagelo[0] = 0; _imagelo[1] = 0; _imagelo[2] = 0; @@ -123,7 +154,7 @@ void Replicate::command(int narg, char **arg) _imagehi[1] = 0; _imagehi[2] = 0; - if (bbox_flag) { + if (bbox_flag || bond_flag) { for (i=0; inlocal; ++i) { imageint image = atom->image[i]; @@ -145,14 +176,14 @@ void Replicate::command(int narg, char **arg) } // unmap existing atoms via image flags + // no-op for bond/periodic option for (i = 0; i < atom->nlocal; i++) domain->unmap(atom->x[i],atom->image[i]); // communication buffer for all my atom's info // max_size = largest buffer needed by any proc - // must do before new Atom class created, - // since size_restart() uses atom->nlocal + // must do before new Atom class created, since size_restart() uses atom->nlocal int max_size; int send_size = atom->avec->size_restart(); @@ -165,7 +196,7 @@ void Replicate::command(int narg, char **arg) // atom = new replicated atom class // also set atomKK for Kokkos version of Atom class - Atom *old = atom; + old = atom; atomKK = nullptr; if (lmp->kokkos) atom = atomKK = new AtomKokkos(lmp); else atom = new Atom(lmp); @@ -204,7 +235,7 @@ void Replicate::command(int narg, char **arg) nrep*old->nimpropers < 0 || nrep*old->nimpropers >= MAXBIGINT) error->all(FLERR,"Replicated system is too big"); - // assign atom and topology counts in new class from old one + // assign atom and topology counts in new Atom class from old Atom class atom->natoms = old->natoms * nrep; atom->nbonds = old->nbonds * nrep; @@ -246,14 +277,18 @@ void Replicate::command(int narg, char **arg) // store old simulation box int triclinic = domain->triclinic; - double old_xprd = domain->xprd; - double old_yprd = domain->yprd; - double old_zprd = domain->zprd; - double old_xy = domain->xy; - double old_xz = domain->xz; - double old_yz = domain->yz; + old_xprd = domain->xprd; + old_yprd = domain->yprd; + old_zprd = domain->zprd; + for (i = 0; i < 3; i++) { + old_prd_half[i] = domain->prd_half[i]; + old_center[i] = 0.5*(domain->boxlo[i]+domain->boxhi[i]); + } + old_xy = domain->xy; + old_xz = domain->xz; + old_yz = domain->yz; - // setup new simulation box + // define new simulation box domain->boxhi[0] = domain->boxlo[0] + nx*old_xprd; domain->boxhi[1] = domain->boxlo[1] + ny*old_yprd; @@ -264,15 +299,14 @@ void Replicate::command(int narg, char **arg) domain->yz *= nz; } - // new problem setup using new box boundaries + // setup of new system using new atom counts and new box boundaries + // allocate atom arrays to size N, rounded up by AtomVec->DELTA if (nprocs == 1) n = static_cast (atom->natoms); else n = static_cast (LB_FACTOR * atom->natoms / nprocs); atom->allocate_type_arrays(); - // allocate atom arrays to size N, rounded up by AtomVec->DELTA - bigint nbig = n; nbig = atom->avec->roundup(nbig); n = static_cast (nbig); @@ -346,420 +380,13 @@ void Replicate::command(int narg, char **arg) } } - // loop over all procs - // if this iteration of loop is me: - // pack my unmapped atom data into buf - // bcast it to all other procs - // performs 3d replicate loop with while loop over atoms in buf - // x = new replicated position, remapped into simulation box - // unpack atom into new atom class from buf if I own it - // adjust tag, mol #, coord, topology info as needed + // use one of two algorithms for replication - AtomVec *old_avec = old->avec; - AtomVec *avec = atom->avec; - - int ix,iy,iz; - tagint atom_offset,mol_offset; - imageint image; - double x[3],lamda[3]; - double *coord; - int tag_enable = atom->tag_enable; - - if (bbox_flag) { - - // allgather size of buf on each proc - - n = 0; - for (i = 0; i < old->nlocal; i++) n += old_avec->pack_restart(i,&buf[n]); - - int * size_buf_rnk; - memory->create(size_buf_rnk, nprocs, "replicate:size_buf_rnk"); - - MPI_Allgather(&n, 1, MPI_INT, size_buf_rnk, 1, MPI_INT, world); - - // size of buf_all - - int size_buf_all = 0; - MPI_Allreduce(&n, &size_buf_all, 1, MPI_INT, MPI_SUM, world); - - if (me == 0) { - auto mesg = fmt::format(" bounding box image = ({} {} {}) " - "to ({} {} {})\n", - _imagelo[0],_imagelo[1],_imagelo[2], - _imagehi[0],_imagehi[1],_imagehi[2]); - mesg += fmt::format(" bounding box extra memory = {:.2f} MB\n", - (double)size_buf_all*sizeof(double)/1024/1024); - utils::logmesg(lmp,mesg); - } - - // rnk offsets - - int *disp_buf_rnk; - memory->create(disp_buf_rnk, nprocs, "replicate:disp_buf_rnk"); - disp_buf_rnk[0] = 0; - for (i = 1; i < nprocs; i++) - disp_buf_rnk[i] = disp_buf_rnk[i-1] + size_buf_rnk[i-1]; - - // allgather buf_all - - double * buf_all; - memory->create(buf_all, size_buf_all, "replicate:buf_all"); - - MPI_Allgatherv(buf,n,MPI_DOUBLE,buf_all,size_buf_rnk,disp_buf_rnk, - MPI_DOUBLE,world); - - // bounding box of original unwrapped system - - double _orig_lo[3], _orig_hi[3]; - if (triclinic) { - _orig_lo[0] = domain->boxlo[0] + - _imagelo[0] * old_xprd + _imagelo[1] * old_xy + _imagelo[2] * old_xz; - _orig_lo[1] = domain->boxlo[1] + - _imagelo[1] * old_yprd + _imagelo[2] * old_yz; - _orig_lo[2] = domain->boxlo[2] + _imagelo[2] * old_zprd; - - _orig_hi[0] = domain->boxlo[0] + - (_imagehi[0]+1) * old_xprd + - (_imagehi[1]+1) * old_xy + (_imagehi[2]+1) * old_xz; - _orig_hi[1] = domain->boxlo[1] + - (_imagehi[1]+1) * old_yprd + (_imagehi[2]+1) * old_yz; - _orig_hi[2] = domain->boxlo[2] + (_imagehi[2]+1) * old_zprd; - } else { - _orig_lo[0] = domain->boxlo[0] + _imagelo[0] * old_xprd; - _orig_lo[1] = domain->boxlo[1] + _imagelo[1] * old_yprd; - _orig_lo[2] = domain->boxlo[2] + _imagelo[2] * old_zprd; - - _orig_hi[0] = domain->boxlo[0] + (_imagehi[0]+1) * old_xprd; - _orig_hi[1] = domain->boxlo[1] + (_imagehi[1]+1) * old_yprd; - _orig_hi[2] = domain->boxlo[2] + (_imagehi[2]+1) * old_zprd; - } - - double _lo[3], _hi[3]; - - int num_replicas_added = 0; - - for (ix = 0; ix < nx; ix++) { - for (iy = 0; iy < ny; iy++) { - for (iz = 0; iz < nz; iz++) { - - // domain->remap() overwrites coordinates, so always recompute here - - if (triclinic) { - _lo[0] = _orig_lo[0] + ix * old_xprd + iy * old_xy + iz * old_xz; - _hi[0] = _orig_hi[0] + ix * old_xprd + iy * old_xy + iz * old_xz; - - _lo[1] = _orig_lo[1] + iy * old_yprd + iz * old_yz; - _hi[1] = _orig_hi[1] + iy * old_yprd + iz * old_yz; - - _lo[2] = _orig_lo[2] + iz * old_zprd; - _hi[2] = _orig_hi[2] + iz * old_zprd; - } else { - _lo[0] = _orig_lo[0] + ix * old_xprd; - _hi[0] = _orig_hi[0] + ix * old_xprd; - - _lo[1] = _orig_lo[1] + iy * old_yprd; - _hi[1] = _orig_hi[1] + iy * old_yprd; - - _lo[2] = _orig_lo[2] + iz * old_zprd; - _hi[2] = _orig_hi[2] + iz * old_zprd; - } - - // test if bounding box of shifted replica overlaps sub-domain of proc - // if not, then skip testing atoms - - int xoverlap = 1; - int yoverlap = 1; - int zoverlap = 1; - if (triclinic) { - double _llo[3]; - domain->x2lamda(_lo,_llo); - double _lhi[3]; - domain->x2lamda(_hi,_lhi); - - if (_llo[0] > (subhi[0] - EPSILON) - || _lhi[0] < (sublo[0] + EPSILON) ) xoverlap = 0; - if (_llo[1] > (subhi[1] - EPSILON) - || _lhi[1] < (sublo[1] + EPSILON) ) yoverlap = 0; - if (_llo[2] > (subhi[2] - EPSILON) - || _lhi[2] < (sublo[2] + EPSILON) ) zoverlap = 0; - } else { - if (_lo[0] > (subhi[0] - EPSILON) - || _hi[0] < (sublo[0] + EPSILON) ) xoverlap = 0; - if (_lo[1] > (subhi[1] - EPSILON) - || _hi[1] < (sublo[1] + EPSILON) ) yoverlap = 0; - if (_lo[2] > (subhi[2] - EPSILON) - || _hi[2] < (sublo[2] + EPSILON) ) zoverlap = 0; - } - - int overlap = 0; - if (xoverlap && yoverlap && zoverlap) overlap = 1; - - // if no overlap, test if bounding box wrapped back into new system - - if (!overlap) { - - // wrap back into cell - - imageint imagelo = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - domain->remap(&(_lo[0]), imagelo); - int xboxlo = (imagelo & IMGMASK) - IMGMAX; - int yboxlo = (imagelo >> IMGBITS & IMGMASK) - IMGMAX; - int zboxlo = (imagelo >> IMG2BITS) - IMGMAX; - - imageint imagehi = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - domain->remap(&(_hi[0]), imagehi); - int xboxhi = (imagehi & IMGMASK) - IMGMAX; - int yboxhi = (imagehi >> IMGBITS & IMGMASK) - IMGMAX; - int zboxhi = (imagehi >> IMG2BITS) - IMGMAX; - - if (triclinic) { - double _llo[3]; - _llo[0] = _lo[0]; _llo[1] = _lo[1]; _llo[2] = _lo[2]; - domain->x2lamda(_llo,_lo); - - double _lhi[3]; - _lhi[0] = _hi[0]; _lhi[1] = _hi[1]; _lhi[2] = _hi[2]; - domain->x2lamda(_lhi,_hi); - } - - // test all fragments for any overlap; ok to include false positives - - int _xoverlap1 = 0; - int _xoverlap2 = 0; - if (!xoverlap) { - if (xboxlo < 0) { - _xoverlap1 = 1; - if (_lo[0] > (subhi[0] - EPSILON)) _xoverlap1 = 0; - } - - if (xboxhi > 0) { - _xoverlap2 = 1; - if (_hi[0] < (sublo[0] + EPSILON)) _xoverlap2 = 0; - } - - if (_xoverlap1 || _xoverlap2) xoverlap = 1; - } - - int _yoverlap1 = 0; - int _yoverlap2 = 0; - if (!yoverlap) { - if (yboxlo < 0) { - _yoverlap1 = 1; - if (_lo[1] > (subhi[1] - EPSILON)) _yoverlap1 = 0; - } - - if (yboxhi > 0) { - _yoverlap2 = 1; - if (_hi[1] < (sublo[1] + EPSILON)) _yoverlap2 = 0; - } - - if (_yoverlap1 || _yoverlap2) yoverlap = 1; - } - - - int _zoverlap1 = 0; - int _zoverlap2 = 0; - if (!zoverlap) { - if (zboxlo < 0) { - _zoverlap1 = 1; - if (_lo[2] > (subhi[2] - EPSILON)) _zoverlap1 = 0; - } - - if (zboxhi > 0) { - _zoverlap2 = 1; - if (_hi[2] < (sublo[2] + EPSILON)) _zoverlap2 = 0; - } - - if (_zoverlap1 || _zoverlap2) zoverlap = 1; - } - - // does either fragment overlap w/ sub-domain - - if (xoverlap && yoverlap && zoverlap) overlap = 1; - } - - // while loop over one proc's atom list - - if (overlap) { - num_replicas_added++; - - m = 0; - while (m < size_buf_all) { - image = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - if (triclinic == 0) { - x[0] = buf_all[m+1] + ix*old_xprd; - x[1] = buf_all[m+2] + iy*old_yprd; - x[2] = buf_all[m+3] + iz*old_zprd; - } else { - x[0] = buf_all[m+1] + ix*old_xprd + iy*old_xy + iz*old_xz; - x[1] = buf_all[m+2] + iy*old_yprd + iz*old_yz; - x[2] = buf_all[m+3] + iz*old_zprd; - } - domain->remap(x,image); - if (triclinic) { - domain->x2lamda(x,lamda); - coord = lamda; - } else coord = x; - - if (coord[0] >= sublo[0] && coord[0] < subhi[0] && - coord[1] >= sublo[1] && coord[1] < subhi[1] && - coord[2] >= sublo[2] && coord[2] < subhi[2]) { - - m += avec->unpack_restart(&buf_all[m]); - - i = atom->nlocal - 1; - if (tag_enable) - atom_offset = iz*ny*nx*maxtag + iy*nx*maxtag + ix*maxtag; - else atom_offset = 0; - mol_offset = iz*ny*nx*maxmol + iy*nx*maxmol + ix*maxmol; - - atom->x[i][0] = x[0]; - atom->x[i][1] = x[1]; - atom->x[i][2] = x[2]; - - atom->tag[i] += atom_offset; - atom->image[i] = image; - - if (atom->molecular != Atom::ATOMIC) { - if (atom->molecule[i] > 0) - atom->molecule[i] += mol_offset; - if (atom->molecular == Atom::MOLECULAR) { - if (atom->avec->bonds_allow) - for (j = 0; j < atom->num_bond[i]; j++) - atom->bond_atom[i][j] += atom_offset; - if (atom->avec->angles_allow) - for (j = 0; j < atom->num_angle[i]; j++) { - atom->angle_atom1[i][j] += atom_offset; - atom->angle_atom2[i][j] += atom_offset; - atom->angle_atom3[i][j] += atom_offset; - } - if (atom->avec->dihedrals_allow) - for (j = 0; j < atom->num_dihedral[i]; j++) { - atom->dihedral_atom1[i][j] += atom_offset; - atom->dihedral_atom2[i][j] += atom_offset; - atom->dihedral_atom3[i][j] += atom_offset; - atom->dihedral_atom4[i][j] += atom_offset; - } - if (atom->avec->impropers_allow) - for (j = 0; j < atom->num_improper[i]; j++) { - atom->improper_atom1[i][j] += atom_offset; - atom->improper_atom2[i][j] += atom_offset; - atom->improper_atom3[i][j] += atom_offset; - atom->improper_atom4[i][j] += atom_offset; - } - } - } - } else m += static_cast (buf_all[m]); - } - } // if (overlap) - - } - } - } - - memory->destroy(size_buf_rnk); - memory->destroy(disp_buf_rnk); - memory->destroy(buf_all); - - int sum = 0; - MPI_Reduce(&num_replicas_added, &sum, 1, MPI_INT, MPI_SUM, 0, world); - double avg = (double) sum / nprocs; - if (me == 0) - utils::logmesg(lmp," average # of replicas added to proc = {:.2f} out " - "of {} ({:.2f}%)\n",avg,nx*ny*nz,avg/(nx*ny*nz)*100.0); + if (!bbox_flag) { + replicate_by_proc(nx,ny,nz,sublo,subhi,buf); } else { - - for (int iproc = 0; iproc < nprocs; iproc++) { - if (me == iproc) { - n = 0; - for (i = 0; i < old->nlocal; i++) n += old_avec->pack_restart(i,&buf[n]); - } - MPI_Bcast(&n,1,MPI_INT,iproc,world); - MPI_Bcast(buf,n,MPI_DOUBLE,iproc,world); - - for (ix = 0; ix < nx; ix++) { - for (iy = 0; iy < ny; iy++) { - for (iz = 0; iz < nz; iz++) { - - // while loop over one proc's atom list - - m = 0; - while (m < n) { - image = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - if (triclinic == 0) { - x[0] = buf[m+1] + ix*old_xprd; - x[1] = buf[m+2] + iy*old_yprd; - x[2] = buf[m+3] + iz*old_zprd; - } else { - x[0] = buf[m+1] + ix*old_xprd + iy*old_xy + iz*old_xz; - x[1] = buf[m+2] + iy*old_yprd + iz*old_yz; - x[2] = buf[m+3] + iz*old_zprd; - } - domain->remap(x,image); - if (triclinic) { - domain->x2lamda(x,lamda); - coord = lamda; - } else coord = x; - - if (coord[0] >= sublo[0] && coord[0] < subhi[0] && - coord[1] >= sublo[1] && coord[1] < subhi[1] && - coord[2] >= sublo[2] && coord[2] < subhi[2]) { - - m += avec->unpack_restart(&buf[m]); - - i = atom->nlocal - 1; - if (tag_enable) - atom_offset = iz*ny*nx*maxtag + iy*nx*maxtag + ix*maxtag; - else atom_offset = 0; - mol_offset = iz*ny*nx*maxmol + iy*nx*maxmol + ix*maxmol; - - atom->x[i][0] = x[0]; - atom->x[i][1] = x[1]; - atom->x[i][2] = x[2]; - - atom->tag[i] += atom_offset; - atom->image[i] = image; - - if (atom->molecular != Atom::ATOMIC) { - if (atom->molecule[i] > 0) - atom->molecule[i] += mol_offset; - if (atom->molecular == Atom::MOLECULAR) { - if (atom->avec->bonds_allow) - for (j = 0; j < atom->num_bond[i]; j++) - atom->bond_atom[i][j] += atom_offset; - if (atom->avec->angles_allow) - for (j = 0; j < atom->num_angle[i]; j++) { - atom->angle_atom1[i][j] += atom_offset; - atom->angle_atom2[i][j] += atom_offset; - atom->angle_atom3[i][j] += atom_offset; - } - if (atom->avec->dihedrals_allow) - for (j = 0; j < atom->num_dihedral[i]; j++) { - atom->dihedral_atom1[i][j] += atom_offset; - atom->dihedral_atom2[i][j] += atom_offset; - atom->dihedral_atom3[i][j] += atom_offset; - atom->dihedral_atom4[i][j] += atom_offset; - } - if (atom->avec->impropers_allow) - for (j = 0; j < atom->num_improper[i]; j++) { - atom->improper_atom1[i][j] += atom_offset; - atom->improper_atom2[i][j] += atom_offset; - atom->improper_atom3[i][j] += atom_offset; - atom->improper_atom4[i][j] += atom_offset; - } - } - } - } else m += static_cast (buf[m]); - } - } - } - } - } - } // if (bbox_flag) + replicate_by_bbox(nx,ny,nz,sublo,subhi,buf); + } // free communication buffer and old atom class @@ -821,3 +448,533 @@ void Replicate::command(int narg, char **arg) if (me == 0) utils::logmesg(lmp," replicate CPU = {:.3f} seconds\n",platform::walltime()-time1); } + +/* ---------------------------------------------------------------------- + simple replication algorithm, suitable for small proc count + loop over procs, then over replication factors + check each atom to see if in my subdomain +------------------------------------------------------------------------- */ + +void Replicate::replicate_by_proc(int nx, int ny, int nz, + double *sublo, double *subhi, double *buf) +{ + int i,j,m,n; + int ix,iy,iz; + + int me = comm->me; + int nprocs = comm->nprocs; + int triclinic = domain->triclinic; + int tag_enable = atom->tag_enable; + + AtomVec *old_avec = old->avec; + AtomVec *avec = atom->avec; + + tagint atom_offset,mol_offset; + imageint image; + double x[3],lamda[3]; + double *coord; + + // loop over all procs + // if this iteration of loop is me: + // pack my unmapped atom data into buf + // bcast it to all other procs + + for (int iproc = 0; iproc < nprocs; iproc++) { + if (me == iproc) { + n = 0; + for (i = 0; i < old->nlocal; i++) n += old_avec->pack_restart(i,&buf[n]); + } + MPI_Bcast(&n,1,MPI_INT,iproc,world); + MPI_Bcast(buf,n,MPI_DOUBLE,iproc,world); + + for (ix = 0; ix < nx; ix++) { + for (iy = 0; iy < ny; iy++) { + for (iz = 0; iz < nz; iz++) { + + // while loop over one proc's atom list + // x = new replicated position, remapped into new simulation box + // if atom is within my new subdomain, unpack it into new atom class + // adjust tag, mol #, coord, topology info as needed + + m = 0; + while (m < n) { + image = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + if (triclinic == 0) { + x[0] = buf[m+1] + ix*old_xprd; + x[1] = buf[m+2] + iy*old_yprd; + x[2] = buf[m+3] + iz*old_zprd; + } else { + x[0] = buf[m+1] + ix*old_xprd + iy*old_xy + iz*old_xz; + x[1] = buf[m+2] + iy*old_yprd + iz*old_yz; + x[2] = buf[m+3] + iz*old_zprd; + } + domain->remap(x,image); + if (triclinic) { + domain->x2lamda(x,lamda); + coord = lamda; + } else coord = x; + + if (coord[0] >= sublo[0] && coord[0] < subhi[0] && + coord[1] >= sublo[1] && coord[1] < subhi[1] && + coord[2] >= sublo[2] && coord[2] < subhi[2]) { + + m += avec->unpack_restart(&buf[m]); + + i = atom->nlocal - 1; + if (tag_enable) atom_offset = iz*ny*nx*maxtag + iy*nx*maxtag + ix*maxtag; + else atom_offset = 0; + mol_offset = iz*ny*nx*maxmol + iy*nx*maxmol + ix*maxmol; + + atom->x[i][0] = x[0]; + atom->x[i][1] = x[1]; + atom->x[i][2] = x[2]; + + atom->tag[i] += atom_offset; + atom->image[i] = image; + + if (atom->molecular != Atom::ATOMIC) { + if (atom->molecule[i] > 0) + atom->molecule[i] += mol_offset; + if (atom->molecular == Atom::MOLECULAR) { + if (atom->avec->bonds_allow) + for (j = 0; j < atom->num_bond[i]; j++) + atom->bond_atom[i][j] += atom_offset; + if (atom->avec->angles_allow) + for (j = 0; j < atom->num_angle[i]; j++) { + atom->angle_atom1[i][j] += atom_offset; + atom->angle_atom2[i][j] += atom_offset; + atom->angle_atom3[i][j] += atom_offset; + } + if (atom->avec->dihedrals_allow) + for (j = 0; j < atom->num_dihedral[i]; j++) { + atom->dihedral_atom1[i][j] += atom_offset; + atom->dihedral_atom2[i][j] += atom_offset; + atom->dihedral_atom3[i][j] += atom_offset; + atom->dihedral_atom4[i][j] += atom_offset; + } + if (atom->avec->impropers_allow) + for (j = 0; j < atom->num_improper[i]; j++) { + atom->improper_atom1[i][j] += atom_offset; + atom->improper_atom2[i][j] += atom_offset; + atom->improper_atom3[i][j] += atom_offset; + atom->improper_atom4[i][j] += atom_offset; + } + } + } + } else m += static_cast (buf[m]); + } + } + } + } + } +} + +/* ---------------------------------------------------------------------- + more complex replication algorithm + uses bounding box of each proc's subdomain to avoid checking individual atoms + faster for large processor counts + required for bond/periodic option +------------------------------------------------------------------------- */ + +void Replicate::replicate_by_bbox(int nx, int ny, int nz, + double *sublo, double *subhi, double *buf) +{ + int i,j,m,n; + int ix,iy,iz; + + int me = comm->me; + int nprocs = comm->nprocs; + int triclinic = domain->triclinic; + int tag_enable = atom->tag_enable; + + AtomVec *old_avec = old->avec; + AtomVec *avec = atom->avec; + + tagint atom_offset,mol_offset,atom0tag; + imageint image; + double x[3],lamda[3]; + double *coord; + + // allgather size of buf on each proc + + n = 0; + for (i = 0; i < old->nlocal; i++) n += old_avec->pack_restart(i,&buf[n]); + + int * size_buf_rnk; + memory->create(size_buf_rnk, nprocs, "replicate:size_buf_rnk"); + + MPI_Allgather(&n, 1, MPI_INT, size_buf_rnk, 1, MPI_INT, world); + + // size of buf_all + + int size_buf_all = 0; + MPI_Allreduce(&n, &size_buf_all, 1, MPI_INT, MPI_SUM, world); + + if (me == 0) { + auto mesg = fmt::format(" bounding box image = ({} {} {}) " + "to ({} {} {})\n", + _imagelo[0],_imagelo[1],_imagelo[2], + _imagehi[0],_imagehi[1],_imagehi[2]); + mesg += fmt::format(" bounding box extra memory = {:.2f} MB\n", + (double)size_buf_all*sizeof(double)/1024/1024); + utils::logmesg(lmp,mesg); + } + + // rnk offsets + + int *disp_buf_rnk; + memory->create(disp_buf_rnk, nprocs, "replicate:disp_buf_rnk"); + disp_buf_rnk[0] = 0; + for (i = 1; i < nprocs; i++) + disp_buf_rnk[i] = disp_buf_rnk[i-1] + size_buf_rnk[i-1]; + + // allgather buf_all + + double *buf_all; + memory->create(buf_all, size_buf_all, "replicate:buf_all"); + + MPI_Allgatherv(buf,n,MPI_DOUBLE,buf_all,size_buf_rnk,disp_buf_rnk, + MPI_DOUBLE,world); + + // bounding box of original unwrapped system + + double _orig_lo[3], _orig_hi[3]; + if (triclinic) { + _orig_lo[0] = domain->boxlo[0] + + _imagelo[0] * old_xprd + _imagelo[1] * old_xy + _imagelo[2] * old_xz; + _orig_lo[1] = domain->boxlo[1] + + _imagelo[1] * old_yprd + _imagelo[2] * old_yz; + _orig_lo[2] = domain->boxlo[2] + _imagelo[2] * old_zprd; + + _orig_hi[0] = domain->boxlo[0] + + (_imagehi[0]+1) * old_xprd + + (_imagehi[1]+1) * old_xy + (_imagehi[2]+1) * old_xz; + _orig_hi[1] = domain->boxlo[1] + + (_imagehi[1]+1) * old_yprd + (_imagehi[2]+1) * old_yz; + _orig_hi[2] = domain->boxlo[2] + (_imagehi[2]+1) * old_zprd; + } else { + _orig_lo[0] = domain->boxlo[0] + _imagelo[0] * old_xprd; + _orig_lo[1] = domain->boxlo[1] + _imagelo[1] * old_yprd; + _orig_lo[2] = domain->boxlo[2] + _imagelo[2] * old_zprd; + + _orig_hi[0] = domain->boxlo[0] + (_imagehi[0]+1) * old_xprd; + _orig_hi[1] = domain->boxlo[1] + (_imagehi[1]+1) * old_yprd; + _orig_hi[2] = domain->boxlo[2] + (_imagehi[2]+1) * old_zprd; + } + + double _lo[3], _hi[3]; + + int num_replicas_added = 0; + + // if bond/periodic option + // store old_x and old_tag for the entire original system + + if (bond_flag) { + memory->create(old_x,old->natoms,3,"replicate:old_x"); + memory->create(old_tag,old->natoms,"replicate:old_tag"); + + i = m = 0; + while (m < size_buf_all) { + old_x[i][0] = buf_all[m+1]; + old_x[i][1] = buf_all[m+2]; + old_x[i][2] = buf_all[m+3]; + old_tag[i] = (tagint) ubuf(buf_all[m+4]).i; + old_map.insert({old_tag[i],i}); + m += static_cast (buf_all[m]); + i++; + } + } + + // replication loop + + for (ix = 0; ix < nx; ix++) { + for (iy = 0; iy < ny; iy++) { + for (iz = 0; iz < nz; iz++) { + + thisrep[0] = ix; + thisrep[1] = iy; + thisrep[2] = iz; + + // domain->remap() overwrites coordinates, so always recompute here + + if (triclinic) { + _lo[0] = _orig_lo[0] + ix * old_xprd + iy * old_xy + iz * old_xz; + _hi[0] = _orig_hi[0] + ix * old_xprd + iy * old_xy + iz * old_xz; + + _lo[1] = _orig_lo[1] + iy * old_yprd + iz * old_yz; + _hi[1] = _orig_hi[1] + iy * old_yprd + iz * old_yz; + + _lo[2] = _orig_lo[2] + iz * old_zprd; + _hi[2] = _orig_hi[2] + iz * old_zprd; + } else { + _lo[0] = _orig_lo[0] + ix * old_xprd; + _hi[0] = _orig_hi[0] + ix * old_xprd; + + _lo[1] = _orig_lo[1] + iy * old_yprd; + _hi[1] = _orig_hi[1] + iy * old_yprd; + + _lo[2] = _orig_lo[2] + iz * old_zprd; + _hi[2] = _orig_hi[2] + iz * old_zprd; + } + + // test if bounding box of shifted replica overlaps sub-domain of proc + // if not, then can skip testing of any individual atoms + + int xoverlap = 1; + int yoverlap = 1; + int zoverlap = 1; + if (triclinic) { + double _llo[3]; + domain->x2lamda(_lo,_llo); + double _lhi[3]; + domain->x2lamda(_hi,_lhi); + + if (_llo[0] > (subhi[0] - EPSILON) + || _lhi[0] < (sublo[0] + EPSILON) ) xoverlap = 0; + if (_llo[1] > (subhi[1] - EPSILON) + || _lhi[1] < (sublo[1] + EPSILON) ) yoverlap = 0; + if (_llo[2] > (subhi[2] - EPSILON) + || _lhi[2] < (sublo[2] + EPSILON) ) zoverlap = 0; + } else { + if (_lo[0] > (subhi[0] - EPSILON) + || _hi[0] < (sublo[0] + EPSILON) ) xoverlap = 0; + if (_lo[1] > (subhi[1] - EPSILON) + || _hi[1] < (sublo[1] + EPSILON) ) yoverlap = 0; + if (_lo[2] > (subhi[2] - EPSILON) + || _hi[2] < (sublo[2] + EPSILON) ) zoverlap = 0; + } + + int overlap = 0; + if (xoverlap && yoverlap && zoverlap) overlap = 1; + + // if no overlap, test if bounding box wrapped back into new system + + if (!overlap) { + + // wrap back into cell + + imageint imagelo = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + domain->remap(&(_lo[0]), imagelo); + int xboxlo = (imagelo & IMGMASK) - IMGMAX; + int yboxlo = (imagelo >> IMGBITS & IMGMASK) - IMGMAX; + int zboxlo = (imagelo >> IMG2BITS) - IMGMAX; + + imageint imagehi = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + domain->remap(&(_hi[0]), imagehi); + int xboxhi = (imagehi & IMGMASK) - IMGMAX; + int yboxhi = (imagehi >> IMGBITS & IMGMASK) - IMGMAX; + int zboxhi = (imagehi >> IMG2BITS) - IMGMAX; + + if (triclinic) { + double _llo[3]; + _llo[0] = _lo[0]; _llo[1] = _lo[1]; _llo[2] = _lo[2]; + domain->x2lamda(_llo,_lo); + + double _lhi[3]; + _lhi[0] = _hi[0]; _lhi[1] = _hi[1]; _lhi[2] = _hi[2]; + domain->x2lamda(_lhi,_hi); + } + + // test all fragments for any overlap; ok to include false positives + + int _xoverlap1 = 0; + int _xoverlap2 = 0; + if (!xoverlap) { + if (xboxlo < 0) { + _xoverlap1 = 1; + if (_lo[0] > (subhi[0] - EPSILON)) _xoverlap1 = 0; + } + + if (xboxhi > 0) { + _xoverlap2 = 1; + if (_hi[0] < (sublo[0] + EPSILON)) _xoverlap2 = 0; + } + + if (_xoverlap1 || _xoverlap2) xoverlap = 1; + } + + int _yoverlap1 = 0; + int _yoverlap2 = 0; + if (!yoverlap) { + if (yboxlo < 0) { + _yoverlap1 = 1; + if (_lo[1] > (subhi[1] - EPSILON)) _yoverlap1 = 0; + } + + if (yboxhi > 0) { + _yoverlap2 = 1; + if (_hi[1] < (sublo[1] + EPSILON)) _yoverlap2 = 0; + } + + if (_yoverlap1 || _yoverlap2) yoverlap = 1; + } + + + int _zoverlap1 = 0; + int _zoverlap2 = 0; + if (!zoverlap) { + if (zboxlo < 0) { + _zoverlap1 = 1; + if (_lo[2] > (subhi[2] - EPSILON)) _zoverlap1 = 0; + } + + if (zboxhi > 0) { + _zoverlap2 = 1; + if (_hi[2] < (sublo[2] + EPSILON)) _zoverlap2 = 0; + } + + if (_zoverlap1 || _zoverlap2) zoverlap = 1; + } + + // does either fragment overlap w/ sub-domain + + if (xoverlap && yoverlap && zoverlap) overlap = 1; + } + + // while loop over one proc's atom list + + if (overlap) { + num_replicas_added++; + + m = 0; + while (m < size_buf_all) { + image = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + if (triclinic == 0) { + x[0] = buf_all[m+1] + ix*old_xprd; + x[1] = buf_all[m+2] + iy*old_yprd; + x[2] = buf_all[m+3] + iz*old_zprd; + } else { + x[0] = buf_all[m+1] + ix*old_xprd + iy*old_xy + iz*old_xz; + x[1] = buf_all[m+2] + iy*old_yprd + iz*old_yz; + x[2] = buf_all[m+3] + iz*old_zprd; + } + domain->remap(x,image); + if (triclinic) { + domain->x2lamda(x,lamda); + coord = lamda; + } else coord = x; + + if (coord[0] >= sublo[0] && coord[0] < subhi[0] && + coord[1] >= sublo[1] && coord[1] < subhi[1] && + coord[2] >= sublo[2] && coord[2] < subhi[2]) { + + m += avec->unpack_restart(&buf_all[m]); + + i = atom->nlocal - 1; + if (tag_enable) + atom_offset = iz*ny*nx*maxtag + iy*nx*maxtag + ix*maxtag; + else atom_offset = 0; + mol_offset = iz*ny*nx*maxmol + iy*nx*maxmol + ix*maxmol; + + atom->x[i][0] = x[0]; + atom->x[i][1] = x[1]; + atom->x[i][2] = x[2]; + + atom0tag = atom->tag[i]; + atom->tag[i] += atom_offset; + atom->image[i] = image; + + if (atom->molecular != Atom::ATOMIC) { + if (atom->molecule[i] > 0) + atom->molecule[i] += mol_offset; + if (atom->molecular == Atom::MOLECULAR) { + if (atom->avec->bonds_allow) + for (j = 0; j < atom->num_bond[i]; j++) { + if (bond_flag) + newtag(atom0tag,atom->bond_atom[i][j]); + else atom->bond_atom[i][j] += atom_offset; + } + if (atom->avec->angles_allow) + for (j = 0; j < atom->num_angle[i]; j++) { + if (bond_flag) { + newtag(atom0tag,atom->angle_atom1[i][j]); + newtag(atom0tag,atom->angle_atom2[i][j]); + newtag(atom0tag,atom->angle_atom3[i][j]); + } else { + atom->angle_atom1[i][j] += atom_offset; + atom->angle_atom2[i][j] += atom_offset; + atom->angle_atom3[i][j] += atom_offset; + } + } + if (atom->avec->dihedrals_allow) + for (j = 0; j < atom->num_dihedral[i]; j++) { + if (bond_flag) { + newtag(atom0tag,atom->dihedral_atom1[i][j]); + newtag(atom0tag,atom->dihedral_atom2[i][j]); + newtag(atom0tag,atom->dihedral_atom3[i][j]); + newtag(atom0tag,atom->dihedral_atom4[i][j]); + } else { + atom->dihedral_atom1[i][j] += atom_offset; + atom->dihedral_atom2[i][j] += atom_offset; + atom->dihedral_atom3[i][j] += atom_offset; + atom->dihedral_atom4[i][j] += atom_offset; + } + } + if (atom->avec->impropers_allow) + for (j = 0; j < atom->num_improper[i]; j++) { + if (bond_flag) { + newtag(atom0tag,atom->improper_atom1[i][j]); + newtag(atom0tag,atom->improper_atom2[i][j]); + newtag(atom0tag,atom->improper_atom3[i][j]); + newtag(atom0tag,atom->improper_atom4[i][j]); + } else { + atom->improper_atom1[i][j] += atom_offset; + atom->improper_atom2[i][j] += atom_offset; + atom->improper_atom3[i][j] += atom_offset; + atom->improper_atom4[i][j] += atom_offset; + } + } + } + } + } else m += static_cast (buf_all[m]); + } + } + } + } + } + + memory->destroy(size_buf_rnk); + memory->destroy(disp_buf_rnk); + memory->destroy(buf_all); + if (bond_flag) { + memory->destroy(old_x); + memory->destroy(old_tag); + } + + int sum = 0; + MPI_Reduce(&num_replicas_added, &sum, 1, MPI_INT, MPI_SUM, 0, world); + double avg = (double) sum / nprocs; + if (me == 0) + utils::logmesg(lmp," average # of replicas added to proc = {:.2f} out " + "of {} ({:.2f}%)\n",avg,nx*ny*nz,avg/(nx*ny*nz)*100.0); +} + +/* ---------------------------------------------------------------------- + find new tag for atom 'atom2bond' bonded to atom 'atom0' + for bond/periodic option + useful for periodic loops or inconsistent image flags + reassign bond if > old boxlength / 2 +------------------------------------------------------------------------- */ + +void Replicate::newtag(tagint atom0tag, tagint &tag2bond) { + double del; + int repshift,rep2bond[3]; + int atom0 = old_map.find(atom0tag)->second; + int atom2bond = old_map.find(tag2bond)->second; + for (int i = 0; i < 3; i++) { + del = fabs(old_x[atom0][i] - old_x[atom2bond][i]); + if (del > old_prd_half[i]) { + if (old_x[atom0][i] > old_center[i]) repshift = 1; + else repshift = -1; + } else repshift = 0; + rep2bond[i] = thisrep[i] + repshift; + if (rep2bond[i] >= allnrep[i]) rep2bond[i] = 0; + if (rep2bond[i] < 0) rep2bond[i] = allnrep[i]-1; + } + tag2bond = (tag2bond + rep2bond[2]*allnrep[1]*allnrep[0]*maxtag + + rep2bond[1]*allnrep[0]*maxtag + rep2bond[0]*maxtag); +} diff --git a/src/replicate.h b/src/replicate.h index 8d71ba6584..defb35d1c6 100644 --- a/src/replicate.h +++ b/src/replicate.h @@ -22,12 +22,37 @@ CommandStyle(replicate,Replicate); #include "command.h" +#include + namespace LAMMPS_NS { class Replicate : public Command { public: Replicate(class LAMMPS *); void command(int, char **) override; + +private: + int bbox_flag, bond_flag; + + class Atom *old; + + double old_xprd, old_yprd, old_zprd; + double old_xy, old_xz, old_yz; + + int _imagelo[3], _imagehi[3]; + + double **old_x; + double old_prd_half[3], old_center[3]; + tagint *old_tag; + tagint maxtag, maxmol; + int thisrep[3], allnrep[3]; + + std::unordered_map old_map; + + void replicate_by_proc(int, int, int, double *, double *, double *); + void replicate_by_bbox(int, int, int, double *, double *, double *); + + void newtag(tagint, tagint &); }; } // namespace LAMMPS_NS diff --git a/src/set.cpp b/src/set.cpp index cee769a573..73e218db0f 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -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) @@ -758,11 +740,7 @@ 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++) 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/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 be9239c027..823a68a506 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -34,15 +34,18 @@ #include "random_mars.h" #include "region.h" #include "thermo.h" +#include "timer.h" #include "tokenizer.h" #include "universe.h" #include "update.h" #include "fmt/ranges.h" +#include #include #include #include +#include #include using namespace LAMMPS_NS; @@ -54,6 +57,12 @@ static constexpr int MAXLINE = 256; static constexpr int CHUNK = 1024; static constexpr int MAXFUNCARG = 6; +// must match enumerator in variable.h +const std::vector Variable::varstyles = { + "index", "loop", "world", "universe", "uloop", "string", "getenv", + "file", "atomfile", "format", "equal", "atom", "vector", "python", + "timer", "internal", "(unknown)"}; + static inline double MYROUND(double a) { return ((a - floor(a)) >= 0.5) ? ceil(a) : floor(a); } enum{ARG,OP}; @@ -73,7 +82,7 @@ enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY, // customize by adding a special function -enum{SUM,XMIN,XMAX,AVE,TRAP,SLOPE}; +enum{SUM,XMIN,XMAX,AVE,TRAP,SLOPE,SORT,RSORT,NOVECTOR}; static constexpr double BIG = 1.0e20; @@ -871,6 +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 @@ -2279,7 +2299,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (math_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar)); else if (group_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar)); - else if (special_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar)); + else if (special_function(std::string(word),contents,tree,treestack,ntreestack,argstack,nargstack,ivar,str,i,ptr)); else if (feature_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar)); else print_var_error(FLERR,fmt::format("Invalid math/group/special/feature function '{}()' " "in variable formula", word),ivar); @@ -4257,36 +4277,39 @@ 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() ------------------------------------------------------------------------- */ -int Variable::special_function(char *word, char *contents, Tree **tree, Tree **treestack, - int &ntreestack, double *argstack, int &nargstack, int ivar) +// to simplify finding matches and assigning constants for functions operating on vectors + +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}, {"is_timeout", NOVECTOR} }; + +int Variable::special_function(const std::string &word, char *contents, Tree **tree, + Tree **treestack, int &ntreestack, double *argstack, + int &nargstack, int ivar, char *str, int &istr, char *&ptr) { double sx,sxx; double value,sy,sxy; - // word is not a match to any special function - - if (strcmp(word,"sum") != 0 && strcmp(word,"min") && strcmp(word,"max") != 0 && - strcmp(word,"ave") != 0 && strcmp(word,"trap") != 0 && strcmp(word,"slope") != 0 && - strcmp(word,"gmask") != 0 && strcmp(word,"rmask") != 0 && strcmp(word,"grmask") != 0 && - strcmp(word,"next") != 0 && strcmp(word,"is_file") != 0 && strcmp(word,"is_os") != 0 && - strcmp(word,"extract_setting") != 0 && strcmp(word,"label2type") != 0 && - strcmp(word,"is_typelabel") != 0) - return 0; + // return if "word" is not a match to any special function + if (special_function_map.find(word) == special_function_map.end()) return 0; // process label2type() separately b/c its label arg can have commas in it - if (strcmp(word,"label2type") == 0 || strcmp(word,"is_typelabel") == 0) { + if ((word == "label2type") || (word == "is_typelabel")) { if (!atom->labelmapflag) print_var_error(FLERR,fmt::format("Cannot use {}() function without a labelmap",word),ivar); std::string contents_copy(contents); auto pos = contents_copy.find_first_of(','); if (pos == std::string::npos) { - if (strcmp(word,"label2type") == 0) { + if (word == "label2type") { print_var_error(FLERR, fmt::format("Invalid label2type({}) function in variable formula", contents_copy), ivar); } else { @@ -4313,7 +4336,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t print_var_error(FLERR, fmt::format("Invalid kind {} in {}() in variable", kind, word),ivar); } - if (strcmp(word,"label2type") == 0) { + if (word == "label2type") { if (value == -1) print_var_error(FLERR, fmt::format("Invalid {} type label {} in label2type() in variable", kind, typestr), ivar); @@ -4340,22 +4363,13 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t char *args[MAXFUNCARG]; int narg = parse_args(contents,args); - // special functions that operate on global vectors + // special functions that operate on global vectors are NOT mapped to NOVECTOR - if (strcmp(word,"sum") == 0 || strcmp(word,"min") == 0 || - strcmp(word,"max") == 0 || strcmp(word,"ave") == 0 || - strcmp(word,"trap") == 0 || strcmp(word,"slope") == 0) { - - int method = 0; - if (strcmp(word,"sum") == 0) method = SUM; - else if (strcmp(word,"min") == 0) method = XMIN; - else if (strcmp(word,"max") == 0) method = XMAX; - else if (strcmp(word,"ave") == 0) method = AVE; - else if (strcmp(word,"trap") == 0) method = TRAP; - else if (strcmp(word,"slope") == 0) method = SLOPE; + int method = special_function_map.find(word)->second; + if (method != NOVECTOR) { if (narg != 1) - print_var_error(FLERR,"Invalid special function in variable formula",ivar); + print_var_error(FLERR,fmt::format("Invalid special function {}() in variable formula", word),ivar); Compute *compute = nullptr; Fix *fix = nullptr; @@ -4473,6 +4487,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t if (method == SLOPE) sx = sxx = sy = sxy = 0.0; else if (method == XMIN) value = BIG; else if (method == XMAX) value = -BIG; + std::vector unsorted; if (compute) { double *vec; @@ -4481,6 +4496,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t else vec = nullptr; } else vec = compute->vector; + if ((method == SORT) || (method == RSORT)) unsorted.reserve(nvec); int j = 0; for (int i = 0; i < nvec; i++) { if (method == SUM) value += vec[j]; @@ -4488,6 +4504,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t else if (method == XMAX) value = MAX(value,vec[j]); else if (method == AVE) value += vec[j]; else if (method == TRAP) value += vec[j]; + else if ((method == SORT) || (method == RSORT)) unsorted.push_back(vec[j]); else if (method == SLOPE) { sx += (double)i; sy += vec[j]; @@ -4509,6 +4526,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t else if (method == XMAX) value = MAX(value,one); else if (method == AVE) value += one; else if (method == TRAP) value += one; + else if ((method == SORT) || (method == RSORT)) unsorted.push_back(one); else if (method == SLOPE) { sx += (double)i; sy += one; @@ -4534,6 +4552,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t else if (method == XMAX) value = MAX(value,one); else if (method == AVE) value += one; else if (method == TRAP) value += one; + else if ((method == SORT) || (method == RSORT)) unsorted.push_back(one); else if (method == SLOPE) { sx += (double) i; sy += one; @@ -4553,18 +4572,55 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t else value = BIG; } - // save value in tree or on argstack + if ((method == SORT) || (method == RSORT)) { + if (method == SORT) std::sort(unsorted.begin(), unsorted.end(), std::less()); + if (method == RSORT) std::sort(unsorted.begin(), unsorted.end(), std::greater()); - if (tree) { - auto newtree = new Tree(); - newtree->type = VALUE; - newtree->value = value; - treestack[ntreestack++] = newtree; - } else argstack[nargstack++] = value; + if (tree) { + double *newvec; + memory->create(newvec,nvec,"variable:values"); + for (int m = 0; m < nvec; m++) + newvec[m] = unsorted[m]; + + auto newtree = new Tree(); + newtree->type = VECTORARRAY; + newtree->array = newvec; + newtree->nvector = nvec; + newtree->nstride = 1; + newtree->selfalloc = 1; + treestack[ntreestack++] = newtree; + + } else { + + // process one pair of trailing brackets + // point istr beyond last bracket + // nbracket = # of bracket pairs + // index = int inside each bracket pair, vector index + + if (str[istr] == '[') { + ptr = &str[istr]; + int index = int_between_brackets(ptr,1); + if (index > nvec) + print_var_error(FLERR, fmt::format("index {} exceeds vector size of {}\n", index, nvec),ivar); + istr = ptr-str+1; + argstack[nargstack++] = unsorted[index-1]; + } + } + } else { + + // 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; + } // mask special functions - } else if (strcmp(word,"gmask") == 0) { + } else if (word == "gmask") { if (tree == nullptr) print_var_error(FLERR,"Gmask function in equal-style variable formula",ivar); if (narg != 1) @@ -4579,7 +4635,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t newtree->ivalue = group->bitmask[igroup]; treestack[ntreestack++] = newtree; - } else if (strcmp(word,"rmask") == 0) { + } else if (word == "rmask") { if (tree == nullptr) print_var_error(FLERR,"Rmask function in equal-style variable formula",ivar); if (narg != 1) @@ -4593,7 +4649,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t newtree->region = region; treestack[ntreestack++] = newtree; - } else if (strcmp(word,"grmask") == 0) { + } else if (word == "grmask") { if (tree == nullptr) print_var_error(FLERR,"Grmask function in equal-style variable formula",ivar); if (narg != 2) @@ -4613,7 +4669,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t // special function for file-style or atomfile-style variables - } else if (strcmp(word,"next") == 0) { + } else if (word == "next") { if (narg != 1) print_var_error(FLERR,"Invalid special function in variable formula",ivar); @@ -4664,7 +4720,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t } else print_var_error(FLERR,"Invalid variable style in special function next",ivar); - } else if (strcmp(word,"is_file") == 0) { + } else if (word == "is_file") { if (narg != 1) print_var_error(FLERR,"Invalid is_file() function in variable formula",ivar); @@ -4681,7 +4737,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t treestack[ntreestack++] = newtree; } else argstack[nargstack++] = value; - } else if (strcmp(word,"is_os") == 0) { + } else if (word == "is_os") { if (narg != 1) print_var_error(FLERR,"Invalid is_os() function in variable formula",ivar); value = utils::strmatch(platform::os_info(), args[0]) ? 1.0 : 0.0; @@ -4694,7 +4750,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t treestack[ntreestack++] = newtree; } else argstack[nargstack++] = value; - } else if (strcmp(word,"extract_setting") == 0) { + } else if (word == "extract_setting") { if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function in variable formula",ivar); value = lammps_extract_setting(lmp, args[0]); @@ -4711,6 +4767,21 @@ int Variable::special_function(char *word, char *contents, Tree **tree, 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 8acfa5bcc7..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); @@ -56,7 +57,7 @@ class Variable : protected Pointers { int nvar; // # of defined variables char **names; // name of each variable - // must match "varstyles" array in info.cpp + // must match "varstyles" array in variables.cpp, UNKNOWN must be last. enum { INDEX, LOOP, @@ -73,9 +74,11 @@ class Variable : protected Pointers { VECTOR, PYTHON, TIMER, - INTERNAL + INTERNAL, + UNKNOWN }; static constexpr int VALUELENGTH = 64; + static const std::vector varstyles; private: int me; @@ -141,7 +144,8 @@ class Variable : protected Pointers { int math_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); int group_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); Region *region_function(char *, int); - int special_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); + int special_function(const std::string &, char *, Tree **, Tree **, int &, double *, int &, + int, char *, int &, char *&); int feature_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); void peratom2global(int, char *, double *, int, tagint, Tree **, Tree **, int &, double *, int &); void custom2global(int *, double *, int, tagint, Tree **, Tree **, int &, double *, int &); diff --git a/src/version.h b/src/version.h index 37c44b49f2..eb26209afb 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "17 Apr 2024" +#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/.vimrc b/tools/i-pi/.vimrc deleted file mode 100644 index fd7d41af27..0000000000 --- a/tools/i-pi/.vimrc +++ /dev/null @@ -1,4 +0,0 @@ -set tabstop=3 -set softtabstop=3 -set shiftwidth=3 -set expandtab diff --git a/tools/i-pi/MANIFEST.in b/tools/i-pi/MANIFEST.in deleted file mode 100644 index 9561fb1061..0000000000 --- a/tools/i-pi/MANIFEST.in +++ /dev/null @@ -1 +0,0 @@ -include README.rst diff --git a/tools/i-pi/README.md b/tools/i-pi/README.md new file mode 100644 index 0000000000..2c522a08bd --- /dev/null +++ b/tools/i-pi/README.md @@ -0,0 +1,18 @@ +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: +https://pypi.org/project/ipi/ + +Here are the commands to set up a virtual environment and +install i-PI into it with all its dependencies. + +``` sh +python -m venv ipienv +source ipienv/bin/activate +pip install --upgrade pip +pip install ipi +``` + +For further information and other methods of installing i-PI, +please consult the [i-PI home page](https://ipi-code.org). diff --git a/tools/i-pi/README.rst b/tools/i-pi/README.rst deleted file mode 100644 index 8d10b343f8..0000000000 --- a/tools/i-pi/README.rst +++ /dev/null @@ -1,49 +0,0 @@ -i-PI V1.0 -- LAMMPS -------------------- - -A Python interface for ab initio path integral molecular dynamics simulations. -i-PI is composed of a Python server (i-pi itself, that does not need to be -compiled but only requires a relatively recent version of Python and Numpy) -that propagates the (path integral) dynamics of the nuclei, and of an external -code that acts as client and computes the electronic energy and forces. - -This is typically a patched version of an electronic structure code, but a -simple self-contained Fortran driver that implements Lennard-Jones and -Silveira-Goldman potentials is included for test purposes. - -This folder contains a stripped-down version to be used with LAMMPS, and might -not contain all the features of the latest version. Please see -[http://epfl-cosmo.github.io/gle4md/index.html?page=ipi] or -[http://github.com/i-pi/i-pi] to obtain an up-to-date version. - - -Quick Installation and Test ---------------------------- - -Follow these instruction to test i-PI. These assume to be run from a Linux -environment, with a recent version of Python, Numpy and gfortran, and that -the terminal is initially in the i-pi package directory (the directory -containing this file). - -* Generate the driver code - -:: - -$ cd driver -$ make -$ cd .. - -* Run one of the examples - -This will first start the wrapper in the background, redirecting the output on -a log file, then run a couple of instances of the driver code and then follow -the progress of the wrapper by monitoring the log file:: - -$ cd examples/tutorial/tutorial-1/ -$ ../../../i-pi tutorial-1.xml > log & -$ ../../../drivers/driver.x -h localhost -p 31415 -m sg -o 15 & -$ ../../../drivers/driver.x -h localhost -p 31415 -m sg -o 15 & -$ tail -f log - -The monitoring can be interrupted with ``CTRL+C`` when the run has finished (5000 steps) - diff --git a/tools/i-pi/drivers/LJ.f90 b/tools/i-pi/drivers/LJ.f90 deleted file mode 100644 index 8341c64be7..0000000000 --- a/tools/i-pi/drivers/LJ.f90 +++ /dev/null @@ -1,215 +0,0 @@ -! This performs the calculations necessary to run a Lennard-Jones (LJ) -! simulation. -! -! Copyright (C) 2013, Joshua More and Michele Ceriotti -! -! 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. -! -! -! This contains the functions that calculate the potential, forces and -! virial tensor of a single-component LJ system. -! Includes functions which calculate the long-range correction terms for a -! simulation with a sharp nearest-neighbour cut-off. -! -! Functions: -! LJ_functions: Calculates the LJ pair potential and the magnitude of the -! forces acting on a pair of atoms. -! LJ_fij: Calculates the LJ pair potential and force vector for the -! interaction of a pair of atoms. -! LJ_longrange: Calculates the long range correction to the potential -! and virial. -! LJ_getall: Calculates the potential and virial of the system and the -! forces acting on all the atoms. - - MODULE LJ - USE DISTANCE - IMPLICIT NONE - - DOUBLE PRECISION, PARAMETER :: four_tau_by_3 = 8.3775804095727811d0 - - CONTAINS - - SUBROUTINE LJ_functions(sigma, eps, r, pot, force) - ! Calculates the magnitude of the LJ force and potential between - ! a pair of atoms at a given distance from each other. - ! - ! Args: - ! sigma: The LJ distance parameter. - ! eps: The LJ energy parameter. - ! r: The separation of the atoms. - ! pot: The LJ interaction potential. - ! force: The magnitude of the LJ force. - - DOUBLE PRECISION, INTENT(IN) :: sigma - DOUBLE PRECISION, INTENT(IN) :: eps - DOUBLE PRECISION, INTENT(IN) :: r - DOUBLE PRECISION, INTENT(OUT) :: pot - DOUBLE PRECISION, INTENT(OUT) :: force - - DOUBLE PRECISION sigma_by_r6 - - sigma_by_r6 = sigma/r - sigma_by_r6 = sigma_by_r6*sigma_by_r6*sigma_by_r6 - sigma_by_r6 = sigma_by_r6*sigma_by_r6 - - pot = 4*eps*(sigma_by_r6*(sigma_by_r6 - 1)) - force = 24*eps*(sigma_by_r6*(2*sigma_by_r6 - 1)/r) - - END SUBROUTINE - - SUBROUTINE LJ_fij(sigma, eps, rij, r, pot, fij) - ! This calculates the LJ potential energy and the magnitude and - ! direction of the force acting on a pair of atoms. - ! - ! Args: - ! sigma: The LJ distance parameter. - ! eps: The LJ energy parameter. - ! rij: The vector joining the two atoms. - ! r: The separation of the two atoms. - ! pot: The LJ interaction potential. - ! fij: The LJ force vector. - - DOUBLE PRECISION, INTENT(IN) :: sigma - DOUBLE PRECISION, INTENT(IN) :: eps - DOUBLE PRECISION, DIMENSION(3), INTENT(IN) :: rij - DOUBLE PRECISION, INTENT(IN) :: r - DOUBLE PRECISION, INTENT(OUT) :: pot - DOUBLE PRECISION, DIMENSION(3), INTENT(OUT) :: fij - - DOUBLE PRECISION f_tot - - CALL LJ_functions(sigma, eps, r, pot, f_tot) - fij = f_tot*rij/r - - END SUBROUTINE - - SUBROUTINE LJ_longrange(rc, sigma, eps, natoms, volume, pot_lr, vir_lr) - ! Calculates the long range correction to the total potential and - ! virial pressure. - ! - ! Uses the tail correction for a sharp cut-off, with no smoothing - ! function, as derived in Martyna and Hughes, Journal of Chemical - ! Physics, 110, 3275, (1999). - ! - ! Args: - ! rc: The cut-off radius. - ! sigma: The LJ distance parameter. - ! eps: The LJ energy parameter. - ! natoms: The number of atoms in the system. - ! volume: The volume of the system box. - ! pot_lr: The tail correction to the LJ interaction potential. - ! vir_lr: The tail correction to the LJ virial pressure. - - DOUBLE PRECISION, INTENT(IN) :: rc - DOUBLE PRECISION, INTENT(IN) :: sigma - DOUBLE PRECISION, INTENT(IN) :: eps - INTEGER, INTENT(IN) :: natoms - DOUBLE PRECISION, INTENT(IN) :: volume - DOUBLE PRECISION, INTENT(OUT) :: pot_lr - DOUBLE PRECISION, INTENT(OUT) :: vir_lr - - DOUBLE PRECISION sbyr, s3byr3, s6byr3, s6byr6, prefactor - - sbyr = sigma/rc - s3byr3 = sbyr*sbyr*sbyr - s6byr6 = s3byr3*s3byr3 - prefactor = four_tau_by_3*natoms*natoms*eps/volume - prefactor = prefactor*s3byr3*sigma*sigma*sigma - - pot_lr = prefactor*(s6byr6/3-1) - vir_lr = prefactor*(s6byr6-1) + pot_lr - - END SUBROUTINE - - SUBROUTINE LJ_getall(rc, sigma, eps, natoms, atoms, cell_h, cell_ih, index_list, n_list, pot, forces, virial) - ! Calculates the LJ potential energy and virial and the forces - ! acting on all the atoms. - ! - ! Args: - ! rc: The cut-off radius. - ! sigma: The LJ distance parameter. - ! eps: The LJ energy parameter. - ! natoms: The number of atoms in the system. - ! atoms: A vector holding all the atom positions. - ! cell_h: The simulation box cell vector matrix. - ! cell_ih: The inverse of the simulation box cell vector matrix. - ! index_list: A array giving the last index of n_list that - ! gives the neighbours of a given atom. - ! n_list: An array giving the indices of the atoms that neighbour - ! the atom determined by index_list. - ! pot: The total potential energy of the system. - ! forces: An array giving the forces acting on all the atoms. - ! virial: The virial tensor, not divided by the volume. - - DOUBLE PRECISION, INTENT(IN) :: rc - DOUBLE PRECISION, INTENT(IN) :: sigma - DOUBLE PRECISION, INTENT(IN) :: eps - INTEGER, INTENT(IN) :: natoms - DOUBLE PRECISION, DIMENSION(natoms,3), INTENT(IN) :: atoms - DOUBLE PRECISION, DIMENSION(3,3), INTENT(IN) :: cell_h - DOUBLE PRECISION, DIMENSION(3,3), INTENT(IN) :: cell_ih - INTEGER, DIMENSION(natoms), INTENT(IN) :: index_list - INTEGER, DIMENSION(natoms*(natoms-1)/2), INTENT(IN) :: n_list - DOUBLE PRECISION, INTENT(OUT) :: pot - DOUBLE PRECISION, DIMENSION(natoms,3), INTENT(OUT) :: forces - DOUBLE PRECISION, DIMENSION(3,3), INTENT(OUT) :: virial - - INTEGER i, j, k, l, start - DOUBLE PRECISION, DIMENSION(3) :: fij, rij - DOUBLE PRECISION r2, pot_ij, pot_lr, vir_lr, volume - - forces = 0.0d0 - pot = 0.0d0 - virial = 0.0d0 - - start = 1 - - DO i = 1, natoms - 1 - ! Only loops over the neighbour list, not all the atoms. - DO j = start, index_list(i) - CALL vector_separation(cell_h, cell_ih, atoms(i,:), atoms(n_list(j),:), rij, r2) - IF (r2 < rc*rc) THEN ! Only calculates contributions between neighbouring particles. - CALL LJ_fij(sigma, eps, rij, sqrt(r2), pot_ij, fij) - - forces(i,:) = forces(i,:) + fij - forces(n_list(j),:) = forces(n_list(j),:) - fij - pot = pot + pot_ij - DO k = 1, 3 - DO l = k, 3 - ! Only the upper triangular elements calculated. - virial(k,l) = virial(k,l) + fij(k)*rij(l) - ENDDO - ENDDO - ENDIF - ENDDO - start = index_list(i) + 1 - ENDDO - - ! Assuming an upper-triangular vector matrix for the simulation box. - volume = cell_h(1,1)*cell_h(2,2)*cell_h(3,3) - CALL LJ_longrange(rc, sigma, eps, natoms, volume, pot_lr, vir_lr) - pot = pot + pot_lr - DO k = 1, 3 - virial(k,k) = virial(k,k) + vir_lr - ENDDO - - END SUBROUTINE - - END MODULE diff --git a/tools/i-pi/drivers/Makefile b/tools/i-pi/drivers/Makefile deleted file mode 100644 index ed0336f689..0000000000 --- a/tools/i-pi/drivers/Makefile +++ /dev/null @@ -1,42 +0,0 @@ -# Makefile for the driver tests -# -# 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. - -.PHONY: all - -SOURCES=$(shell ls *.f90) -MODULES=distance.f90 LJ.f90 SG.f90 -OBJECTS=$(SOURCES:.f90=.o) sockets.o -all: modules sockets.o driver.x - -modules: $(MODULES) - gfortran -O3 -c $(MODULES) - -sockets.o: sockets.c - gcc -c -o sockets.o sockets.c - -driver.x: $(OBJECTS) - gfortran -O3 -o driver.x $(OBJECTS) - -%.o: %.f90 - gfortran -O3 -c $< - -clean: - rm *.o *.mod *.x diff --git a/tools/i-pi/drivers/README b/tools/i-pi/drivers/README deleted file mode 100644 index 563cbce9ce..0000000000 --- a/tools/i-pi/drivers/README +++ /dev/null @@ -1,14 +0,0 @@ - -- Driver code directory -- - - * This gives simple test driver codes. - - * Files: - - LJ.f90: Calculates the Lennard-Jones potential/forces/virial. - - SG.f90: Calculates the Silvera-Goldman potential/forces/virial. - - distance.f90: Deals with calculating the separation between atoms and - the neighbour list calculation. - - sockets.c: Contains the functions to create the client socket and read from - and write to it. - - driver.f90: Socket interface for the driver codes. - - Makefile: A makefile that which compiles all the fortran code as - necessary. diff --git a/tools/i-pi/drivers/SG.f90 b/tools/i-pi/drivers/SG.f90 deleted file mode 100644 index bb243b3469..0000000000 --- a/tools/i-pi/drivers/SG.f90 +++ /dev/null @@ -1,283 +0,0 @@ -! This performs the calculations necessary to run a simulation using a -! Silvera-Goldman (SG) potential for para-hydrogen. See I. Silvera and V. -! Goldman, J. Chem. Phys., 69, 4209 (1978). -! -! Copyright (C) 2013, Joshua More and Michele Ceriotti -! -! 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. -! -! -! This contains the functions that calculate the potential, forces and -! virial tensor of liquid para-hydrogen -! Includes functions which calculate the long-range correction terms for a -! simulation with a sharp nearest-neighbour cut-off. -! -! Functions: -! f_c: Calculates the damping function for the dispersive interactions -! at short range. -! exp_func: Calculates the short range repulsive part of the SG potential. -! SG_functions: Calculates the SG pair potential and the magnitude of the -! forces acting on a pair of atoms. -! SG_fij: Calculates the SG pair potential and force vector for the -! interaction of a pair of atoms. -! SG_longrange: Calculates the long range correction to the potential -! and virial. -! SG_getall: Calculates the potential and virial of the system and the -! forces acting on all the atoms. - - MODULE SG - USE DISTANCE - IMPLICIT NONE - - ! Parameters of the SG potential. This potential is of the form: - ! V(r) = exp(alpha - beta*r - delta*r**2) - - ! (C_6/r**6 + C_8/r**8 - C_9/r**9 + C_10/r**10)*f_c(r) - ! where f_c(r) = exp(-(rc_exp/r - 1)**2) if r <= rc_exp - ! = 1 otherwise - DOUBLE PRECISION, PARAMETER :: tau = 6.2831853071795862d0 !If you don't know why I used this name, you're not a real nerd - DOUBLE PRECISION, PARAMETER :: alpha = 1.713d0 - DOUBLE PRECISION, PARAMETER :: beta = 1.5671d0 - DOUBLE PRECISION, PARAMETER :: delta = 0.00993d0 - DOUBLE PRECISION, PARAMETER :: delta_diff = delta*2.0d0 - DOUBLE PRECISION, PARAMETER :: rc_exp = 8.32d0 - DOUBLE PRECISION, PARAMETER :: C_6 = 12.14d0 - DOUBLE PRECISION, PARAMETER :: C_8 = 215.2d0 - DOUBLE PRECISION, PARAMETER :: C_9 = 143.1d0 - DOUBLE PRECISION, PARAMETER :: C_10 = 4813.9d0 - DOUBLE PRECISION, PARAMETER :: C_6_diff = C_6*6d0 - DOUBLE PRECISION, PARAMETER :: C_8_diff = C_8*8d0 - DOUBLE PRECISION, PARAMETER :: C_9_diff = C_9*9d0 - DOUBLE PRECISION, PARAMETER :: C_10_diff = C_10*10d0 - DOUBLE PRECISION, PARAMETER :: C_6_int = C_6/3d0 - DOUBLE PRECISION, PARAMETER :: C_8_int = C_8/5d0 - DOUBLE PRECISION, PARAMETER :: C_9_int = C_9/6d0 - DOUBLE PRECISION, PARAMETER :: C_10_int = C_10/7d0 - - CONTAINS - - SUBROUTINE f_c(r, long_range, long_range_diff) - ! Calculates the damping function for the dispersive interactions - ! at short range. - ! - ! Args: - ! r: The separation of the atoms. - ! long_range: The value of the damping function. - ! long_range_diff: The differential of the damping function - ! with respect to r. - - DOUBLE PRECISION, INTENT(IN) :: r - DOUBLE PRECISION, INTENT(OUT) :: long_range - DOUBLE PRECISION, INTENT(OUT) :: long_range_diff - - DOUBLE PRECISION dist_frac - - IF (r > rc_exp) THEN - long_range = 1.0d0 - long_range_diff = 0.0d0 - ELSE - dist_frac = rc_exp/r - 1.0d0 - long_range = dexp(-(dist_frac)**2) - long_range_diff = 2.0d0*dist_frac*rc_exp*long_range/(r*r) - END IF - - END SUBROUTINE - - SUBROUTINE exp_func(r, pot, force) - ! Calculates the repulsive part of the SG force and potential - ! between a pair of atoms at a given distance from each other. - ! - ! Args: - ! r: The separation of the atoms. - ! pot: The repulsive part of the potential energy. - ! force: The magnitude of the repulsive part of the force. - - DOUBLE PRECISION, INTENT(IN) :: r - DOUBLE PRECISION, INTENT(OUT) :: pot - DOUBLE PRECISION, INTENT(OUT) :: force - - pot = dexp(alpha - r*(beta + delta*r)) - force = (beta + delta_diff*r)*pot - - END SUBROUTINE - - SUBROUTINE SG_functions(r, pot, force) - ! Calculates the magnitude of the SG force and potential between - ! a pair of atoms at a given distance from each other. - ! - ! Args: - ! r: The separation of the atoms. - ! pot: The SG interaction potential. - ! force: The magnitude of the SG force. - - DOUBLE PRECISION, INTENT(IN) :: r - DOUBLE PRECISION, INTENT(OUT) :: pot - DOUBLE PRECISION, INTENT(OUT) :: force - - DOUBLE PRECISION long_range, long_range_diff, disp, disp_diff, exp_pot, exp_force - DOUBLE PRECISION onr3, onr6, onr9, onr10 - - onr3 = 1/(r*r*r) - onr6 = onr3*onr3 - onr9 = onr6*onr3 - onr10 = onr9/r - - CALL exp_func(r, exp_pot, exp_force) - CALL f_c(r, long_range, long_range_diff) - - disp = -(C_6*onr6 + C_8*onr9*r - C_9*onr9 + C_10*onr10) - disp_diff = (C_6_diff*onr6/r + C_8_diff*onr9 - C_9_diff*onr10 + C_10_diff*onr10/r) - - pot = exp_pot + disp*long_range - force = exp_force - disp_diff*long_range - disp*long_range_diff - - END SUBROUTINE - - SUBROUTINE SG_fij(rij, r, pot, fij) - ! This calculates the SG potential energy and the magnitude and - ! direction of the force acting on a pair of atoms. - ! - ! Args: - ! rij: The vector joining the two atoms. - ! r: The separation of the two atoms. - ! pot: The SG interaction potential. - ! fij: The SG force vector. - - DOUBLE PRECISION, DIMENSION(3), INTENT(IN) :: rij - DOUBLE PRECISION, INTENT(IN) :: r - DOUBLE PRECISION, INTENT(OUT) :: pot - DOUBLE PRECISION, DIMENSION(3), INTENT(OUT) :: fij - - DOUBLE PRECISION f_tot - - CALL SG_functions(r, pot, f_tot) - fij = f_tot*rij/r - - END SUBROUTINE - - SUBROUTINE SG_longrange(rc, natoms, volume, pot_lr, vir_lr) - ! Calculates the long range correction to the total potential and - ! virial pressure. - ! - ! Uses the tail correction for a sharp cut-off, with no smoothing - ! function, as derived in Martyna and Hughes, Journal of Chemical - ! Physics, 110, 3275, (1999). - ! - ! Note that we will assume that rc > rc_exp, and that - ! exp(alpha - beta*rc - delta*rc**2) << 0, so we can neglect the - ! contribution of the repulsive potential and the dispersion - ! damping function in the long range correction terms. - ! - ! Args: - ! rc: The cut-off radius. - ! natoms: The number of atoms in the system. - ! volume: The volume of the system box. - ! pot_lr: The tail correction to the SG interaction potential. - ! vir_lr: The tail correction to the SG virial pressure. - - DOUBLE PRECISION, INTENT(IN) :: rc - INTEGER, INTENT(IN) :: natoms - DOUBLE PRECISION, INTENT(IN) :: volume - DOUBLE PRECISION, INTENT(OUT) :: pot_lr - DOUBLE PRECISION, INTENT(OUT) :: vir_lr - - DOUBLE PRECISION onr3, onr5, onr6, onr7, prefactor - - onr3 = 1/(rc*rc*rc) - onr6 = onr3*onr3 - onr5 = onr6*rc - onr7 = onr6/rc - prefactor = tau*natoms*natoms/volume - - pot_lr = prefactor*(-C_6_int*onr3 - C_8_int*onr5 + C_9_int*onr6 - C_10_int*onr7) - vir_lr = prefactor*(-C_6*onr3 - C_8*onr5 + C_9*onr6 - C_10*onr7)/3 + pot_lr - - END SUBROUTINE - - SUBROUTINE SG_getall(rc, natoms, atoms, cell_h, cell_ih, index_list, n_list, pot, forces, virial) - ! Calculates the SG potential energy and virial and the forces - ! acting on all the atoms. - ! - ! Args: - ! rc: The cut-off radius. - ! natoms: The number of atoms in the system. - ! atoms: A vector holding all the atom positions. - ! cell_h: The simulation box cell vector matrix. - ! cell_ih: The inverse of the simulation box cell vector matrix. - ! index_list: A array giving the last index of n_list that - ! gives the neighbours of a given atom. - ! n_list: An array giving the indices of the atoms that neighbour - ! the atom determined by index_list. - ! pot: The total potential energy of the system. - ! forces: An array giving the forces acting on all the atoms. - ! virial: The virial tensor, not divided by the volume. - - DOUBLE PRECISION, INTENT(IN) :: rc - INTEGER, INTENT(IN) :: natoms - DOUBLE PRECISION, DIMENSION(natoms,3), INTENT(IN) :: atoms - DOUBLE PRECISION, DIMENSION(3,3), INTENT(IN) :: cell_h - DOUBLE PRECISION, DIMENSION(3,3), INTENT(IN) :: cell_ih - INTEGER, DIMENSION(natoms), INTENT(IN) :: index_list - INTEGER, DIMENSION(natoms*(natoms-1)/2), INTENT(IN) :: n_list - DOUBLE PRECISION, INTENT(OUT) :: pot - DOUBLE PRECISION, DIMENSION(natoms,3), INTENT(OUT) :: forces - DOUBLE PRECISION, DIMENSION(3,3), INTENT(OUT) :: virial - - INTEGER i, j, k, l, start - DOUBLE PRECISION, DIMENSION(3) :: fij, rij - DOUBLE PRECISION r2, pot_ij, pot_lr, vir_lr, volume - - forces = 0.0d0 - pot = 0.0d0 - virial = 0.0d0 - - start = 1 - - DO i = 1, natoms - 1 - ! Only loops over the neighbour list, not all the atoms. - DO j = start, index_list(i) - CALL vector_separation(cell_h, cell_ih, atoms(i,:), atoms(n_list(j),:), rij, r2) - IF (r2 < rc*rc) THEN ! Only calculates contributions between neighbouring particles. - CALL SG_fij(rij, sqrt(r2), pot_ij, fij) - - forces(i,:) = forces(i,:) + fij - forces(n_list(j),:) = forces(n_list(j),:) - fij - pot = pot + pot_ij - DO k = 1, 3 - DO l = k, 3 - ! Only the upper triangular elements calculated. - virial(k,l) = virial(k,l) + fij(k)*rij(l) - ENDDO - ENDDO - ENDIF - ENDDO - start = index_list(i) + 1 - ENDDO - - ! Assuming an upper-triangular vector matrix for the simulation box. - volume = cell_h(1,1)*cell_h(2,2)*cell_h(3,3) - CALL SG_longrange(rc, natoms, volume, pot_lr, vir_lr) - pot = pot + pot_lr - DO k = 1, 3 - virial(k,k) = virial(k,k) + vir_lr - ENDDO - - END SUBROUTINE - - END MODULE diff --git a/tools/i-pi/drivers/distance.f90 b/tools/i-pi/drivers/distance.f90 deleted file mode 100644 index aa9cde3217..0000000000 --- a/tools/i-pi/drivers/distance.f90 +++ /dev/null @@ -1,174 +0,0 @@ -! This contains the algorithms needed to calculate the distance between atoms. -! -! Copyright (C) 2013, Joshua More and Michele Ceriotti -! -! 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. -! -! Functions: -! vector_separation: Calculates the vector separating two atoms. -! separation: Calculates the square distance between two vectors. -! nearest_neighbours: Generates arrays to calculate the pairs of atoms within -! a certain radius of each other. - - MODULE DISTANCE - IMPLICIT NONE - - CONTAINS - - SUBROUTINE vector_separation(cell_h, cell_ih, ri, rj, rij, r2) - ! Calculates the vector separating two atoms. - ! - ! Note that minimum image convention is used, so only the image of - ! atom j that is the shortest distance from atom i is considered. - ! - ! Also note that while this may not work if the simulation - ! box is highly skewed from orthorhombic, as - ! in this case it is possible to return a distance less than the - ! nearest neighbour distance. However, this will not be of - ! importance unless the cut-off radius is more than half the - ! width of the shortest face-face distance of the simulation box, - ! which should never be the case. - ! - ! Args: - ! cell_h: The simulation box cell vector matrix. - ! cell_ih: The inverse of the simulation box cell vector matrix. - ! ri: The position vector of atom i. - ! rj: The position vector of atom j - ! rij: The vector separating atoms i and j. - ! r2: The square of the distance between atoms i and j. - - DOUBLE PRECISION, DIMENSION(3,3), INTENT(IN) :: cell_h - DOUBLE PRECISION, DIMENSION(3,3), INTENT(IN) :: cell_ih - DOUBLE PRECISION, DIMENSION(3), INTENT(IN) :: ri - DOUBLE PRECISION, DIMENSION(3), INTENT(IN) :: rj - DOUBLE PRECISION, DIMENSION(3), INTENT(OUT) :: rij - DOUBLE PRECISION, INTENT(OUT) :: r2 - - INTEGER k - DOUBLE PRECISION, DIMENSION(3) :: sij - ! The separation in a basis where the simulation box - ! is a unit cube. - - sij = matmul(cell_ih, ri - rj) - DO k = 1, 3 - ! Finds the smallest separation of all the images of atom i and j - sij(k) = sij(k) - dnint(sij(k)) - ENDDO - rij = matmul(cell_h, sij) - r2 = dot_product(rij,rij) - - END SUBROUTINE - - SUBROUTINE separation(cell_h, cell_ih, ri, rj, r2) - ! Calculates the squared distance between two position vectors. - ! - ! Note that minimum image convention is used, so only the image of - ! atom j that is the shortest distance from atom i is considered. - ! - ! Also note that while this may not work if the simulation - ! box is highly skewed from orthorhombic, as - ! in this case it is possible to return a distance less than the - ! nearest neighbour distance. However, this will not be of - ! importance unless the cut-off radius is more than half the - ! width of the shortest face-face distance of the simulation box, - ! which should never be the case. - ! - ! Args: - ! cell_h: The simulation box cell vector matrix. - ! cell_ih: The inverse of the simulation box cell vector matrix. - ! ri: The position vector of atom i. - ! rj: The position vector of atom j - ! r2: The square of the distance between atoms i and j. - - DOUBLE PRECISION, DIMENSION(3,3), INTENT(IN) :: cell_h - DOUBLE PRECISION, DIMENSION(3,3), INTENT(IN) :: cell_ih - DOUBLE PRECISION, DIMENSION(3), INTENT(IN) :: ri - DOUBLE PRECISION, DIMENSION(3), INTENT(IN) :: rj - DOUBLE PRECISION, INTENT(OUT) :: r2 - - INTEGER k - ! The separation in a basis where the simulation box - ! is a unit cube. - DOUBLE PRECISION, DIMENSION(3) :: sij - DOUBLE PRECISION, DIMENSION(3) :: rij - - sij = matmul(cell_ih, ri - rj) - DO k = 1, 3 - ! Finds the smallest separation of all the images of atom i and j - sij(k) = sij(k) - dnint(sij(k)) - ENDDO - rij = matmul(cell_h, sij) - r2 = dot_product(rij, rij) - - END SUBROUTINE - - SUBROUTINE nearest_neighbours(rn, natoms, atoms, cell_h, cell_ih, index_list, n_list) - ! Creates a list of all the pairs of atoms that are closer together - ! than a certain distance. - ! - ! This takes all the positions, and calculates which ones are - ! shorter than the distance rn. This creates two vectors, index_list - ! and n_list. index_list(i) gives the last index of n_list that - ! corresponds to a neighbour of atom i. - ! - ! - ! Args: - ! rn: The nearest neighbour list cut-off parameter. This should - ! be larger than the potential cut-off radius. - ! natoms: The number of atoms in the system. - ! atoms: A vector holding all the atom positions. - ! cell_h: The simulation box cell vector matrix. - ! cell_ih: The inverse of the simulation box cell vector matrix. - ! index_list: A array giving the last index of n_list that - ! gives the neighbours of a given atom. Essentially keeps - ! track of how many atoms neighbour a given atom. - ! n_list: An array giving the indices of the atoms that neighbour - ! the atom determined by index_list. Essentially keeps track - ! of which atoms neighbour a given atom. - - DOUBLE PRECISION, INTENT(IN) :: rn - INTEGER, INTENT(IN) :: natoms - DOUBLE PRECISION, DIMENSION(:,:), INTENT(IN) :: atoms - DOUBLE PRECISION, DIMENSION(3,3), INTENT(IN) :: cell_h - DOUBLE PRECISION, DIMENSION(3,3), INTENT(IN) :: cell_ih - INTEGER, DIMENSION(natoms), INTENT(OUT) :: index_list - INTEGER, DIMENSION(natoms*(natoms-1)/2), INTENT(OUT) :: n_list - - INTEGER :: i, j - DOUBLE PRECISION r2 - - index_list(1) = 0 - - DO i = 1, natoms - 1 - DO j = i + 1, natoms - CALL separation(cell_h, cell_ih, atoms(i,:), atoms(j,:), r2) - IF (r2 < rn*rn) THEN - ! We have found an atom that neighbours atom i, so the - ! i-th index of index_list is incremented by one, and a new - ! entry is added to n_list. - index_list(i) = index_list(i) + 1 - n_list(index_list(i)) = j - ENDIF - ENDDO - index_list(i+1) = index_list(i) - ENDDO - - END SUBROUTINE - - END MODULE diff --git a/tools/i-pi/drivers/driver.f90 b/tools/i-pi/drivers/driver.f90 deleted file mode 100644 index 646f1e9add..0000000000 --- a/tools/i-pi/drivers/driver.f90 +++ /dev/null @@ -1,309 +0,0 @@ -! The main program which runs our driver test case potentials -! -! Copyright (C) 2013, Joshua More and Michele Ceriotti -! -! 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. -! -! -! Currently the potentials implemented are the Lennard-Jones -! potential, the Silvera-Goldman para-hydrogen potential and -! the ideal gas (i.e. no interaction at all) - - PROGRAM DRIVER - USE LJ - USE SG - IMPLICIT NONE - - ! SOCKET VARIABLES - INTEGER, PARAMETER :: MSGLEN=12 ! length of the headers of the driver/wrapper communication protocol - INTEGER socket, inet, port ! socket ID & address of the server - CHARACTER*1024 :: host - - ! COMMAND LINE PARSING - CHARACTER*1024 :: cmdbuffer, vops - INTEGER ccmd, vstyle - LOGICAL verbose - INTEGER commas(4), par_count ! stores the index of commas in the parameter string - DOUBLE PRECISION vpars(4) ! array to store the parameters of the potential - - ! SOCKET COMMUNICATION BUFFERS - CHARACTER*12 :: header - LOGICAL :: isinit=.false., hasdata=.false. - INTEGER cbuf - CHARACTER*2048 :: initbuffer ! it's unlikely a string this large will ever be passed... - DOUBLE PRECISION, ALLOCATABLE :: msgbuffer(:) - - ! PARAMETERS OF THE SYSTEM (CELL, ATOM POSITIONS, ...) - DOUBLE PRECISION sigma, eps, rc, rn, ks ! potential parameters - INTEGER nat - DOUBLE PRECISION pot - DOUBLE PRECISION, ALLOCATABLE :: atoms(:,:), forces(:,:) - DOUBLE PRECISION cell_h(3,3), cell_ih(3,3), virial(3,3) - DOUBLE PRECISION volume - - ! NEIGHBOUR LIST ARRAYS - INTEGER, DIMENSION(:), ALLOCATABLE :: n_list, index_list - DOUBLE PRECISION init_volume, init_rc ! needed to correctly adjust the cut-off radius for variable cell dynamics - DOUBLE PRECISION, ALLOCATABLE :: last_atoms(:,:) ! Holds the positions when the neighbour list is created - DOUBLE PRECISION displacement ! Tracks how far each atom has moved since the last call of nearest_neighbours - - INTEGER i - - ! parse the command line parameters - ! initialize defaults - ccmd = 0 - inet = 1 - host = "localhost"//achar(0) - port = 31415 - verbose = .false. - par_count = 0 - vstyle = -1 - - DO i = 1, IARGC() - CALL GETARG(i, cmdbuffer) - IF (cmdbuffer == "-u") THEN ! flag for unix socket - inet = 0 - ccmd = 0 - ELSEIF (cmdbuffer == "-h") THEN ! read the hostname - ccmd = 1 - ELSEIF (cmdbuffer == "-p") THEN ! reads the port number - ccmd = 2 - ELSEIF (cmdbuffer == "-m") THEN ! reads the style of the potential function - ccmd = 3 - ELSEIF (cmdbuffer == "-o") THEN ! reads the parameters - ccmd = 4 - ELSEIF (cmdbuffer == "-v") THEN ! flag for verbose standard output - verbose = .true. - ELSE - IF (ccmd == 0) THEN - WRITE(*,*) " Unrecognized command line argument", ccmd - WRITE(*,*) " SYNTAX: driver.x [-u] -h hostname -p port -m [gas|lj|sg|harm] -o 'comma_separated_parameters' [-v] " - WRITE(*,*) "" - WRITE(*,*) " For LJ potential use -o sigma,epsilon,cutoff " - WRITE(*,*) " For SG potential use -o cutoff " - WRITE(*,*) " For 1D harmonic oscillator use -o k " - WRITE(*,*) " For the ideal gas, no options needed! " - CALL EXIT(-1) - ENDIF - IF (ccmd == 1) THEN - host = trim(cmdbuffer)//achar(0) - ELSEIF (ccmd == 2) THEN - READ(cmdbuffer,*) port - ELSEIF (ccmd == 3) THEN - IF (trim(cmdbuffer) == "lj") THEN - vstyle = 1 - ELSEIF (trim(cmdbuffer) == "sg") THEN - vstyle = 2 - ELSEIF (trim(cmdbuffer) == "harm") THEN - vstyle = 3 - ELSEIF (trim(cmdbuffer) == "gas") THEN - vstyle = 0 ! ideal gas - ELSE - WRITE(*,*) " Unrecognized potential type ", trim(cmdbuffer) - WRITE(*,*) " Use -m [gas|lj|sg|harm] " - CALL EXIT(-1) - ENDIF - ELSEIF (ccmd == 4) THEN - par_count = 1 - commas(1) = 0 - DO WHILE (index(cmdbuffer(commas(par_count)+1:), ',') > 0) - commas(par_count + 1) = index(cmdbuffer(commas(par_count)+1:), ',') + commas(par_count) - READ(cmdbuffer(commas(par_count)+1:commas(par_count + 1)-1),*) vpars(par_count) - par_count = par_count + 1 - ENDDO - READ(cmdbuffer(commas(par_count)+1:),*) vpars(par_count) - ENDIF - ccmd = 0 - ENDIF - ENDDO - - IF (vstyle == -1) THEN - WRITE(*,*) " Error, type of potential not specified." - WRITE(*,*) " SYNTAX: driver.x [-u] -h hostname -p port -m [gas|lj|sg|harm] -o 'comma_separated_parameters' [-v] " - WRITE(*,*) "" - WRITE(*,*) " For LJ potential use -o sigma,epsilon,cutoff " - WRITE(*,*) " For SG potential use -o cutoff " - WRITE(*,*) " For the ideal gas, no options needed! " - CALL EXIT(-1) - ELSEIF (vstyle == 0) THEN - IF (par_count /= 0) THEN - WRITE(*,*) "Error: no initialization string needed for ideal gas." - CALL EXIT(-1) - ENDIF - isinit = .true. - ELSEIF (vstyle == 1) THEN - IF (par_count /= 3) THEN - WRITE(*,*) "Error: parameters not initialized correctly." - WRITE(*,*) "For LJ potential use -o sigma,epsilon,cutoff " - CALL EXIT(-1) ! Note that if initialization from the wrapper is implemented this exit should be removed. - ENDIF - sigma = vpars(1) - eps = vpars(2) - rc = vpars(3) - rn = rc*1.2 - isinit = .true. - ELSEIF (vstyle == 2) THEN - IF (par_count /= 1) THEN - WRITE(*,*) "Error: parameters not initialized correctly." - WRITE(*,*) "For SG potential use -o cutoff " - CALL EXIT(-1) ! Note that if initialization from the wrapper is implemented this exit should be removed. - ENDIF - rc = vpars(1) - rn = rc*1.2 - isinit = .true. - ELSEIF (vstyle == 3) THEN - IF (par_count /= 1) THEN - WRITE(*,*) "Error: parameters not initialized correctly." - WRITE(*,*) "For 1D harmonic potential use -o k " - CALL EXIT(-1) ! Note that if initialization from the wrapper is implemented this exit should be removed. - ENDIF - ks = vpars(1) - isinit = .true. - ENDIF - - IF (verbose) THEN - WRITE(*,*) " DRIVER - Connecting to host ", trim(host) - IF (inet > 0) THEN - WRITE(*,*) " on port ", port, " using an internet socket." - ELSE - WRITE(*,*) " using an UNIX socket." - ENDIF - ENDIF - - ! Calls the interface to the C sockets to open a communication channel - CALL open_socket(socket, inet, port, host) - nat = -1 - DO WHILE (.true.) ! Loops forever (or until the wrapper ends!) - - ! Reads from the socket one message header - CALL readbuffer(socket, header, MSGLEN) - IF (verbose) WRITE(*,*) " Message from server: ", trim(header) - - IF (trim(header) == "STATUS") THEN - ! The wrapper is inquiring on what we are doing - IF (.not. isinit) THEN - CALL writebuffer(socket,"NEEDINIT ",MSGLEN) ! Signals that we need initialization data - ELSEIF (hasdata) THEN - CALL writebuffer(socket,"HAVEDATA ",MSGLEN) ! Signals that we are done computing and can return forces - ELSE - CALL writebuffer(socket,"READY ",MSGLEN) ! We are idling and eager to compute something - ENDIF - ELSEIF (trim(header) == "INIT") THEN ! The driver is kindly providing a string for initialization - CALL readbuffer(socket, cbuf, 4) - CALL readbuffer(socket, initbuffer, cbuf) - IF (verbose) WRITE(*,*) " Initializing system from wrapper, using ", trim(initbuffer) - isinit=.true. ! We actually do nothing with this string, thanks anyway. Could be used to pass some information (e.g. the input parameters, or the index of the replica, from the driver - ELSEIF (trim(header) == "POSDATA") THEN ! The driver is sending the positions of the atoms. Here is where we do the calculation! - - ! Parses the flow of data from the socket - CALL readbuffer(socket, cell_h, 9*8) ! Cell matrix - CALL readbuffer(socket, cell_ih, 9*8) ! Inverse of the cell matrix (so we don't have to invert it every time here) - - ! The wrapper uses atomic units for everything, and row major storage. - ! At this stage one should take care that everything is converted in the - ! units and storage mode used in the driver. - cell_h = transpose(cell_h) - cell_ih = transpose(cell_ih) - ! We assume an upper triangular cell-vector matrix - volume = cell_h(1,1)*cell_h(2,2)*cell_h(3,3) - - CALL readbuffer(socket, cbuf, 4) ! The number of atoms in the cell - IF (nat < 0) THEN ! Assumes that the number of atoms does not change throughout a simulation, so only does this once - nat = cbuf - IF (verbose) WRITE(*,*) " Allocating buffer and data arrays, with ", nat, " atoms" - ALLOCATE(msgbuffer(3*nat)) - ALLOCATE(atoms(nat,3)) - ALLOCATE(forces(nat,3)) - ENDIF - - CALL readbuffer(socket, msgbuffer, nat*3*8) - DO i = 1, nat - atoms(i,:) = msgbuffer(3*(i-1)+1:3*i) - ENDDO - - IF (vstyle == 0) THEN ! ideal gas, so no calculation done - pot = 0 - forces = 0 - virial = 0 - ELSEIF (vstyle == 3) THEN ! 1D harmonic potential, so only uses the first position variable - pot = 0.5*ks*atoms(1,1)**2 - forces = 0 - forces(1,1) = -ks*atoms(1,1) - virial = 0 - virial(1,1) = forces(1,1)*atoms(1,1) - ELSE - IF ((allocated(n_list) .neqv. .true.)) THEN - IF (verbose) WRITE(*,*) " Allocating neighbour lists." - ALLOCATE(n_list(nat*(nat-1)/2)) - ALLOCATE(index_list(nat)) - ALLOCATE(last_atoms(nat,3)) - CALL nearest_neighbours(rn, nat, atoms, cell_h, cell_ih, index_list, n_list) - last_atoms = atoms - init_volume = volume - init_rc = rc - ENDIF - - ! Checking to see if we need to re-calculate the neighbour list - rc = init_rc*(volume/init_volume)**(1.0/3.0) - DO i = 1, nat - CALL separation(cell_h, cell_ih, atoms(i,:), last_atoms(i,:), displacement) - ! Note that displacement is the square of the distance moved by atom i since the last time the neighbour list was created. - IF (4*displacement > (rn-rc)*(rn-rc)) THEN - IF (verbose) WRITE(*,*) " Recalculating neighbour lists" - CALL nearest_neighbours(rn, nat, atoms, cell_h, cell_ih, index_list, n_list) - last_atoms = atoms - rn = 1.2*rc - EXIT - ENDIF - ENDDO - - IF (vstyle == 1) THEN - CALL LJ_getall(rc, sigma, eps, nat, atoms, cell_h, cell_ih, index_list, n_list, pot, forces, virial) - ELSEIF (vstyle == 2) THEN - CALL SG_getall(rc, nat, atoms, cell_h, cell_ih, index_list, n_list, pot, forces, virial) - ENDIF - IF (verbose) WRITE(*,*) " Calculated energy is ", pot - ENDIF - hasdata = .true. ! Signal that we have data ready to be passed back to the wrapper - ELSEIF (trim(header) == "GETFORCE") THEN ! The driver calculation is finished, it's time to send the results back to the wrapper - - ! Data must be re-formatted (and units converted) in the units and shapes used in the wrapper - DO i = 1, nat - msgbuffer(3*(i-1)+1:3*i) = forces(i,:) - ENDDO - virial = transpose(virial) - - CALL writebuffer(socket,"FORCEREADY ",MSGLEN) - CALL writebuffer(socket,pot,8) ! Writing the potential - CALL writebuffer(socket,nat,4) ! Writing the number of atoms - CALL writebuffer(socket,msgbuffer,3*nat*8) ! Writing the forces - CALL writebuffer(socket,virial,9*8) ! Writing the virial tensor, NOT divided by the volume - cbuf = 7 ! Size of the "extras" string - CALL writebuffer(socket,cbuf,4) ! This would write out the "extras" string, but in this case we only use a dummy string. - CALL writebuffer(socket,"nothing",7) - - hasdata = .false. - ELSE - WRITE(*,*) " Unexpected header ", header - CALL EXIT(-1) - ENDIF - ENDDO - IF (nat > 0) DEALLOCATE(atoms, forces, msgbuffer) - END PROGRAM diff --git a/tools/i-pi/drivers/sockets.c b/tools/i-pi/drivers/sockets.c deleted file mode 100644 index 6fda1b64ec..0000000000 --- a/tools/i-pi/drivers/sockets.c +++ /dev/null @@ -1,147 +0,0 @@ -/* A minimal wrapper for socket communication. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -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. - - -Contains both the functions that transmit data to the socket and read the data -back out again once finished, and the function which opens the socket initially. -Can be linked to a FORTRAN code that does not support sockets natively. - -Functions: - error: Prints an error message and then exits. - open_socket_: Opens a socket with the required host server, socket type and - port number. - write_buffer_: Writes a string to the socket. - read_buffer_: Reads data from the socket. -*/ - -#include -#include -#include -#include -#include -#include -#include -#include -#include - -void error(const char *msg) -// Prints an error message and then exits. -{ perror(msg); exit(-1); } - -void open_socket_(int *psockfd, int* inet, int* port, char* host) -/* Opens a socket. - -Note that fortran passes an extra argument for the string length, but this is -ignored here for C compatibility. - -Args: - psockfd: The id of the socket that will be created. - inet: An integer that determines whether the socket will be an inet or unix - domain socket. Gives unix if 0, inet otherwise. - port: The port number for the socket to be created. Low numbers are often - reserved for important channels, so use of numbers of 4 or more digits is - recommended. - host: The name of the host server. -*/ - -{ - int sockfd, portno, n; - struct hostent *server; - - struct sockaddr * psock; int ssock; - - if (*inet>0) - { // creates an internet socket - struct sockaddr_in serv_addr; psock=(struct sockaddr *)&serv_addr; ssock=sizeof(serv_addr); - sockfd = socket(AF_INET, SOCK_STREAM, 0); - if (sockfd < 0) error("Error opening socket"); - - server = gethostbyname(host); - if (server == NULL) - { - fprintf(stderr, "Error opening socket: no such host %s \n", host); - exit(-1); - } - - bzero((char *) &serv_addr, sizeof(serv_addr)); - serv_addr.sin_family = AF_INET; - bcopy((char *)server->h_addr, (char *)&serv_addr.sin_addr.s_addr, server->h_length); - serv_addr.sin_port = htons(*port); - if (connect(sockfd, psock, ssock) < 0) error("Error opening socket: wrong host address, or broken connection"); - } - else - { // creates a unix socket - struct sockaddr_un serv_addr; psock=(struct sockaddr *)&serv_addr; ssock=sizeof(serv_addr); - sockfd = socket(AF_UNIX, SOCK_STREAM, 0); - bzero((char *) &serv_addr, sizeof(serv_addr)); - serv_addr.sun_family = AF_UNIX; - strcpy(serv_addr.sun_path, "/tmp/ipi_"); - strcpy(serv_addr.sun_path+9, host); - if (connect(sockfd, psock, ssock) < 0) error("Error opening socket: wrong host address, or broken connection"); - } - - *psockfd=sockfd; -} - -void writebuffer_(int *psockfd, char *data, int* plen) -/* Writes to a socket. - -Args: - psockfd: The id of the socket that will be written to. - data: The data to be written to the socket. - plen: The length of the data in bytes. -*/ - -{ - int n; - int sockfd=*psockfd; - int len=*plen; - - n = write(sockfd,data,len); - if (n < 0) error("Error writing to socket: server has quit or connection broke"); -} - - -void readbuffer_(int *psockfd, char *data, int* plen) -/* Reads from a socket. - -Args: - psockfd: The id of the socket that will be read from. - data: The storage array for data read from the socket. - plen: The length of the data in bytes. -*/ - -{ - int n, nr; - int sockfd=*psockfd; - int len=*plen; - - n = nr = read(sockfd,data,len); - - while (nr>0 && n. - -.PHONY: all clean graphene h2o-piglet_2 h2o-piglet_4 h2o-piglet_8 h2o-rpc h2o-pimd -all: graphene h2o-piglet_2 h2o-piglet_4 h2o-piglet_8 h2o-rpc h2o-pimd - -LAMMPS:=../../../../../src/lmp_ubuntu -IPI:=../../../i-pi - -define run_lammps - for i in `seq 1 $1`; do \ - $(LAMMPS) < $2 & \ - done; -endef --include make.in - -graphene: - cd graphene; $(IPI) input.xml & \ - sleep 20; \ - $(call run_lammps,4,in.kappa.Graphene) \ - wait - -h2o-piglet_2: - cd h2o-piglet.2; $(IPI) input.xml & sleep 5; \ - $(call run_lammps,2,in.water) \ - wait - -h2o-piglet_4: - cd h2o-piglet.4; $(IPI) input.xml & sleep 5; \ - $(call run_lammps,4,in.water) \ - wait - -h2o-piglet_8: - cd h2o-piglet.8; $(IPI) input.xml & sleep 5; \ - $(call run_lammps,4,in.water) \ - wait - -h2o-pimd: - cd h2o-pimd; $(IPI) input.xml & sleep 5; \ - $(call run_lammps,4,in.water) \ - wait - -h2o-rpc: - cd h2o-pimd-rpc; $(IPI) input.xml & sleep 5; \ - $(call run_lammps,4,in.water_shortrange) \ - $(call run_lammps,1,in.water_longrange) \ - wait - -clean: - rm -f */gle_lammps.* */RESTART */EXIT */log.lammps; \ - cd h2o-pimd; \ - rm -f RESTART EXIT log.lammps no_rpc.*; cd ..; \ - cd h2o-pimd-rpc; \ - rm -f RESTART EXIT log.lammps rpc.*; cd ..; \ - cd graphene; \ - rm -f graph.* RESTART EXIT log.lammps graphene.lammpstraj nohup.out; cd .. diff --git a/tools/i-pi/examples/lammps/README b/tools/i-pi/examples/lammps/README deleted file mode 100644 index 0bb5a74fa6..0000000000 --- a/tools/i-pi/examples/lammps/README +++ /dev/null @@ -1,70 +0,0 @@ - -- Examples of i-PI working with LAMMPS -- - - -- Example with Tersoff graphene potential -- - - Uses the Tersoff parameters of Lindsay and Broido PRB 81, 205441 (2010) - to run a short simulation of graphene with the LAMMPS MD code. - - -- Example with the q-TIP4P-F water potential -- - - * This gives an example of water with the q-TIP4P-F potential - of Scott Habershon, Thomas E. Markland and David E. Manolopoulos, - J. Chem. Phys., 131, 024501, (2009). - - * State point: (N, V, T) = (216 water molecules, 43737 a_0**3, 298 K) - - * This demonstrates the convergence of the kinetic and potential energy - using the ring polymer contraction (RPC) method of Thomas E. Markland and - David E. Manolopoulos, J. Chem. Phys. 129, 024105, (2008), and - the PIGLET method of Michele Ceriotti and - David Manolopoulos, Phys. Rev. Lett., 109, 100604, (2012). - - -** Run the examples automatically: - - * First, it is necessary to patch and compile LAMMPS, and create a make.in - file containing the path to the executable and i-pi, e.g. - -LAMMPS:=~/bin/lmp_serial -IPI:=~/bin/i-pi - - * The runs can be done automatically using the Makefile provided. The make - targets are self-explanatory. To run the RPC example, for instance, just type: - -$ make h2o-rpc - - * To clean up output files: - -$ make clean - - -** Run the examples manually: - - * Go back to the example directory and run - -$ python path/i-pi input.xml - - the wrapper will start and sit waiting on the UDS /tmp/ipi. - - * Open a separate terminal and run the LAMMPS driver code using: - -$ path/lammps/src/lmp_serial < in.water - - For the RPC run, instead use: - -$ path/lammps/src/lmp_serial < in.water_longrange -$ path/lammps/src/lmp_serial < in.water_shortrange - - You can run multiple instances of the code; it is so fast that parallel - scaling won't be appreciable. - - * If your system does not support Unix domain sockets, just set in input.xml - port_no - - To make the client socket connect, the in.water file should - be changed so that it has the line: - - fix 1 all driver hostname port_no - - where hostname is the address the socket is binding to; either graphene, piglet_2, - piglet_4, piglet_8, rpc_long, rpc_short or no_rpc depending on the run. diff --git a/tools/i-pi/examples/lammps/h2o-piglet.2/data.water b/tools/i-pi/examples/lammps/h2o-piglet.2/data.water deleted file mode 100644 index 13c75e9933..0000000000 --- a/tools/i-pi/examples/lammps/h2o-piglet.2/data.water +++ /dev/null @@ -1,1331 +0,0 @@ -LAMMPS Description - - 648 atoms - 432 bonds - 216 angles - - 2 atom types - 1 bond types - 1 angle types - - 0 35.233 xlo xhi - 0 35.233 ylo yhi - 0 35.233 zlo zhi - -Masses - - 1 15.9994 - 2 1.0080 - -Bond Coeffs - - 1 1.78 0.2708585 -0.327738785 0.231328959 - -Angle Coeffs - - 1 0.0700 107.400000 - -Atoms - - 1 1 1 -1.1128 3.84600000 5.67200001 1.32300000 - 2 1 2 0.5564 2.97900000 7.05400000 0.85700000 - 3 1 2 0.5564 5.52500001 5.69700001 0.45100000 - 4 2 1 -1.1128 34.55700001 34.34100000 3.07800000 - 5 2 2 0.5564 33.72200001 34.68900000 4.84000001 - 6 2 2 0.5564 36.02900000 33.22000001 3.71100001 - 7 3 1 -1.1128 5.59100000 1.96299999 13.47700000 - 8 3 2 0.5564 7.26500000 1.86400000 13.85100001 - 9 3 2 0.5564 5.00899999 3.55500000 13.91599999 - 10 4 1 -1.1128 1.06000000 2.06100000 21.71800001 - 11 4 2 0.5564 0.75700000 0.26100000 21.82000000 - 12 4 2 0.5564 0.21300001 3.01299999 23.04700000 - 13 5 1 -1.1128 1.20000000 1.33700000 29.00599999 - 14 5 2 0.5564 0.81800000 1.88399999 30.73200000 - 15 5 2 0.5564 2.88300001 1.82500000 29.01100000 - 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176 1 527 526 528 - 177 1 530 529 531 - 178 1 533 532 534 - 179 1 536 535 537 - 180 1 539 538 540 - 181 1 542 541 543 - 182 1 545 544 546 - 183 1 548 547 549 - 184 1 551 550 552 - 185 1 554 553 555 - 186 1 557 556 558 - 187 1 560 559 561 - 188 1 563 562 564 - 189 1 566 565 567 - 190 1 569 568 570 - 191 1 572 571 573 - 192 1 575 574 576 - 193 1 578 577 579 - 194 1 581 580 582 - 195 1 584 583 585 - 196 1 587 586 588 - 197 1 590 589 591 - 198 1 593 592 594 - 199 1 596 595 597 - 200 1 599 598 600 - 201 1 602 601 603 - 202 1 605 604 606 - 203 1 608 607 609 - 204 1 611 610 612 - 205 1 614 613 615 - 206 1 617 616 618 - 207 1 620 619 621 - 208 1 623 622 624 - 209 1 626 625 627 - 210 1 629 628 630 - 211 1 632 631 633 - 212 1 635 634 636 - 213 1 638 637 639 - 214 1 641 640 642 - 215 1 644 643 645 - 216 1 647 646 648 diff --git a/tools/i-pi/examples/lammps/h2o-piglet.2/in.water b/tools/i-pi/examples/lammps/h2o-piglet.2/in.water deleted file mode 100644 index e810a02a75..0000000000 --- a/tools/i-pi/examples/lammps/h2o-piglet.2/in.water +++ /dev/null @@ -1,32 +0,0 @@ -units electron -atom_style full - -#pair_style lj/cut/coul/long 17.01 -pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 -#bond_style harmonic -bond_style class2 -angle_style harmonic -#kspace_style pppm 0.0001 -kspace_style pppm/tip4p 0.0001 - -read_data data.water -pair_coeff * * 0 0 -pair_coeff 1 1 0.000295147 5.96946 - -neighbor 2.0 bin - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi piglet_2 32344 unix - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/tools/i-pi/examples/lammps/h2o-piglet.2/input.xml b/tools/i-pi/examples/lammps/h2o-piglet.2/input.xml deleted file mode 100644 index 1dff8eb519..0000000000 --- a/tools/i-pi/examples/lammps/h2o-piglet.2/input.xml +++ /dev/null @@ -1,37 +0,0 @@ - - - water_298K.pdb - 298 - - - [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, kinetic_cv{kelvin}, potential{kelvin}, pressure_cv{megapascal}] - positions - - 500000 - 32344 - - -
piglet_2
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-6.447837508760e+1, -3.768899601800e+2, 3.002298898960e+2, -3.200807605760e+1, -9.321443096220e+1, 1.456848407112e+5, 2.242472021306e-6, -1.291218519198e+3, 2.139711935710e+0, -2.608106016078e+2, -8.237240093440e+1, -3.067013601100e+3, 5.531363469240e+0, -3.766729941280e+2, 2.242476256184e-6, 1.456018646376e+5 -] - - - - - 0.1 - 298 - - diff --git a/tools/i-pi/examples/lammps/h2o-piglet.2/water_298K.pdb b/tools/i-pi/examples/lammps/h2o-piglet.2/water_298K.pdb deleted file mode 100644 index e8509c868e..0000000000 --- a/tools/i-pi/examples/lammps/h2o-piglet.2/water_298K.pdb +++ /dev/null @@ -1,650 +0,0 @@ -CRYST 35.233 35.233 35.233 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 3.846 5.672 1.323 0.00 0.00 0 -ATOM 2 H 1 1 2.979 7.054 0.857 0.00 0.00 0 -ATOM 3 H 1 1 5.525 5.697 0.451 0.00 0.00 0 -ATOM 4 O 1 1 34.557 34.341 3.078 0.00 0.00 0 -ATOM 5 H 1 1 33.722 34.689 4.840 0.00 0.00 0 -ATOM 6 H 1 1 36.029 33.220 3.711 0.00 0.00 0 -ATOM 7 O 1 1 5.591 1.963 13.477 0.00 0.00 0 -ATOM 8 H 1 1 7.265 1.864 13.851 0.00 0.00 0 -ATOM 9 H 1 1 5.009 3.555 13.916 0.00 0.00 0 -ATOM 10 O 1 1 1.060 2.061 21.718 0.00 0.00 0 -ATOM 11 H 1 1 0.757 0.261 21.820 0.00 0.00 0 -ATOM 12 H 1 1 0.213 3.013 23.047 0.00 0.00 0 -ATOM 13 O 1 1 1.200 1.337 29.006 0.00 0.00 0 -ATOM 14 H 1 1 0.818 1.884 30.732 0.00 0.00 0 -ATOM 15 H 1 1 2.883 1.825 29.011 0.00 0.00 0 -ATOM 16 O 1 1 1.331 1.386 34.306 0.00 0.00 0 -ATOM 17 H 1 1 2.392 2.898 34.846 0.00 0.00 0 -ATOM 18 H 1 1 0.814 0.532 35.836 0.00 0.00 0 -ATOM 19 O 1 1 31.451 10.201 0.726 0.00 0.00 0 -ATOM 20 H 1 1 32.282 10.877 -0.750 0.00 0.00 0 -ATOM 21 H 1 1 30.920 11.594 1.677 0.00 0.00 0 -ATOM 22 O 1 1 0.836 10.808 4.298 0.00 0.00 0 -ATOM 23 H 1 1 0.305 10.643 2.793 0.00 0.00 0 -ATOM 24 H 1 1 -0.356 10.334 5.524 0.00 0.00 0 -ATOM 25 O 1 1 34.381 5.979 9.194 0.00 0.00 0 -ATOM 26 H 1 1 33.616 7.673 8.857 0.00 0.00 0 -ATOM 27 H 1 1 35.115 5.260 7.618 0.00 0.00 0 -ATOM 28 O 1 1 33.212 6.480 24.278 0.00 0.00 0 -ATOM 29 H 1 1 31.624 6.908 23.521 0.00 0.00 0 -ATOM 30 H 1 1 32.544 4.990 24.982 0.00 0.00 0 -ATOM 31 O 1 1 1.992 9.002 26.863 0.00 0.00 0 -ATOM 32 H 1 1 1.856 10.175 25.579 0.00 0.00 0 -ATOM 33 H 1 1 0.519 8.099 26.386 0.00 0.00 0 -ATOM 34 O 1 1 2.054 8.660 32.515 0.00 0.00 0 -ATOM 35 H 1 1 2.167 8.727 30.494 0.00 0.00 0 -ATOM 36 H 1 1 2.374 10.513 33.038 0.00 0.00 0 -ATOM 37 O 1 1 3.402 16.639 3.008 0.00 0.00 0 -ATOM 38 H 1 1 4.127 15.872 4.446 0.00 0.00 0 -ATOM 39 H 1 1 2.905 18.339 3.160 0.00 0.00 0 -ATOM 40 O 1 1 4.222 15.444 8.072 0.00 0.00 0 -ATOM 41 H 1 1 5.211 16.756 8.299 0.00 0.00 0 -ATOM 42 H 1 1 2.560 15.492 8.860 0.00 0.00 0 -ATOM 43 O 1 1 2.831 9.246 16.488 0.00 0.00 0 -ATOM 44 H 1 1 2.869 8.023 18.050 0.00 0.00 0 -ATOM 45 H 1 1 3.960 8.467 15.154 0.00 0.00 0 -ATOM 46 O 1 1 5.563 6.003 20.907 0.00 0.00 0 -ATOM 47 H 1 1 4.653 4.638 21.480 0.00 0.00 0 -ATOM 48 H 1 1 6.405 6.208 22.529 0.00 0.00 0 -ATOM 49 O 1 1 2.087 13.370 22.913 0.00 0.00 0 -ATOM 50 H 1 1 2.832 14.804 23.422 0.00 0.00 0 -ATOM 51 H 1 1 1.434 13.509 21.196 0.00 0.00 0 -ATOM 52 O 1 1 3.369 17.886 25.109 0.00 0.00 0 -ATOM 53 H 1 1 3.655 17.200 26.766 0.00 0.00 0 -ATOM 54 H 1 1 4.772 18.977 24.500 0.00 0.00 0 -ATOM 55 O 1 1 34.764 20.803 0.948 0.00 0.00 0 -ATOM 56 H 1 1 35.210 21.267 2.816 0.00 0.00 0 -ATOM 57 H 1 1 35.962 21.726 0.131 0.00 0.00 0 -ATOM 58 O 1 1 2.836 24.178 15.229 0.00 0.00 0 -ATOM 59 H 1 1 2.795 22.346 14.876 0.00 0.00 0 -ATOM 60 H 1 1 2.414 24.115 17.130 0.00 0.00 0 -ATOM 61 O 1 1 33.000 24.481 15.230 0.00 0.00 0 -ATOM 62 H 1 1 34.640 24.804 15.013 0.00 0.00 0 -ATOM 63 H 1 1 32.401 25.764 14.295 0.00 0.00 0 -ATOM 64 O 1 1 0.404 26.779 23.400 0.00 0.00 0 -ATOM 65 H 1 1 1.353 27.248 24.987 0.00 0.00 0 -ATOM 66 H 1 1 1.546 28.050 22.317 0.00 0.00 0 -ATOM 67 O 1 1 34.222 21.380 25.418 0.00 0.00 0 -ATOM 68 H 1 1 35.669 20.151 25.317 0.00 0.00 0 -ATOM 69 H 1 1 32.960 21.180 23.992 0.00 0.00 0 -ATOM 70 O 1 1 33.259 17.438 32.480 0.00 0.00 0 -ATOM 71 H 1 1 33.314 18.782 33.883 0.00 0.00 0 -ATOM 72 H 1 1 32.743 18.181 30.871 0.00 0.00 0 -ATOM 73 O 1 1 4.463 21.979 3.936 0.00 0.00 0 -ATOM 74 H 1 1 5.856 23.084 3.400 0.00 0.00 0 -ATOM 75 H 1 1 3.986 22.180 5.602 0.00 0.00 0 -ATOM 76 O 1 1 6.258 25.851 8.520 0.00 0.00 0 -ATOM 77 H 1 1 5.767 27.693 8.476 0.00 0.00 0 -ATOM 78 H 1 1 7.202 25.506 10.186 0.00 0.00 0 -ATOM 79 O 1 1 0.601 29.737 12.747 0.00 0.00 0 -ATOM 80 H 1 1 -0.685 30.842 12.350 0.00 0.00 0 -ATOM 81 H 1 1 1.336 30.716 14.031 0.00 0.00 0 -ATOM 82 O 1 1 7.563 28.191 24.333 0.00 0.00 0 -ATOM 83 H 1 1 9.201 28.828 24.684 0.00 0.00 0 -ATOM 84 H 1 1 7.381 27.621 22.799 0.00 0.00 0 -ATOM 85 O 1 1 3.653 27.109 27.772 0.00 0.00 0 -ATOM 86 H 1 1 5.126 27.015 26.772 0.00 0.00 0 -ATOM 87 H 1 1 3.031 28.756 27.698 0.00 0.00 0 -ATOM 88 O 1 1 2.596 23.991 32.476 0.00 0.00 0 -ATOM 89 H 1 1 2.879 24.791 30.859 0.00 0.00 0 -ATOM 90 H 1 1 4.003 22.913 32.701 0.00 0.00 0 -ATOM 91 O 1 1 3.083 31.317 3.644 0.00 0.00 0 -ATOM 92 H 1 1 4.133 30.589 2.539 0.00 0.00 0 -ATOM 93 H 1 1 4.218 32.173 5.037 0.00 0.00 0 -ATOM 94 O 1 1 4.661 30.555 9.368 0.00 0.00 0 -ATOM 95 H 1 1 3.184 29.843 10.132 0.00 0.00 0 -ATOM 96 H 1 1 4.358 32.448 9.126 0.00 0.00 0 -ATOM 97 O 1 1 3.465 32.537 15.778 0.00 0.00 0 -ATOM 98 H 1 1 5.072 31.819 15.903 0.00 0.00 0 -ATOM 99 H 1 1 4.055 34.257 15.284 0.00 0.00 0 -ATOM 100 O 1 1 4.215 29.153 20.317 0.00 0.00 0 -ATOM 101 H 1 1 3.658 30.176 18.842 0.00 0.00 0 -ATOM 102 H 1 1 4.959 30.291 21.449 0.00 0.00 0 -ATOM 103 O 1 1 1.126 31.333 28.768 0.00 0.00 0 -ATOM 104 H 1 1 2.395 31.124 29.925 0.00 0.00 0 -ATOM 105 H 1 1 0.768 33.092 28.898 0.00 0.00 0 -ATOM 106 O 1 1 4.881 32.616 32.302 0.00 0.00 0 -ATOM 107 H 1 1 6.588 32.911 31.725 0.00 0.00 0 -ATOM 108 H 1 1 4.486 34.037 33.249 0.00 0.00 0 -ATOM 109 O 1 1 8.962 5.556 0.151 0.00 0.00 0 -ATOM 110 H 1 1 9.652 6.991 0.859 0.00 0.00 0 -ATOM 111 H 1 1 9.173 4.477 1.645 0.00 0.00 0 -ATOM 112 O 1 1 1.833 3.518 5.679 0.00 0.00 0 -ATOM 113 H 1 1 2.889 2.731 6.788 0.00 0.00 0 -ATOM 114 H 1 1 2.789 4.187 4.147 0.00 0.00 0 -ATOM 115 O 1 1 10.510 34.726 13.073 0.00 0.00 0 -ATOM 116 H 1 1 11.920 34.118 11.919 0.00 0.00 0 -ATOM 117 H 1 1 11.295 34.968 14.741 0.00 0.00 0 -ATOM 118 O 1 1 7.212 0.042 22.454 0.00 0.00 0 -ATOM 119 H 1 1 6.924 0.470 24.172 0.00 0.00 0 -ATOM 120 H 1 1 8.319 1.228 21.653 0.00 0.00 0 -ATOM 121 O 1 1 6.365 2.010 27.544 0.00 0.00 0 -ATOM 122 H 1 1 5.954 3.585 26.852 0.00 0.00 0 -ATOM 123 H 1 1 7.758 2.549 28.696 0.00 0.00 0 -ATOM 124 O 1 1 10.833 3.140 30.787 0.00 0.00 0 -ATOM 125 H 1 1 12.697 2.975 30.867 0.00 0.00 0 -ATOM 126 H 1 1 10.389 3.700 32.404 0.00 0.00 0 -ATOM 127 O 1 1 8.684 9.342 3.912 0.00 0.00 0 -ATOM 128 H 1 1 6.985 9.256 4.773 0.00 0.00 0 -ATOM 129 H 1 1 8.684 10.809 3.011 0.00 0.00 0 -ATOM 130 O 1 1 4.873 9.919 7.707 0.00 0.00 0 -ATOM 131 H 1 1 3.698 9.771 6.194 0.00 0.00 0 -ATOM 132 H 1 1 5.047 11.961 7.624 0.00 0.00 0 -ATOM 133 O 1 1 10.031 5.018 9.699 0.00 0.00 0 -ATOM 134 H 1 1 9.675 3.382 10.340 0.00 0.00 0 -ATOM 135 H 1 1 9.132 5.987 10.825 0.00 0.00 0 -ATOM 136 O 1 1 11.246 3.918 21.929 0.00 0.00 0 -ATOM 137 H 1 1 12.614 2.770 22.341 0.00 0.00 0 -ATOM 138 H 1 1 12.073 5.686 21.497 0.00 0.00 0 -ATOM 139 O 1 1 6.825 7.164 25.708 0.00 0.00 0 -ATOM 140 H 1 1 8.036 8.374 25.980 0.00 0.00 0 -ATOM 141 H 1 1 5.206 7.900 25.891 0.00 0.00 0 -ATOM 142 O 1 1 10.171 12.811 0.295 0.00 0.00 0 -ATOM 143 H 1 1 10.033 12.818 -1.609 0.00 0.00 0 -ATOM 144 H 1 1 9.880 14.492 0.480 0.00 0.00 0 -ATOM 145 O 1 1 8.190 17.402 1.253 0.00 0.00 0 -ATOM 146 H 1 1 9.472 18.531 1.253 0.00 0.00 0 -ATOM 147 H 1 1 6.351 17.817 1.568 0.00 0.00 0 -ATOM 148 O 1 1 11.233 16.188 8.299 0.00 0.00 0 -ATOM 149 H 1 1 10.291 17.689 8.166 0.00 0.00 0 -ATOM 150 H 1 1 12.768 17.123 8.733 0.00 0.00 0 -ATOM 151 O 1 1 6.386 8.002 12.846 0.00 0.00 0 -ATOM 152 H 1 1 7.701 8.896 13.655 0.00 0.00 0 -ATOM 153 H 1 1 5.591 8.877 11.519 0.00 0.00 0 -ATOM 154 O 1 1 8.184 10.419 18.848 0.00 0.00 0 -ATOM 155 H 1 1 9.498 9.434 19.905 0.00 0.00 0 -ATOM 156 H 1 1 6.882 9.027 18.948 0.00 0.00 0 -ATOM 157 O 1 1 10.806 14.431 21.328 0.00 0.00 0 -ATOM 158 H 1 1 9.177 13.531 20.670 0.00 0.00 0 -ATOM 159 H 1 1 11.344 15.696 20.448 0.00 0.00 0 -ATOM 160 O 1 1 9.237 13.928 30.341 0.00 0.00 0 -ATOM 161 H 1 1 10.779 14.839 30.522 0.00 0.00 0 -ATOM 162 H 1 1 9.965 13.192 28.899 0.00 0.00 0 -ATOM 163 O 1 1 10.918 21.707 1.864 0.00 0.00 0 -ATOM 164 H 1 1 10.280 23.449 2.279 0.00 0.00 0 -ATOM 165 H 1 1 12.708 21.456 1.749 0.00 0.00 0 -ATOM 166 O 1 1 9.353 16.125 13.927 0.00 0.00 0 -ATOM 167 H 1 1 9.938 17.594 14.618 0.00 0.00 0 -ATOM 168 H 1 1 9.518 16.360 12.244 0.00 0.00 0 -ATOM 169 O 1 1 10.371 11.107 14.268 0.00 0.00 0 -ATOM 170 H 1 1 9.644 10.406 15.859 0.00 0.00 0 -ATOM 171 H 1 1 9.434 12.523 14.117 0.00 0.00 0 -ATOM 172 O 1 1 3.351 22.769 20.196 0.00 0.00 0 -ATOM 173 H 1 1 2.055 23.686 21.503 0.00 0.00 0 -ATOM 174 H 1 1 2.452 21.401 19.413 0.00 0.00 0 -ATOM 175 O 1 1 6.836 21.329 23.199 0.00 0.00 0 -ATOM 176 H 1 1 8.249 20.848 22.320 0.00 0.00 0 -ATOM 177 H 1 1 5.668 21.841 21.886 0.00 0.00 0 -ATOM 178 O 1 1 4.604 15.649 30.043 0.00 0.00 0 -ATOM 179 H 1 1 6.453 15.217 30.207 0.00 0.00 0 -ATOM 180 H 1 1 3.822 14.762 31.562 0.00 0.00 0 -ATOM 181 O 1 1 7.125 19.976 9.421 0.00 0.00 0 -ATOM 182 H 1 1 5.918 20.453 10.730 0.00 0.00 0 -ATOM 183 H 1 1 8.099 21.496 9.491 0.00 0.00 0 -ATOM 184 O 1 1 9.063 25.912 13.186 0.00 0.00 0 -ATOM 185 H 1 1 10.350 26.572 12.367 0.00 0.00 0 -ATOM 186 H 1 1 9.680 24.367 13.697 0.00 0.00 0 -ATOM 187 O 1 1 8.022 22.343 17.042 0.00 0.00 0 -ATOM 188 H 1 1 9.144 23.367 18.074 0.00 0.00 0 -ATOM 189 H 1 1 6.562 23.462 16.852 0.00 0.00 0 -ATOM 190 O 1 1 10.762 26.285 19.963 0.00 0.00 0 -ATOM 191 H 1 1 11.036 27.966 20.538 0.00 0.00 0 -ATOM 192 H 1 1 11.078 25.401 21.456 0.00 0.00 0 -ATOM 193 O 1 1 9.158 22.902 28.391 0.00 0.00 0 -ATOM 194 H 1 1 8.219 23.528 27.085 0.00 0.00 0 -ATOM 195 H 1 1 8.089 21.760 29.509 0.00 0.00 0 -ATOM 196 O 1 1 6.219 20.158 31.921 0.00 0.00 0 -ATOM 197 H 1 1 5.635 18.511 31.161 0.00 0.00 0 -ATOM 198 H 1 1 7.530 19.624 33.071 0.00 0.00 0 -ATOM 199 O 1 1 11.191 31.509 2.617 0.00 0.00 0 -ATOM 200 H 1 1 10.460 32.214 4.108 0.00 0.00 0 -ATOM 201 H 1 1 13.176 31.751 2.577 0.00 0.00 0 -ATOM 202 O 1 1 4.748 0.055 8.605 0.00 0.00 0 -ATOM 203 H 1 1 5.380 0.517 10.183 0.00 0.00 0 -ATOM 204 H 1 1 6.050 -0.306 7.480 0.00 0.00 0 -ATOM 205 O 1 1 8.695 30.809 15.731 0.00 0.00 0 -ATOM 206 H 1 1 9.189 32.103 14.495 0.00 0.00 0 -ATOM 207 H 1 1 8.447 29.069 14.868 0.00 0.00 0 -ATOM 208 O 1 1 10.128 31.402 20.766 0.00 0.00 0 -ATOM 209 H 1 1 9.456 30.905 19.155 0.00 0.00 0 -ATOM 210 H 1 1 9.020 32.731 21.415 0.00 0.00 0 -ATOM 211 O 1 1 12.238 30.162 25.837 0.00 0.00 0 -ATOM 212 H 1 1 11.418 30.908 27.110 0.00 0.00 0 -ATOM 213 H 1 1 12.396 31.331 24.678 0.00 0.00 0 -ATOM 214 O 1 1 10.395 32.537 30.624 0.00 0.00 0 -ATOM 215 H 1 1 11.042 34.339 30.751 0.00 0.00 0 -ATOM 216 H 1 1 11.378 31.486 31.538 0.00 0.00 0 -ATOM 217 O 1 1 10.438 3.626 5.087 0.00 0.00 0 -ATOM 218 H 1 1 12.435 4.082 5.136 0.00 0.00 0 -ATOM 219 H 1 1 9.822 4.284 6.681 0.00 0.00 0 -ATOM 220 O 1 1 14.762 3.401 13.776 0.00 0.00 0 -ATOM 221 H 1 1 16.518 3.824 13.376 0.00 0.00 0 -ATOM 222 H 1 1 13.752 4.757 12.964 0.00 0.00 0 -ATOM 223 O 1 1 12.382 1.012 17.643 0.00 0.00 0 -ATOM 224 H 1 1 13.346 1.997 16.444 0.00 0.00 0 -ATOM 225 H 1 1 11.931 2.133 18.998 0.00 0.00 0 -ATOM 226 O 1 1 15.278 1.293 24.559 0.00 0.00 0 -ATOM 227 H 1 1 16.071 0.946 26.365 0.00 0.00 0 -ATOM 228 H 1 1 15.794 0.199 23.499 0.00 0.00 0 -ATOM 229 O 1 1 22.226 31.627 24.712 0.00 0.00 0 -ATOM 230 H 1 1 23.338 32.595 23.876 0.00 0.00 0 -ATOM 231 H 1 1 22.161 30.053 24.132 0.00 0.00 0 -ATOM 232 O 1 1 15.640 1.847 32.717 0.00 0.00 0 -ATOM 233 H 1 1 17.488 2.473 31.874 0.00 0.00 0 -ATOM 234 H 1 1 16.403 0.869 34.267 0.00 0.00 0 -ATOM 235 O 1 1 14.858 10.199 2.754 0.00 0.00 0 -ATOM 236 H 1 1 13.360 10.712 2.282 0.00 0.00 0 -ATOM 237 H 1 1 14.560 9.316 4.559 0.00 0.00 0 -ATOM 238 O 1 1 15.717 8.469 10.739 0.00 0.00 0 -ATOM 239 H 1 1 17.323 9.581 10.875 0.00 0.00 0 -ATOM 240 H 1 1 14.574 9.631 10.221 0.00 0.00 0 -ATOM 241 O 1 1 15.248 10.398 16.525 0.00 0.00 0 -ATOM 242 H 1 1 16.324 9.181 16.149 0.00 0.00 0 -ATOM 243 H 1 1 14.172 10.488 15.098 0.00 0.00 0 -ATOM 244 O 1 1 13.226 8.438 20.801 0.00 0.00 0 -ATOM 245 H 1 1 14.043 8.996 19.295 0.00 0.00 0 -ATOM 246 H 1 1 14.661 7.802 22.093 0.00 0.00 0 -ATOM 247 O 1 1 10.173 10.961 25.875 0.00 0.00 0 -ATOM 248 H 1 1 11.477 10.223 26.940 0.00 0.00 0 -ATOM 249 H 1 1 11.269 10.738 24.343 0.00 0.00 0 -ATOM 250 O 1 1 12.792 7.737 29.173 0.00 0.00 0 -ATOM 251 H 1 1 12.199 6.038 29.475 0.00 0.00 0 -ATOM 252 H 1 1 14.427 7.450 29.617 0.00 0.00 0 -ATOM 253 O 1 1 15.180 19.498 3.578 0.00 0.00 0 -ATOM 254 H 1 1 14.883 17.596 4.080 0.00 0.00 0 -ATOM 255 H 1 1 16.754 19.579 2.626 0.00 0.00 0 -ATOM 256 O 1 1 12.517 11.093 7.701 0.00 0.00 0 -ATOM 257 H 1 1 12.224 12.778 7.555 0.00 0.00 0 -ATOM 258 H 1 1 11.150 10.393 7.057 0.00 0.00 0 -ATOM 259 O 1 1 16.266 16.271 10.758 0.00 0.00 0 -ATOM 260 H 1 1 16.507 15.795 12.768 0.00 0.00 0 -ATOM 261 H 1 1 17.725 16.977 10.292 0.00 0.00 0 -ATOM 262 O 1 1 14.069 18.399 18.897 0.00 0.00 0 -ATOM 263 H 1 1 15.513 17.523 18.155 0.00 0.00 0 -ATOM 264 H 1 1 14.958 18.709 20.673 0.00 0.00 0 -ATOM 265 O 1 1 14.099 15.480 25.510 0.00 0.00 0 -ATOM 266 H 1 1 13.698 16.872 26.938 0.00 0.00 0 -ATOM 267 H 1 1 12.567 15.379 24.444 0.00 0.00 0 -ATOM 268 O 1 1 13.309 17.574 30.292 0.00 0.00 0 -ATOM 269 H 1 1 14.937 16.934 30.810 0.00 0.00 0 -ATOM 270 H 1 1 13.969 19.494 30.012 0.00 0.00 0 -ATOM 271 O 1 1 18.371 23.257 0.925 0.00 0.00 0 -ATOM 272 H 1 1 19.479 23.480 2.321 0.00 0.00 0 -ATOM 273 H 1 1 19.087 24.325 -0.369 0.00 0.00 0 -ATOM 274 O 1 1 12.100 21.730 11.355 0.00 0.00 0 -ATOM 275 H 1 1 13.141 22.287 12.743 0.00 0.00 0 -ATOM 276 H 1 1 13.467 22.236 10.244 0.00 0.00 0 -ATOM 277 O 1 1 12.163 23.290 23.597 0.00 0.00 0 -ATOM 278 H 1 1 11.324 22.736 24.949 0.00 0.00 0 -ATOM 279 H 1 1 13.882 22.872 23.840 0.00 0.00 0 -ATOM 280 O 1 1 20.173 26.761 22.628 0.00 0.00 0 -ATOM 281 H 1 1 20.206 26.532 20.792 0.00 0.00 0 -ATOM 282 H 1 1 21.556 25.742 23.389 0.00 0.00 0 -ATOM 283 O 1 1 16.701 21.165 22.605 0.00 0.00 0 -ATOM 284 H 1 1 18.028 20.686 23.848 0.00 0.00 0 -ATOM 285 H 1 1 17.104 22.866 21.949 0.00 0.00 0 -ATOM 286 O 1 1 11.391 26.461 33.705 0.00 0.00 0 -ATOM 287 H 1 1 9.841 27.192 34.048 0.00 0.00 0 -ATOM 288 H 1 1 11.776 25.540 35.243 0.00 0.00 0 -ATOM 289 O 1 1 9.898 25.989 4.553 0.00 0.00 0 -ATOM 290 H 1 1 8.902 26.131 6.039 0.00 0.00 0 -ATOM 291 H 1 1 10.287 27.806 4.376 0.00 0.00 0 -ATOM 292 O 1 1 14.308 26.960 10.877 0.00 0.00 0 -ATOM 293 H 1 1 15.302 27.405 12.173 0.00 0.00 0 -ATOM 294 H 1 1 15.463 26.151 9.633 0.00 0.00 0 -ATOM 295 O 1 1 13.433 22.960 16.904 0.00 0.00 0 -ATOM 296 H 1 1 13.409 24.131 18.132 0.00 0.00 0 -ATOM 297 H 1 1 13.624 21.191 17.520 0.00 0.00 0 -ATOM 298 O 1 1 16.409 26.768 26.875 0.00 0.00 0 -ATOM 299 H 1 1 17.590 26.987 25.431 0.00 0.00 0 -ATOM 300 H 1 1 14.751 27.703 26.230 0.00 0.00 0 -ATOM 301 O 1 1 14.405 22.733 29.892 0.00 0.00 0 -ATOM 302 H 1 1 15.423 23.079 28.494 0.00 0.00 0 -ATOM 303 H 1 1 12.826 23.259 29.416 0.00 0.00 0 -ATOM 304 O 1 1 6.905 29.408 0.749 0.00 0.00 0 -ATOM 305 H 1 1 8.428 30.483 1.567 0.00 0.00 0 -ATOM 306 H 1 1 6.353 30.814 -0.444 0.00 0.00 0 -ATOM 307 O 1 1 9.189 34.159 6.509 0.00 0.00 0 -ATOM 308 H 1 1 10.198 34.193 8.002 0.00 0.00 0 -ATOM 309 H 1 1 9.890 35.692 5.785 0.00 0.00 0 -ATOM 310 O 1 1 14.256 32.316 9.369 0.00 0.00 0 -ATOM 311 H 1 1 15.733 32.867 9.486 0.00 0.00 0 -ATOM 312 H 1 1 14.754 30.670 10.090 0.00 0.00 0 -ATOM 313 O 1 1 14.714 30.841 16.516 0.00 0.00 0 -ATOM 314 H 1 1 13.748 29.551 17.279 0.00 0.00 0 -ATOM 315 H 1 1 13.218 31.933 16.614 0.00 0.00 0 -ATOM 316 O 1 1 18.409 33.641 20.611 0.00 0.00 0 -ATOM 317 H 1 1 19.601 32.274 21.115 0.00 0.00 0 -ATOM 318 H 1 1 17.360 32.655 19.518 0.00 0.00 0 -ATOM 319 O 1 1 16.062 28.638 32.207 0.00 0.00 0 -ATOM 320 H 1 1 14.648 27.958 33.253 0.00 0.00 0 -ATOM 321 H 1 1 15.752 28.014 30.522 0.00 0.00 0 -ATOM 322 O 1 1 16.200 30.895 1.473 0.00 0.00 0 -ATOM 323 H 1 1 16.626 29.968 -0.130 0.00 0.00 0 -ATOM 324 H 1 1 17.167 29.833 2.927 0.00 0.00 0 -ATOM 325 O 1 1 20.278 3.529 6.048 0.00 0.00 0 -ATOM 326 H 1 1 20.977 3.611 4.575 0.00 0.00 0 -ATOM 327 H 1 1 21.312 4.513 7.251 0.00 0.00 0 -ATOM 328 O 1 1 23.079 5.778 10.408 0.00 0.00 0 -ATOM 329 H 1 1 24.650 6.259 10.838 0.00 0.00 0 -ATOM 330 H 1 1 22.342 7.609 10.178 0.00 0.00 0 -ATOM 331 O 1 1 19.581 2.031 12.110 0.00 0.00 0 -ATOM 332 H 1 1 19.039 1.082 10.440 0.00 0.00 0 -ATOM 333 H 1 1 21.141 2.991 11.851 0.00 0.00 0 -ATOM 334 O 1 1 22.005 3.223 23.178 0.00 0.00 0 -ATOM 335 H 1 1 21.429 4.090 24.554 0.00 0.00 0 -ATOM 336 H 1 1 20.654 1.791 22.711 0.00 0.00 0 -ATOM 337 O 1 1 16.630 6.422 23.792 0.00 0.00 0 -ATOM 338 H 1 1 16.219 4.804 24.406 0.00 0.00 0 -ATOM 339 H 1 1 17.066 7.128 25.282 0.00 0.00 0 -ATOM 340 O 1 1 21.676 5.564 28.158 0.00 0.00 0 -ATOM 341 H 1 1 20.658 6.717 29.185 0.00 0.00 0 -ATOM 342 H 1 1 23.413 5.828 28.996 0.00 0.00 0 -ATOM 343 O 1 1 15.257 5.265 5.626 0.00 0.00 0 -ATOM 344 H 1 1 16.914 4.519 5.490 0.00 0.00 0 -ATOM 345 H 1 1 15.144 6.150 6.972 0.00 0.00 0 -ATOM 346 O 1 1 20.137 11.082 10.437 0.00 0.00 0 -ATOM 347 H 1 1 20.021 10.947 8.733 0.00 0.00 0 -ATOM 348 H 1 1 21.025 12.555 10.853 0.00 0.00 0 -ATOM 349 O 1 1 23.089 14.627 12.437 0.00 0.00 0 -ATOM 350 H 1 1 24.716 15.254 12.736 0.00 0.00 0 -ATOM 351 H 1 1 23.284 13.228 13.653 0.00 0.00 0 -ATOM 352 O 1 1 24.083 12.649 22.566 0.00 0.00 0 -ATOM 353 H 1 1 22.397 12.663 23.042 0.00 0.00 0 -ATOM 354 H 1 1 24.901 13.851 23.565 0.00 0.00 0 -ATOM 355 O 1 1 17.865 7.909 30.036 0.00 0.00 0 -ATOM 356 H 1 1 17.509 8.045 31.982 0.00 0.00 0 -ATOM 357 H 1 1 18.078 9.582 29.318 0.00 0.00 0 -ATOM 358 O 1 1 18.824 8.486 0.104 0.00 0.00 0 -ATOM 359 H 1 1 19.997 10.191 -0.057 0.00 0.00 0 -ATOM 360 H 1 1 17.077 8.998 0.779 0.00 0.00 0 -ATOM 361 O 1 1 20.122 9.143 5.343 0.00 0.00 0 -ATOM 362 H 1 1 19.373 8.819 3.821 0.00 0.00 0 -ATOM 363 H 1 1 21.998 8.776 5.128 0.00 0.00 0 -ATOM 364 O 1 1 16.413 14.459 5.855 0.00 0.00 0 -ATOM 365 H 1 1 15.536 13.007 5.239 0.00 0.00 0 -ATOM 366 H 1 1 16.006 14.725 7.737 0.00 0.00 0 -ATOM 367 O 1 1 17.561 15.066 15.654 0.00 0.00 0 -ATOM 368 H 1 1 17.575 13.398 16.055 0.00 0.00 0 -ATOM 369 H 1 1 18.978 15.828 16.400 0.00 0.00 0 -ATOM 370 O 1 1 26.374 17.047 24.817 0.00 0.00 0 -ATOM 371 H 1 1 27.983 17.098 25.632 0.00 0.00 0 -ATOM 372 H 1 1 25.629 18.751 24.919 0.00 0.00 0 -ATOM 373 O 1 1 19.784 12.960 28.706 0.00 0.00 0 -ATOM 374 H 1 1 21.662 13.055 28.871 0.00 0.00 0 -ATOM 375 H 1 1 19.545 14.070 27.143 0.00 0.00 0 -ATOM 376 O 1 1 17.891 16.733 32.499 0.00 0.00 0 -ATOM 377 H 1 1 18.327 15.240 31.277 0.00 0.00 0 -ATOM 378 H 1 1 18.633 18.335 31.693 0.00 0.00 0 -ATOM 379 O 1 1 23.733 23.024 1.663 0.00 0.00 0 -ATOM 380 H 1 1 24.800 24.052 2.776 0.00 0.00 0 -ATOM 381 H 1 1 24.693 22.618 0.198 0.00 0.00 0 -ATOM 382 O 1 1 20.789 18.440 9.443 0.00 0.00 0 -ATOM 383 H 1 1 20.766 17.257 7.881 0.00 0.00 0 -ATOM 384 H 1 1 21.896 17.345 10.385 0.00 0.00 0 -ATOM 385 O 1 1 21.574 17.493 17.838 0.00 0.00 0 -ATOM 386 H 1 1 20.597 18.955 17.218 0.00 0.00 0 -ATOM 387 H 1 1 22.538 16.874 16.251 0.00 0.00 0 -ATOM 388 O 1 1 19.168 14.748 24.131 0.00 0.00 0 -ATOM 389 H 1 1 19.711 16.390 23.712 0.00 0.00 0 -ATOM 390 H 1 1 17.429 14.695 24.403 0.00 0.00 0 -ATOM 391 O 1 1 22.149 20.198 24.977 0.00 0.00 0 -ATOM 392 H 1 1 21.639 20.924 26.486 0.00 0.00 0 -ATOM 393 H 1 1 22.656 21.657 24.411 0.00 0.00 0 -ATOM 394 O 1 1 20.565 20.792 29.600 0.00 0.00 0 -ATOM 395 H 1 1 22.264 20.409 30.214 0.00 0.00 0 -ATOM 396 H 1 1 20.548 22.408 30.597 0.00 0.00 0 -ATOM 397 O 1 1 20.802 26.547 9.615 0.00 0.00 0 -ATOM 398 H 1 1 20.099 27.984 8.338 0.00 0.00 0 -ATOM 399 H 1 1 21.277 27.539 11.325 0.00 0.00 0 -ATOM 400 O 1 1 16.283 23.589 7.779 0.00 0.00 0 -ATOM 401 H 1 1 16.093 21.973 6.712 0.00 0.00 0 -ATOM 402 H 1 1 17.901 22.971 8.154 0.00 0.00 0 -ATOM 403 O 1 1 18.469 29.798 13.568 0.00 0.00 0 -ATOM 404 H 1 1 19.712 31.216 13.506 0.00 0.00 0 -ATOM 405 H 1 1 16.872 30.343 14.396 0.00 0.00 0 -ATOM 406 O 1 1 18.790 21.712 16.060 0.00 0.00 0 -ATOM 407 H 1 1 19.878 23.090 16.485 0.00 0.00 0 -ATOM 408 H 1 1 17.201 22.326 15.819 0.00 0.00 0 -ATOM 409 O 1 1 21.747 26.084 16.349 0.00 0.00 0 -ATOM 410 H 1 1 20.783 27.021 15.300 0.00 0.00 0 -ATOM 411 H 1 1 22.705 27.328 17.206 0.00 0.00 0 -ATOM 412 O 1 1 20.769 26.211 32.050 0.00 0.00 0 -ATOM 413 H 1 1 21.488 27.404 33.328 0.00 0.00 0 -ATOM 414 H 1 1 18.989 26.710 32.145 0.00 0.00 0 -ATOM 415 O 1 1 19.820 29.181 5.559 0.00 0.00 0 -ATOM 416 H 1 1 20.991 29.509 4.109 0.00 0.00 0 -ATOM 417 H 1 1 19.431 31.018 6.221 0.00 0.00 0 -ATOM 418 O 1 1 19.240 33.867 7.993 0.00 0.00 0 -ATOM 419 H 1 1 19.107 35.039 6.604 0.00 0.00 0 -ATOM 420 H 1 1 20.697 33.671 9.063 0.00 0.00 0 -ATOM 421 O 1 1 22.511 34.976 15.793 0.00 0.00 0 -ATOM 422 H 1 1 23.716 36.163 16.603 0.00 0.00 0 -ATOM 423 H 1 1 21.699 36.150 14.467 0.00 0.00 0 -ATOM 424 O 1 1 22.622 30.284 19.069 0.00 0.00 0 -ATOM 425 H 1 1 22.049 31.351 17.725 0.00 0.00 0 -ATOM 426 H 1 1 24.411 30.773 19.576 0.00 0.00 0 -ATOM 427 O 1 1 18.639 33.611 28.369 0.00 0.00 0 -ATOM 428 H 1 1 18.226 32.159 29.103 0.00 0.00 0 -ATOM 429 H 1 1 19.906 33.008 27.158 0.00 0.00 0 -ATOM 430 O 1 1 22.520 1.325 31.926 0.00 0.00 0 -ATOM 431 H 1 1 22.803 2.668 30.796 0.00 0.00 0 -ATOM 432 H 1 1 21.045 0.425 31.122 0.00 0.00 0 -ATOM 433 O 1 1 21.754 3.789 1.159 0.00 0.00 0 -ATOM 434 H 1 1 22.085 2.785 -0.180 0.00 0.00 0 -ATOM 435 H 1 1 20.850 5.175 0.610 0.00 0.00 0 -ATOM 436 O 1 1 28.457 5.539 12.133 0.00 0.00 0 -ATOM 437 H 1 1 29.489 4.390 11.182 0.00 0.00 0 -ATOM 438 H 1 1 29.161 7.131 12.587 0.00 0.00 0 -ATOM 439 O 1 1 22.495 5.966 17.324 0.00 0.00 0 -ATOM 440 H 1 1 24.377 5.379 17.393 0.00 0.00 0 -ATOM 441 H 1 1 21.906 5.491 18.857 0.00 0.00 0 -ATOM 442 O 1 1 28.128 3.304 22.287 0.00 0.00 0 -ATOM 443 H 1 1 28.123 2.999 20.491 0.00 0.00 0 -ATOM 444 H 1 1 26.533 3.355 22.876 0.00 0.00 0 -ATOM 445 O 1 1 28.378 10.455 27.266 0.00 0.00 0 -ATOM 446 H 1 1 30.019 10.292 28.051 0.00 0.00 0 -ATOM 447 H 1 1 28.635 10.039 25.463 0.00 0.00 0 -ATOM 448 O 1 1 27.031 8.353 34.806 0.00 0.00 0 -ATOM 449 H 1 1 26.116 9.984 34.571 0.00 0.00 0 -ATOM 450 H 1 1 28.685 8.951 34.739 0.00 0.00 0 -ATOM 451 O 1 1 24.951 8.160 4.454 0.00 0.00 0 -ATOM 452 H 1 1 25.930 9.616 5.160 0.00 0.00 0 -ATOM 453 H 1 1 25.947 7.994 2.724 0.00 0.00 0 -ATOM 454 O 1 1 26.937 12.436 6.869 0.00 0.00 0 -ATOM 455 H 1 1 25.492 13.284 6.708 0.00 0.00 0 -ATOM 456 H 1 1 27.689 13.332 8.266 0.00 0.00 0 -ATOM 457 O 1 1 23.365 11.214 16.933 0.00 0.00 0 -ATOM 458 H 1 1 22.247 9.744 16.789 0.00 0.00 0 -ATOM 459 H 1 1 23.264 12.035 18.539 0.00 0.00 0 -ATOM 460 O 1 1 28.321 8.759 22.158 0.00 0.00 0 -ATOM 461 H 1 1 27.662 6.895 22.482 0.00 0.00 0 -ATOM 462 H 1 1 26.971 9.710 21.902 0.00 0.00 0 -ATOM 463 O 1 1 27.071 6.109 29.555 0.00 0.00 0 -ATOM 464 H 1 1 27.591 7.663 28.857 0.00 0.00 0 -ATOM 465 H 1 1 27.304 6.320 31.261 0.00 0.00 0 -ATOM 466 O 1 1 22.474 11.704 34.640 0.00 0.00 0 -ATOM 467 H 1 1 22.752 13.304 35.584 0.00 0.00 0 -ATOM 468 H 1 1 22.840 12.090 33.030 0.00 0.00 0 -ATOM 469 O 1 1 21.656 14.971 5.615 0.00 0.00 0 -ATOM 470 H 1 1 21.690 15.860 3.977 0.00 0.00 0 -ATOM 471 H 1 1 19.964 14.225 5.774 0.00 0.00 0 -ATOM 472 O 1 1 28.539 21.492 9.820 0.00 0.00 0 -ATOM 473 H 1 1 27.288 22.181 8.688 0.00 0.00 0 -ATOM 474 H 1 1 28.065 22.420 11.602 0.00 0.00 0 -ATOM 475 O 1 1 28.364 16.020 11.109 0.00 0.00 0 -ATOM 476 H 1 1 30.033 16.649 12.089 0.00 0.00 0 -ATOM 477 H 1 1 28.456 17.440 10.082 0.00 0.00 0 -ATOM 478 O 1 1 0.054 13.686 18.103 0.00 0.00 0 -ATOM 479 H 1 1 -1.714 12.928 18.841 0.00 0.00 0 -ATOM 480 H 1 1 1.008 12.429 17.383 0.00 0.00 0 -ATOM 481 O 1 1 24.636 12.894 29.957 0.00 0.00 0 -ATOM 482 H 1 1 25.906 13.914 31.183 0.00 0.00 0 -ATOM 483 H 1 1 25.641 11.609 29.162 0.00 0.00 0 -ATOM 484 O 1 1 21.548 17.250 0.749 0.00 0.00 0 -ATOM 485 H 1 1 21.843 19.026 0.905 0.00 0.00 0 -ATOM 486 H 1 1 20.385 16.716 -0.697 0.00 0.00 0 -ATOM 487 O 1 1 26.095 27.274 4.520 0.00 0.00 0 -ATOM 488 H 1 1 27.889 26.458 4.505 0.00 0.00 0 -ATOM 489 H 1 1 25.648 26.970 6.165 0.00 0.00 0 -ATOM 490 O 1 1 23.610 22.515 8.008 0.00 0.00 0 -ATOM 491 H 1 1 22.653 21.187 8.739 0.00 0.00 0 -ATOM 492 H 1 1 22.286 24.095 8.444 0.00 0.00 0 -ATOM 493 O 1 1 27.355 18.929 18.180 0.00 0.00 0 -ATOM 494 H 1 1 27.200 20.349 17.155 0.00 0.00 0 -ATOM 495 H 1 1 25.579 18.322 18.770 0.00 0.00 0 -ATOM 496 O 1 1 26.765 23.633 14.444 0.00 0.00 0 -ATOM 497 H 1 1 27.441 25.298 13.651 0.00 0.00 0 -ATOM 498 H 1 1 25.086 24.256 14.749 0.00 0.00 0 -ATOM 499 O 1 1 31.478 20.769 20.986 0.00 0.00 0 -ATOM 500 H 1 1 30.440 22.509 21.135 0.00 0.00 0 -ATOM 501 H 1 1 30.567 19.656 20.043 0.00 0.00 0 -ATOM 502 O 1 1 24.812 20.412 32.668 0.00 0.00 0 -ATOM 503 H 1 1 26.242 21.478 31.874 0.00 0.00 0 -ATOM 504 H 1 1 25.787 19.023 33.158 0.00 0.00 0 -ATOM 505 O 1 1 22.105 29.076 0.928 0.00 0.00 0 -ATOM 506 H 1 1 23.296 27.923 1.739 0.00 0.00 0 -ATOM 507 H 1 1 22.623 30.994 0.882 0.00 0.00 0 -ATOM 508 O 1 1 29.572 31.256 8.626 0.00 0.00 0 -ATOM 509 H 1 1 30.795 30.203 7.736 0.00 0.00 0 -ATOM 510 H 1 1 28.277 31.519 7.260 0.00 0.00 0 -ATOM 511 O 1 1 31.817 34.843 18.283 0.00 0.00 0 -ATOM 512 H 1 1 32.438 34.389 16.474 0.00 0.00 0 -ATOM 513 H 1 1 32.743 36.422 18.341 0.00 0.00 0 -ATOM 514 O 1 1 27.915 25.601 19.033 0.00 0.00 0 -ATOM 515 H 1 1 29.358 26.561 19.190 0.00 0.00 0 -ATOM 516 H 1 1 28.148 24.429 17.530 0.00 0.00 0 -ATOM 517 O 1 1 24.548 24.654 24.025 0.00 0.00 0 -ATOM 518 H 1 1 25.528 25.635 22.824 0.00 0.00 0 -ATOM 519 H 1 1 25.300 25.200 25.645 0.00 0.00 0 -ATOM 520 O 1 1 28.540 22.922 30.370 0.00 0.00 0 -ATOM 521 H 1 1 27.414 24.096 29.781 0.00 0.00 0 -ATOM 522 H 1 1 29.674 23.914 31.873 0.00 0.00 0 -ATOM 523 O 1 1 24.969 33.623 1.014 0.00 0.00 0 -ATOM 524 H 1 1 26.521 33.058 1.518 0.00 0.00 0 -ATOM 525 H 1 1 24.990 34.322 -0.683 0.00 0.00 0 -ATOM 526 O 1 1 23.075 32.171 11.324 0.00 0.00 0 -ATOM 527 H 1 1 23.316 32.775 13.097 0.00 0.00 0 -ATOM 528 H 1 1 24.460 33.203 10.662 0.00 0.00 0 -ATOM 529 O 1 1 27.497 2.736 17.224 0.00 0.00 0 -ATOM 530 H 1 1 28.397 3.415 15.715 0.00 0.00 0 -ATOM 531 H 1 1 28.234 1.233 17.412 0.00 0.00 0 -ATOM 532 O 1 1 26.369 33.060 22.077 0.00 0.00 0 -ATOM 533 H 1 1 26.170 34.746 22.264 0.00 0.00 0 -ATOM 534 H 1 1 27.592 32.404 23.321 0.00 0.00 0 -ATOM 535 O 1 1 30.221 30.950 25.843 0.00 0.00 0 -ATOM 536 H 1 1 30.305 29.038 26.208 0.00 0.00 0 -ATOM 537 H 1 1 30.363 31.979 27.414 0.00 0.00 0 -ATOM 538 O 1 1 24.973 26.732 28.607 0.00 0.00 0 -ATOM 539 H 1 1 25.385 28.369 29.248 0.00 0.00 0 -ATOM 540 H 1 1 23.330 26.597 29.234 0.00 0.00 0 -ATOM 541 O 1 1 32.165 4.857 2.258 0.00 0.00 0 -ATOM 542 H 1 1 32.417 6.195 1.157 0.00 0.00 0 -ATOM 543 H 1 1 32.615 3.727 1.112 0.00 0.00 0 -ATOM 544 O 1 1 28.067 3.533 5.217 0.00 0.00 0 -ATOM 545 H 1 1 26.960 4.447 4.158 0.00 0.00 0 -ATOM 546 H 1 1 29.875 3.863 4.448 0.00 0.00 0 -ATOM 547 O 1 1 33.279 2.782 13.028 0.00 0.00 0 -ATOM 548 H 1 1 33.708 3.955 11.817 0.00 0.00 0 -ATOM 549 H 1 1 33.656 3.545 14.631 0.00 0.00 0 -ATOM 550 O 1 1 34.278 4.944 17.492 0.00 0.00 0 -ATOM 551 H 1 1 33.438 6.563 17.876 0.00 0.00 0 -ATOM 552 H 1 1 34.906 4.452 18.995 0.00 0.00 0 -ATOM 553 O 1 1 32.363 1.908 26.092 0.00 0.00 0 -ATOM 554 H 1 1 31.941 1.683 24.268 0.00 0.00 0 -ATOM 555 H 1 1 33.850 1.390 26.904 0.00 0.00 0 -ATOM 556 O 1 1 27.982 0.418 28.241 0.00 0.00 0 -ATOM 557 H 1 1 27.516 2.080 28.309 0.00 0.00 0 -ATOM 558 H 1 1 29.593 0.176 27.299 0.00 0.00 0 -ATOM 559 O 1 1 28.845 14.672 2.724 0.00 0.00 0 -ATOM 560 H 1 1 27.963 13.930 4.139 0.00 0.00 0 -ATOM 561 H 1 1 30.386 15.714 3.379 0.00 0.00 0 -ATOM 562 O 1 1 28.083 10.618 14.298 0.00 0.00 0 -ATOM 563 H 1 1 28.623 12.160 13.293 0.00 0.00 0 -ATOM 564 H 1 1 26.486 11.015 15.379 0.00 0.00 0 -ATOM 565 O 1 1 33.867 10.545 13.306 0.00 0.00 0 -ATOM 566 H 1 1 35.165 9.612 13.810 0.00 0.00 0 -ATOM 567 H 1 1 33.615 10.270 11.513 0.00 0.00 0 -ATOM 568 O 1 1 31.790 9.696 18.223 0.00 0.00 0 -ATOM 569 H 1 1 30.484 9.334 19.421 0.00 0.00 0 -ATOM 570 H 1 1 30.834 10.096 16.929 0.00 0.00 0 -ATOM 571 O 1 1 30.141 15.006 21.532 0.00 0.00 0 -ATOM 572 H 1 1 28.565 15.594 22.099 0.00 0.00 0 -ATOM 573 H 1 1 30.942 14.253 23.077 0.00 0.00 0 -ATOM 574 O 1 1 32.798 10.732 30.680 0.00 0.00 0 -ATOM 575 H 1 1 34.073 9.528 30.799 0.00 0.00 0 -ATOM 576 H 1 1 32.991 11.512 28.983 0.00 0.00 0 -ATOM 577 O 1 1 33.652 16.265 5.086 0.00 0.00 0 -ATOM 578 H 1 1 35.399 16.239 4.730 0.00 0.00 0 -ATOM 579 H 1 1 33.503 17.939 5.631 0.00 0.00 0 -ATOM 580 O 1 1 31.947 10.799 7.943 0.00 0.00 0 -ATOM 581 H 1 1 29.894 10.549 7.619 0.00 0.00 0 -ATOM 582 H 1 1 32.271 12.414 7.075 0.00 0.00 0 -ATOM 583 O 1 1 0.329 15.516 11.746 0.00 0.00 0 -ATOM 584 H 1 1 -0.446 14.249 12.939 0.00 0.00 0 -ATOM 585 H 1 1 -0.685 17.018 11.935 0.00 0.00 0 -ATOM 586 O 1 1 4.262 19.165 14.308 0.00 0.00 0 -ATOM 587 H 1 1 3.579 17.691 14.920 0.00 0.00 0 -ATOM 588 H 1 1 5.723 19.183 15.204 0.00 0.00 0 -ATOM 589 O 1 1 32.995 13.546 25.948 0.00 0.00 0 -ATOM 590 H 1 1 32.167 15.060 26.787 0.00 0.00 0 -ATOM 591 H 1 1 34.425 13.800 25.007 0.00 0.00 0 -ATOM 592 O 1 1 1.773 13.524 34.037 0.00 0.00 0 -ATOM 593 H 1 1 0.227 14.409 33.446 0.00 0.00 0 -ATOM 594 H 1 1 2.167 14.670 35.511 0.00 0.00 0 -ATOM 595 O 1 1 33.029 20.529 7.247 0.00 0.00 0 -ATOM 596 H 1 1 34.388 21.414 8.003 0.00 0.00 0 -ATOM 597 H 1 1 31.451 20.831 8.182 0.00 0.00 0 -ATOM 598 O 1 1 2.037 24.250 10.251 0.00 0.00 0 -ATOM 599 H 1 1 3.743 25.008 9.876 0.00 0.00 0 -ATOM 600 H 1 1 1.894 25.043 11.903 0.00 0.00 0 -ATOM 601 O 1 1 32.753 19.259 13.976 0.00 0.00 0 -ATOM 602 H 1 1 32.792 20.886 13.792 0.00 0.00 0 -ATOM 603 H 1 1 34.334 18.799 14.976 0.00 0.00 0 -ATOM 604 O 1 1 0.396 18.673 18.699 0.00 0.00 0 -ATOM 605 H 1 1 -1.211 18.950 19.127 0.00 0.00 0 -ATOM 606 H 1 1 0.469 16.977 18.436 0.00 0.00 0 -ATOM 607 O 1 1 30.855 18.370 27.959 0.00 0.00 0 -ATOM 608 H 1 1 29.759 19.681 28.690 0.00 0.00 0 -ATOM 609 H 1 1 32.103 19.477 26.763 0.00 0.00 0 -ATOM 610 O 1 1 27.723 15.992 33.091 0.00 0.00 0 -ATOM 611 H 1 1 29.390 16.423 32.192 0.00 0.00 0 -ATOM 612 H 1 1 27.801 15.859 34.804 0.00 0.00 0 -ATOM 613 O 1 1 31.068 27.895 3.348 0.00 0.00 0 -ATOM 614 H 1 1 32.517 27.825 4.610 0.00 0.00 0 -ATOM 615 H 1 1 31.529 29.459 2.324 0.00 0.00 0 -ATOM 616 O 1 1 35.039 28.008 6.663 0.00 0.00 0 -ATOM 617 H 1 1 35.966 26.934 7.683 0.00 0.00 0 -ATOM 618 H 1 1 36.055 28.336 5.336 0.00 0.00 0 -ATOM 619 O 1 1 29.356 28.196 13.025 0.00 0.00 0 -ATOM 620 H 1 1 29.210 29.335 14.589 0.00 0.00 0 -ATOM 621 H 1 1 28.874 29.629 11.867 0.00 0.00 0 -ATOM 622 O 1 1 32.386 28.434 18.961 0.00 0.00 0 -ATOM 623 H 1 1 33.368 28.574 20.411 0.00 0.00 0 -ATOM 624 H 1 1 33.410 27.406 17.949 0.00 0.00 0 -ATOM 625 O 1 1 30.898 25.390 25.799 0.00 0.00 0 -ATOM 626 H 1 1 32.369 25.913 24.580 0.00 0.00 0 -ATOM 627 H 1 1 31.317 24.075 27.029 0.00 0.00 0 -ATOM 628 O 1 1 32.259 25.611 33.104 0.00 0.00 0 -ATOM 629 H 1 1 32.238 25.736 34.806 0.00 0.00 0 -ATOM 630 H 1 1 33.920 25.042 32.775 0.00 0.00 0 -ATOM 631 O 1 1 30.290 32.645 1.341 0.00 0.00 0 -ATOM 632 H 1 1 29.949 32.793 -0.430 0.00 0.00 0 -ATOM 633 H 1 1 31.762 33.340 1.847 0.00 0.00 0 -ATOM 634 O 1 1 25.536 34.235 6.469 0.00 0.00 0 -ATOM 635 H 1 1 25.716 36.059 6.651 0.00 0.00 0 -ATOM 636 H 1 1 25.283 33.866 4.895 0.00 0.00 0 -ATOM 637 O 1 1 31.674 33.161 13.106 0.00 0.00 0 -ATOM 638 H 1 1 31.793 34.863 13.281 0.00 0.00 0 -ATOM 639 H 1 1 30.425 32.928 11.783 0.00 0.00 0 -ATOM 640 O 1 1 33.844 32.668 22.296 0.00 0.00 0 -ATOM 641 H 1 1 32.750 32.234 23.524 0.00 0.00 0 -ATOM 642 H 1 1 32.917 32.875 20.736 0.00 0.00 0 -ATOM 643 O 1 1 31.603 30.542 30.805 0.00 0.00 0 -ATOM 644 H 1 1 33.451 30.804 30.468 0.00 0.00 0 -ATOM 645 H 1 1 31.575 28.816 31.756 0.00 0.00 0 -ATOM 646 O 1 1 26.295 31.235 30.599 0.00 0.00 0 -ATOM 647 H 1 1 27.834 30.515 30.607 0.00 0.00 0 -ATOM 648 H 1 1 26.362 32.920 29.856 0.00 0.00 0 -END diff --git a/tools/i-pi/examples/lammps/h2o-piglet.4/data.water b/tools/i-pi/examples/lammps/h2o-piglet.4/data.water deleted file mode 100644 index 13c75e9933..0000000000 --- a/tools/i-pi/examples/lammps/h2o-piglet.4/data.water +++ /dev/null @@ -1,1331 +0,0 @@ -LAMMPS Description - - 648 atoms - 432 bonds - 216 angles - - 2 atom types - 1 bond types - 1 angle types - - 0 35.233 xlo xhi - 0 35.233 ylo yhi - 0 35.233 zlo zhi - -Masses - - 1 15.9994 - 2 1.0080 - -Bond Coeffs - - 1 1.78 0.2708585 -0.327738785 0.231328959 - -Angle Coeffs - - 1 0.0700 107.400000 - -Atoms - - 1 1 1 -1.1128 3.84600000 5.67200001 1.32300000 - 2 1 2 0.5564 2.97900000 7.05400000 0.85700000 - 3 1 2 0.5564 5.52500001 5.69700001 0.45100000 - 4 2 1 -1.1128 34.55700001 34.34100000 3.07800000 - 5 2 2 0.5564 33.72200001 34.68900000 4.84000001 - 6 2 2 0.5564 36.02900000 33.22000001 3.71100001 - 7 3 1 -1.1128 5.59100000 1.96299999 13.47700000 - 8 3 2 0.5564 7.26500000 1.86400000 13.85100001 - 9 3 2 0.5564 5.00899999 3.55500000 13.91599999 - 10 4 1 -1.1128 1.06000000 2.06100000 21.71800001 - 11 4 2 0.5564 0.75700000 0.26100000 21.82000000 - 12 4 2 0.5564 0.21300001 3.01299999 23.04700000 - 13 5 1 -1.1128 1.20000000 1.33700000 29.00599999 - 14 5 2 0.5564 0.81800000 1.88399999 30.73200000 - 15 5 2 0.5564 2.88300001 1.82500000 29.01100000 - 16 6 1 -1.1128 1.33100001 1.38599999 34.30600001 - 17 6 2 0.5564 2.39200001 2.89799999 34.84600000 - 18 6 2 0.5564 0.81400000 0.53200001 35.83600000 - 19 7 1 -1.1128 31.45100000 10.20100000 0.72599999 - 20 7 2 0.5564 32.28199999 10.87699999 -0.75000000 - 21 7 2 0.5564 30.91999999 11.59399999 1.67700000 - 22 8 1 -1.1128 0.83600000 10.80800001 4.29800000 - 23 8 2 0.5564 0.30500000 10.64300001 2.79300000 - 24 8 2 0.5564 -0.35600001 10.33400000 5.52400000 - 25 9 1 -1.1128 34.38100001 5.97900000 9.19400000 - 26 9 2 0.5564 33.61600000 7.67300000 8.85700000 - 27 9 2 0.5564 35.11500000 5.25999999 7.61800001 - 28 10 1 -1.1128 33.21200000 6.48000000 24.27799999 - 29 10 2 0.5564 31.62400000 6.90800001 23.52100001 - 30 10 2 0.5564 32.54400000 4.99000000 24.98200000 - 31 11 1 -1.1128 1.99200000 9.00199999 26.86300000 - 32 11 2 0.5564 1.85600000 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612 - 205 1 614 613 615 - 206 1 617 616 618 - 207 1 620 619 621 - 208 1 623 622 624 - 209 1 626 625 627 - 210 1 629 628 630 - 211 1 632 631 633 - 212 1 635 634 636 - 213 1 638 637 639 - 214 1 641 640 642 - 215 1 644 643 645 - 216 1 647 646 648 diff --git a/tools/i-pi/examples/lammps/h2o-piglet.4/in.water b/tools/i-pi/examples/lammps/h2o-piglet.4/in.water deleted file mode 100644 index c43fe7c15c..0000000000 --- a/tools/i-pi/examples/lammps/h2o-piglet.4/in.water +++ /dev/null @@ -1,32 +0,0 @@ -units electron -atom_style full - -#pair_style lj/cut/coul/long 17.01 -pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 -#bond_style harmonic -bond_style class2 -angle_style harmonic -#kspace_style pppm 0.0001 -kspace_style pppm/tip4p 0.0001 - -read_data data.water -pair_coeff * * 0 0 -pair_coeff 1 1 0.000295147 5.96946 - -neighbor 2.0 bin - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi piglet_4 32343 unix - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/tools/i-pi/examples/lammps/h2o-piglet.4/input.xml b/tools/i-pi/examples/lammps/h2o-piglet.4/input.xml deleted file mode 100644 index af3b01a1d3..0000000000 --- a/tools/i-pi/examples/lammps/h2o-piglet.4/input.xml +++ /dev/null @@ -1,40 +0,0 @@ - - - water_298K.pdb - 298 - - - [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, kinetic_cv{kelvin}, potential{kelvin}, pressure_cv{megapascal}] - positions - - 500000 - 32343 - - -
piglet_4
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-ATOM 2 H 1 1 2.979 7.054 0.857 0.00 0.00 0 -ATOM 3 H 1 1 5.525 5.697 0.451 0.00 0.00 0 -ATOM 4 O 1 1 34.557 34.341 3.078 0.00 0.00 0 -ATOM 5 H 1 1 33.722 34.689 4.840 0.00 0.00 0 -ATOM 6 H 1 1 36.029 33.220 3.711 0.00 0.00 0 -ATOM 7 O 1 1 5.591 1.963 13.477 0.00 0.00 0 -ATOM 8 H 1 1 7.265 1.864 13.851 0.00 0.00 0 -ATOM 9 H 1 1 5.009 3.555 13.916 0.00 0.00 0 -ATOM 10 O 1 1 1.060 2.061 21.718 0.00 0.00 0 -ATOM 11 H 1 1 0.757 0.261 21.820 0.00 0.00 0 -ATOM 12 H 1 1 0.213 3.013 23.047 0.00 0.00 0 -ATOM 13 O 1 1 1.200 1.337 29.006 0.00 0.00 0 -ATOM 14 H 1 1 0.818 1.884 30.732 0.00 0.00 0 -ATOM 15 H 1 1 2.883 1.825 29.011 0.00 0.00 0 -ATOM 16 O 1 1 1.331 1.386 34.306 0.00 0.00 0 -ATOM 17 H 1 1 2.392 2.898 34.846 0.00 0.00 0 -ATOM 18 H 1 1 0.814 0.532 35.836 0.00 0.00 0 -ATOM 19 O 1 1 31.451 10.201 0.726 0.00 0.00 0 -ATOM 20 H 1 1 32.282 10.877 -0.750 0.00 0.00 0 -ATOM 21 H 1 1 30.920 11.594 1.677 0.00 0.00 0 -ATOM 22 O 1 1 0.836 10.808 4.298 0.00 0.00 0 -ATOM 23 H 1 1 0.305 10.643 2.793 0.00 0.00 0 -ATOM 24 H 1 1 -0.356 10.334 5.524 0.00 0.00 0 -ATOM 25 O 1 1 34.381 5.979 9.194 0.00 0.00 0 -ATOM 26 H 1 1 33.616 7.673 8.857 0.00 0.00 0 -ATOM 27 H 1 1 35.115 5.260 7.618 0.00 0.00 0 -ATOM 28 O 1 1 33.212 6.480 24.278 0.00 0.00 0 -ATOM 29 H 1 1 31.624 6.908 23.521 0.00 0.00 0 -ATOM 30 H 1 1 32.544 4.990 24.982 0.00 0.00 0 -ATOM 31 O 1 1 1.992 9.002 26.863 0.00 0.00 0 -ATOM 32 H 1 1 1.856 10.175 25.579 0.00 0.00 0 -ATOM 33 H 1 1 0.519 8.099 26.386 0.00 0.00 0 -ATOM 34 O 1 1 2.054 8.660 32.515 0.00 0.00 0 -ATOM 35 H 1 1 2.167 8.727 30.494 0.00 0.00 0 -ATOM 36 H 1 1 2.374 10.513 33.038 0.00 0.00 0 -ATOM 37 O 1 1 3.402 16.639 3.008 0.00 0.00 0 -ATOM 38 H 1 1 4.127 15.872 4.446 0.00 0.00 0 -ATOM 39 H 1 1 2.905 18.339 3.160 0.00 0.00 0 -ATOM 40 O 1 1 4.222 15.444 8.072 0.00 0.00 0 -ATOM 41 H 1 1 5.211 16.756 8.299 0.00 0.00 0 -ATOM 42 H 1 1 2.560 15.492 8.860 0.00 0.00 0 -ATOM 43 O 1 1 2.831 9.246 16.488 0.00 0.00 0 -ATOM 44 H 1 1 2.869 8.023 18.050 0.00 0.00 0 -ATOM 45 H 1 1 3.960 8.467 15.154 0.00 0.00 0 -ATOM 46 O 1 1 5.563 6.003 20.907 0.00 0.00 0 -ATOM 47 H 1 1 4.653 4.638 21.480 0.00 0.00 0 -ATOM 48 H 1 1 6.405 6.208 22.529 0.00 0.00 0 -ATOM 49 O 1 1 2.087 13.370 22.913 0.00 0.00 0 -ATOM 50 H 1 1 2.832 14.804 23.422 0.00 0.00 0 -ATOM 51 H 1 1 1.434 13.509 21.196 0.00 0.00 0 -ATOM 52 O 1 1 3.369 17.886 25.109 0.00 0.00 0 -ATOM 53 H 1 1 3.655 17.200 26.766 0.00 0.00 0 -ATOM 54 H 1 1 4.772 18.977 24.500 0.00 0.00 0 -ATOM 55 O 1 1 34.764 20.803 0.948 0.00 0.00 0 -ATOM 56 H 1 1 35.210 21.267 2.816 0.00 0.00 0 -ATOM 57 H 1 1 35.962 21.726 0.131 0.00 0.00 0 -ATOM 58 O 1 1 2.836 24.178 15.229 0.00 0.00 0 -ATOM 59 H 1 1 2.795 22.346 14.876 0.00 0.00 0 -ATOM 60 H 1 1 2.414 24.115 17.130 0.00 0.00 0 -ATOM 61 O 1 1 33.000 24.481 15.230 0.00 0.00 0 -ATOM 62 H 1 1 34.640 24.804 15.013 0.00 0.00 0 -ATOM 63 H 1 1 32.401 25.764 14.295 0.00 0.00 0 -ATOM 64 O 1 1 0.404 26.779 23.400 0.00 0.00 0 -ATOM 65 H 1 1 1.353 27.248 24.987 0.00 0.00 0 -ATOM 66 H 1 1 1.546 28.050 22.317 0.00 0.00 0 -ATOM 67 O 1 1 34.222 21.380 25.418 0.00 0.00 0 -ATOM 68 H 1 1 35.669 20.151 25.317 0.00 0.00 0 -ATOM 69 H 1 1 32.960 21.180 23.992 0.00 0.00 0 -ATOM 70 O 1 1 33.259 17.438 32.480 0.00 0.00 0 -ATOM 71 H 1 1 33.314 18.782 33.883 0.00 0.00 0 -ATOM 72 H 1 1 32.743 18.181 30.871 0.00 0.00 0 -ATOM 73 O 1 1 4.463 21.979 3.936 0.00 0.00 0 -ATOM 74 H 1 1 5.856 23.084 3.400 0.00 0.00 0 -ATOM 75 H 1 1 3.986 22.180 5.602 0.00 0.00 0 -ATOM 76 O 1 1 6.258 25.851 8.520 0.00 0.00 0 -ATOM 77 H 1 1 5.767 27.693 8.476 0.00 0.00 0 -ATOM 78 H 1 1 7.202 25.506 10.186 0.00 0.00 0 -ATOM 79 O 1 1 0.601 29.737 12.747 0.00 0.00 0 -ATOM 80 H 1 1 -0.685 30.842 12.350 0.00 0.00 0 -ATOM 81 H 1 1 1.336 30.716 14.031 0.00 0.00 0 -ATOM 82 O 1 1 7.563 28.191 24.333 0.00 0.00 0 -ATOM 83 H 1 1 9.201 28.828 24.684 0.00 0.00 0 -ATOM 84 H 1 1 7.381 27.621 22.799 0.00 0.00 0 -ATOM 85 O 1 1 3.653 27.109 27.772 0.00 0.00 0 -ATOM 86 H 1 1 5.126 27.015 26.772 0.00 0.00 0 -ATOM 87 H 1 1 3.031 28.756 27.698 0.00 0.00 0 -ATOM 88 O 1 1 2.596 23.991 32.476 0.00 0.00 0 -ATOM 89 H 1 1 2.879 24.791 30.859 0.00 0.00 0 -ATOM 90 H 1 1 4.003 22.913 32.701 0.00 0.00 0 -ATOM 91 O 1 1 3.083 31.317 3.644 0.00 0.00 0 -ATOM 92 H 1 1 4.133 30.589 2.539 0.00 0.00 0 -ATOM 93 H 1 1 4.218 32.173 5.037 0.00 0.00 0 -ATOM 94 O 1 1 4.661 30.555 9.368 0.00 0.00 0 -ATOM 95 H 1 1 3.184 29.843 10.132 0.00 0.00 0 -ATOM 96 H 1 1 4.358 32.448 9.126 0.00 0.00 0 -ATOM 97 O 1 1 3.465 32.537 15.778 0.00 0.00 0 -ATOM 98 H 1 1 5.072 31.819 15.903 0.00 0.00 0 -ATOM 99 H 1 1 4.055 34.257 15.284 0.00 0.00 0 -ATOM 100 O 1 1 4.215 29.153 20.317 0.00 0.00 0 -ATOM 101 H 1 1 3.658 30.176 18.842 0.00 0.00 0 -ATOM 102 H 1 1 4.959 30.291 21.449 0.00 0.00 0 -ATOM 103 O 1 1 1.126 31.333 28.768 0.00 0.00 0 -ATOM 104 H 1 1 2.395 31.124 29.925 0.00 0.00 0 -ATOM 105 H 1 1 0.768 33.092 28.898 0.00 0.00 0 -ATOM 106 O 1 1 4.881 32.616 32.302 0.00 0.00 0 -ATOM 107 H 1 1 6.588 32.911 31.725 0.00 0.00 0 -ATOM 108 H 1 1 4.486 34.037 33.249 0.00 0.00 0 -ATOM 109 O 1 1 8.962 5.556 0.151 0.00 0.00 0 -ATOM 110 H 1 1 9.652 6.991 0.859 0.00 0.00 0 -ATOM 111 H 1 1 9.173 4.477 1.645 0.00 0.00 0 -ATOM 112 O 1 1 1.833 3.518 5.679 0.00 0.00 0 -ATOM 113 H 1 1 2.889 2.731 6.788 0.00 0.00 0 -ATOM 114 H 1 1 2.789 4.187 4.147 0.00 0.00 0 -ATOM 115 O 1 1 10.510 34.726 13.073 0.00 0.00 0 -ATOM 116 H 1 1 11.920 34.118 11.919 0.00 0.00 0 -ATOM 117 H 1 1 11.295 34.968 14.741 0.00 0.00 0 -ATOM 118 O 1 1 7.212 0.042 22.454 0.00 0.00 0 -ATOM 119 H 1 1 6.924 0.470 24.172 0.00 0.00 0 -ATOM 120 H 1 1 8.319 1.228 21.653 0.00 0.00 0 -ATOM 121 O 1 1 6.365 2.010 27.544 0.00 0.00 0 -ATOM 122 H 1 1 5.954 3.585 26.852 0.00 0.00 0 -ATOM 123 H 1 1 7.758 2.549 28.696 0.00 0.00 0 -ATOM 124 O 1 1 10.833 3.140 30.787 0.00 0.00 0 -ATOM 125 H 1 1 12.697 2.975 30.867 0.00 0.00 0 -ATOM 126 H 1 1 10.389 3.700 32.404 0.00 0.00 0 -ATOM 127 O 1 1 8.684 9.342 3.912 0.00 0.00 0 -ATOM 128 H 1 1 6.985 9.256 4.773 0.00 0.00 0 -ATOM 129 H 1 1 8.684 10.809 3.011 0.00 0.00 0 -ATOM 130 O 1 1 4.873 9.919 7.707 0.00 0.00 0 -ATOM 131 H 1 1 3.698 9.771 6.194 0.00 0.00 0 -ATOM 132 H 1 1 5.047 11.961 7.624 0.00 0.00 0 -ATOM 133 O 1 1 10.031 5.018 9.699 0.00 0.00 0 -ATOM 134 H 1 1 9.675 3.382 10.340 0.00 0.00 0 -ATOM 135 H 1 1 9.132 5.987 10.825 0.00 0.00 0 -ATOM 136 O 1 1 11.246 3.918 21.929 0.00 0.00 0 -ATOM 137 H 1 1 12.614 2.770 22.341 0.00 0.00 0 -ATOM 138 H 1 1 12.073 5.686 21.497 0.00 0.00 0 -ATOM 139 O 1 1 6.825 7.164 25.708 0.00 0.00 0 -ATOM 140 H 1 1 8.036 8.374 25.980 0.00 0.00 0 -ATOM 141 H 1 1 5.206 7.900 25.891 0.00 0.00 0 -ATOM 142 O 1 1 10.171 12.811 0.295 0.00 0.00 0 -ATOM 143 H 1 1 10.033 12.818 -1.609 0.00 0.00 0 -ATOM 144 H 1 1 9.880 14.492 0.480 0.00 0.00 0 -ATOM 145 O 1 1 8.190 17.402 1.253 0.00 0.00 0 -ATOM 146 H 1 1 9.472 18.531 1.253 0.00 0.00 0 -ATOM 147 H 1 1 6.351 17.817 1.568 0.00 0.00 0 -ATOM 148 O 1 1 11.233 16.188 8.299 0.00 0.00 0 -ATOM 149 H 1 1 10.291 17.689 8.166 0.00 0.00 0 -ATOM 150 H 1 1 12.768 17.123 8.733 0.00 0.00 0 -ATOM 151 O 1 1 6.386 8.002 12.846 0.00 0.00 0 -ATOM 152 H 1 1 7.701 8.896 13.655 0.00 0.00 0 -ATOM 153 H 1 1 5.591 8.877 11.519 0.00 0.00 0 -ATOM 154 O 1 1 8.184 10.419 18.848 0.00 0.00 0 -ATOM 155 H 1 1 9.498 9.434 19.905 0.00 0.00 0 -ATOM 156 H 1 1 6.882 9.027 18.948 0.00 0.00 0 -ATOM 157 O 1 1 10.806 14.431 21.328 0.00 0.00 0 -ATOM 158 H 1 1 9.177 13.531 20.670 0.00 0.00 0 -ATOM 159 H 1 1 11.344 15.696 20.448 0.00 0.00 0 -ATOM 160 O 1 1 9.237 13.928 30.341 0.00 0.00 0 -ATOM 161 H 1 1 10.779 14.839 30.522 0.00 0.00 0 -ATOM 162 H 1 1 9.965 13.192 28.899 0.00 0.00 0 -ATOM 163 O 1 1 10.918 21.707 1.864 0.00 0.00 0 -ATOM 164 H 1 1 10.280 23.449 2.279 0.00 0.00 0 -ATOM 165 H 1 1 12.708 21.456 1.749 0.00 0.00 0 -ATOM 166 O 1 1 9.353 16.125 13.927 0.00 0.00 0 -ATOM 167 H 1 1 9.938 17.594 14.618 0.00 0.00 0 -ATOM 168 H 1 1 9.518 16.360 12.244 0.00 0.00 0 -ATOM 169 O 1 1 10.371 11.107 14.268 0.00 0.00 0 -ATOM 170 H 1 1 9.644 10.406 15.859 0.00 0.00 0 -ATOM 171 H 1 1 9.434 12.523 14.117 0.00 0.00 0 -ATOM 172 O 1 1 3.351 22.769 20.196 0.00 0.00 0 -ATOM 173 H 1 1 2.055 23.686 21.503 0.00 0.00 0 -ATOM 174 H 1 1 2.452 21.401 19.413 0.00 0.00 0 -ATOM 175 O 1 1 6.836 21.329 23.199 0.00 0.00 0 -ATOM 176 H 1 1 8.249 20.848 22.320 0.00 0.00 0 -ATOM 177 H 1 1 5.668 21.841 21.886 0.00 0.00 0 -ATOM 178 O 1 1 4.604 15.649 30.043 0.00 0.00 0 -ATOM 179 H 1 1 6.453 15.217 30.207 0.00 0.00 0 -ATOM 180 H 1 1 3.822 14.762 31.562 0.00 0.00 0 -ATOM 181 O 1 1 7.125 19.976 9.421 0.00 0.00 0 -ATOM 182 H 1 1 5.918 20.453 10.730 0.00 0.00 0 -ATOM 183 H 1 1 8.099 21.496 9.491 0.00 0.00 0 -ATOM 184 O 1 1 9.063 25.912 13.186 0.00 0.00 0 -ATOM 185 H 1 1 10.350 26.572 12.367 0.00 0.00 0 -ATOM 186 H 1 1 9.680 24.367 13.697 0.00 0.00 0 -ATOM 187 O 1 1 8.022 22.343 17.042 0.00 0.00 0 -ATOM 188 H 1 1 9.144 23.367 18.074 0.00 0.00 0 -ATOM 189 H 1 1 6.562 23.462 16.852 0.00 0.00 0 -ATOM 190 O 1 1 10.762 26.285 19.963 0.00 0.00 0 -ATOM 191 H 1 1 11.036 27.966 20.538 0.00 0.00 0 -ATOM 192 H 1 1 11.078 25.401 21.456 0.00 0.00 0 -ATOM 193 O 1 1 9.158 22.902 28.391 0.00 0.00 0 -ATOM 194 H 1 1 8.219 23.528 27.085 0.00 0.00 0 -ATOM 195 H 1 1 8.089 21.760 29.509 0.00 0.00 0 -ATOM 196 O 1 1 6.219 20.158 31.921 0.00 0.00 0 -ATOM 197 H 1 1 5.635 18.511 31.161 0.00 0.00 0 -ATOM 198 H 1 1 7.530 19.624 33.071 0.00 0.00 0 -ATOM 199 O 1 1 11.191 31.509 2.617 0.00 0.00 0 -ATOM 200 H 1 1 10.460 32.214 4.108 0.00 0.00 0 -ATOM 201 H 1 1 13.176 31.751 2.577 0.00 0.00 0 -ATOM 202 O 1 1 4.748 0.055 8.605 0.00 0.00 0 -ATOM 203 H 1 1 5.380 0.517 10.183 0.00 0.00 0 -ATOM 204 H 1 1 6.050 -0.306 7.480 0.00 0.00 0 -ATOM 205 O 1 1 8.695 30.809 15.731 0.00 0.00 0 -ATOM 206 H 1 1 9.189 32.103 14.495 0.00 0.00 0 -ATOM 207 H 1 1 8.447 29.069 14.868 0.00 0.00 0 -ATOM 208 O 1 1 10.128 31.402 20.766 0.00 0.00 0 -ATOM 209 H 1 1 9.456 30.905 19.155 0.00 0.00 0 -ATOM 210 H 1 1 9.020 32.731 21.415 0.00 0.00 0 -ATOM 211 O 1 1 12.238 30.162 25.837 0.00 0.00 0 -ATOM 212 H 1 1 11.418 30.908 27.110 0.00 0.00 0 -ATOM 213 H 1 1 12.396 31.331 24.678 0.00 0.00 0 -ATOM 214 O 1 1 10.395 32.537 30.624 0.00 0.00 0 -ATOM 215 H 1 1 11.042 34.339 30.751 0.00 0.00 0 -ATOM 216 H 1 1 11.378 31.486 31.538 0.00 0.00 0 -ATOM 217 O 1 1 10.438 3.626 5.087 0.00 0.00 0 -ATOM 218 H 1 1 12.435 4.082 5.136 0.00 0.00 0 -ATOM 219 H 1 1 9.822 4.284 6.681 0.00 0.00 0 -ATOM 220 O 1 1 14.762 3.401 13.776 0.00 0.00 0 -ATOM 221 H 1 1 16.518 3.824 13.376 0.00 0.00 0 -ATOM 222 H 1 1 13.752 4.757 12.964 0.00 0.00 0 -ATOM 223 O 1 1 12.382 1.012 17.643 0.00 0.00 0 -ATOM 224 H 1 1 13.346 1.997 16.444 0.00 0.00 0 -ATOM 225 H 1 1 11.931 2.133 18.998 0.00 0.00 0 -ATOM 226 O 1 1 15.278 1.293 24.559 0.00 0.00 0 -ATOM 227 H 1 1 16.071 0.946 26.365 0.00 0.00 0 -ATOM 228 H 1 1 15.794 0.199 23.499 0.00 0.00 0 -ATOM 229 O 1 1 22.226 31.627 24.712 0.00 0.00 0 -ATOM 230 H 1 1 23.338 32.595 23.876 0.00 0.00 0 -ATOM 231 H 1 1 22.161 30.053 24.132 0.00 0.00 0 -ATOM 232 O 1 1 15.640 1.847 32.717 0.00 0.00 0 -ATOM 233 H 1 1 17.488 2.473 31.874 0.00 0.00 0 -ATOM 234 H 1 1 16.403 0.869 34.267 0.00 0.00 0 -ATOM 235 O 1 1 14.858 10.199 2.754 0.00 0.00 0 -ATOM 236 H 1 1 13.360 10.712 2.282 0.00 0.00 0 -ATOM 237 H 1 1 14.560 9.316 4.559 0.00 0.00 0 -ATOM 238 O 1 1 15.717 8.469 10.739 0.00 0.00 0 -ATOM 239 H 1 1 17.323 9.581 10.875 0.00 0.00 0 -ATOM 240 H 1 1 14.574 9.631 10.221 0.00 0.00 0 -ATOM 241 O 1 1 15.248 10.398 16.525 0.00 0.00 0 -ATOM 242 H 1 1 16.324 9.181 16.149 0.00 0.00 0 -ATOM 243 H 1 1 14.172 10.488 15.098 0.00 0.00 0 -ATOM 244 O 1 1 13.226 8.438 20.801 0.00 0.00 0 -ATOM 245 H 1 1 14.043 8.996 19.295 0.00 0.00 0 -ATOM 246 H 1 1 14.661 7.802 22.093 0.00 0.00 0 -ATOM 247 O 1 1 10.173 10.961 25.875 0.00 0.00 0 -ATOM 248 H 1 1 11.477 10.223 26.940 0.00 0.00 0 -ATOM 249 H 1 1 11.269 10.738 24.343 0.00 0.00 0 -ATOM 250 O 1 1 12.792 7.737 29.173 0.00 0.00 0 -ATOM 251 H 1 1 12.199 6.038 29.475 0.00 0.00 0 -ATOM 252 H 1 1 14.427 7.450 29.617 0.00 0.00 0 -ATOM 253 O 1 1 15.180 19.498 3.578 0.00 0.00 0 -ATOM 254 H 1 1 14.883 17.596 4.080 0.00 0.00 0 -ATOM 255 H 1 1 16.754 19.579 2.626 0.00 0.00 0 -ATOM 256 O 1 1 12.517 11.093 7.701 0.00 0.00 0 -ATOM 257 H 1 1 12.224 12.778 7.555 0.00 0.00 0 -ATOM 258 H 1 1 11.150 10.393 7.057 0.00 0.00 0 -ATOM 259 O 1 1 16.266 16.271 10.758 0.00 0.00 0 -ATOM 260 H 1 1 16.507 15.795 12.768 0.00 0.00 0 -ATOM 261 H 1 1 17.725 16.977 10.292 0.00 0.00 0 -ATOM 262 O 1 1 14.069 18.399 18.897 0.00 0.00 0 -ATOM 263 H 1 1 15.513 17.523 18.155 0.00 0.00 0 -ATOM 264 H 1 1 14.958 18.709 20.673 0.00 0.00 0 -ATOM 265 O 1 1 14.099 15.480 25.510 0.00 0.00 0 -ATOM 266 H 1 1 13.698 16.872 26.938 0.00 0.00 0 -ATOM 267 H 1 1 12.567 15.379 24.444 0.00 0.00 0 -ATOM 268 O 1 1 13.309 17.574 30.292 0.00 0.00 0 -ATOM 269 H 1 1 14.937 16.934 30.810 0.00 0.00 0 -ATOM 270 H 1 1 13.969 19.494 30.012 0.00 0.00 0 -ATOM 271 O 1 1 18.371 23.257 0.925 0.00 0.00 0 -ATOM 272 H 1 1 19.479 23.480 2.321 0.00 0.00 0 -ATOM 273 H 1 1 19.087 24.325 -0.369 0.00 0.00 0 -ATOM 274 O 1 1 12.100 21.730 11.355 0.00 0.00 0 -ATOM 275 H 1 1 13.141 22.287 12.743 0.00 0.00 0 -ATOM 276 H 1 1 13.467 22.236 10.244 0.00 0.00 0 -ATOM 277 O 1 1 12.163 23.290 23.597 0.00 0.00 0 -ATOM 278 H 1 1 11.324 22.736 24.949 0.00 0.00 0 -ATOM 279 H 1 1 13.882 22.872 23.840 0.00 0.00 0 -ATOM 280 O 1 1 20.173 26.761 22.628 0.00 0.00 0 -ATOM 281 H 1 1 20.206 26.532 20.792 0.00 0.00 0 -ATOM 282 H 1 1 21.556 25.742 23.389 0.00 0.00 0 -ATOM 283 O 1 1 16.701 21.165 22.605 0.00 0.00 0 -ATOM 284 H 1 1 18.028 20.686 23.848 0.00 0.00 0 -ATOM 285 H 1 1 17.104 22.866 21.949 0.00 0.00 0 -ATOM 286 O 1 1 11.391 26.461 33.705 0.00 0.00 0 -ATOM 287 H 1 1 9.841 27.192 34.048 0.00 0.00 0 -ATOM 288 H 1 1 11.776 25.540 35.243 0.00 0.00 0 -ATOM 289 O 1 1 9.898 25.989 4.553 0.00 0.00 0 -ATOM 290 H 1 1 8.902 26.131 6.039 0.00 0.00 0 -ATOM 291 H 1 1 10.287 27.806 4.376 0.00 0.00 0 -ATOM 292 O 1 1 14.308 26.960 10.877 0.00 0.00 0 -ATOM 293 H 1 1 15.302 27.405 12.173 0.00 0.00 0 -ATOM 294 H 1 1 15.463 26.151 9.633 0.00 0.00 0 -ATOM 295 O 1 1 13.433 22.960 16.904 0.00 0.00 0 -ATOM 296 H 1 1 13.409 24.131 18.132 0.00 0.00 0 -ATOM 297 H 1 1 13.624 21.191 17.520 0.00 0.00 0 -ATOM 298 O 1 1 16.409 26.768 26.875 0.00 0.00 0 -ATOM 299 H 1 1 17.590 26.987 25.431 0.00 0.00 0 -ATOM 300 H 1 1 14.751 27.703 26.230 0.00 0.00 0 -ATOM 301 O 1 1 14.405 22.733 29.892 0.00 0.00 0 -ATOM 302 H 1 1 15.423 23.079 28.494 0.00 0.00 0 -ATOM 303 H 1 1 12.826 23.259 29.416 0.00 0.00 0 -ATOM 304 O 1 1 6.905 29.408 0.749 0.00 0.00 0 -ATOM 305 H 1 1 8.428 30.483 1.567 0.00 0.00 0 -ATOM 306 H 1 1 6.353 30.814 -0.444 0.00 0.00 0 -ATOM 307 O 1 1 9.189 34.159 6.509 0.00 0.00 0 -ATOM 308 H 1 1 10.198 34.193 8.002 0.00 0.00 0 -ATOM 309 H 1 1 9.890 35.692 5.785 0.00 0.00 0 -ATOM 310 O 1 1 14.256 32.316 9.369 0.00 0.00 0 -ATOM 311 H 1 1 15.733 32.867 9.486 0.00 0.00 0 -ATOM 312 H 1 1 14.754 30.670 10.090 0.00 0.00 0 -ATOM 313 O 1 1 14.714 30.841 16.516 0.00 0.00 0 -ATOM 314 H 1 1 13.748 29.551 17.279 0.00 0.00 0 -ATOM 315 H 1 1 13.218 31.933 16.614 0.00 0.00 0 -ATOM 316 O 1 1 18.409 33.641 20.611 0.00 0.00 0 -ATOM 317 H 1 1 19.601 32.274 21.115 0.00 0.00 0 -ATOM 318 H 1 1 17.360 32.655 19.518 0.00 0.00 0 -ATOM 319 O 1 1 16.062 28.638 32.207 0.00 0.00 0 -ATOM 320 H 1 1 14.648 27.958 33.253 0.00 0.00 0 -ATOM 321 H 1 1 15.752 28.014 30.522 0.00 0.00 0 -ATOM 322 O 1 1 16.200 30.895 1.473 0.00 0.00 0 -ATOM 323 H 1 1 16.626 29.968 -0.130 0.00 0.00 0 -ATOM 324 H 1 1 17.167 29.833 2.927 0.00 0.00 0 -ATOM 325 O 1 1 20.278 3.529 6.048 0.00 0.00 0 -ATOM 326 H 1 1 20.977 3.611 4.575 0.00 0.00 0 -ATOM 327 H 1 1 21.312 4.513 7.251 0.00 0.00 0 -ATOM 328 O 1 1 23.079 5.778 10.408 0.00 0.00 0 -ATOM 329 H 1 1 24.650 6.259 10.838 0.00 0.00 0 -ATOM 330 H 1 1 22.342 7.609 10.178 0.00 0.00 0 -ATOM 331 O 1 1 19.581 2.031 12.110 0.00 0.00 0 -ATOM 332 H 1 1 19.039 1.082 10.440 0.00 0.00 0 -ATOM 333 H 1 1 21.141 2.991 11.851 0.00 0.00 0 -ATOM 334 O 1 1 22.005 3.223 23.178 0.00 0.00 0 -ATOM 335 H 1 1 21.429 4.090 24.554 0.00 0.00 0 -ATOM 336 H 1 1 20.654 1.791 22.711 0.00 0.00 0 -ATOM 337 O 1 1 16.630 6.422 23.792 0.00 0.00 0 -ATOM 338 H 1 1 16.219 4.804 24.406 0.00 0.00 0 -ATOM 339 H 1 1 17.066 7.128 25.282 0.00 0.00 0 -ATOM 340 O 1 1 21.676 5.564 28.158 0.00 0.00 0 -ATOM 341 H 1 1 20.658 6.717 29.185 0.00 0.00 0 -ATOM 342 H 1 1 23.413 5.828 28.996 0.00 0.00 0 -ATOM 343 O 1 1 15.257 5.265 5.626 0.00 0.00 0 -ATOM 344 H 1 1 16.914 4.519 5.490 0.00 0.00 0 -ATOM 345 H 1 1 15.144 6.150 6.972 0.00 0.00 0 -ATOM 346 O 1 1 20.137 11.082 10.437 0.00 0.00 0 -ATOM 347 H 1 1 20.021 10.947 8.733 0.00 0.00 0 -ATOM 348 H 1 1 21.025 12.555 10.853 0.00 0.00 0 -ATOM 349 O 1 1 23.089 14.627 12.437 0.00 0.00 0 -ATOM 350 H 1 1 24.716 15.254 12.736 0.00 0.00 0 -ATOM 351 H 1 1 23.284 13.228 13.653 0.00 0.00 0 -ATOM 352 O 1 1 24.083 12.649 22.566 0.00 0.00 0 -ATOM 353 H 1 1 22.397 12.663 23.042 0.00 0.00 0 -ATOM 354 H 1 1 24.901 13.851 23.565 0.00 0.00 0 -ATOM 355 O 1 1 17.865 7.909 30.036 0.00 0.00 0 -ATOM 356 H 1 1 17.509 8.045 31.982 0.00 0.00 0 -ATOM 357 H 1 1 18.078 9.582 29.318 0.00 0.00 0 -ATOM 358 O 1 1 18.824 8.486 0.104 0.00 0.00 0 -ATOM 359 H 1 1 19.997 10.191 -0.057 0.00 0.00 0 -ATOM 360 H 1 1 17.077 8.998 0.779 0.00 0.00 0 -ATOM 361 O 1 1 20.122 9.143 5.343 0.00 0.00 0 -ATOM 362 H 1 1 19.373 8.819 3.821 0.00 0.00 0 -ATOM 363 H 1 1 21.998 8.776 5.128 0.00 0.00 0 -ATOM 364 O 1 1 16.413 14.459 5.855 0.00 0.00 0 -ATOM 365 H 1 1 15.536 13.007 5.239 0.00 0.00 0 -ATOM 366 H 1 1 16.006 14.725 7.737 0.00 0.00 0 -ATOM 367 O 1 1 17.561 15.066 15.654 0.00 0.00 0 -ATOM 368 H 1 1 17.575 13.398 16.055 0.00 0.00 0 -ATOM 369 H 1 1 18.978 15.828 16.400 0.00 0.00 0 -ATOM 370 O 1 1 26.374 17.047 24.817 0.00 0.00 0 -ATOM 371 H 1 1 27.983 17.098 25.632 0.00 0.00 0 -ATOM 372 H 1 1 25.629 18.751 24.919 0.00 0.00 0 -ATOM 373 O 1 1 19.784 12.960 28.706 0.00 0.00 0 -ATOM 374 H 1 1 21.662 13.055 28.871 0.00 0.00 0 -ATOM 375 H 1 1 19.545 14.070 27.143 0.00 0.00 0 -ATOM 376 O 1 1 17.891 16.733 32.499 0.00 0.00 0 -ATOM 377 H 1 1 18.327 15.240 31.277 0.00 0.00 0 -ATOM 378 H 1 1 18.633 18.335 31.693 0.00 0.00 0 -ATOM 379 O 1 1 23.733 23.024 1.663 0.00 0.00 0 -ATOM 380 H 1 1 24.800 24.052 2.776 0.00 0.00 0 -ATOM 381 H 1 1 24.693 22.618 0.198 0.00 0.00 0 -ATOM 382 O 1 1 20.789 18.440 9.443 0.00 0.00 0 -ATOM 383 H 1 1 20.766 17.257 7.881 0.00 0.00 0 -ATOM 384 H 1 1 21.896 17.345 10.385 0.00 0.00 0 -ATOM 385 O 1 1 21.574 17.493 17.838 0.00 0.00 0 -ATOM 386 H 1 1 20.597 18.955 17.218 0.00 0.00 0 -ATOM 387 H 1 1 22.538 16.874 16.251 0.00 0.00 0 -ATOM 388 O 1 1 19.168 14.748 24.131 0.00 0.00 0 -ATOM 389 H 1 1 19.711 16.390 23.712 0.00 0.00 0 -ATOM 390 H 1 1 17.429 14.695 24.403 0.00 0.00 0 -ATOM 391 O 1 1 22.149 20.198 24.977 0.00 0.00 0 -ATOM 392 H 1 1 21.639 20.924 26.486 0.00 0.00 0 -ATOM 393 H 1 1 22.656 21.657 24.411 0.00 0.00 0 -ATOM 394 O 1 1 20.565 20.792 29.600 0.00 0.00 0 -ATOM 395 H 1 1 22.264 20.409 30.214 0.00 0.00 0 -ATOM 396 H 1 1 20.548 22.408 30.597 0.00 0.00 0 -ATOM 397 O 1 1 20.802 26.547 9.615 0.00 0.00 0 -ATOM 398 H 1 1 20.099 27.984 8.338 0.00 0.00 0 -ATOM 399 H 1 1 21.277 27.539 11.325 0.00 0.00 0 -ATOM 400 O 1 1 16.283 23.589 7.779 0.00 0.00 0 -ATOM 401 H 1 1 16.093 21.973 6.712 0.00 0.00 0 -ATOM 402 H 1 1 17.901 22.971 8.154 0.00 0.00 0 -ATOM 403 O 1 1 18.469 29.798 13.568 0.00 0.00 0 -ATOM 404 H 1 1 19.712 31.216 13.506 0.00 0.00 0 -ATOM 405 H 1 1 16.872 30.343 14.396 0.00 0.00 0 -ATOM 406 O 1 1 18.790 21.712 16.060 0.00 0.00 0 -ATOM 407 H 1 1 19.878 23.090 16.485 0.00 0.00 0 -ATOM 408 H 1 1 17.201 22.326 15.819 0.00 0.00 0 -ATOM 409 O 1 1 21.747 26.084 16.349 0.00 0.00 0 -ATOM 410 H 1 1 20.783 27.021 15.300 0.00 0.00 0 -ATOM 411 H 1 1 22.705 27.328 17.206 0.00 0.00 0 -ATOM 412 O 1 1 20.769 26.211 32.050 0.00 0.00 0 -ATOM 413 H 1 1 21.488 27.404 33.328 0.00 0.00 0 -ATOM 414 H 1 1 18.989 26.710 32.145 0.00 0.00 0 -ATOM 415 O 1 1 19.820 29.181 5.559 0.00 0.00 0 -ATOM 416 H 1 1 20.991 29.509 4.109 0.00 0.00 0 -ATOM 417 H 1 1 19.431 31.018 6.221 0.00 0.00 0 -ATOM 418 O 1 1 19.240 33.867 7.993 0.00 0.00 0 -ATOM 419 H 1 1 19.107 35.039 6.604 0.00 0.00 0 -ATOM 420 H 1 1 20.697 33.671 9.063 0.00 0.00 0 -ATOM 421 O 1 1 22.511 34.976 15.793 0.00 0.00 0 -ATOM 422 H 1 1 23.716 36.163 16.603 0.00 0.00 0 -ATOM 423 H 1 1 21.699 36.150 14.467 0.00 0.00 0 -ATOM 424 O 1 1 22.622 30.284 19.069 0.00 0.00 0 -ATOM 425 H 1 1 22.049 31.351 17.725 0.00 0.00 0 -ATOM 426 H 1 1 24.411 30.773 19.576 0.00 0.00 0 -ATOM 427 O 1 1 18.639 33.611 28.369 0.00 0.00 0 -ATOM 428 H 1 1 18.226 32.159 29.103 0.00 0.00 0 -ATOM 429 H 1 1 19.906 33.008 27.158 0.00 0.00 0 -ATOM 430 O 1 1 22.520 1.325 31.926 0.00 0.00 0 -ATOM 431 H 1 1 22.803 2.668 30.796 0.00 0.00 0 -ATOM 432 H 1 1 21.045 0.425 31.122 0.00 0.00 0 -ATOM 433 O 1 1 21.754 3.789 1.159 0.00 0.00 0 -ATOM 434 H 1 1 22.085 2.785 -0.180 0.00 0.00 0 -ATOM 435 H 1 1 20.850 5.175 0.610 0.00 0.00 0 -ATOM 436 O 1 1 28.457 5.539 12.133 0.00 0.00 0 -ATOM 437 H 1 1 29.489 4.390 11.182 0.00 0.00 0 -ATOM 438 H 1 1 29.161 7.131 12.587 0.00 0.00 0 -ATOM 439 O 1 1 22.495 5.966 17.324 0.00 0.00 0 -ATOM 440 H 1 1 24.377 5.379 17.393 0.00 0.00 0 -ATOM 441 H 1 1 21.906 5.491 18.857 0.00 0.00 0 -ATOM 442 O 1 1 28.128 3.304 22.287 0.00 0.00 0 -ATOM 443 H 1 1 28.123 2.999 20.491 0.00 0.00 0 -ATOM 444 H 1 1 26.533 3.355 22.876 0.00 0.00 0 -ATOM 445 O 1 1 28.378 10.455 27.266 0.00 0.00 0 -ATOM 446 H 1 1 30.019 10.292 28.051 0.00 0.00 0 -ATOM 447 H 1 1 28.635 10.039 25.463 0.00 0.00 0 -ATOM 448 O 1 1 27.031 8.353 34.806 0.00 0.00 0 -ATOM 449 H 1 1 26.116 9.984 34.571 0.00 0.00 0 -ATOM 450 H 1 1 28.685 8.951 34.739 0.00 0.00 0 -ATOM 451 O 1 1 24.951 8.160 4.454 0.00 0.00 0 -ATOM 452 H 1 1 25.930 9.616 5.160 0.00 0.00 0 -ATOM 453 H 1 1 25.947 7.994 2.724 0.00 0.00 0 -ATOM 454 O 1 1 26.937 12.436 6.869 0.00 0.00 0 -ATOM 455 H 1 1 25.492 13.284 6.708 0.00 0.00 0 -ATOM 456 H 1 1 27.689 13.332 8.266 0.00 0.00 0 -ATOM 457 O 1 1 23.365 11.214 16.933 0.00 0.00 0 -ATOM 458 H 1 1 22.247 9.744 16.789 0.00 0.00 0 -ATOM 459 H 1 1 23.264 12.035 18.539 0.00 0.00 0 -ATOM 460 O 1 1 28.321 8.759 22.158 0.00 0.00 0 -ATOM 461 H 1 1 27.662 6.895 22.482 0.00 0.00 0 -ATOM 462 H 1 1 26.971 9.710 21.902 0.00 0.00 0 -ATOM 463 O 1 1 27.071 6.109 29.555 0.00 0.00 0 -ATOM 464 H 1 1 27.591 7.663 28.857 0.00 0.00 0 -ATOM 465 H 1 1 27.304 6.320 31.261 0.00 0.00 0 -ATOM 466 O 1 1 22.474 11.704 34.640 0.00 0.00 0 -ATOM 467 H 1 1 22.752 13.304 35.584 0.00 0.00 0 -ATOM 468 H 1 1 22.840 12.090 33.030 0.00 0.00 0 -ATOM 469 O 1 1 21.656 14.971 5.615 0.00 0.00 0 -ATOM 470 H 1 1 21.690 15.860 3.977 0.00 0.00 0 -ATOM 471 H 1 1 19.964 14.225 5.774 0.00 0.00 0 -ATOM 472 O 1 1 28.539 21.492 9.820 0.00 0.00 0 -ATOM 473 H 1 1 27.288 22.181 8.688 0.00 0.00 0 -ATOM 474 H 1 1 28.065 22.420 11.602 0.00 0.00 0 -ATOM 475 O 1 1 28.364 16.020 11.109 0.00 0.00 0 -ATOM 476 H 1 1 30.033 16.649 12.089 0.00 0.00 0 -ATOM 477 H 1 1 28.456 17.440 10.082 0.00 0.00 0 -ATOM 478 O 1 1 0.054 13.686 18.103 0.00 0.00 0 -ATOM 479 H 1 1 -1.714 12.928 18.841 0.00 0.00 0 -ATOM 480 H 1 1 1.008 12.429 17.383 0.00 0.00 0 -ATOM 481 O 1 1 24.636 12.894 29.957 0.00 0.00 0 -ATOM 482 H 1 1 25.906 13.914 31.183 0.00 0.00 0 -ATOM 483 H 1 1 25.641 11.609 29.162 0.00 0.00 0 -ATOM 484 O 1 1 21.548 17.250 0.749 0.00 0.00 0 -ATOM 485 H 1 1 21.843 19.026 0.905 0.00 0.00 0 -ATOM 486 H 1 1 20.385 16.716 -0.697 0.00 0.00 0 -ATOM 487 O 1 1 26.095 27.274 4.520 0.00 0.00 0 -ATOM 488 H 1 1 27.889 26.458 4.505 0.00 0.00 0 -ATOM 489 H 1 1 25.648 26.970 6.165 0.00 0.00 0 -ATOM 490 O 1 1 23.610 22.515 8.008 0.00 0.00 0 -ATOM 491 H 1 1 22.653 21.187 8.739 0.00 0.00 0 -ATOM 492 H 1 1 22.286 24.095 8.444 0.00 0.00 0 -ATOM 493 O 1 1 27.355 18.929 18.180 0.00 0.00 0 -ATOM 494 H 1 1 27.200 20.349 17.155 0.00 0.00 0 -ATOM 495 H 1 1 25.579 18.322 18.770 0.00 0.00 0 -ATOM 496 O 1 1 26.765 23.633 14.444 0.00 0.00 0 -ATOM 497 H 1 1 27.441 25.298 13.651 0.00 0.00 0 -ATOM 498 H 1 1 25.086 24.256 14.749 0.00 0.00 0 -ATOM 499 O 1 1 31.478 20.769 20.986 0.00 0.00 0 -ATOM 500 H 1 1 30.440 22.509 21.135 0.00 0.00 0 -ATOM 501 H 1 1 30.567 19.656 20.043 0.00 0.00 0 -ATOM 502 O 1 1 24.812 20.412 32.668 0.00 0.00 0 -ATOM 503 H 1 1 26.242 21.478 31.874 0.00 0.00 0 -ATOM 504 H 1 1 25.787 19.023 33.158 0.00 0.00 0 -ATOM 505 O 1 1 22.105 29.076 0.928 0.00 0.00 0 -ATOM 506 H 1 1 23.296 27.923 1.739 0.00 0.00 0 -ATOM 507 H 1 1 22.623 30.994 0.882 0.00 0.00 0 -ATOM 508 O 1 1 29.572 31.256 8.626 0.00 0.00 0 -ATOM 509 H 1 1 30.795 30.203 7.736 0.00 0.00 0 -ATOM 510 H 1 1 28.277 31.519 7.260 0.00 0.00 0 -ATOM 511 O 1 1 31.817 34.843 18.283 0.00 0.00 0 -ATOM 512 H 1 1 32.438 34.389 16.474 0.00 0.00 0 -ATOM 513 H 1 1 32.743 36.422 18.341 0.00 0.00 0 -ATOM 514 O 1 1 27.915 25.601 19.033 0.00 0.00 0 -ATOM 515 H 1 1 29.358 26.561 19.190 0.00 0.00 0 -ATOM 516 H 1 1 28.148 24.429 17.530 0.00 0.00 0 -ATOM 517 O 1 1 24.548 24.654 24.025 0.00 0.00 0 -ATOM 518 H 1 1 25.528 25.635 22.824 0.00 0.00 0 -ATOM 519 H 1 1 25.300 25.200 25.645 0.00 0.00 0 -ATOM 520 O 1 1 28.540 22.922 30.370 0.00 0.00 0 -ATOM 521 H 1 1 27.414 24.096 29.781 0.00 0.00 0 -ATOM 522 H 1 1 29.674 23.914 31.873 0.00 0.00 0 -ATOM 523 O 1 1 24.969 33.623 1.014 0.00 0.00 0 -ATOM 524 H 1 1 26.521 33.058 1.518 0.00 0.00 0 -ATOM 525 H 1 1 24.990 34.322 -0.683 0.00 0.00 0 -ATOM 526 O 1 1 23.075 32.171 11.324 0.00 0.00 0 -ATOM 527 H 1 1 23.316 32.775 13.097 0.00 0.00 0 -ATOM 528 H 1 1 24.460 33.203 10.662 0.00 0.00 0 -ATOM 529 O 1 1 27.497 2.736 17.224 0.00 0.00 0 -ATOM 530 H 1 1 28.397 3.415 15.715 0.00 0.00 0 -ATOM 531 H 1 1 28.234 1.233 17.412 0.00 0.00 0 -ATOM 532 O 1 1 26.369 33.060 22.077 0.00 0.00 0 -ATOM 533 H 1 1 26.170 34.746 22.264 0.00 0.00 0 -ATOM 534 H 1 1 27.592 32.404 23.321 0.00 0.00 0 -ATOM 535 O 1 1 30.221 30.950 25.843 0.00 0.00 0 -ATOM 536 H 1 1 30.305 29.038 26.208 0.00 0.00 0 -ATOM 537 H 1 1 30.363 31.979 27.414 0.00 0.00 0 -ATOM 538 O 1 1 24.973 26.732 28.607 0.00 0.00 0 -ATOM 539 H 1 1 25.385 28.369 29.248 0.00 0.00 0 -ATOM 540 H 1 1 23.330 26.597 29.234 0.00 0.00 0 -ATOM 541 O 1 1 32.165 4.857 2.258 0.00 0.00 0 -ATOM 542 H 1 1 32.417 6.195 1.157 0.00 0.00 0 -ATOM 543 H 1 1 32.615 3.727 1.112 0.00 0.00 0 -ATOM 544 O 1 1 28.067 3.533 5.217 0.00 0.00 0 -ATOM 545 H 1 1 26.960 4.447 4.158 0.00 0.00 0 -ATOM 546 H 1 1 29.875 3.863 4.448 0.00 0.00 0 -ATOM 547 O 1 1 33.279 2.782 13.028 0.00 0.00 0 -ATOM 548 H 1 1 33.708 3.955 11.817 0.00 0.00 0 -ATOM 549 H 1 1 33.656 3.545 14.631 0.00 0.00 0 -ATOM 550 O 1 1 34.278 4.944 17.492 0.00 0.00 0 -ATOM 551 H 1 1 33.438 6.563 17.876 0.00 0.00 0 -ATOM 552 H 1 1 34.906 4.452 18.995 0.00 0.00 0 -ATOM 553 O 1 1 32.363 1.908 26.092 0.00 0.00 0 -ATOM 554 H 1 1 31.941 1.683 24.268 0.00 0.00 0 -ATOM 555 H 1 1 33.850 1.390 26.904 0.00 0.00 0 -ATOM 556 O 1 1 27.982 0.418 28.241 0.00 0.00 0 -ATOM 557 H 1 1 27.516 2.080 28.309 0.00 0.00 0 -ATOM 558 H 1 1 29.593 0.176 27.299 0.00 0.00 0 -ATOM 559 O 1 1 28.845 14.672 2.724 0.00 0.00 0 -ATOM 560 H 1 1 27.963 13.930 4.139 0.00 0.00 0 -ATOM 561 H 1 1 30.386 15.714 3.379 0.00 0.00 0 -ATOM 562 O 1 1 28.083 10.618 14.298 0.00 0.00 0 -ATOM 563 H 1 1 28.623 12.160 13.293 0.00 0.00 0 -ATOM 564 H 1 1 26.486 11.015 15.379 0.00 0.00 0 -ATOM 565 O 1 1 33.867 10.545 13.306 0.00 0.00 0 -ATOM 566 H 1 1 35.165 9.612 13.810 0.00 0.00 0 -ATOM 567 H 1 1 33.615 10.270 11.513 0.00 0.00 0 -ATOM 568 O 1 1 31.790 9.696 18.223 0.00 0.00 0 -ATOM 569 H 1 1 30.484 9.334 19.421 0.00 0.00 0 -ATOM 570 H 1 1 30.834 10.096 16.929 0.00 0.00 0 -ATOM 571 O 1 1 30.141 15.006 21.532 0.00 0.00 0 -ATOM 572 H 1 1 28.565 15.594 22.099 0.00 0.00 0 -ATOM 573 H 1 1 30.942 14.253 23.077 0.00 0.00 0 -ATOM 574 O 1 1 32.798 10.732 30.680 0.00 0.00 0 -ATOM 575 H 1 1 34.073 9.528 30.799 0.00 0.00 0 -ATOM 576 H 1 1 32.991 11.512 28.983 0.00 0.00 0 -ATOM 577 O 1 1 33.652 16.265 5.086 0.00 0.00 0 -ATOM 578 H 1 1 35.399 16.239 4.730 0.00 0.00 0 -ATOM 579 H 1 1 33.503 17.939 5.631 0.00 0.00 0 -ATOM 580 O 1 1 31.947 10.799 7.943 0.00 0.00 0 -ATOM 581 H 1 1 29.894 10.549 7.619 0.00 0.00 0 -ATOM 582 H 1 1 32.271 12.414 7.075 0.00 0.00 0 -ATOM 583 O 1 1 0.329 15.516 11.746 0.00 0.00 0 -ATOM 584 H 1 1 -0.446 14.249 12.939 0.00 0.00 0 -ATOM 585 H 1 1 -0.685 17.018 11.935 0.00 0.00 0 -ATOM 586 O 1 1 4.262 19.165 14.308 0.00 0.00 0 -ATOM 587 H 1 1 3.579 17.691 14.920 0.00 0.00 0 -ATOM 588 H 1 1 5.723 19.183 15.204 0.00 0.00 0 -ATOM 589 O 1 1 32.995 13.546 25.948 0.00 0.00 0 -ATOM 590 H 1 1 32.167 15.060 26.787 0.00 0.00 0 -ATOM 591 H 1 1 34.425 13.800 25.007 0.00 0.00 0 -ATOM 592 O 1 1 1.773 13.524 34.037 0.00 0.00 0 -ATOM 593 H 1 1 0.227 14.409 33.446 0.00 0.00 0 -ATOM 594 H 1 1 2.167 14.670 35.511 0.00 0.00 0 -ATOM 595 O 1 1 33.029 20.529 7.247 0.00 0.00 0 -ATOM 596 H 1 1 34.388 21.414 8.003 0.00 0.00 0 -ATOM 597 H 1 1 31.451 20.831 8.182 0.00 0.00 0 -ATOM 598 O 1 1 2.037 24.250 10.251 0.00 0.00 0 -ATOM 599 H 1 1 3.743 25.008 9.876 0.00 0.00 0 -ATOM 600 H 1 1 1.894 25.043 11.903 0.00 0.00 0 -ATOM 601 O 1 1 32.753 19.259 13.976 0.00 0.00 0 -ATOM 602 H 1 1 32.792 20.886 13.792 0.00 0.00 0 -ATOM 603 H 1 1 34.334 18.799 14.976 0.00 0.00 0 -ATOM 604 O 1 1 0.396 18.673 18.699 0.00 0.00 0 -ATOM 605 H 1 1 -1.211 18.950 19.127 0.00 0.00 0 -ATOM 606 H 1 1 0.469 16.977 18.436 0.00 0.00 0 -ATOM 607 O 1 1 30.855 18.370 27.959 0.00 0.00 0 -ATOM 608 H 1 1 29.759 19.681 28.690 0.00 0.00 0 -ATOM 609 H 1 1 32.103 19.477 26.763 0.00 0.00 0 -ATOM 610 O 1 1 27.723 15.992 33.091 0.00 0.00 0 -ATOM 611 H 1 1 29.390 16.423 32.192 0.00 0.00 0 -ATOM 612 H 1 1 27.801 15.859 34.804 0.00 0.00 0 -ATOM 613 O 1 1 31.068 27.895 3.348 0.00 0.00 0 -ATOM 614 H 1 1 32.517 27.825 4.610 0.00 0.00 0 -ATOM 615 H 1 1 31.529 29.459 2.324 0.00 0.00 0 -ATOM 616 O 1 1 35.039 28.008 6.663 0.00 0.00 0 -ATOM 617 H 1 1 35.966 26.934 7.683 0.00 0.00 0 -ATOM 618 H 1 1 36.055 28.336 5.336 0.00 0.00 0 -ATOM 619 O 1 1 29.356 28.196 13.025 0.00 0.00 0 -ATOM 620 H 1 1 29.210 29.335 14.589 0.00 0.00 0 -ATOM 621 H 1 1 28.874 29.629 11.867 0.00 0.00 0 -ATOM 622 O 1 1 32.386 28.434 18.961 0.00 0.00 0 -ATOM 623 H 1 1 33.368 28.574 20.411 0.00 0.00 0 -ATOM 624 H 1 1 33.410 27.406 17.949 0.00 0.00 0 -ATOM 625 O 1 1 30.898 25.390 25.799 0.00 0.00 0 -ATOM 626 H 1 1 32.369 25.913 24.580 0.00 0.00 0 -ATOM 627 H 1 1 31.317 24.075 27.029 0.00 0.00 0 -ATOM 628 O 1 1 32.259 25.611 33.104 0.00 0.00 0 -ATOM 629 H 1 1 32.238 25.736 34.806 0.00 0.00 0 -ATOM 630 H 1 1 33.920 25.042 32.775 0.00 0.00 0 -ATOM 631 O 1 1 30.290 32.645 1.341 0.00 0.00 0 -ATOM 632 H 1 1 29.949 32.793 -0.430 0.00 0.00 0 -ATOM 633 H 1 1 31.762 33.340 1.847 0.00 0.00 0 -ATOM 634 O 1 1 25.536 34.235 6.469 0.00 0.00 0 -ATOM 635 H 1 1 25.716 36.059 6.651 0.00 0.00 0 -ATOM 636 H 1 1 25.283 33.866 4.895 0.00 0.00 0 -ATOM 637 O 1 1 31.674 33.161 13.106 0.00 0.00 0 -ATOM 638 H 1 1 31.793 34.863 13.281 0.00 0.00 0 -ATOM 639 H 1 1 30.425 32.928 11.783 0.00 0.00 0 -ATOM 640 O 1 1 33.844 32.668 22.296 0.00 0.00 0 -ATOM 641 H 1 1 32.750 32.234 23.524 0.00 0.00 0 -ATOM 642 H 1 1 32.917 32.875 20.736 0.00 0.00 0 -ATOM 643 O 1 1 31.603 30.542 30.805 0.00 0.00 0 -ATOM 644 H 1 1 33.451 30.804 30.468 0.00 0.00 0 -ATOM 645 H 1 1 31.575 28.816 31.756 0.00 0.00 0 -ATOM 646 O 1 1 26.295 31.235 30.599 0.00 0.00 0 -ATOM 647 H 1 1 27.834 30.515 30.607 0.00 0.00 0 -ATOM 648 H 1 1 26.362 32.920 29.856 0.00 0.00 0 -END diff --git a/tools/i-pi/examples/lammps/h2o-piglet.8/data.water b/tools/i-pi/examples/lammps/h2o-piglet.8/data.water deleted file mode 100644 index 13c75e9933..0000000000 --- a/tools/i-pi/examples/lammps/h2o-piglet.8/data.water +++ /dev/null @@ -1,1331 +0,0 @@ -LAMMPS Description - - 648 atoms - 432 bonds - 216 angles - - 2 atom types - 1 bond types - 1 angle types - - 0 35.233 xlo xhi - 0 35.233 ylo yhi - 0 35.233 zlo zhi - -Masses - - 1 15.9994 - 2 1.0080 - -Bond Coeffs - - 1 1.78 0.2708585 -0.327738785 0.231328959 - -Angle Coeffs - - 1 0.0700 107.400000 - -Atoms - - 1 1 1 -1.1128 3.84600000 5.67200001 1.32300000 - 2 1 2 0.5564 2.97900000 7.05400000 0.85700000 - 3 1 2 0.5564 5.52500001 5.69700001 0.45100000 - 4 2 1 -1.1128 34.55700001 34.34100000 3.07800000 - 5 2 2 0.5564 33.72200001 34.68900000 4.84000001 - 6 2 2 0.5564 36.02900000 33.22000001 3.71100001 - 7 3 1 -1.1128 5.59100000 1.96299999 13.47700000 - 8 3 2 0.5564 7.26500000 1.86400000 13.85100001 - 9 3 2 0.5564 5.00899999 3.55500000 13.91599999 - 10 4 1 -1.1128 1.06000000 2.06100000 21.71800001 - 11 4 2 0.5564 0.75700000 0.26100000 21.82000000 - 12 4 2 0.5564 0.21300001 3.01299999 23.04700000 - 13 5 1 -1.1128 1.20000000 1.33700000 29.00599999 - 14 5 2 0.5564 0.81800000 1.88399999 30.73200000 - 15 5 2 0.5564 2.88300001 1.82500000 29.01100000 - 16 6 1 -1.1128 1.33100001 1.38599999 34.30600001 - 17 6 2 0.5564 2.39200001 2.89799999 34.84600000 - 18 6 2 0.5564 0.81400000 0.53200001 35.83600000 - 19 7 1 -1.1128 31.45100000 10.20100000 0.72599999 - 20 7 2 0.5564 32.28199999 10.87699999 -0.75000000 - 21 7 2 0.5564 30.91999999 11.59399999 1.67700000 - 22 8 1 -1.1128 0.83600000 10.80800001 4.29800000 - 23 8 2 0.5564 0.30500000 10.64300001 2.79300000 - 24 8 2 0.5564 -0.35600001 10.33400000 5.52400000 - 25 9 1 -1.1128 34.38100001 5.97900000 9.19400000 - 26 9 2 0.5564 33.61600000 7.67300000 8.85700000 - 27 9 2 0.5564 35.11500000 5.25999999 7.61800001 - 28 10 1 -1.1128 33.21200000 6.48000000 24.27799999 - 29 10 2 0.5564 31.62400000 6.90800001 23.52100001 - 30 10 2 0.5564 32.54400000 4.99000000 24.98200000 - 31 11 1 -1.1128 1.99200000 9.00199999 26.86300000 - 32 11 2 0.5564 1.85600000 10.17500000 25.57899999 - 33 11 2 0.5564 0.51900000 8.09899999 26.38599999 - 34 12 1 -1.1128 2.05400000 8.66000000 32.51499999 - 35 12 2 0.5564 2.16699999 8.72700000 30.49400000 - 36 12 2 0.5564 2.37400001 10.51300000 33.03799999 - 37 13 1 -1.1128 3.40200000 16.63900001 3.00800000 - 38 13 2 0.5564 4.12700001 15.87200001 4.44600001 - 39 13 2 0.5564 2.90500001 18.33899999 3.15999999 - 40 14 1 -1.1128 4.22200000 15.44400000 8.07200000 - 41 14 2 0.5564 5.21100000 16.75600000 8.29900001 - 42 14 2 0.5564 2.56000000 15.49200001 8.86000000 - 43 15 1 -1.1128 2.83100000 9.24599999 16.48800000 - 44 15 2 0.5564 2.86900001 8.02300001 18.05000000 - 45 15 2 0.5564 3.96000000 8.46700001 15.15400000 - 46 16 1 -1.1128 5.56300000 6.00300000 20.90700000 - 47 16 2 0.5564 4.65300000 4.63800000 21.48000000 - 48 16 2 0.5564 6.40500000 6.20800000 22.52899999 - 49 17 1 -1.1128 2.08700001 13.37000000 22.91299999 - 50 17 2 0.5564 2.83200000 14.80400001 23.42200000 - 51 17 2 0.5564 1.43400000 13.50900000 21.19599999 - 52 18 1 -1.1128 3.36900000 17.88600000 25.10900001 - 53 18 2 0.5564 3.65500000 17.20000000 26.76599999 - 54 18 2 0.5564 4.77200001 18.97699999 24.49999999 - 55 19 1 -1.1128 34.76400000 20.80300000 0.94800001 - 56 19 2 0.5564 35.20999999 21.26700001 2.81599999 - 57 19 2 0.5564 35.96200001 21.72599999 0.13099999 - 58 20 1 -1.1128 2.83600000 24.17799999 15.22900000 - 59 20 2 0.5564 2.79500000 22.34599999 14.87600001 - 60 20 2 0.5564 2.41399999 24.11500000 17.13000001 - 61 21 1 -1.1128 33.00000000 24.48100000 15.23000000 - 62 21 2 0.5564 34.63999999 24.80400001 15.01299999 - 63 21 2 0.5564 32.40100000 25.76400000 14.29500001 - 64 22 1 -1.1128 0.40399999 26.77900001 23.39999999 - 65 22 2 0.5564 1.35300001 27.24800000 24.98700001 - 66 22 2 0.5564 1.54600001 28.05000000 22.31700001 - 67 23 1 -1.1128 34.22200000 21.38000000 25.41799999 - 68 23 2 0.5564 35.66899999 20.15100000 25.31700001 - 69 23 2 0.5564 32.96000000 21.18000000 23.99200000 - 70 24 1 -1.1128 33.25900000 17.43800000 32.48000000 - 71 24 2 0.5564 33.31399999 18.78200000 33.88300001 - 72 24 2 0.5564 32.74300001 18.18100001 30.87100000 - 73 25 1 -1.1128 4.46300000 21.97900000 3.93600000 - 74 25 2 0.5564 5.85600000 23.08400001 3.39999999 - 75 25 2 0.5564 3.98600000 22.18000000 5.60200000 - 76 26 1 -1.1128 6.25800000 25.85100001 8.52000000 - 77 26 2 0.5564 5.76700000 27.69300001 8.47600000 - 78 26 2 0.5564 7.20200001 25.50600000 10.18600000 - 79 27 1 -1.1128 0.60099999 29.73699999 12.74700001 - 80 27 2 0.5564 -0.68500000 30.84200000 12.34999999 - 81 27 2 0.5564 1.33600000 30.71600000 14.03099999 - 82 28 1 -1.1128 7.56300000 28.19100001 24.33300000 - 83 28 2 0.5564 9.20100000 28.82800000 24.68400000 - 84 28 2 0.5564 7.38100001 27.62100000 22.79900000 - 85 29 1 -1.1128 3.65300000 27.10900001 27.77200001 - 86 29 2 0.5564 5.12600000 27.01500000 26.77200001 - 87 29 2 0.5564 3.03099999 28.75600000 27.69800000 - 88 30 1 -1.1128 2.59600001 23.99100001 32.47600000 - 89 30 2 0.5564 2.87900000 24.79099999 30.85899999 - 90 30 2 0.5564 4.00300000 22.91299999 32.70099999 - 91 31 1 -1.1128 3.08300000 31.31700001 3.64399999 - 92 31 2 0.5564 4.13300000 30.58900001 2.53900001 - 93 31 2 0.5564 4.21800000 32.17300001 5.03700001 - 94 32 1 -1.1128 4.66100001 30.55500000 9.36799999 - 95 32 2 0.5564 3.18400001 29.84300000 10.13200000 - 96 32 2 0.5564 4.35800000 32.44800000 9.12600000 - 97 33 1 -1.1128 3.46499999 32.53700000 15.77800000 - 98 33 2 0.5564 5.07200000 31.81899999 15.90300000 - 99 33 2 0.5564 4.05500001 34.25699999 15.28400000 - 100 34 1 -1.1128 4.21500000 29.15299999 20.31700001 - 101 34 2 0.5564 3.65799999 30.17600000 18.84200000 - 102 34 2 0.5564 4.95899999 30.29100000 21.44900001 - 103 35 1 -1.1128 1.12600000 31.33300000 28.76800001 - 104 35 2 0.5564 2.39500000 31.12399999 29.92500000 - 105 35 2 0.5564 0.76800001 33.09199999 28.89799999 - 106 36 1 -1.1128 4.88100000 32.61600000 32.30200000 - 107 36 2 0.5564 6.58800000 32.91100000 31.72500001 - 108 36 2 0.5564 4.48599999 34.03700001 33.24900001 - 109 37 1 -1.1128 8.96200001 5.55600000 0.15100000 - 110 37 2 0.5564 9.65200000 6.99100001 0.85899999 - 111 37 2 0.5564 9.17300001 4.47700000 1.64500000 - 112 38 1 -1.1128 1.83300001 3.51799999 5.67900001 - 113 38 2 0.5564 2.88900000 2.73100000 6.78800000 - 114 38 2 0.5564 2.78900000 4.18700000 4.14700000 - 115 39 1 -1.1128 10.51000001 34.72599999 13.07300001 - 116 39 2 0.5564 11.91999999 34.11800000 11.91900001 - 117 39 2 0.5564 11.29500001 34.96800000 14.74100000 - 118 40 1 -1.1128 7.21200000 0.04199999 22.45399999 - 119 40 2 0.5564 6.92400000 0.47000000 24.17200000 - 120 40 2 0.5564 8.31900000 1.22799999 21.65300000 - 121 41 1 -1.1128 6.36500000 2.01000000 27.54400000 - 122 41 2 0.5564 5.95400000 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-pair_coeff * * 0 0 -pair_coeff 1 1 0.000295147 5.96946 - -neighbor 2.0 bin - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi piglet_8 32342 unix - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/tools/i-pi/examples/lammps/h2o-piglet.8/input.xml b/tools/i-pi/examples/lammps/h2o-piglet.8/input.xml deleted file mode 100644 index ace4d7f3de..0000000000 --- a/tools/i-pi/examples/lammps/h2o-piglet.8/input.xml +++ /dev/null @@ -1,49 +0,0 @@ - - - water_298K.pdb - 298 - - - [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, kinetic_cv{kelvin}, potential{kelvin}, pressure_cv{megapascal}] - positions - - 500000 - 32342 - - -
piglet_8
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21.718 0.00 0.00 0 -ATOM 11 H 1 1 0.757 0.261 21.820 0.00 0.00 0 -ATOM 12 H 1 1 0.213 3.013 23.047 0.00 0.00 0 -ATOM 13 O 1 1 1.200 1.337 29.006 0.00 0.00 0 -ATOM 14 H 1 1 0.818 1.884 30.732 0.00 0.00 0 -ATOM 15 H 1 1 2.883 1.825 29.011 0.00 0.00 0 -ATOM 16 O 1 1 1.331 1.386 34.306 0.00 0.00 0 -ATOM 17 H 1 1 2.392 2.898 34.846 0.00 0.00 0 -ATOM 18 H 1 1 0.814 0.532 35.836 0.00 0.00 0 -ATOM 19 O 1 1 31.451 10.201 0.726 0.00 0.00 0 -ATOM 20 H 1 1 32.282 10.877 -0.750 0.00 0.00 0 -ATOM 21 H 1 1 30.920 11.594 1.677 0.00 0.00 0 -ATOM 22 O 1 1 0.836 10.808 4.298 0.00 0.00 0 -ATOM 23 H 1 1 0.305 10.643 2.793 0.00 0.00 0 -ATOM 24 H 1 1 -0.356 10.334 5.524 0.00 0.00 0 -ATOM 25 O 1 1 34.381 5.979 9.194 0.00 0.00 0 -ATOM 26 H 1 1 33.616 7.673 8.857 0.00 0.00 0 -ATOM 27 H 1 1 35.115 5.260 7.618 0.00 0.00 0 -ATOM 28 O 1 1 33.212 6.480 24.278 0.00 0.00 0 -ATOM 29 H 1 1 31.624 6.908 23.521 0.00 0.00 0 -ATOM 30 H 1 1 32.544 4.990 24.982 0.00 0.00 0 -ATOM 31 O 1 1 1.992 9.002 26.863 0.00 0.00 0 -ATOM 32 H 1 1 1.856 10.175 25.579 0.00 0.00 0 -ATOM 33 H 1 1 0.519 8.099 26.386 0.00 0.00 0 -ATOM 34 O 1 1 2.054 8.660 32.515 0.00 0.00 0 -ATOM 35 H 1 1 2.167 8.727 30.494 0.00 0.00 0 -ATOM 36 H 1 1 2.374 10.513 33.038 0.00 0.00 0 -ATOM 37 O 1 1 3.402 16.639 3.008 0.00 0.00 0 -ATOM 38 H 1 1 4.127 15.872 4.446 0.00 0.00 0 -ATOM 39 H 1 1 2.905 18.339 3.160 0.00 0.00 0 -ATOM 40 O 1 1 4.222 15.444 8.072 0.00 0.00 0 -ATOM 41 H 1 1 5.211 16.756 8.299 0.00 0.00 0 -ATOM 42 H 1 1 2.560 15.492 8.860 0.00 0.00 0 -ATOM 43 O 1 1 2.831 9.246 16.488 0.00 0.00 0 -ATOM 44 H 1 1 2.869 8.023 18.050 0.00 0.00 0 -ATOM 45 H 1 1 3.960 8.467 15.154 0.00 0.00 0 -ATOM 46 O 1 1 5.563 6.003 20.907 0.00 0.00 0 -ATOM 47 H 1 1 4.653 4.638 21.480 0.00 0.00 0 -ATOM 48 H 1 1 6.405 6.208 22.529 0.00 0.00 0 -ATOM 49 O 1 1 2.087 13.370 22.913 0.00 0.00 0 -ATOM 50 H 1 1 2.832 14.804 23.422 0.00 0.00 0 -ATOM 51 H 1 1 1.434 13.509 21.196 0.00 0.00 0 -ATOM 52 O 1 1 3.369 17.886 25.109 0.00 0.00 0 -ATOM 53 H 1 1 3.655 17.200 26.766 0.00 0.00 0 -ATOM 54 H 1 1 4.772 18.977 24.500 0.00 0.00 0 -ATOM 55 O 1 1 34.764 20.803 0.948 0.00 0.00 0 -ATOM 56 H 1 1 35.210 21.267 2.816 0.00 0.00 0 -ATOM 57 H 1 1 35.962 21.726 0.131 0.00 0.00 0 -ATOM 58 O 1 1 2.836 24.178 15.229 0.00 0.00 0 -ATOM 59 H 1 1 2.795 22.346 14.876 0.00 0.00 0 -ATOM 60 H 1 1 2.414 24.115 17.130 0.00 0.00 0 -ATOM 61 O 1 1 33.000 24.481 15.230 0.00 0.00 0 -ATOM 62 H 1 1 34.640 24.804 15.013 0.00 0.00 0 -ATOM 63 H 1 1 32.401 25.764 14.295 0.00 0.00 0 -ATOM 64 O 1 1 0.404 26.779 23.400 0.00 0.00 0 -ATOM 65 H 1 1 1.353 27.248 24.987 0.00 0.00 0 -ATOM 66 H 1 1 1.546 28.050 22.317 0.00 0.00 0 -ATOM 67 O 1 1 34.222 21.380 25.418 0.00 0.00 0 -ATOM 68 H 1 1 35.669 20.151 25.317 0.00 0.00 0 -ATOM 69 H 1 1 32.960 21.180 23.992 0.00 0.00 0 -ATOM 70 O 1 1 33.259 17.438 32.480 0.00 0.00 0 -ATOM 71 H 1 1 33.314 18.782 33.883 0.00 0.00 0 -ATOM 72 H 1 1 32.743 18.181 30.871 0.00 0.00 0 -ATOM 73 O 1 1 4.463 21.979 3.936 0.00 0.00 0 -ATOM 74 H 1 1 5.856 23.084 3.400 0.00 0.00 0 -ATOM 75 H 1 1 3.986 22.180 5.602 0.00 0.00 0 -ATOM 76 O 1 1 6.258 25.851 8.520 0.00 0.00 0 -ATOM 77 H 1 1 5.767 27.693 8.476 0.00 0.00 0 -ATOM 78 H 1 1 7.202 25.506 10.186 0.00 0.00 0 -ATOM 79 O 1 1 0.601 29.737 12.747 0.00 0.00 0 -ATOM 80 H 1 1 -0.685 30.842 12.350 0.00 0.00 0 -ATOM 81 H 1 1 1.336 30.716 14.031 0.00 0.00 0 -ATOM 82 O 1 1 7.563 28.191 24.333 0.00 0.00 0 -ATOM 83 H 1 1 9.201 28.828 24.684 0.00 0.00 0 -ATOM 84 H 1 1 7.381 27.621 22.799 0.00 0.00 0 -ATOM 85 O 1 1 3.653 27.109 27.772 0.00 0.00 0 -ATOM 86 H 1 1 5.126 27.015 26.772 0.00 0.00 0 -ATOM 87 H 1 1 3.031 28.756 27.698 0.00 0.00 0 -ATOM 88 O 1 1 2.596 23.991 32.476 0.00 0.00 0 -ATOM 89 H 1 1 2.879 24.791 30.859 0.00 0.00 0 -ATOM 90 H 1 1 4.003 22.913 32.701 0.00 0.00 0 -ATOM 91 O 1 1 3.083 31.317 3.644 0.00 0.00 0 -ATOM 92 H 1 1 4.133 30.589 2.539 0.00 0.00 0 -ATOM 93 H 1 1 4.218 32.173 5.037 0.00 0.00 0 -ATOM 94 O 1 1 4.661 30.555 9.368 0.00 0.00 0 -ATOM 95 H 1 1 3.184 29.843 10.132 0.00 0.00 0 -ATOM 96 H 1 1 4.358 32.448 9.126 0.00 0.00 0 -ATOM 97 O 1 1 3.465 32.537 15.778 0.00 0.00 0 -ATOM 98 H 1 1 5.072 31.819 15.903 0.00 0.00 0 -ATOM 99 H 1 1 4.055 34.257 15.284 0.00 0.00 0 -ATOM 100 O 1 1 4.215 29.153 20.317 0.00 0.00 0 -ATOM 101 H 1 1 3.658 30.176 18.842 0.00 0.00 0 -ATOM 102 H 1 1 4.959 30.291 21.449 0.00 0.00 0 -ATOM 103 O 1 1 1.126 31.333 28.768 0.00 0.00 0 -ATOM 104 H 1 1 2.395 31.124 29.925 0.00 0.00 0 -ATOM 105 H 1 1 0.768 33.092 28.898 0.00 0.00 0 -ATOM 106 O 1 1 4.881 32.616 32.302 0.00 0.00 0 -ATOM 107 H 1 1 6.588 32.911 31.725 0.00 0.00 0 -ATOM 108 H 1 1 4.486 34.037 33.249 0.00 0.00 0 -ATOM 109 O 1 1 8.962 5.556 0.151 0.00 0.00 0 -ATOM 110 H 1 1 9.652 6.991 0.859 0.00 0.00 0 -ATOM 111 H 1 1 9.173 4.477 1.645 0.00 0.00 0 -ATOM 112 O 1 1 1.833 3.518 5.679 0.00 0.00 0 -ATOM 113 H 1 1 2.889 2.731 6.788 0.00 0.00 0 -ATOM 114 H 1 1 2.789 4.187 4.147 0.00 0.00 0 -ATOM 115 O 1 1 10.510 34.726 13.073 0.00 0.00 0 -ATOM 116 H 1 1 11.920 34.118 11.919 0.00 0.00 0 -ATOM 117 H 1 1 11.295 34.968 14.741 0.00 0.00 0 -ATOM 118 O 1 1 7.212 0.042 22.454 0.00 0.00 0 -ATOM 119 H 1 1 6.924 0.470 24.172 0.00 0.00 0 -ATOM 120 H 1 1 8.319 1.228 21.653 0.00 0.00 0 -ATOM 121 O 1 1 6.365 2.010 27.544 0.00 0.00 0 -ATOM 122 H 1 1 5.954 3.585 26.852 0.00 0.00 0 -ATOM 123 H 1 1 7.758 2.549 28.696 0.00 0.00 0 -ATOM 124 O 1 1 10.833 3.140 30.787 0.00 0.00 0 -ATOM 125 H 1 1 12.697 2.975 30.867 0.00 0.00 0 -ATOM 126 H 1 1 10.389 3.700 32.404 0.00 0.00 0 -ATOM 127 O 1 1 8.684 9.342 3.912 0.00 0.00 0 -ATOM 128 H 1 1 6.985 9.256 4.773 0.00 0.00 0 -ATOM 129 H 1 1 8.684 10.809 3.011 0.00 0.00 0 -ATOM 130 O 1 1 4.873 9.919 7.707 0.00 0.00 0 -ATOM 131 H 1 1 3.698 9.771 6.194 0.00 0.00 0 -ATOM 132 H 1 1 5.047 11.961 7.624 0.00 0.00 0 -ATOM 133 O 1 1 10.031 5.018 9.699 0.00 0.00 0 -ATOM 134 H 1 1 9.675 3.382 10.340 0.00 0.00 0 -ATOM 135 H 1 1 9.132 5.987 10.825 0.00 0.00 0 -ATOM 136 O 1 1 11.246 3.918 21.929 0.00 0.00 0 -ATOM 137 H 1 1 12.614 2.770 22.341 0.00 0.00 0 -ATOM 138 H 1 1 12.073 5.686 21.497 0.00 0.00 0 -ATOM 139 O 1 1 6.825 7.164 25.708 0.00 0.00 0 -ATOM 140 H 1 1 8.036 8.374 25.980 0.00 0.00 0 -ATOM 141 H 1 1 5.206 7.900 25.891 0.00 0.00 0 -ATOM 142 O 1 1 10.171 12.811 0.295 0.00 0.00 0 -ATOM 143 H 1 1 10.033 12.818 -1.609 0.00 0.00 0 -ATOM 144 H 1 1 9.880 14.492 0.480 0.00 0.00 0 -ATOM 145 O 1 1 8.190 17.402 1.253 0.00 0.00 0 -ATOM 146 H 1 1 9.472 18.531 1.253 0.00 0.00 0 -ATOM 147 H 1 1 6.351 17.817 1.568 0.00 0.00 0 -ATOM 148 O 1 1 11.233 16.188 8.299 0.00 0.00 0 -ATOM 149 H 1 1 10.291 17.689 8.166 0.00 0.00 0 -ATOM 150 H 1 1 12.768 17.123 8.733 0.00 0.00 0 -ATOM 151 O 1 1 6.386 8.002 12.846 0.00 0.00 0 -ATOM 152 H 1 1 7.701 8.896 13.655 0.00 0.00 0 -ATOM 153 H 1 1 5.591 8.877 11.519 0.00 0.00 0 -ATOM 154 O 1 1 8.184 10.419 18.848 0.00 0.00 0 -ATOM 155 H 1 1 9.498 9.434 19.905 0.00 0.00 0 -ATOM 156 H 1 1 6.882 9.027 18.948 0.00 0.00 0 -ATOM 157 O 1 1 10.806 14.431 21.328 0.00 0.00 0 -ATOM 158 H 1 1 9.177 13.531 20.670 0.00 0.00 0 -ATOM 159 H 1 1 11.344 15.696 20.448 0.00 0.00 0 -ATOM 160 O 1 1 9.237 13.928 30.341 0.00 0.00 0 -ATOM 161 H 1 1 10.779 14.839 30.522 0.00 0.00 0 -ATOM 162 H 1 1 9.965 13.192 28.899 0.00 0.00 0 -ATOM 163 O 1 1 10.918 21.707 1.864 0.00 0.00 0 -ATOM 164 H 1 1 10.280 23.449 2.279 0.00 0.00 0 -ATOM 165 H 1 1 12.708 21.456 1.749 0.00 0.00 0 -ATOM 166 O 1 1 9.353 16.125 13.927 0.00 0.00 0 -ATOM 167 H 1 1 9.938 17.594 14.618 0.00 0.00 0 -ATOM 168 H 1 1 9.518 16.360 12.244 0.00 0.00 0 -ATOM 169 O 1 1 10.371 11.107 14.268 0.00 0.00 0 -ATOM 170 H 1 1 9.644 10.406 15.859 0.00 0.00 0 -ATOM 171 H 1 1 9.434 12.523 14.117 0.00 0.00 0 -ATOM 172 O 1 1 3.351 22.769 20.196 0.00 0.00 0 -ATOM 173 H 1 1 2.055 23.686 21.503 0.00 0.00 0 -ATOM 174 H 1 1 2.452 21.401 19.413 0.00 0.00 0 -ATOM 175 O 1 1 6.836 21.329 23.199 0.00 0.00 0 -ATOM 176 H 1 1 8.249 20.848 22.320 0.00 0.00 0 -ATOM 177 H 1 1 5.668 21.841 21.886 0.00 0.00 0 -ATOM 178 O 1 1 4.604 15.649 30.043 0.00 0.00 0 -ATOM 179 H 1 1 6.453 15.217 30.207 0.00 0.00 0 -ATOM 180 H 1 1 3.822 14.762 31.562 0.00 0.00 0 -ATOM 181 O 1 1 7.125 19.976 9.421 0.00 0.00 0 -ATOM 182 H 1 1 5.918 20.453 10.730 0.00 0.00 0 -ATOM 183 H 1 1 8.099 21.496 9.491 0.00 0.00 0 -ATOM 184 O 1 1 9.063 25.912 13.186 0.00 0.00 0 -ATOM 185 H 1 1 10.350 26.572 12.367 0.00 0.00 0 -ATOM 186 H 1 1 9.680 24.367 13.697 0.00 0.00 0 -ATOM 187 O 1 1 8.022 22.343 17.042 0.00 0.00 0 -ATOM 188 H 1 1 9.144 23.367 18.074 0.00 0.00 0 -ATOM 189 H 1 1 6.562 23.462 16.852 0.00 0.00 0 -ATOM 190 O 1 1 10.762 26.285 19.963 0.00 0.00 0 -ATOM 191 H 1 1 11.036 27.966 20.538 0.00 0.00 0 -ATOM 192 H 1 1 11.078 25.401 21.456 0.00 0.00 0 -ATOM 193 O 1 1 9.158 22.902 28.391 0.00 0.00 0 -ATOM 194 H 1 1 8.219 23.528 27.085 0.00 0.00 0 -ATOM 195 H 1 1 8.089 21.760 29.509 0.00 0.00 0 -ATOM 196 O 1 1 6.219 20.158 31.921 0.00 0.00 0 -ATOM 197 H 1 1 5.635 18.511 31.161 0.00 0.00 0 -ATOM 198 H 1 1 7.530 19.624 33.071 0.00 0.00 0 -ATOM 199 O 1 1 11.191 31.509 2.617 0.00 0.00 0 -ATOM 200 H 1 1 10.460 32.214 4.108 0.00 0.00 0 -ATOM 201 H 1 1 13.176 31.751 2.577 0.00 0.00 0 -ATOM 202 O 1 1 4.748 0.055 8.605 0.00 0.00 0 -ATOM 203 H 1 1 5.380 0.517 10.183 0.00 0.00 0 -ATOM 204 H 1 1 6.050 -0.306 7.480 0.00 0.00 0 -ATOM 205 O 1 1 8.695 30.809 15.731 0.00 0.00 0 -ATOM 206 H 1 1 9.189 32.103 14.495 0.00 0.00 0 -ATOM 207 H 1 1 8.447 29.069 14.868 0.00 0.00 0 -ATOM 208 O 1 1 10.128 31.402 20.766 0.00 0.00 0 -ATOM 209 H 1 1 9.456 30.905 19.155 0.00 0.00 0 -ATOM 210 H 1 1 9.020 32.731 21.415 0.00 0.00 0 -ATOM 211 O 1 1 12.238 30.162 25.837 0.00 0.00 0 -ATOM 212 H 1 1 11.418 30.908 27.110 0.00 0.00 0 -ATOM 213 H 1 1 12.396 31.331 24.678 0.00 0.00 0 -ATOM 214 O 1 1 10.395 32.537 30.624 0.00 0.00 0 -ATOM 215 H 1 1 11.042 34.339 30.751 0.00 0.00 0 -ATOM 216 H 1 1 11.378 31.486 31.538 0.00 0.00 0 -ATOM 217 O 1 1 10.438 3.626 5.087 0.00 0.00 0 -ATOM 218 H 1 1 12.435 4.082 5.136 0.00 0.00 0 -ATOM 219 H 1 1 9.822 4.284 6.681 0.00 0.00 0 -ATOM 220 O 1 1 14.762 3.401 13.776 0.00 0.00 0 -ATOM 221 H 1 1 16.518 3.824 13.376 0.00 0.00 0 -ATOM 222 H 1 1 13.752 4.757 12.964 0.00 0.00 0 -ATOM 223 O 1 1 12.382 1.012 17.643 0.00 0.00 0 -ATOM 224 H 1 1 13.346 1.997 16.444 0.00 0.00 0 -ATOM 225 H 1 1 11.931 2.133 18.998 0.00 0.00 0 -ATOM 226 O 1 1 15.278 1.293 24.559 0.00 0.00 0 -ATOM 227 H 1 1 16.071 0.946 26.365 0.00 0.00 0 -ATOM 228 H 1 1 15.794 0.199 23.499 0.00 0.00 0 -ATOM 229 O 1 1 22.226 31.627 24.712 0.00 0.00 0 -ATOM 230 H 1 1 23.338 32.595 23.876 0.00 0.00 0 -ATOM 231 H 1 1 22.161 30.053 24.132 0.00 0.00 0 -ATOM 232 O 1 1 15.640 1.847 32.717 0.00 0.00 0 -ATOM 233 H 1 1 17.488 2.473 31.874 0.00 0.00 0 -ATOM 234 H 1 1 16.403 0.869 34.267 0.00 0.00 0 -ATOM 235 O 1 1 14.858 10.199 2.754 0.00 0.00 0 -ATOM 236 H 1 1 13.360 10.712 2.282 0.00 0.00 0 -ATOM 237 H 1 1 14.560 9.316 4.559 0.00 0.00 0 -ATOM 238 O 1 1 15.717 8.469 10.739 0.00 0.00 0 -ATOM 239 H 1 1 17.323 9.581 10.875 0.00 0.00 0 -ATOM 240 H 1 1 14.574 9.631 10.221 0.00 0.00 0 -ATOM 241 O 1 1 15.248 10.398 16.525 0.00 0.00 0 -ATOM 242 H 1 1 16.324 9.181 16.149 0.00 0.00 0 -ATOM 243 H 1 1 14.172 10.488 15.098 0.00 0.00 0 -ATOM 244 O 1 1 13.226 8.438 20.801 0.00 0.00 0 -ATOM 245 H 1 1 14.043 8.996 19.295 0.00 0.00 0 -ATOM 246 H 1 1 14.661 7.802 22.093 0.00 0.00 0 -ATOM 247 O 1 1 10.173 10.961 25.875 0.00 0.00 0 -ATOM 248 H 1 1 11.477 10.223 26.940 0.00 0.00 0 -ATOM 249 H 1 1 11.269 10.738 24.343 0.00 0.00 0 -ATOM 250 O 1 1 12.792 7.737 29.173 0.00 0.00 0 -ATOM 251 H 1 1 12.199 6.038 29.475 0.00 0.00 0 -ATOM 252 H 1 1 14.427 7.450 29.617 0.00 0.00 0 -ATOM 253 O 1 1 15.180 19.498 3.578 0.00 0.00 0 -ATOM 254 H 1 1 14.883 17.596 4.080 0.00 0.00 0 -ATOM 255 H 1 1 16.754 19.579 2.626 0.00 0.00 0 -ATOM 256 O 1 1 12.517 11.093 7.701 0.00 0.00 0 -ATOM 257 H 1 1 12.224 12.778 7.555 0.00 0.00 0 -ATOM 258 H 1 1 11.150 10.393 7.057 0.00 0.00 0 -ATOM 259 O 1 1 16.266 16.271 10.758 0.00 0.00 0 -ATOM 260 H 1 1 16.507 15.795 12.768 0.00 0.00 0 -ATOM 261 H 1 1 17.725 16.977 10.292 0.00 0.00 0 -ATOM 262 O 1 1 14.069 18.399 18.897 0.00 0.00 0 -ATOM 263 H 1 1 15.513 17.523 18.155 0.00 0.00 0 -ATOM 264 H 1 1 14.958 18.709 20.673 0.00 0.00 0 -ATOM 265 O 1 1 14.099 15.480 25.510 0.00 0.00 0 -ATOM 266 H 1 1 13.698 16.872 26.938 0.00 0.00 0 -ATOM 267 H 1 1 12.567 15.379 24.444 0.00 0.00 0 -ATOM 268 O 1 1 13.309 17.574 30.292 0.00 0.00 0 -ATOM 269 H 1 1 14.937 16.934 30.810 0.00 0.00 0 -ATOM 270 H 1 1 13.969 19.494 30.012 0.00 0.00 0 -ATOM 271 O 1 1 18.371 23.257 0.925 0.00 0.00 0 -ATOM 272 H 1 1 19.479 23.480 2.321 0.00 0.00 0 -ATOM 273 H 1 1 19.087 24.325 -0.369 0.00 0.00 0 -ATOM 274 O 1 1 12.100 21.730 11.355 0.00 0.00 0 -ATOM 275 H 1 1 13.141 22.287 12.743 0.00 0.00 0 -ATOM 276 H 1 1 13.467 22.236 10.244 0.00 0.00 0 -ATOM 277 O 1 1 12.163 23.290 23.597 0.00 0.00 0 -ATOM 278 H 1 1 11.324 22.736 24.949 0.00 0.00 0 -ATOM 279 H 1 1 13.882 22.872 23.840 0.00 0.00 0 -ATOM 280 O 1 1 20.173 26.761 22.628 0.00 0.00 0 -ATOM 281 H 1 1 20.206 26.532 20.792 0.00 0.00 0 -ATOM 282 H 1 1 21.556 25.742 23.389 0.00 0.00 0 -ATOM 283 O 1 1 16.701 21.165 22.605 0.00 0.00 0 -ATOM 284 H 1 1 18.028 20.686 23.848 0.00 0.00 0 -ATOM 285 H 1 1 17.104 22.866 21.949 0.00 0.00 0 -ATOM 286 O 1 1 11.391 26.461 33.705 0.00 0.00 0 -ATOM 287 H 1 1 9.841 27.192 34.048 0.00 0.00 0 -ATOM 288 H 1 1 11.776 25.540 35.243 0.00 0.00 0 -ATOM 289 O 1 1 9.898 25.989 4.553 0.00 0.00 0 -ATOM 290 H 1 1 8.902 26.131 6.039 0.00 0.00 0 -ATOM 291 H 1 1 10.287 27.806 4.376 0.00 0.00 0 -ATOM 292 O 1 1 14.308 26.960 10.877 0.00 0.00 0 -ATOM 293 H 1 1 15.302 27.405 12.173 0.00 0.00 0 -ATOM 294 H 1 1 15.463 26.151 9.633 0.00 0.00 0 -ATOM 295 O 1 1 13.433 22.960 16.904 0.00 0.00 0 -ATOM 296 H 1 1 13.409 24.131 18.132 0.00 0.00 0 -ATOM 297 H 1 1 13.624 21.191 17.520 0.00 0.00 0 -ATOM 298 O 1 1 16.409 26.768 26.875 0.00 0.00 0 -ATOM 299 H 1 1 17.590 26.987 25.431 0.00 0.00 0 -ATOM 300 H 1 1 14.751 27.703 26.230 0.00 0.00 0 -ATOM 301 O 1 1 14.405 22.733 29.892 0.00 0.00 0 -ATOM 302 H 1 1 15.423 23.079 28.494 0.00 0.00 0 -ATOM 303 H 1 1 12.826 23.259 29.416 0.00 0.00 0 -ATOM 304 O 1 1 6.905 29.408 0.749 0.00 0.00 0 -ATOM 305 H 1 1 8.428 30.483 1.567 0.00 0.00 0 -ATOM 306 H 1 1 6.353 30.814 -0.444 0.00 0.00 0 -ATOM 307 O 1 1 9.189 34.159 6.509 0.00 0.00 0 -ATOM 308 H 1 1 10.198 34.193 8.002 0.00 0.00 0 -ATOM 309 H 1 1 9.890 35.692 5.785 0.00 0.00 0 -ATOM 310 O 1 1 14.256 32.316 9.369 0.00 0.00 0 -ATOM 311 H 1 1 15.733 32.867 9.486 0.00 0.00 0 -ATOM 312 H 1 1 14.754 30.670 10.090 0.00 0.00 0 -ATOM 313 O 1 1 14.714 30.841 16.516 0.00 0.00 0 -ATOM 314 H 1 1 13.748 29.551 17.279 0.00 0.00 0 -ATOM 315 H 1 1 13.218 31.933 16.614 0.00 0.00 0 -ATOM 316 O 1 1 18.409 33.641 20.611 0.00 0.00 0 -ATOM 317 H 1 1 19.601 32.274 21.115 0.00 0.00 0 -ATOM 318 H 1 1 17.360 32.655 19.518 0.00 0.00 0 -ATOM 319 O 1 1 16.062 28.638 32.207 0.00 0.00 0 -ATOM 320 H 1 1 14.648 27.958 33.253 0.00 0.00 0 -ATOM 321 H 1 1 15.752 28.014 30.522 0.00 0.00 0 -ATOM 322 O 1 1 16.200 30.895 1.473 0.00 0.00 0 -ATOM 323 H 1 1 16.626 29.968 -0.130 0.00 0.00 0 -ATOM 324 H 1 1 17.167 29.833 2.927 0.00 0.00 0 -ATOM 325 O 1 1 20.278 3.529 6.048 0.00 0.00 0 -ATOM 326 H 1 1 20.977 3.611 4.575 0.00 0.00 0 -ATOM 327 H 1 1 21.312 4.513 7.251 0.00 0.00 0 -ATOM 328 O 1 1 23.079 5.778 10.408 0.00 0.00 0 -ATOM 329 H 1 1 24.650 6.259 10.838 0.00 0.00 0 -ATOM 330 H 1 1 22.342 7.609 10.178 0.00 0.00 0 -ATOM 331 O 1 1 19.581 2.031 12.110 0.00 0.00 0 -ATOM 332 H 1 1 19.039 1.082 10.440 0.00 0.00 0 -ATOM 333 H 1 1 21.141 2.991 11.851 0.00 0.00 0 -ATOM 334 O 1 1 22.005 3.223 23.178 0.00 0.00 0 -ATOM 335 H 1 1 21.429 4.090 24.554 0.00 0.00 0 -ATOM 336 H 1 1 20.654 1.791 22.711 0.00 0.00 0 -ATOM 337 O 1 1 16.630 6.422 23.792 0.00 0.00 0 -ATOM 338 H 1 1 16.219 4.804 24.406 0.00 0.00 0 -ATOM 339 H 1 1 17.066 7.128 25.282 0.00 0.00 0 -ATOM 340 O 1 1 21.676 5.564 28.158 0.00 0.00 0 -ATOM 341 H 1 1 20.658 6.717 29.185 0.00 0.00 0 -ATOM 342 H 1 1 23.413 5.828 28.996 0.00 0.00 0 -ATOM 343 O 1 1 15.257 5.265 5.626 0.00 0.00 0 -ATOM 344 H 1 1 16.914 4.519 5.490 0.00 0.00 0 -ATOM 345 H 1 1 15.144 6.150 6.972 0.00 0.00 0 -ATOM 346 O 1 1 20.137 11.082 10.437 0.00 0.00 0 -ATOM 347 H 1 1 20.021 10.947 8.733 0.00 0.00 0 -ATOM 348 H 1 1 21.025 12.555 10.853 0.00 0.00 0 -ATOM 349 O 1 1 23.089 14.627 12.437 0.00 0.00 0 -ATOM 350 H 1 1 24.716 15.254 12.736 0.00 0.00 0 -ATOM 351 H 1 1 23.284 13.228 13.653 0.00 0.00 0 -ATOM 352 O 1 1 24.083 12.649 22.566 0.00 0.00 0 -ATOM 353 H 1 1 22.397 12.663 23.042 0.00 0.00 0 -ATOM 354 H 1 1 24.901 13.851 23.565 0.00 0.00 0 -ATOM 355 O 1 1 17.865 7.909 30.036 0.00 0.00 0 -ATOM 356 H 1 1 17.509 8.045 31.982 0.00 0.00 0 -ATOM 357 H 1 1 18.078 9.582 29.318 0.00 0.00 0 -ATOM 358 O 1 1 18.824 8.486 0.104 0.00 0.00 0 -ATOM 359 H 1 1 19.997 10.191 -0.057 0.00 0.00 0 -ATOM 360 H 1 1 17.077 8.998 0.779 0.00 0.00 0 -ATOM 361 O 1 1 20.122 9.143 5.343 0.00 0.00 0 -ATOM 362 H 1 1 19.373 8.819 3.821 0.00 0.00 0 -ATOM 363 H 1 1 21.998 8.776 5.128 0.00 0.00 0 -ATOM 364 O 1 1 16.413 14.459 5.855 0.00 0.00 0 -ATOM 365 H 1 1 15.536 13.007 5.239 0.00 0.00 0 -ATOM 366 H 1 1 16.006 14.725 7.737 0.00 0.00 0 -ATOM 367 O 1 1 17.561 15.066 15.654 0.00 0.00 0 -ATOM 368 H 1 1 17.575 13.398 16.055 0.00 0.00 0 -ATOM 369 H 1 1 18.978 15.828 16.400 0.00 0.00 0 -ATOM 370 O 1 1 26.374 17.047 24.817 0.00 0.00 0 -ATOM 371 H 1 1 27.983 17.098 25.632 0.00 0.00 0 -ATOM 372 H 1 1 25.629 18.751 24.919 0.00 0.00 0 -ATOM 373 O 1 1 19.784 12.960 28.706 0.00 0.00 0 -ATOM 374 H 1 1 21.662 13.055 28.871 0.00 0.00 0 -ATOM 375 H 1 1 19.545 14.070 27.143 0.00 0.00 0 -ATOM 376 O 1 1 17.891 16.733 32.499 0.00 0.00 0 -ATOM 377 H 1 1 18.327 15.240 31.277 0.00 0.00 0 -ATOM 378 H 1 1 18.633 18.335 31.693 0.00 0.00 0 -ATOM 379 O 1 1 23.733 23.024 1.663 0.00 0.00 0 -ATOM 380 H 1 1 24.800 24.052 2.776 0.00 0.00 0 -ATOM 381 H 1 1 24.693 22.618 0.198 0.00 0.00 0 -ATOM 382 O 1 1 20.789 18.440 9.443 0.00 0.00 0 -ATOM 383 H 1 1 20.766 17.257 7.881 0.00 0.00 0 -ATOM 384 H 1 1 21.896 17.345 10.385 0.00 0.00 0 -ATOM 385 O 1 1 21.574 17.493 17.838 0.00 0.00 0 -ATOM 386 H 1 1 20.597 18.955 17.218 0.00 0.00 0 -ATOM 387 H 1 1 22.538 16.874 16.251 0.00 0.00 0 -ATOM 388 O 1 1 19.168 14.748 24.131 0.00 0.00 0 -ATOM 389 H 1 1 19.711 16.390 23.712 0.00 0.00 0 -ATOM 390 H 1 1 17.429 14.695 24.403 0.00 0.00 0 -ATOM 391 O 1 1 22.149 20.198 24.977 0.00 0.00 0 -ATOM 392 H 1 1 21.639 20.924 26.486 0.00 0.00 0 -ATOM 393 H 1 1 22.656 21.657 24.411 0.00 0.00 0 -ATOM 394 O 1 1 20.565 20.792 29.600 0.00 0.00 0 -ATOM 395 H 1 1 22.264 20.409 30.214 0.00 0.00 0 -ATOM 396 H 1 1 20.548 22.408 30.597 0.00 0.00 0 -ATOM 397 O 1 1 20.802 26.547 9.615 0.00 0.00 0 -ATOM 398 H 1 1 20.099 27.984 8.338 0.00 0.00 0 -ATOM 399 H 1 1 21.277 27.539 11.325 0.00 0.00 0 -ATOM 400 O 1 1 16.283 23.589 7.779 0.00 0.00 0 -ATOM 401 H 1 1 16.093 21.973 6.712 0.00 0.00 0 -ATOM 402 H 1 1 17.901 22.971 8.154 0.00 0.00 0 -ATOM 403 O 1 1 18.469 29.798 13.568 0.00 0.00 0 -ATOM 404 H 1 1 19.712 31.216 13.506 0.00 0.00 0 -ATOM 405 H 1 1 16.872 30.343 14.396 0.00 0.00 0 -ATOM 406 O 1 1 18.790 21.712 16.060 0.00 0.00 0 -ATOM 407 H 1 1 19.878 23.090 16.485 0.00 0.00 0 -ATOM 408 H 1 1 17.201 22.326 15.819 0.00 0.00 0 -ATOM 409 O 1 1 21.747 26.084 16.349 0.00 0.00 0 -ATOM 410 H 1 1 20.783 27.021 15.300 0.00 0.00 0 -ATOM 411 H 1 1 22.705 27.328 17.206 0.00 0.00 0 -ATOM 412 O 1 1 20.769 26.211 32.050 0.00 0.00 0 -ATOM 413 H 1 1 21.488 27.404 33.328 0.00 0.00 0 -ATOM 414 H 1 1 18.989 26.710 32.145 0.00 0.00 0 -ATOM 415 O 1 1 19.820 29.181 5.559 0.00 0.00 0 -ATOM 416 H 1 1 20.991 29.509 4.109 0.00 0.00 0 -ATOM 417 H 1 1 19.431 31.018 6.221 0.00 0.00 0 -ATOM 418 O 1 1 19.240 33.867 7.993 0.00 0.00 0 -ATOM 419 H 1 1 19.107 35.039 6.604 0.00 0.00 0 -ATOM 420 H 1 1 20.697 33.671 9.063 0.00 0.00 0 -ATOM 421 O 1 1 22.511 34.976 15.793 0.00 0.00 0 -ATOM 422 H 1 1 23.716 36.163 16.603 0.00 0.00 0 -ATOM 423 H 1 1 21.699 36.150 14.467 0.00 0.00 0 -ATOM 424 O 1 1 22.622 30.284 19.069 0.00 0.00 0 -ATOM 425 H 1 1 22.049 31.351 17.725 0.00 0.00 0 -ATOM 426 H 1 1 24.411 30.773 19.576 0.00 0.00 0 -ATOM 427 O 1 1 18.639 33.611 28.369 0.00 0.00 0 -ATOM 428 H 1 1 18.226 32.159 29.103 0.00 0.00 0 -ATOM 429 H 1 1 19.906 33.008 27.158 0.00 0.00 0 -ATOM 430 O 1 1 22.520 1.325 31.926 0.00 0.00 0 -ATOM 431 H 1 1 22.803 2.668 30.796 0.00 0.00 0 -ATOM 432 H 1 1 21.045 0.425 31.122 0.00 0.00 0 -ATOM 433 O 1 1 21.754 3.789 1.159 0.00 0.00 0 -ATOM 434 H 1 1 22.085 2.785 -0.180 0.00 0.00 0 -ATOM 435 H 1 1 20.850 5.175 0.610 0.00 0.00 0 -ATOM 436 O 1 1 28.457 5.539 12.133 0.00 0.00 0 -ATOM 437 H 1 1 29.489 4.390 11.182 0.00 0.00 0 -ATOM 438 H 1 1 29.161 7.131 12.587 0.00 0.00 0 -ATOM 439 O 1 1 22.495 5.966 17.324 0.00 0.00 0 -ATOM 440 H 1 1 24.377 5.379 17.393 0.00 0.00 0 -ATOM 441 H 1 1 21.906 5.491 18.857 0.00 0.00 0 -ATOM 442 O 1 1 28.128 3.304 22.287 0.00 0.00 0 -ATOM 443 H 1 1 28.123 2.999 20.491 0.00 0.00 0 -ATOM 444 H 1 1 26.533 3.355 22.876 0.00 0.00 0 -ATOM 445 O 1 1 28.378 10.455 27.266 0.00 0.00 0 -ATOM 446 H 1 1 30.019 10.292 28.051 0.00 0.00 0 -ATOM 447 H 1 1 28.635 10.039 25.463 0.00 0.00 0 -ATOM 448 O 1 1 27.031 8.353 34.806 0.00 0.00 0 -ATOM 449 H 1 1 26.116 9.984 34.571 0.00 0.00 0 -ATOM 450 H 1 1 28.685 8.951 34.739 0.00 0.00 0 -ATOM 451 O 1 1 24.951 8.160 4.454 0.00 0.00 0 -ATOM 452 H 1 1 25.930 9.616 5.160 0.00 0.00 0 -ATOM 453 H 1 1 25.947 7.994 2.724 0.00 0.00 0 -ATOM 454 O 1 1 26.937 12.436 6.869 0.00 0.00 0 -ATOM 455 H 1 1 25.492 13.284 6.708 0.00 0.00 0 -ATOM 456 H 1 1 27.689 13.332 8.266 0.00 0.00 0 -ATOM 457 O 1 1 23.365 11.214 16.933 0.00 0.00 0 -ATOM 458 H 1 1 22.247 9.744 16.789 0.00 0.00 0 -ATOM 459 H 1 1 23.264 12.035 18.539 0.00 0.00 0 -ATOM 460 O 1 1 28.321 8.759 22.158 0.00 0.00 0 -ATOM 461 H 1 1 27.662 6.895 22.482 0.00 0.00 0 -ATOM 462 H 1 1 26.971 9.710 21.902 0.00 0.00 0 -ATOM 463 O 1 1 27.071 6.109 29.555 0.00 0.00 0 -ATOM 464 H 1 1 27.591 7.663 28.857 0.00 0.00 0 -ATOM 465 H 1 1 27.304 6.320 31.261 0.00 0.00 0 -ATOM 466 O 1 1 22.474 11.704 34.640 0.00 0.00 0 -ATOM 467 H 1 1 22.752 13.304 35.584 0.00 0.00 0 -ATOM 468 H 1 1 22.840 12.090 33.030 0.00 0.00 0 -ATOM 469 O 1 1 21.656 14.971 5.615 0.00 0.00 0 -ATOM 470 H 1 1 21.690 15.860 3.977 0.00 0.00 0 -ATOM 471 H 1 1 19.964 14.225 5.774 0.00 0.00 0 -ATOM 472 O 1 1 28.539 21.492 9.820 0.00 0.00 0 -ATOM 473 H 1 1 27.288 22.181 8.688 0.00 0.00 0 -ATOM 474 H 1 1 28.065 22.420 11.602 0.00 0.00 0 -ATOM 475 O 1 1 28.364 16.020 11.109 0.00 0.00 0 -ATOM 476 H 1 1 30.033 16.649 12.089 0.00 0.00 0 -ATOM 477 H 1 1 28.456 17.440 10.082 0.00 0.00 0 -ATOM 478 O 1 1 0.054 13.686 18.103 0.00 0.00 0 -ATOM 479 H 1 1 -1.714 12.928 18.841 0.00 0.00 0 -ATOM 480 H 1 1 1.008 12.429 17.383 0.00 0.00 0 -ATOM 481 O 1 1 24.636 12.894 29.957 0.00 0.00 0 -ATOM 482 H 1 1 25.906 13.914 31.183 0.00 0.00 0 -ATOM 483 H 1 1 25.641 11.609 29.162 0.00 0.00 0 -ATOM 484 O 1 1 21.548 17.250 0.749 0.00 0.00 0 -ATOM 485 H 1 1 21.843 19.026 0.905 0.00 0.00 0 -ATOM 486 H 1 1 20.385 16.716 -0.697 0.00 0.00 0 -ATOM 487 O 1 1 26.095 27.274 4.520 0.00 0.00 0 -ATOM 488 H 1 1 27.889 26.458 4.505 0.00 0.00 0 -ATOM 489 H 1 1 25.648 26.970 6.165 0.00 0.00 0 -ATOM 490 O 1 1 23.610 22.515 8.008 0.00 0.00 0 -ATOM 491 H 1 1 22.653 21.187 8.739 0.00 0.00 0 -ATOM 492 H 1 1 22.286 24.095 8.444 0.00 0.00 0 -ATOM 493 O 1 1 27.355 18.929 18.180 0.00 0.00 0 -ATOM 494 H 1 1 27.200 20.349 17.155 0.00 0.00 0 -ATOM 495 H 1 1 25.579 18.322 18.770 0.00 0.00 0 -ATOM 496 O 1 1 26.765 23.633 14.444 0.00 0.00 0 -ATOM 497 H 1 1 27.441 25.298 13.651 0.00 0.00 0 -ATOM 498 H 1 1 25.086 24.256 14.749 0.00 0.00 0 -ATOM 499 O 1 1 31.478 20.769 20.986 0.00 0.00 0 -ATOM 500 H 1 1 30.440 22.509 21.135 0.00 0.00 0 -ATOM 501 H 1 1 30.567 19.656 20.043 0.00 0.00 0 -ATOM 502 O 1 1 24.812 20.412 32.668 0.00 0.00 0 -ATOM 503 H 1 1 26.242 21.478 31.874 0.00 0.00 0 -ATOM 504 H 1 1 25.787 19.023 33.158 0.00 0.00 0 -ATOM 505 O 1 1 22.105 29.076 0.928 0.00 0.00 0 -ATOM 506 H 1 1 23.296 27.923 1.739 0.00 0.00 0 -ATOM 507 H 1 1 22.623 30.994 0.882 0.00 0.00 0 -ATOM 508 O 1 1 29.572 31.256 8.626 0.00 0.00 0 -ATOM 509 H 1 1 30.795 30.203 7.736 0.00 0.00 0 -ATOM 510 H 1 1 28.277 31.519 7.260 0.00 0.00 0 -ATOM 511 O 1 1 31.817 34.843 18.283 0.00 0.00 0 -ATOM 512 H 1 1 32.438 34.389 16.474 0.00 0.00 0 -ATOM 513 H 1 1 32.743 36.422 18.341 0.00 0.00 0 -ATOM 514 O 1 1 27.915 25.601 19.033 0.00 0.00 0 -ATOM 515 H 1 1 29.358 26.561 19.190 0.00 0.00 0 -ATOM 516 H 1 1 28.148 24.429 17.530 0.00 0.00 0 -ATOM 517 O 1 1 24.548 24.654 24.025 0.00 0.00 0 -ATOM 518 H 1 1 25.528 25.635 22.824 0.00 0.00 0 -ATOM 519 H 1 1 25.300 25.200 25.645 0.00 0.00 0 -ATOM 520 O 1 1 28.540 22.922 30.370 0.00 0.00 0 -ATOM 521 H 1 1 27.414 24.096 29.781 0.00 0.00 0 -ATOM 522 H 1 1 29.674 23.914 31.873 0.00 0.00 0 -ATOM 523 O 1 1 24.969 33.623 1.014 0.00 0.00 0 -ATOM 524 H 1 1 26.521 33.058 1.518 0.00 0.00 0 -ATOM 525 H 1 1 24.990 34.322 -0.683 0.00 0.00 0 -ATOM 526 O 1 1 23.075 32.171 11.324 0.00 0.00 0 -ATOM 527 H 1 1 23.316 32.775 13.097 0.00 0.00 0 -ATOM 528 H 1 1 24.460 33.203 10.662 0.00 0.00 0 -ATOM 529 O 1 1 27.497 2.736 17.224 0.00 0.00 0 -ATOM 530 H 1 1 28.397 3.415 15.715 0.00 0.00 0 -ATOM 531 H 1 1 28.234 1.233 17.412 0.00 0.00 0 -ATOM 532 O 1 1 26.369 33.060 22.077 0.00 0.00 0 -ATOM 533 H 1 1 26.170 34.746 22.264 0.00 0.00 0 -ATOM 534 H 1 1 27.592 32.404 23.321 0.00 0.00 0 -ATOM 535 O 1 1 30.221 30.950 25.843 0.00 0.00 0 -ATOM 536 H 1 1 30.305 29.038 26.208 0.00 0.00 0 -ATOM 537 H 1 1 30.363 31.979 27.414 0.00 0.00 0 -ATOM 538 O 1 1 24.973 26.732 28.607 0.00 0.00 0 -ATOM 539 H 1 1 25.385 28.369 29.248 0.00 0.00 0 -ATOM 540 H 1 1 23.330 26.597 29.234 0.00 0.00 0 -ATOM 541 O 1 1 32.165 4.857 2.258 0.00 0.00 0 -ATOM 542 H 1 1 32.417 6.195 1.157 0.00 0.00 0 -ATOM 543 H 1 1 32.615 3.727 1.112 0.00 0.00 0 -ATOM 544 O 1 1 28.067 3.533 5.217 0.00 0.00 0 -ATOM 545 H 1 1 26.960 4.447 4.158 0.00 0.00 0 -ATOM 546 H 1 1 29.875 3.863 4.448 0.00 0.00 0 -ATOM 547 O 1 1 33.279 2.782 13.028 0.00 0.00 0 -ATOM 548 H 1 1 33.708 3.955 11.817 0.00 0.00 0 -ATOM 549 H 1 1 33.656 3.545 14.631 0.00 0.00 0 -ATOM 550 O 1 1 34.278 4.944 17.492 0.00 0.00 0 -ATOM 551 H 1 1 33.438 6.563 17.876 0.00 0.00 0 -ATOM 552 H 1 1 34.906 4.452 18.995 0.00 0.00 0 -ATOM 553 O 1 1 32.363 1.908 26.092 0.00 0.00 0 -ATOM 554 H 1 1 31.941 1.683 24.268 0.00 0.00 0 -ATOM 555 H 1 1 33.850 1.390 26.904 0.00 0.00 0 -ATOM 556 O 1 1 27.982 0.418 28.241 0.00 0.00 0 -ATOM 557 H 1 1 27.516 2.080 28.309 0.00 0.00 0 -ATOM 558 H 1 1 29.593 0.176 27.299 0.00 0.00 0 -ATOM 559 O 1 1 28.845 14.672 2.724 0.00 0.00 0 -ATOM 560 H 1 1 27.963 13.930 4.139 0.00 0.00 0 -ATOM 561 H 1 1 30.386 15.714 3.379 0.00 0.00 0 -ATOM 562 O 1 1 28.083 10.618 14.298 0.00 0.00 0 -ATOM 563 H 1 1 28.623 12.160 13.293 0.00 0.00 0 -ATOM 564 H 1 1 26.486 11.015 15.379 0.00 0.00 0 -ATOM 565 O 1 1 33.867 10.545 13.306 0.00 0.00 0 -ATOM 566 H 1 1 35.165 9.612 13.810 0.00 0.00 0 -ATOM 567 H 1 1 33.615 10.270 11.513 0.00 0.00 0 -ATOM 568 O 1 1 31.790 9.696 18.223 0.00 0.00 0 -ATOM 569 H 1 1 30.484 9.334 19.421 0.00 0.00 0 -ATOM 570 H 1 1 30.834 10.096 16.929 0.00 0.00 0 -ATOM 571 O 1 1 30.141 15.006 21.532 0.00 0.00 0 -ATOM 572 H 1 1 28.565 15.594 22.099 0.00 0.00 0 -ATOM 573 H 1 1 30.942 14.253 23.077 0.00 0.00 0 -ATOM 574 O 1 1 32.798 10.732 30.680 0.00 0.00 0 -ATOM 575 H 1 1 34.073 9.528 30.799 0.00 0.00 0 -ATOM 576 H 1 1 32.991 11.512 28.983 0.00 0.00 0 -ATOM 577 O 1 1 33.652 16.265 5.086 0.00 0.00 0 -ATOM 578 H 1 1 35.399 16.239 4.730 0.00 0.00 0 -ATOM 579 H 1 1 33.503 17.939 5.631 0.00 0.00 0 -ATOM 580 O 1 1 31.947 10.799 7.943 0.00 0.00 0 -ATOM 581 H 1 1 29.894 10.549 7.619 0.00 0.00 0 -ATOM 582 H 1 1 32.271 12.414 7.075 0.00 0.00 0 -ATOM 583 O 1 1 0.329 15.516 11.746 0.00 0.00 0 -ATOM 584 H 1 1 -0.446 14.249 12.939 0.00 0.00 0 -ATOM 585 H 1 1 -0.685 17.018 11.935 0.00 0.00 0 -ATOM 586 O 1 1 4.262 19.165 14.308 0.00 0.00 0 -ATOM 587 H 1 1 3.579 17.691 14.920 0.00 0.00 0 -ATOM 588 H 1 1 5.723 19.183 15.204 0.00 0.00 0 -ATOM 589 O 1 1 32.995 13.546 25.948 0.00 0.00 0 -ATOM 590 H 1 1 32.167 15.060 26.787 0.00 0.00 0 -ATOM 591 H 1 1 34.425 13.800 25.007 0.00 0.00 0 -ATOM 592 O 1 1 1.773 13.524 34.037 0.00 0.00 0 -ATOM 593 H 1 1 0.227 14.409 33.446 0.00 0.00 0 -ATOM 594 H 1 1 2.167 14.670 35.511 0.00 0.00 0 -ATOM 595 O 1 1 33.029 20.529 7.247 0.00 0.00 0 -ATOM 596 H 1 1 34.388 21.414 8.003 0.00 0.00 0 -ATOM 597 H 1 1 31.451 20.831 8.182 0.00 0.00 0 -ATOM 598 O 1 1 2.037 24.250 10.251 0.00 0.00 0 -ATOM 599 H 1 1 3.743 25.008 9.876 0.00 0.00 0 -ATOM 600 H 1 1 1.894 25.043 11.903 0.00 0.00 0 -ATOM 601 O 1 1 32.753 19.259 13.976 0.00 0.00 0 -ATOM 602 H 1 1 32.792 20.886 13.792 0.00 0.00 0 -ATOM 603 H 1 1 34.334 18.799 14.976 0.00 0.00 0 -ATOM 604 O 1 1 0.396 18.673 18.699 0.00 0.00 0 -ATOM 605 H 1 1 -1.211 18.950 19.127 0.00 0.00 0 -ATOM 606 H 1 1 0.469 16.977 18.436 0.00 0.00 0 -ATOM 607 O 1 1 30.855 18.370 27.959 0.00 0.00 0 -ATOM 608 H 1 1 29.759 19.681 28.690 0.00 0.00 0 -ATOM 609 H 1 1 32.103 19.477 26.763 0.00 0.00 0 -ATOM 610 O 1 1 27.723 15.992 33.091 0.00 0.00 0 -ATOM 611 H 1 1 29.390 16.423 32.192 0.00 0.00 0 -ATOM 612 H 1 1 27.801 15.859 34.804 0.00 0.00 0 -ATOM 613 O 1 1 31.068 27.895 3.348 0.00 0.00 0 -ATOM 614 H 1 1 32.517 27.825 4.610 0.00 0.00 0 -ATOM 615 H 1 1 31.529 29.459 2.324 0.00 0.00 0 -ATOM 616 O 1 1 35.039 28.008 6.663 0.00 0.00 0 -ATOM 617 H 1 1 35.966 26.934 7.683 0.00 0.00 0 -ATOM 618 H 1 1 36.055 28.336 5.336 0.00 0.00 0 -ATOM 619 O 1 1 29.356 28.196 13.025 0.00 0.00 0 -ATOM 620 H 1 1 29.210 29.335 14.589 0.00 0.00 0 -ATOM 621 H 1 1 28.874 29.629 11.867 0.00 0.00 0 -ATOM 622 O 1 1 32.386 28.434 18.961 0.00 0.00 0 -ATOM 623 H 1 1 33.368 28.574 20.411 0.00 0.00 0 -ATOM 624 H 1 1 33.410 27.406 17.949 0.00 0.00 0 -ATOM 625 O 1 1 30.898 25.390 25.799 0.00 0.00 0 -ATOM 626 H 1 1 32.369 25.913 24.580 0.00 0.00 0 -ATOM 627 H 1 1 31.317 24.075 27.029 0.00 0.00 0 -ATOM 628 O 1 1 32.259 25.611 33.104 0.00 0.00 0 -ATOM 629 H 1 1 32.238 25.736 34.806 0.00 0.00 0 -ATOM 630 H 1 1 33.920 25.042 32.775 0.00 0.00 0 -ATOM 631 O 1 1 30.290 32.645 1.341 0.00 0.00 0 -ATOM 632 H 1 1 29.949 32.793 -0.430 0.00 0.00 0 -ATOM 633 H 1 1 31.762 33.340 1.847 0.00 0.00 0 -ATOM 634 O 1 1 25.536 34.235 6.469 0.00 0.00 0 -ATOM 635 H 1 1 25.716 36.059 6.651 0.00 0.00 0 -ATOM 636 H 1 1 25.283 33.866 4.895 0.00 0.00 0 -ATOM 637 O 1 1 31.674 33.161 13.106 0.00 0.00 0 -ATOM 638 H 1 1 31.793 34.863 13.281 0.00 0.00 0 -ATOM 639 H 1 1 30.425 32.928 11.783 0.00 0.00 0 -ATOM 640 O 1 1 33.844 32.668 22.296 0.00 0.00 0 -ATOM 641 H 1 1 32.750 32.234 23.524 0.00 0.00 0 -ATOM 642 H 1 1 32.917 32.875 20.736 0.00 0.00 0 -ATOM 643 O 1 1 31.603 30.542 30.805 0.00 0.00 0 -ATOM 644 H 1 1 33.451 30.804 30.468 0.00 0.00 0 -ATOM 645 H 1 1 31.575 28.816 31.756 0.00 0.00 0 -ATOM 646 O 1 1 26.295 31.235 30.599 0.00 0.00 0 -ATOM 647 H 1 1 27.834 30.515 30.607 0.00 0.00 0 -ATOM 648 H 1 1 26.362 32.920 29.856 0.00 0.00 0 -END diff --git a/tools/i-pi/examples/lammps/h2o-pimd-rpc/data.water_longrange b/tools/i-pi/examples/lammps/h2o-pimd-rpc/data.water_longrange deleted file mode 100644 index a08e2d741e..0000000000 --- a/tools/i-pi/examples/lammps/h2o-pimd-rpc/data.water_longrange +++ /dev/null @@ -1,1331 +0,0 @@ -LAMMPS Description - - 648 atoms - 432 bonds - 216 angles - - 2 atom types - 1 bond types - 1 angle types - - 0 35.233 xlo xhi - 0 35.233 ylo yhi - 0 35.233 zlo zhi - -Masses - - 1 15.9994 - 2 1.0080 - -Bond Coeffs - - 1 0 1.78 - -Angle Coeffs - - 1 0 107.400000 - -Atoms - - 1 1 1 -1.1128 3.84600000 5.67200001 1.32300000 - 2 1 2 0.5564 2.97900000 7.05400000 0.85700000 - 3 1 2 0.5564 5.52500001 5.69700001 0.45100000 - 4 2 1 -1.1128 34.55700001 34.34100000 3.07800000 - 5 2 2 0.5564 33.72200001 34.68900000 4.84000001 - 6 2 2 0.5564 36.02900000 33.22000001 3.71100001 - 7 3 1 -1.1128 5.59100000 1.96299999 13.47700000 - 8 3 2 0.5564 7.26500000 1.86400000 13.85100001 - 9 3 2 0.5564 5.00899999 3.55500000 13.91599999 - 10 4 1 -1.1128 1.06000000 2.06100000 21.71800001 - 11 4 2 0.5564 0.75700000 0.26100000 21.82000000 - 12 4 2 0.5564 0.21300001 3.01299999 23.04700000 - 13 5 1 -1.1128 1.20000000 1.33700000 29.00599999 - 14 5 2 0.5564 0.81800000 1.88399999 30.73200000 - 15 5 2 0.5564 2.88300001 1.82500000 29.01100000 - 16 6 1 -1.1128 1.33100001 1.38599999 34.30600001 - 17 6 2 0.5564 2.39200001 2.89799999 34.84600000 - 18 6 2 0.5564 0.81400000 0.53200001 35.83600000 - 19 7 1 -1.1128 31.45100000 10.20100000 0.72599999 - 20 7 2 0.5564 32.28199999 10.87699999 -0.75000000 - 21 7 2 0.5564 30.91999999 11.59399999 1.67700000 - 22 8 1 -1.1128 0.83600000 10.80800001 4.29800000 - 23 8 2 0.5564 0.30500000 10.64300001 2.79300000 - 24 8 2 0.5564 -0.35600001 10.33400000 5.52400000 - 25 9 1 -1.1128 34.38100001 5.97900000 9.19400000 - 26 9 2 0.5564 33.61600000 7.67300000 8.85700000 - 27 9 2 0.5564 35.11500000 5.25999999 7.61800001 - 28 10 1 -1.1128 33.21200000 6.48000000 24.27799999 - 29 10 2 0.5564 31.62400000 6.90800001 23.52100001 - 30 10 2 0.5564 32.54400000 4.99000000 24.98200000 - 31 11 1 -1.1128 1.99200000 9.00199999 26.86300000 - 32 11 2 0.5564 1.85600000 10.17500000 25.57899999 - 33 11 2 0.5564 0.51900000 8.09899999 26.38599999 - 34 12 1 -1.1128 2.05400000 8.66000000 32.51499999 - 35 12 2 0.5564 2.16699999 8.72700000 30.49400000 - 36 12 2 0.5564 2.37400001 10.51300000 33.03799999 - 37 13 1 -1.1128 3.40200000 16.63900001 3.00800000 - 38 13 2 0.5564 4.12700001 15.87200001 4.44600001 - 39 13 2 0.5564 2.90500001 18.33899999 3.15999999 - 40 14 1 -1.1128 4.22200000 15.44400000 8.07200000 - 41 14 2 0.5564 5.21100000 16.75600000 8.29900001 - 42 14 2 0.5564 2.56000000 15.49200001 8.86000000 - 43 15 1 -1.1128 2.83100000 9.24599999 16.48800000 - 44 15 2 0.5564 2.86900001 8.02300001 18.05000000 - 45 15 2 0.5564 3.96000000 8.46700001 15.15400000 - 46 16 1 -1.1128 5.56300000 6.00300000 20.90700000 - 47 16 2 0.5564 4.65300000 4.63800000 21.48000000 - 48 16 2 0.5564 6.40500000 6.20800000 22.52899999 - 49 17 1 -1.1128 2.08700001 13.37000000 22.91299999 - 50 17 2 0.5564 2.83200000 14.80400001 23.42200000 - 51 17 2 0.5564 1.43400000 13.50900000 21.19599999 - 52 18 1 -1.1128 3.36900000 17.88600000 25.10900001 - 53 18 2 0.5564 3.65500000 17.20000000 26.76599999 - 54 18 2 0.5564 4.77200001 18.97699999 24.49999999 - 55 19 1 -1.1128 34.76400000 20.80300000 0.94800001 - 56 19 2 0.5564 35.20999999 21.26700001 2.81599999 - 57 19 2 0.5564 35.96200001 21.72599999 0.13099999 - 58 20 1 -1.1128 2.83600000 24.17799999 15.22900000 - 59 20 2 0.5564 2.79500000 22.34599999 14.87600001 - 60 20 2 0.5564 2.41399999 24.11500000 17.13000001 - 61 21 1 -1.1128 33.00000000 24.48100000 15.23000000 - 62 21 2 0.5564 34.63999999 24.80400001 15.01299999 - 63 21 2 0.5564 32.40100000 25.76400000 14.29500001 - 64 22 1 -1.1128 0.40399999 26.77900001 23.39999999 - 65 22 2 0.5564 1.35300001 27.24800000 24.98700001 - 66 22 2 0.5564 1.54600001 28.05000000 22.31700001 - 67 23 1 -1.1128 34.22200000 21.38000000 25.41799999 - 68 23 2 0.5564 35.66899999 20.15100000 25.31700001 - 69 23 2 0.5564 32.96000000 21.18000000 23.99200000 - 70 24 1 -1.1128 33.25900000 17.43800000 32.48000000 - 71 24 2 0.5564 33.31399999 18.78200000 33.88300001 - 72 24 2 0.5564 32.74300001 18.18100001 30.87100000 - 73 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193 1 578 577 579 - 194 1 581 580 582 - 195 1 584 583 585 - 196 1 587 586 588 - 197 1 590 589 591 - 198 1 593 592 594 - 199 1 596 595 597 - 200 1 599 598 600 - 201 1 602 601 603 - 202 1 605 604 606 - 203 1 608 607 609 - 204 1 611 610 612 - 205 1 614 613 615 - 206 1 617 616 618 - 207 1 620 619 621 - 208 1 623 622 624 - 209 1 626 625 627 - 210 1 629 628 630 - 211 1 632 631 633 - 212 1 635 634 636 - 213 1 638 637 639 - 214 1 641 640 642 - 215 1 644 643 645 - 216 1 647 646 648 diff --git a/tools/i-pi/examples/lammps/h2o-pimd-rpc/in.water_longrange b/tools/i-pi/examples/lammps/h2o-pimd-rpc/in.water_longrange deleted file mode 100644 index 0e0e09a5b8..0000000000 --- a/tools/i-pi/examples/lammps/h2o-pimd-rpc/in.water_longrange +++ /dev/null @@ -1,33 +0,0 @@ -units electron -atom_style full - -#pair_style lj/cut/coul/long 17.01 -pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 -bond_style harmonic -#bond_style class2 -angle_style harmonic -#kspace_style pppm 0.0001 -kspace_style pppm/tip4p 0.0001 - -read_data data.water_longrange -pair_coeff * * 0 0 -pair_coeff 1 1 0.000295147 5.96946 - -neighbor 2.0 bin -neigh_modify delay 0 every 1 check yes - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi rpc_long 32347 unix - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/tools/i-pi/examples/lammps/h2o-pimd-rpc/in.water_shortrange b/tools/i-pi/examples/lammps/h2o-pimd-rpc/in.water_shortrange deleted file mode 100644 index 6df6d16ee2..0000000000 --- a/tools/i-pi/examples/lammps/h2o-pimd-rpc/in.water_shortrange +++ /dev/null @@ -1,34 +0,0 @@ -units electron -atom_style full - -pair_style lj/cut 0.51 -#pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 -#bond_style harmonic -bond_style class2 -angle_style harmonic -#kspace_style pppm 0.0001 -#kspace_style pppm/tip4p 0.0001 - -read_data data.water_shortrange -pair_coeff * * 0 0.1 -#pair_coeff 1 1 0.000295147 5.96946 - -#atom_modify sort 1 3.00 -neighbor 2.0 bin -neigh_modify delay 0 every 1 check yes - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi rpc_short 32346 unix - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/tools/i-pi/examples/lammps/h2o-pimd-rpc/input.xml b/tools/i-pi/examples/lammps/h2o-pimd-rpc/input.xml deleted file mode 100644 index fc7596d097..0000000000 --- a/tools/i-pi/examples/lammps/h2o-pimd-rpc/input.xml +++ /dev/null @@ -1,27 +0,0 @@ - - - water_298K.pdb - 298 - - - [ step, time{picosecond}, conserved, temperature{kelvin}, kinetic_cv, potential, pressure_cv{megapascal}] - positions - - 500000 - 32346 - - -
rpc_short
- - -
rpc_long
- - - - - 25 - - 0.25 - 298 - - diff --git a/tools/i-pi/examples/lammps/h2o-pimd-rpc/water_298K.pdb b/tools/i-pi/examples/lammps/h2o-pimd-rpc/water_298K.pdb deleted file mode 100644 index e8509c868e..0000000000 --- a/tools/i-pi/examples/lammps/h2o-pimd-rpc/water_298K.pdb +++ /dev/null @@ -1,650 +0,0 @@ -CRYST 35.233 35.233 35.233 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 3.846 5.672 1.323 0.00 0.00 0 -ATOM 2 H 1 1 2.979 7.054 0.857 0.00 0.00 0 -ATOM 3 H 1 1 5.525 5.697 0.451 0.00 0.00 0 -ATOM 4 O 1 1 34.557 34.341 3.078 0.00 0.00 0 -ATOM 5 H 1 1 33.722 34.689 4.840 0.00 0.00 0 -ATOM 6 H 1 1 36.029 33.220 3.711 0.00 0.00 0 -ATOM 7 O 1 1 5.591 1.963 13.477 0.00 0.00 0 -ATOM 8 H 1 1 7.265 1.864 13.851 0.00 0.00 0 -ATOM 9 H 1 1 5.009 3.555 13.916 0.00 0.00 0 -ATOM 10 O 1 1 1.060 2.061 21.718 0.00 0.00 0 -ATOM 11 H 1 1 0.757 0.261 21.820 0.00 0.00 0 -ATOM 12 H 1 1 0.213 3.013 23.047 0.00 0.00 0 -ATOM 13 O 1 1 1.200 1.337 29.006 0.00 0.00 0 -ATOM 14 H 1 1 0.818 1.884 30.732 0.00 0.00 0 -ATOM 15 H 1 1 2.883 1.825 29.011 0.00 0.00 0 -ATOM 16 O 1 1 1.331 1.386 34.306 0.00 0.00 0 -ATOM 17 H 1 1 2.392 2.898 34.846 0.00 0.00 0 -ATOM 18 H 1 1 0.814 0.532 35.836 0.00 0.00 0 -ATOM 19 O 1 1 31.451 10.201 0.726 0.00 0.00 0 -ATOM 20 H 1 1 32.282 10.877 -0.750 0.00 0.00 0 -ATOM 21 H 1 1 30.920 11.594 1.677 0.00 0.00 0 -ATOM 22 O 1 1 0.836 10.808 4.298 0.00 0.00 0 -ATOM 23 H 1 1 0.305 10.643 2.793 0.00 0.00 0 -ATOM 24 H 1 1 -0.356 10.334 5.524 0.00 0.00 0 -ATOM 25 O 1 1 34.381 5.979 9.194 0.00 0.00 0 -ATOM 26 H 1 1 33.616 7.673 8.857 0.00 0.00 0 -ATOM 27 H 1 1 35.115 5.260 7.618 0.00 0.00 0 -ATOM 28 O 1 1 33.212 6.480 24.278 0.00 0.00 0 -ATOM 29 H 1 1 31.624 6.908 23.521 0.00 0.00 0 -ATOM 30 H 1 1 32.544 4.990 24.982 0.00 0.00 0 -ATOM 31 O 1 1 1.992 9.002 26.863 0.00 0.00 0 -ATOM 32 H 1 1 1.856 10.175 25.579 0.00 0.00 0 -ATOM 33 H 1 1 0.519 8.099 26.386 0.00 0.00 0 -ATOM 34 O 1 1 2.054 8.660 32.515 0.00 0.00 0 -ATOM 35 H 1 1 2.167 8.727 30.494 0.00 0.00 0 -ATOM 36 H 1 1 2.374 10.513 33.038 0.00 0.00 0 -ATOM 37 O 1 1 3.402 16.639 3.008 0.00 0.00 0 -ATOM 38 H 1 1 4.127 15.872 4.446 0.00 0.00 0 -ATOM 39 H 1 1 2.905 18.339 3.160 0.00 0.00 0 -ATOM 40 O 1 1 4.222 15.444 8.072 0.00 0.00 0 -ATOM 41 H 1 1 5.211 16.756 8.299 0.00 0.00 0 -ATOM 42 H 1 1 2.560 15.492 8.860 0.00 0.00 0 -ATOM 43 O 1 1 2.831 9.246 16.488 0.00 0.00 0 -ATOM 44 H 1 1 2.869 8.023 18.050 0.00 0.00 0 -ATOM 45 H 1 1 3.960 8.467 15.154 0.00 0.00 0 -ATOM 46 O 1 1 5.563 6.003 20.907 0.00 0.00 0 -ATOM 47 H 1 1 4.653 4.638 21.480 0.00 0.00 0 -ATOM 48 H 1 1 6.405 6.208 22.529 0.00 0.00 0 -ATOM 49 O 1 1 2.087 13.370 22.913 0.00 0.00 0 -ATOM 50 H 1 1 2.832 14.804 23.422 0.00 0.00 0 -ATOM 51 H 1 1 1.434 13.509 21.196 0.00 0.00 0 -ATOM 52 O 1 1 3.369 17.886 25.109 0.00 0.00 0 -ATOM 53 H 1 1 3.655 17.200 26.766 0.00 0.00 0 -ATOM 54 H 1 1 4.772 18.977 24.500 0.00 0.00 0 -ATOM 55 O 1 1 34.764 20.803 0.948 0.00 0.00 0 -ATOM 56 H 1 1 35.210 21.267 2.816 0.00 0.00 0 -ATOM 57 H 1 1 35.962 21.726 0.131 0.00 0.00 0 -ATOM 58 O 1 1 2.836 24.178 15.229 0.00 0.00 0 -ATOM 59 H 1 1 2.795 22.346 14.876 0.00 0.00 0 -ATOM 60 H 1 1 2.414 24.115 17.130 0.00 0.00 0 -ATOM 61 O 1 1 33.000 24.481 15.230 0.00 0.00 0 -ATOM 62 H 1 1 34.640 24.804 15.013 0.00 0.00 0 -ATOM 63 H 1 1 32.401 25.764 14.295 0.00 0.00 0 -ATOM 64 O 1 1 0.404 26.779 23.400 0.00 0.00 0 -ATOM 65 H 1 1 1.353 27.248 24.987 0.00 0.00 0 -ATOM 66 H 1 1 1.546 28.050 22.317 0.00 0.00 0 -ATOM 67 O 1 1 34.222 21.380 25.418 0.00 0.00 0 -ATOM 68 H 1 1 35.669 20.151 25.317 0.00 0.00 0 -ATOM 69 H 1 1 32.960 21.180 23.992 0.00 0.00 0 -ATOM 70 O 1 1 33.259 17.438 32.480 0.00 0.00 0 -ATOM 71 H 1 1 33.314 18.782 33.883 0.00 0.00 0 -ATOM 72 H 1 1 32.743 18.181 30.871 0.00 0.00 0 -ATOM 73 O 1 1 4.463 21.979 3.936 0.00 0.00 0 -ATOM 74 H 1 1 5.856 23.084 3.400 0.00 0.00 0 -ATOM 75 H 1 1 3.986 22.180 5.602 0.00 0.00 0 -ATOM 76 O 1 1 6.258 25.851 8.520 0.00 0.00 0 -ATOM 77 H 1 1 5.767 27.693 8.476 0.00 0.00 0 -ATOM 78 H 1 1 7.202 25.506 10.186 0.00 0.00 0 -ATOM 79 O 1 1 0.601 29.737 12.747 0.00 0.00 0 -ATOM 80 H 1 1 -0.685 30.842 12.350 0.00 0.00 0 -ATOM 81 H 1 1 1.336 30.716 14.031 0.00 0.00 0 -ATOM 82 O 1 1 7.563 28.191 24.333 0.00 0.00 0 -ATOM 83 H 1 1 9.201 28.828 24.684 0.00 0.00 0 -ATOM 84 H 1 1 7.381 27.621 22.799 0.00 0.00 0 -ATOM 85 O 1 1 3.653 27.109 27.772 0.00 0.00 0 -ATOM 86 H 1 1 5.126 27.015 26.772 0.00 0.00 0 -ATOM 87 H 1 1 3.031 28.756 27.698 0.00 0.00 0 -ATOM 88 O 1 1 2.596 23.991 32.476 0.00 0.00 0 -ATOM 89 H 1 1 2.879 24.791 30.859 0.00 0.00 0 -ATOM 90 H 1 1 4.003 22.913 32.701 0.00 0.00 0 -ATOM 91 O 1 1 3.083 31.317 3.644 0.00 0.00 0 -ATOM 92 H 1 1 4.133 30.589 2.539 0.00 0.00 0 -ATOM 93 H 1 1 4.218 32.173 5.037 0.00 0.00 0 -ATOM 94 O 1 1 4.661 30.555 9.368 0.00 0.00 0 -ATOM 95 H 1 1 3.184 29.843 10.132 0.00 0.00 0 -ATOM 96 H 1 1 4.358 32.448 9.126 0.00 0.00 0 -ATOM 97 O 1 1 3.465 32.537 15.778 0.00 0.00 0 -ATOM 98 H 1 1 5.072 31.819 15.903 0.00 0.00 0 -ATOM 99 H 1 1 4.055 34.257 15.284 0.00 0.00 0 -ATOM 100 O 1 1 4.215 29.153 20.317 0.00 0.00 0 -ATOM 101 H 1 1 3.658 30.176 18.842 0.00 0.00 0 -ATOM 102 H 1 1 4.959 30.291 21.449 0.00 0.00 0 -ATOM 103 O 1 1 1.126 31.333 28.768 0.00 0.00 0 -ATOM 104 H 1 1 2.395 31.124 29.925 0.00 0.00 0 -ATOM 105 H 1 1 0.768 33.092 28.898 0.00 0.00 0 -ATOM 106 O 1 1 4.881 32.616 32.302 0.00 0.00 0 -ATOM 107 H 1 1 6.588 32.911 31.725 0.00 0.00 0 -ATOM 108 H 1 1 4.486 34.037 33.249 0.00 0.00 0 -ATOM 109 O 1 1 8.962 5.556 0.151 0.00 0.00 0 -ATOM 110 H 1 1 9.652 6.991 0.859 0.00 0.00 0 -ATOM 111 H 1 1 9.173 4.477 1.645 0.00 0.00 0 -ATOM 112 O 1 1 1.833 3.518 5.679 0.00 0.00 0 -ATOM 113 H 1 1 2.889 2.731 6.788 0.00 0.00 0 -ATOM 114 H 1 1 2.789 4.187 4.147 0.00 0.00 0 -ATOM 115 O 1 1 10.510 34.726 13.073 0.00 0.00 0 -ATOM 116 H 1 1 11.920 34.118 11.919 0.00 0.00 0 -ATOM 117 H 1 1 11.295 34.968 14.741 0.00 0.00 0 -ATOM 118 O 1 1 7.212 0.042 22.454 0.00 0.00 0 -ATOM 119 H 1 1 6.924 0.470 24.172 0.00 0.00 0 -ATOM 120 H 1 1 8.319 1.228 21.653 0.00 0.00 0 -ATOM 121 O 1 1 6.365 2.010 27.544 0.00 0.00 0 -ATOM 122 H 1 1 5.954 3.585 26.852 0.00 0.00 0 -ATOM 123 H 1 1 7.758 2.549 28.696 0.00 0.00 0 -ATOM 124 O 1 1 10.833 3.140 30.787 0.00 0.00 0 -ATOM 125 H 1 1 12.697 2.975 30.867 0.00 0.00 0 -ATOM 126 H 1 1 10.389 3.700 32.404 0.00 0.00 0 -ATOM 127 O 1 1 8.684 9.342 3.912 0.00 0.00 0 -ATOM 128 H 1 1 6.985 9.256 4.773 0.00 0.00 0 -ATOM 129 H 1 1 8.684 10.809 3.011 0.00 0.00 0 -ATOM 130 O 1 1 4.873 9.919 7.707 0.00 0.00 0 -ATOM 131 H 1 1 3.698 9.771 6.194 0.00 0.00 0 -ATOM 132 H 1 1 5.047 11.961 7.624 0.00 0.00 0 -ATOM 133 O 1 1 10.031 5.018 9.699 0.00 0.00 0 -ATOM 134 H 1 1 9.675 3.382 10.340 0.00 0.00 0 -ATOM 135 H 1 1 9.132 5.987 10.825 0.00 0.00 0 -ATOM 136 O 1 1 11.246 3.918 21.929 0.00 0.00 0 -ATOM 137 H 1 1 12.614 2.770 22.341 0.00 0.00 0 -ATOM 138 H 1 1 12.073 5.686 21.497 0.00 0.00 0 -ATOM 139 O 1 1 6.825 7.164 25.708 0.00 0.00 0 -ATOM 140 H 1 1 8.036 8.374 25.980 0.00 0.00 0 -ATOM 141 H 1 1 5.206 7.900 25.891 0.00 0.00 0 -ATOM 142 O 1 1 10.171 12.811 0.295 0.00 0.00 0 -ATOM 143 H 1 1 10.033 12.818 -1.609 0.00 0.00 0 -ATOM 144 H 1 1 9.880 14.492 0.480 0.00 0.00 0 -ATOM 145 O 1 1 8.190 17.402 1.253 0.00 0.00 0 -ATOM 146 H 1 1 9.472 18.531 1.253 0.00 0.00 0 -ATOM 147 H 1 1 6.351 17.817 1.568 0.00 0.00 0 -ATOM 148 O 1 1 11.233 16.188 8.299 0.00 0.00 0 -ATOM 149 H 1 1 10.291 17.689 8.166 0.00 0.00 0 -ATOM 150 H 1 1 12.768 17.123 8.733 0.00 0.00 0 -ATOM 151 O 1 1 6.386 8.002 12.846 0.00 0.00 0 -ATOM 152 H 1 1 7.701 8.896 13.655 0.00 0.00 0 -ATOM 153 H 1 1 5.591 8.877 11.519 0.00 0.00 0 -ATOM 154 O 1 1 8.184 10.419 18.848 0.00 0.00 0 -ATOM 155 H 1 1 9.498 9.434 19.905 0.00 0.00 0 -ATOM 156 H 1 1 6.882 9.027 18.948 0.00 0.00 0 -ATOM 157 O 1 1 10.806 14.431 21.328 0.00 0.00 0 -ATOM 158 H 1 1 9.177 13.531 20.670 0.00 0.00 0 -ATOM 159 H 1 1 11.344 15.696 20.448 0.00 0.00 0 -ATOM 160 O 1 1 9.237 13.928 30.341 0.00 0.00 0 -ATOM 161 H 1 1 10.779 14.839 30.522 0.00 0.00 0 -ATOM 162 H 1 1 9.965 13.192 28.899 0.00 0.00 0 -ATOM 163 O 1 1 10.918 21.707 1.864 0.00 0.00 0 -ATOM 164 H 1 1 10.280 23.449 2.279 0.00 0.00 0 -ATOM 165 H 1 1 12.708 21.456 1.749 0.00 0.00 0 -ATOM 166 O 1 1 9.353 16.125 13.927 0.00 0.00 0 -ATOM 167 H 1 1 9.938 17.594 14.618 0.00 0.00 0 -ATOM 168 H 1 1 9.518 16.360 12.244 0.00 0.00 0 -ATOM 169 O 1 1 10.371 11.107 14.268 0.00 0.00 0 -ATOM 170 H 1 1 9.644 10.406 15.859 0.00 0.00 0 -ATOM 171 H 1 1 9.434 12.523 14.117 0.00 0.00 0 -ATOM 172 O 1 1 3.351 22.769 20.196 0.00 0.00 0 -ATOM 173 H 1 1 2.055 23.686 21.503 0.00 0.00 0 -ATOM 174 H 1 1 2.452 21.401 19.413 0.00 0.00 0 -ATOM 175 O 1 1 6.836 21.329 23.199 0.00 0.00 0 -ATOM 176 H 1 1 8.249 20.848 22.320 0.00 0.00 0 -ATOM 177 H 1 1 5.668 21.841 21.886 0.00 0.00 0 -ATOM 178 O 1 1 4.604 15.649 30.043 0.00 0.00 0 -ATOM 179 H 1 1 6.453 15.217 30.207 0.00 0.00 0 -ATOM 180 H 1 1 3.822 14.762 31.562 0.00 0.00 0 -ATOM 181 O 1 1 7.125 19.976 9.421 0.00 0.00 0 -ATOM 182 H 1 1 5.918 20.453 10.730 0.00 0.00 0 -ATOM 183 H 1 1 8.099 21.496 9.491 0.00 0.00 0 -ATOM 184 O 1 1 9.063 25.912 13.186 0.00 0.00 0 -ATOM 185 H 1 1 10.350 26.572 12.367 0.00 0.00 0 -ATOM 186 H 1 1 9.680 24.367 13.697 0.00 0.00 0 -ATOM 187 O 1 1 8.022 22.343 17.042 0.00 0.00 0 -ATOM 188 H 1 1 9.144 23.367 18.074 0.00 0.00 0 -ATOM 189 H 1 1 6.562 23.462 16.852 0.00 0.00 0 -ATOM 190 O 1 1 10.762 26.285 19.963 0.00 0.00 0 -ATOM 191 H 1 1 11.036 27.966 20.538 0.00 0.00 0 -ATOM 192 H 1 1 11.078 25.401 21.456 0.00 0.00 0 -ATOM 193 O 1 1 9.158 22.902 28.391 0.00 0.00 0 -ATOM 194 H 1 1 8.219 23.528 27.085 0.00 0.00 0 -ATOM 195 H 1 1 8.089 21.760 29.509 0.00 0.00 0 -ATOM 196 O 1 1 6.219 20.158 31.921 0.00 0.00 0 -ATOM 197 H 1 1 5.635 18.511 31.161 0.00 0.00 0 -ATOM 198 H 1 1 7.530 19.624 33.071 0.00 0.00 0 -ATOM 199 O 1 1 11.191 31.509 2.617 0.00 0.00 0 -ATOM 200 H 1 1 10.460 32.214 4.108 0.00 0.00 0 -ATOM 201 H 1 1 13.176 31.751 2.577 0.00 0.00 0 -ATOM 202 O 1 1 4.748 0.055 8.605 0.00 0.00 0 -ATOM 203 H 1 1 5.380 0.517 10.183 0.00 0.00 0 -ATOM 204 H 1 1 6.050 -0.306 7.480 0.00 0.00 0 -ATOM 205 O 1 1 8.695 30.809 15.731 0.00 0.00 0 -ATOM 206 H 1 1 9.189 32.103 14.495 0.00 0.00 0 -ATOM 207 H 1 1 8.447 29.069 14.868 0.00 0.00 0 -ATOM 208 O 1 1 10.128 31.402 20.766 0.00 0.00 0 -ATOM 209 H 1 1 9.456 30.905 19.155 0.00 0.00 0 -ATOM 210 H 1 1 9.020 32.731 21.415 0.00 0.00 0 -ATOM 211 O 1 1 12.238 30.162 25.837 0.00 0.00 0 -ATOM 212 H 1 1 11.418 30.908 27.110 0.00 0.00 0 -ATOM 213 H 1 1 12.396 31.331 24.678 0.00 0.00 0 -ATOM 214 O 1 1 10.395 32.537 30.624 0.00 0.00 0 -ATOM 215 H 1 1 11.042 34.339 30.751 0.00 0.00 0 -ATOM 216 H 1 1 11.378 31.486 31.538 0.00 0.00 0 -ATOM 217 O 1 1 10.438 3.626 5.087 0.00 0.00 0 -ATOM 218 H 1 1 12.435 4.082 5.136 0.00 0.00 0 -ATOM 219 H 1 1 9.822 4.284 6.681 0.00 0.00 0 -ATOM 220 O 1 1 14.762 3.401 13.776 0.00 0.00 0 -ATOM 221 H 1 1 16.518 3.824 13.376 0.00 0.00 0 -ATOM 222 H 1 1 13.752 4.757 12.964 0.00 0.00 0 -ATOM 223 O 1 1 12.382 1.012 17.643 0.00 0.00 0 -ATOM 224 H 1 1 13.346 1.997 16.444 0.00 0.00 0 -ATOM 225 H 1 1 11.931 2.133 18.998 0.00 0.00 0 -ATOM 226 O 1 1 15.278 1.293 24.559 0.00 0.00 0 -ATOM 227 H 1 1 16.071 0.946 26.365 0.00 0.00 0 -ATOM 228 H 1 1 15.794 0.199 23.499 0.00 0.00 0 -ATOM 229 O 1 1 22.226 31.627 24.712 0.00 0.00 0 -ATOM 230 H 1 1 23.338 32.595 23.876 0.00 0.00 0 -ATOM 231 H 1 1 22.161 30.053 24.132 0.00 0.00 0 -ATOM 232 O 1 1 15.640 1.847 32.717 0.00 0.00 0 -ATOM 233 H 1 1 17.488 2.473 31.874 0.00 0.00 0 -ATOM 234 H 1 1 16.403 0.869 34.267 0.00 0.00 0 -ATOM 235 O 1 1 14.858 10.199 2.754 0.00 0.00 0 -ATOM 236 H 1 1 13.360 10.712 2.282 0.00 0.00 0 -ATOM 237 H 1 1 14.560 9.316 4.559 0.00 0.00 0 -ATOM 238 O 1 1 15.717 8.469 10.739 0.00 0.00 0 -ATOM 239 H 1 1 17.323 9.581 10.875 0.00 0.00 0 -ATOM 240 H 1 1 14.574 9.631 10.221 0.00 0.00 0 -ATOM 241 O 1 1 15.248 10.398 16.525 0.00 0.00 0 -ATOM 242 H 1 1 16.324 9.181 16.149 0.00 0.00 0 -ATOM 243 H 1 1 14.172 10.488 15.098 0.00 0.00 0 -ATOM 244 O 1 1 13.226 8.438 20.801 0.00 0.00 0 -ATOM 245 H 1 1 14.043 8.996 19.295 0.00 0.00 0 -ATOM 246 H 1 1 14.661 7.802 22.093 0.00 0.00 0 -ATOM 247 O 1 1 10.173 10.961 25.875 0.00 0.00 0 -ATOM 248 H 1 1 11.477 10.223 26.940 0.00 0.00 0 -ATOM 249 H 1 1 11.269 10.738 24.343 0.00 0.00 0 -ATOM 250 O 1 1 12.792 7.737 29.173 0.00 0.00 0 -ATOM 251 H 1 1 12.199 6.038 29.475 0.00 0.00 0 -ATOM 252 H 1 1 14.427 7.450 29.617 0.00 0.00 0 -ATOM 253 O 1 1 15.180 19.498 3.578 0.00 0.00 0 -ATOM 254 H 1 1 14.883 17.596 4.080 0.00 0.00 0 -ATOM 255 H 1 1 16.754 19.579 2.626 0.00 0.00 0 -ATOM 256 O 1 1 12.517 11.093 7.701 0.00 0.00 0 -ATOM 257 H 1 1 12.224 12.778 7.555 0.00 0.00 0 -ATOM 258 H 1 1 11.150 10.393 7.057 0.00 0.00 0 -ATOM 259 O 1 1 16.266 16.271 10.758 0.00 0.00 0 -ATOM 260 H 1 1 16.507 15.795 12.768 0.00 0.00 0 -ATOM 261 H 1 1 17.725 16.977 10.292 0.00 0.00 0 -ATOM 262 O 1 1 14.069 18.399 18.897 0.00 0.00 0 -ATOM 263 H 1 1 15.513 17.523 18.155 0.00 0.00 0 -ATOM 264 H 1 1 14.958 18.709 20.673 0.00 0.00 0 -ATOM 265 O 1 1 14.099 15.480 25.510 0.00 0.00 0 -ATOM 266 H 1 1 13.698 16.872 26.938 0.00 0.00 0 -ATOM 267 H 1 1 12.567 15.379 24.444 0.00 0.00 0 -ATOM 268 O 1 1 13.309 17.574 30.292 0.00 0.00 0 -ATOM 269 H 1 1 14.937 16.934 30.810 0.00 0.00 0 -ATOM 270 H 1 1 13.969 19.494 30.012 0.00 0.00 0 -ATOM 271 O 1 1 18.371 23.257 0.925 0.00 0.00 0 -ATOM 272 H 1 1 19.479 23.480 2.321 0.00 0.00 0 -ATOM 273 H 1 1 19.087 24.325 -0.369 0.00 0.00 0 -ATOM 274 O 1 1 12.100 21.730 11.355 0.00 0.00 0 -ATOM 275 H 1 1 13.141 22.287 12.743 0.00 0.00 0 -ATOM 276 H 1 1 13.467 22.236 10.244 0.00 0.00 0 -ATOM 277 O 1 1 12.163 23.290 23.597 0.00 0.00 0 -ATOM 278 H 1 1 11.324 22.736 24.949 0.00 0.00 0 -ATOM 279 H 1 1 13.882 22.872 23.840 0.00 0.00 0 -ATOM 280 O 1 1 20.173 26.761 22.628 0.00 0.00 0 -ATOM 281 H 1 1 20.206 26.532 20.792 0.00 0.00 0 -ATOM 282 H 1 1 21.556 25.742 23.389 0.00 0.00 0 -ATOM 283 O 1 1 16.701 21.165 22.605 0.00 0.00 0 -ATOM 284 H 1 1 18.028 20.686 23.848 0.00 0.00 0 -ATOM 285 H 1 1 17.104 22.866 21.949 0.00 0.00 0 -ATOM 286 O 1 1 11.391 26.461 33.705 0.00 0.00 0 -ATOM 287 H 1 1 9.841 27.192 34.048 0.00 0.00 0 -ATOM 288 H 1 1 11.776 25.540 35.243 0.00 0.00 0 -ATOM 289 O 1 1 9.898 25.989 4.553 0.00 0.00 0 -ATOM 290 H 1 1 8.902 26.131 6.039 0.00 0.00 0 -ATOM 291 H 1 1 10.287 27.806 4.376 0.00 0.00 0 -ATOM 292 O 1 1 14.308 26.960 10.877 0.00 0.00 0 -ATOM 293 H 1 1 15.302 27.405 12.173 0.00 0.00 0 -ATOM 294 H 1 1 15.463 26.151 9.633 0.00 0.00 0 -ATOM 295 O 1 1 13.433 22.960 16.904 0.00 0.00 0 -ATOM 296 H 1 1 13.409 24.131 18.132 0.00 0.00 0 -ATOM 297 H 1 1 13.624 21.191 17.520 0.00 0.00 0 -ATOM 298 O 1 1 16.409 26.768 26.875 0.00 0.00 0 -ATOM 299 H 1 1 17.590 26.987 25.431 0.00 0.00 0 -ATOM 300 H 1 1 14.751 27.703 26.230 0.00 0.00 0 -ATOM 301 O 1 1 14.405 22.733 29.892 0.00 0.00 0 -ATOM 302 H 1 1 15.423 23.079 28.494 0.00 0.00 0 -ATOM 303 H 1 1 12.826 23.259 29.416 0.00 0.00 0 -ATOM 304 O 1 1 6.905 29.408 0.749 0.00 0.00 0 -ATOM 305 H 1 1 8.428 30.483 1.567 0.00 0.00 0 -ATOM 306 H 1 1 6.353 30.814 -0.444 0.00 0.00 0 -ATOM 307 O 1 1 9.189 34.159 6.509 0.00 0.00 0 -ATOM 308 H 1 1 10.198 34.193 8.002 0.00 0.00 0 -ATOM 309 H 1 1 9.890 35.692 5.785 0.00 0.00 0 -ATOM 310 O 1 1 14.256 32.316 9.369 0.00 0.00 0 -ATOM 311 H 1 1 15.733 32.867 9.486 0.00 0.00 0 -ATOM 312 H 1 1 14.754 30.670 10.090 0.00 0.00 0 -ATOM 313 O 1 1 14.714 30.841 16.516 0.00 0.00 0 -ATOM 314 H 1 1 13.748 29.551 17.279 0.00 0.00 0 -ATOM 315 H 1 1 13.218 31.933 16.614 0.00 0.00 0 -ATOM 316 O 1 1 18.409 33.641 20.611 0.00 0.00 0 -ATOM 317 H 1 1 19.601 32.274 21.115 0.00 0.00 0 -ATOM 318 H 1 1 17.360 32.655 19.518 0.00 0.00 0 -ATOM 319 O 1 1 16.062 28.638 32.207 0.00 0.00 0 -ATOM 320 H 1 1 14.648 27.958 33.253 0.00 0.00 0 -ATOM 321 H 1 1 15.752 28.014 30.522 0.00 0.00 0 -ATOM 322 O 1 1 16.200 30.895 1.473 0.00 0.00 0 -ATOM 323 H 1 1 16.626 29.968 -0.130 0.00 0.00 0 -ATOM 324 H 1 1 17.167 29.833 2.927 0.00 0.00 0 -ATOM 325 O 1 1 20.278 3.529 6.048 0.00 0.00 0 -ATOM 326 H 1 1 20.977 3.611 4.575 0.00 0.00 0 -ATOM 327 H 1 1 21.312 4.513 7.251 0.00 0.00 0 -ATOM 328 O 1 1 23.079 5.778 10.408 0.00 0.00 0 -ATOM 329 H 1 1 24.650 6.259 10.838 0.00 0.00 0 -ATOM 330 H 1 1 22.342 7.609 10.178 0.00 0.00 0 -ATOM 331 O 1 1 19.581 2.031 12.110 0.00 0.00 0 -ATOM 332 H 1 1 19.039 1.082 10.440 0.00 0.00 0 -ATOM 333 H 1 1 21.141 2.991 11.851 0.00 0.00 0 -ATOM 334 O 1 1 22.005 3.223 23.178 0.00 0.00 0 -ATOM 335 H 1 1 21.429 4.090 24.554 0.00 0.00 0 -ATOM 336 H 1 1 20.654 1.791 22.711 0.00 0.00 0 -ATOM 337 O 1 1 16.630 6.422 23.792 0.00 0.00 0 -ATOM 338 H 1 1 16.219 4.804 24.406 0.00 0.00 0 -ATOM 339 H 1 1 17.066 7.128 25.282 0.00 0.00 0 -ATOM 340 O 1 1 21.676 5.564 28.158 0.00 0.00 0 -ATOM 341 H 1 1 20.658 6.717 29.185 0.00 0.00 0 -ATOM 342 H 1 1 23.413 5.828 28.996 0.00 0.00 0 -ATOM 343 O 1 1 15.257 5.265 5.626 0.00 0.00 0 -ATOM 344 H 1 1 16.914 4.519 5.490 0.00 0.00 0 -ATOM 345 H 1 1 15.144 6.150 6.972 0.00 0.00 0 -ATOM 346 O 1 1 20.137 11.082 10.437 0.00 0.00 0 -ATOM 347 H 1 1 20.021 10.947 8.733 0.00 0.00 0 -ATOM 348 H 1 1 21.025 12.555 10.853 0.00 0.00 0 -ATOM 349 O 1 1 23.089 14.627 12.437 0.00 0.00 0 -ATOM 350 H 1 1 24.716 15.254 12.736 0.00 0.00 0 -ATOM 351 H 1 1 23.284 13.228 13.653 0.00 0.00 0 -ATOM 352 O 1 1 24.083 12.649 22.566 0.00 0.00 0 -ATOM 353 H 1 1 22.397 12.663 23.042 0.00 0.00 0 -ATOM 354 H 1 1 24.901 13.851 23.565 0.00 0.00 0 -ATOM 355 O 1 1 17.865 7.909 30.036 0.00 0.00 0 -ATOM 356 H 1 1 17.509 8.045 31.982 0.00 0.00 0 -ATOM 357 H 1 1 18.078 9.582 29.318 0.00 0.00 0 -ATOM 358 O 1 1 18.824 8.486 0.104 0.00 0.00 0 -ATOM 359 H 1 1 19.997 10.191 -0.057 0.00 0.00 0 -ATOM 360 H 1 1 17.077 8.998 0.779 0.00 0.00 0 -ATOM 361 O 1 1 20.122 9.143 5.343 0.00 0.00 0 -ATOM 362 H 1 1 19.373 8.819 3.821 0.00 0.00 0 -ATOM 363 H 1 1 21.998 8.776 5.128 0.00 0.00 0 -ATOM 364 O 1 1 16.413 14.459 5.855 0.00 0.00 0 -ATOM 365 H 1 1 15.536 13.007 5.239 0.00 0.00 0 -ATOM 366 H 1 1 16.006 14.725 7.737 0.00 0.00 0 -ATOM 367 O 1 1 17.561 15.066 15.654 0.00 0.00 0 -ATOM 368 H 1 1 17.575 13.398 16.055 0.00 0.00 0 -ATOM 369 H 1 1 18.978 15.828 16.400 0.00 0.00 0 -ATOM 370 O 1 1 26.374 17.047 24.817 0.00 0.00 0 -ATOM 371 H 1 1 27.983 17.098 25.632 0.00 0.00 0 -ATOM 372 H 1 1 25.629 18.751 24.919 0.00 0.00 0 -ATOM 373 O 1 1 19.784 12.960 28.706 0.00 0.00 0 -ATOM 374 H 1 1 21.662 13.055 28.871 0.00 0.00 0 -ATOM 375 H 1 1 19.545 14.070 27.143 0.00 0.00 0 -ATOM 376 O 1 1 17.891 16.733 32.499 0.00 0.00 0 -ATOM 377 H 1 1 18.327 15.240 31.277 0.00 0.00 0 -ATOM 378 H 1 1 18.633 18.335 31.693 0.00 0.00 0 -ATOM 379 O 1 1 23.733 23.024 1.663 0.00 0.00 0 -ATOM 380 H 1 1 24.800 24.052 2.776 0.00 0.00 0 -ATOM 381 H 1 1 24.693 22.618 0.198 0.00 0.00 0 -ATOM 382 O 1 1 20.789 18.440 9.443 0.00 0.00 0 -ATOM 383 H 1 1 20.766 17.257 7.881 0.00 0.00 0 -ATOM 384 H 1 1 21.896 17.345 10.385 0.00 0.00 0 -ATOM 385 O 1 1 21.574 17.493 17.838 0.00 0.00 0 -ATOM 386 H 1 1 20.597 18.955 17.218 0.00 0.00 0 -ATOM 387 H 1 1 22.538 16.874 16.251 0.00 0.00 0 -ATOM 388 O 1 1 19.168 14.748 24.131 0.00 0.00 0 -ATOM 389 H 1 1 19.711 16.390 23.712 0.00 0.00 0 -ATOM 390 H 1 1 17.429 14.695 24.403 0.00 0.00 0 -ATOM 391 O 1 1 22.149 20.198 24.977 0.00 0.00 0 -ATOM 392 H 1 1 21.639 20.924 26.486 0.00 0.00 0 -ATOM 393 H 1 1 22.656 21.657 24.411 0.00 0.00 0 -ATOM 394 O 1 1 20.565 20.792 29.600 0.00 0.00 0 -ATOM 395 H 1 1 22.264 20.409 30.214 0.00 0.00 0 -ATOM 396 H 1 1 20.548 22.408 30.597 0.00 0.00 0 -ATOM 397 O 1 1 20.802 26.547 9.615 0.00 0.00 0 -ATOM 398 H 1 1 20.099 27.984 8.338 0.00 0.00 0 -ATOM 399 H 1 1 21.277 27.539 11.325 0.00 0.00 0 -ATOM 400 O 1 1 16.283 23.589 7.779 0.00 0.00 0 -ATOM 401 H 1 1 16.093 21.973 6.712 0.00 0.00 0 -ATOM 402 H 1 1 17.901 22.971 8.154 0.00 0.00 0 -ATOM 403 O 1 1 18.469 29.798 13.568 0.00 0.00 0 -ATOM 404 H 1 1 19.712 31.216 13.506 0.00 0.00 0 -ATOM 405 H 1 1 16.872 30.343 14.396 0.00 0.00 0 -ATOM 406 O 1 1 18.790 21.712 16.060 0.00 0.00 0 -ATOM 407 H 1 1 19.878 23.090 16.485 0.00 0.00 0 -ATOM 408 H 1 1 17.201 22.326 15.819 0.00 0.00 0 -ATOM 409 O 1 1 21.747 26.084 16.349 0.00 0.00 0 -ATOM 410 H 1 1 20.783 27.021 15.300 0.00 0.00 0 -ATOM 411 H 1 1 22.705 27.328 17.206 0.00 0.00 0 -ATOM 412 O 1 1 20.769 26.211 32.050 0.00 0.00 0 -ATOM 413 H 1 1 21.488 27.404 33.328 0.00 0.00 0 -ATOM 414 H 1 1 18.989 26.710 32.145 0.00 0.00 0 -ATOM 415 O 1 1 19.820 29.181 5.559 0.00 0.00 0 -ATOM 416 H 1 1 20.991 29.509 4.109 0.00 0.00 0 -ATOM 417 H 1 1 19.431 31.018 6.221 0.00 0.00 0 -ATOM 418 O 1 1 19.240 33.867 7.993 0.00 0.00 0 -ATOM 419 H 1 1 19.107 35.039 6.604 0.00 0.00 0 -ATOM 420 H 1 1 20.697 33.671 9.063 0.00 0.00 0 -ATOM 421 O 1 1 22.511 34.976 15.793 0.00 0.00 0 -ATOM 422 H 1 1 23.716 36.163 16.603 0.00 0.00 0 -ATOM 423 H 1 1 21.699 36.150 14.467 0.00 0.00 0 -ATOM 424 O 1 1 22.622 30.284 19.069 0.00 0.00 0 -ATOM 425 H 1 1 22.049 31.351 17.725 0.00 0.00 0 -ATOM 426 H 1 1 24.411 30.773 19.576 0.00 0.00 0 -ATOM 427 O 1 1 18.639 33.611 28.369 0.00 0.00 0 -ATOM 428 H 1 1 18.226 32.159 29.103 0.00 0.00 0 -ATOM 429 H 1 1 19.906 33.008 27.158 0.00 0.00 0 -ATOM 430 O 1 1 22.520 1.325 31.926 0.00 0.00 0 -ATOM 431 H 1 1 22.803 2.668 30.796 0.00 0.00 0 -ATOM 432 H 1 1 21.045 0.425 31.122 0.00 0.00 0 -ATOM 433 O 1 1 21.754 3.789 1.159 0.00 0.00 0 -ATOM 434 H 1 1 22.085 2.785 -0.180 0.00 0.00 0 -ATOM 435 H 1 1 20.850 5.175 0.610 0.00 0.00 0 -ATOM 436 O 1 1 28.457 5.539 12.133 0.00 0.00 0 -ATOM 437 H 1 1 29.489 4.390 11.182 0.00 0.00 0 -ATOM 438 H 1 1 29.161 7.131 12.587 0.00 0.00 0 -ATOM 439 O 1 1 22.495 5.966 17.324 0.00 0.00 0 -ATOM 440 H 1 1 24.377 5.379 17.393 0.00 0.00 0 -ATOM 441 H 1 1 21.906 5.491 18.857 0.00 0.00 0 -ATOM 442 O 1 1 28.128 3.304 22.287 0.00 0.00 0 -ATOM 443 H 1 1 28.123 2.999 20.491 0.00 0.00 0 -ATOM 444 H 1 1 26.533 3.355 22.876 0.00 0.00 0 -ATOM 445 O 1 1 28.378 10.455 27.266 0.00 0.00 0 -ATOM 446 H 1 1 30.019 10.292 28.051 0.00 0.00 0 -ATOM 447 H 1 1 28.635 10.039 25.463 0.00 0.00 0 -ATOM 448 O 1 1 27.031 8.353 34.806 0.00 0.00 0 -ATOM 449 H 1 1 26.116 9.984 34.571 0.00 0.00 0 -ATOM 450 H 1 1 28.685 8.951 34.739 0.00 0.00 0 -ATOM 451 O 1 1 24.951 8.160 4.454 0.00 0.00 0 -ATOM 452 H 1 1 25.930 9.616 5.160 0.00 0.00 0 -ATOM 453 H 1 1 25.947 7.994 2.724 0.00 0.00 0 -ATOM 454 O 1 1 26.937 12.436 6.869 0.00 0.00 0 -ATOM 455 H 1 1 25.492 13.284 6.708 0.00 0.00 0 -ATOM 456 H 1 1 27.689 13.332 8.266 0.00 0.00 0 -ATOM 457 O 1 1 23.365 11.214 16.933 0.00 0.00 0 -ATOM 458 H 1 1 22.247 9.744 16.789 0.00 0.00 0 -ATOM 459 H 1 1 23.264 12.035 18.539 0.00 0.00 0 -ATOM 460 O 1 1 28.321 8.759 22.158 0.00 0.00 0 -ATOM 461 H 1 1 27.662 6.895 22.482 0.00 0.00 0 -ATOM 462 H 1 1 26.971 9.710 21.902 0.00 0.00 0 -ATOM 463 O 1 1 27.071 6.109 29.555 0.00 0.00 0 -ATOM 464 H 1 1 27.591 7.663 28.857 0.00 0.00 0 -ATOM 465 H 1 1 27.304 6.320 31.261 0.00 0.00 0 -ATOM 466 O 1 1 22.474 11.704 34.640 0.00 0.00 0 -ATOM 467 H 1 1 22.752 13.304 35.584 0.00 0.00 0 -ATOM 468 H 1 1 22.840 12.090 33.030 0.00 0.00 0 -ATOM 469 O 1 1 21.656 14.971 5.615 0.00 0.00 0 -ATOM 470 H 1 1 21.690 15.860 3.977 0.00 0.00 0 -ATOM 471 H 1 1 19.964 14.225 5.774 0.00 0.00 0 -ATOM 472 O 1 1 28.539 21.492 9.820 0.00 0.00 0 -ATOM 473 H 1 1 27.288 22.181 8.688 0.00 0.00 0 -ATOM 474 H 1 1 28.065 22.420 11.602 0.00 0.00 0 -ATOM 475 O 1 1 28.364 16.020 11.109 0.00 0.00 0 -ATOM 476 H 1 1 30.033 16.649 12.089 0.00 0.00 0 -ATOM 477 H 1 1 28.456 17.440 10.082 0.00 0.00 0 -ATOM 478 O 1 1 0.054 13.686 18.103 0.00 0.00 0 -ATOM 479 H 1 1 -1.714 12.928 18.841 0.00 0.00 0 -ATOM 480 H 1 1 1.008 12.429 17.383 0.00 0.00 0 -ATOM 481 O 1 1 24.636 12.894 29.957 0.00 0.00 0 -ATOM 482 H 1 1 25.906 13.914 31.183 0.00 0.00 0 -ATOM 483 H 1 1 25.641 11.609 29.162 0.00 0.00 0 -ATOM 484 O 1 1 21.548 17.250 0.749 0.00 0.00 0 -ATOM 485 H 1 1 21.843 19.026 0.905 0.00 0.00 0 -ATOM 486 H 1 1 20.385 16.716 -0.697 0.00 0.00 0 -ATOM 487 O 1 1 26.095 27.274 4.520 0.00 0.00 0 -ATOM 488 H 1 1 27.889 26.458 4.505 0.00 0.00 0 -ATOM 489 H 1 1 25.648 26.970 6.165 0.00 0.00 0 -ATOM 490 O 1 1 23.610 22.515 8.008 0.00 0.00 0 -ATOM 491 H 1 1 22.653 21.187 8.739 0.00 0.00 0 -ATOM 492 H 1 1 22.286 24.095 8.444 0.00 0.00 0 -ATOM 493 O 1 1 27.355 18.929 18.180 0.00 0.00 0 -ATOM 494 H 1 1 27.200 20.349 17.155 0.00 0.00 0 -ATOM 495 H 1 1 25.579 18.322 18.770 0.00 0.00 0 -ATOM 496 O 1 1 26.765 23.633 14.444 0.00 0.00 0 -ATOM 497 H 1 1 27.441 25.298 13.651 0.00 0.00 0 -ATOM 498 H 1 1 25.086 24.256 14.749 0.00 0.00 0 -ATOM 499 O 1 1 31.478 20.769 20.986 0.00 0.00 0 -ATOM 500 H 1 1 30.440 22.509 21.135 0.00 0.00 0 -ATOM 501 H 1 1 30.567 19.656 20.043 0.00 0.00 0 -ATOM 502 O 1 1 24.812 20.412 32.668 0.00 0.00 0 -ATOM 503 H 1 1 26.242 21.478 31.874 0.00 0.00 0 -ATOM 504 H 1 1 25.787 19.023 33.158 0.00 0.00 0 -ATOM 505 O 1 1 22.105 29.076 0.928 0.00 0.00 0 -ATOM 506 H 1 1 23.296 27.923 1.739 0.00 0.00 0 -ATOM 507 H 1 1 22.623 30.994 0.882 0.00 0.00 0 -ATOM 508 O 1 1 29.572 31.256 8.626 0.00 0.00 0 -ATOM 509 H 1 1 30.795 30.203 7.736 0.00 0.00 0 -ATOM 510 H 1 1 28.277 31.519 7.260 0.00 0.00 0 -ATOM 511 O 1 1 31.817 34.843 18.283 0.00 0.00 0 -ATOM 512 H 1 1 32.438 34.389 16.474 0.00 0.00 0 -ATOM 513 H 1 1 32.743 36.422 18.341 0.00 0.00 0 -ATOM 514 O 1 1 27.915 25.601 19.033 0.00 0.00 0 -ATOM 515 H 1 1 29.358 26.561 19.190 0.00 0.00 0 -ATOM 516 H 1 1 28.148 24.429 17.530 0.00 0.00 0 -ATOM 517 O 1 1 24.548 24.654 24.025 0.00 0.00 0 -ATOM 518 H 1 1 25.528 25.635 22.824 0.00 0.00 0 -ATOM 519 H 1 1 25.300 25.200 25.645 0.00 0.00 0 -ATOM 520 O 1 1 28.540 22.922 30.370 0.00 0.00 0 -ATOM 521 H 1 1 27.414 24.096 29.781 0.00 0.00 0 -ATOM 522 H 1 1 29.674 23.914 31.873 0.00 0.00 0 -ATOM 523 O 1 1 24.969 33.623 1.014 0.00 0.00 0 -ATOM 524 H 1 1 26.521 33.058 1.518 0.00 0.00 0 -ATOM 525 H 1 1 24.990 34.322 -0.683 0.00 0.00 0 -ATOM 526 O 1 1 23.075 32.171 11.324 0.00 0.00 0 -ATOM 527 H 1 1 23.316 32.775 13.097 0.00 0.00 0 -ATOM 528 H 1 1 24.460 33.203 10.662 0.00 0.00 0 -ATOM 529 O 1 1 27.497 2.736 17.224 0.00 0.00 0 -ATOM 530 H 1 1 28.397 3.415 15.715 0.00 0.00 0 -ATOM 531 H 1 1 28.234 1.233 17.412 0.00 0.00 0 -ATOM 532 O 1 1 26.369 33.060 22.077 0.00 0.00 0 -ATOM 533 H 1 1 26.170 34.746 22.264 0.00 0.00 0 -ATOM 534 H 1 1 27.592 32.404 23.321 0.00 0.00 0 -ATOM 535 O 1 1 30.221 30.950 25.843 0.00 0.00 0 -ATOM 536 H 1 1 30.305 29.038 26.208 0.00 0.00 0 -ATOM 537 H 1 1 30.363 31.979 27.414 0.00 0.00 0 -ATOM 538 O 1 1 24.973 26.732 28.607 0.00 0.00 0 -ATOM 539 H 1 1 25.385 28.369 29.248 0.00 0.00 0 -ATOM 540 H 1 1 23.330 26.597 29.234 0.00 0.00 0 -ATOM 541 O 1 1 32.165 4.857 2.258 0.00 0.00 0 -ATOM 542 H 1 1 32.417 6.195 1.157 0.00 0.00 0 -ATOM 543 H 1 1 32.615 3.727 1.112 0.00 0.00 0 -ATOM 544 O 1 1 28.067 3.533 5.217 0.00 0.00 0 -ATOM 545 H 1 1 26.960 4.447 4.158 0.00 0.00 0 -ATOM 546 H 1 1 29.875 3.863 4.448 0.00 0.00 0 -ATOM 547 O 1 1 33.279 2.782 13.028 0.00 0.00 0 -ATOM 548 H 1 1 33.708 3.955 11.817 0.00 0.00 0 -ATOM 549 H 1 1 33.656 3.545 14.631 0.00 0.00 0 -ATOM 550 O 1 1 34.278 4.944 17.492 0.00 0.00 0 -ATOM 551 H 1 1 33.438 6.563 17.876 0.00 0.00 0 -ATOM 552 H 1 1 34.906 4.452 18.995 0.00 0.00 0 -ATOM 553 O 1 1 32.363 1.908 26.092 0.00 0.00 0 -ATOM 554 H 1 1 31.941 1.683 24.268 0.00 0.00 0 -ATOM 555 H 1 1 33.850 1.390 26.904 0.00 0.00 0 -ATOM 556 O 1 1 27.982 0.418 28.241 0.00 0.00 0 -ATOM 557 H 1 1 27.516 2.080 28.309 0.00 0.00 0 -ATOM 558 H 1 1 29.593 0.176 27.299 0.00 0.00 0 -ATOM 559 O 1 1 28.845 14.672 2.724 0.00 0.00 0 -ATOM 560 H 1 1 27.963 13.930 4.139 0.00 0.00 0 -ATOM 561 H 1 1 30.386 15.714 3.379 0.00 0.00 0 -ATOM 562 O 1 1 28.083 10.618 14.298 0.00 0.00 0 -ATOM 563 H 1 1 28.623 12.160 13.293 0.00 0.00 0 -ATOM 564 H 1 1 26.486 11.015 15.379 0.00 0.00 0 -ATOM 565 O 1 1 33.867 10.545 13.306 0.00 0.00 0 -ATOM 566 H 1 1 35.165 9.612 13.810 0.00 0.00 0 -ATOM 567 H 1 1 33.615 10.270 11.513 0.00 0.00 0 -ATOM 568 O 1 1 31.790 9.696 18.223 0.00 0.00 0 -ATOM 569 H 1 1 30.484 9.334 19.421 0.00 0.00 0 -ATOM 570 H 1 1 30.834 10.096 16.929 0.00 0.00 0 -ATOM 571 O 1 1 30.141 15.006 21.532 0.00 0.00 0 -ATOM 572 H 1 1 28.565 15.594 22.099 0.00 0.00 0 -ATOM 573 H 1 1 30.942 14.253 23.077 0.00 0.00 0 -ATOM 574 O 1 1 32.798 10.732 30.680 0.00 0.00 0 -ATOM 575 H 1 1 34.073 9.528 30.799 0.00 0.00 0 -ATOM 576 H 1 1 32.991 11.512 28.983 0.00 0.00 0 -ATOM 577 O 1 1 33.652 16.265 5.086 0.00 0.00 0 -ATOM 578 H 1 1 35.399 16.239 4.730 0.00 0.00 0 -ATOM 579 H 1 1 33.503 17.939 5.631 0.00 0.00 0 -ATOM 580 O 1 1 31.947 10.799 7.943 0.00 0.00 0 -ATOM 581 H 1 1 29.894 10.549 7.619 0.00 0.00 0 -ATOM 582 H 1 1 32.271 12.414 7.075 0.00 0.00 0 -ATOM 583 O 1 1 0.329 15.516 11.746 0.00 0.00 0 -ATOM 584 H 1 1 -0.446 14.249 12.939 0.00 0.00 0 -ATOM 585 H 1 1 -0.685 17.018 11.935 0.00 0.00 0 -ATOM 586 O 1 1 4.262 19.165 14.308 0.00 0.00 0 -ATOM 587 H 1 1 3.579 17.691 14.920 0.00 0.00 0 -ATOM 588 H 1 1 5.723 19.183 15.204 0.00 0.00 0 -ATOM 589 O 1 1 32.995 13.546 25.948 0.00 0.00 0 -ATOM 590 H 1 1 32.167 15.060 26.787 0.00 0.00 0 -ATOM 591 H 1 1 34.425 13.800 25.007 0.00 0.00 0 -ATOM 592 O 1 1 1.773 13.524 34.037 0.00 0.00 0 -ATOM 593 H 1 1 0.227 14.409 33.446 0.00 0.00 0 -ATOM 594 H 1 1 2.167 14.670 35.511 0.00 0.00 0 -ATOM 595 O 1 1 33.029 20.529 7.247 0.00 0.00 0 -ATOM 596 H 1 1 34.388 21.414 8.003 0.00 0.00 0 -ATOM 597 H 1 1 31.451 20.831 8.182 0.00 0.00 0 -ATOM 598 O 1 1 2.037 24.250 10.251 0.00 0.00 0 -ATOM 599 H 1 1 3.743 25.008 9.876 0.00 0.00 0 -ATOM 600 H 1 1 1.894 25.043 11.903 0.00 0.00 0 -ATOM 601 O 1 1 32.753 19.259 13.976 0.00 0.00 0 -ATOM 602 H 1 1 32.792 20.886 13.792 0.00 0.00 0 -ATOM 603 H 1 1 34.334 18.799 14.976 0.00 0.00 0 -ATOM 604 O 1 1 0.396 18.673 18.699 0.00 0.00 0 -ATOM 605 H 1 1 -1.211 18.950 19.127 0.00 0.00 0 -ATOM 606 H 1 1 0.469 16.977 18.436 0.00 0.00 0 -ATOM 607 O 1 1 30.855 18.370 27.959 0.00 0.00 0 -ATOM 608 H 1 1 29.759 19.681 28.690 0.00 0.00 0 -ATOM 609 H 1 1 32.103 19.477 26.763 0.00 0.00 0 -ATOM 610 O 1 1 27.723 15.992 33.091 0.00 0.00 0 -ATOM 611 H 1 1 29.390 16.423 32.192 0.00 0.00 0 -ATOM 612 H 1 1 27.801 15.859 34.804 0.00 0.00 0 -ATOM 613 O 1 1 31.068 27.895 3.348 0.00 0.00 0 -ATOM 614 H 1 1 32.517 27.825 4.610 0.00 0.00 0 -ATOM 615 H 1 1 31.529 29.459 2.324 0.00 0.00 0 -ATOM 616 O 1 1 35.039 28.008 6.663 0.00 0.00 0 -ATOM 617 H 1 1 35.966 26.934 7.683 0.00 0.00 0 -ATOM 618 H 1 1 36.055 28.336 5.336 0.00 0.00 0 -ATOM 619 O 1 1 29.356 28.196 13.025 0.00 0.00 0 -ATOM 620 H 1 1 29.210 29.335 14.589 0.00 0.00 0 -ATOM 621 H 1 1 28.874 29.629 11.867 0.00 0.00 0 -ATOM 622 O 1 1 32.386 28.434 18.961 0.00 0.00 0 -ATOM 623 H 1 1 33.368 28.574 20.411 0.00 0.00 0 -ATOM 624 H 1 1 33.410 27.406 17.949 0.00 0.00 0 -ATOM 625 O 1 1 30.898 25.390 25.799 0.00 0.00 0 -ATOM 626 H 1 1 32.369 25.913 24.580 0.00 0.00 0 -ATOM 627 H 1 1 31.317 24.075 27.029 0.00 0.00 0 -ATOM 628 O 1 1 32.259 25.611 33.104 0.00 0.00 0 -ATOM 629 H 1 1 32.238 25.736 34.806 0.00 0.00 0 -ATOM 630 H 1 1 33.920 25.042 32.775 0.00 0.00 0 -ATOM 631 O 1 1 30.290 32.645 1.341 0.00 0.00 0 -ATOM 632 H 1 1 29.949 32.793 -0.430 0.00 0.00 0 -ATOM 633 H 1 1 31.762 33.340 1.847 0.00 0.00 0 -ATOM 634 O 1 1 25.536 34.235 6.469 0.00 0.00 0 -ATOM 635 H 1 1 25.716 36.059 6.651 0.00 0.00 0 -ATOM 636 H 1 1 25.283 33.866 4.895 0.00 0.00 0 -ATOM 637 O 1 1 31.674 33.161 13.106 0.00 0.00 0 -ATOM 638 H 1 1 31.793 34.863 13.281 0.00 0.00 0 -ATOM 639 H 1 1 30.425 32.928 11.783 0.00 0.00 0 -ATOM 640 O 1 1 33.844 32.668 22.296 0.00 0.00 0 -ATOM 641 H 1 1 32.750 32.234 23.524 0.00 0.00 0 -ATOM 642 H 1 1 32.917 32.875 20.736 0.00 0.00 0 -ATOM 643 O 1 1 31.603 30.542 30.805 0.00 0.00 0 -ATOM 644 H 1 1 33.451 30.804 30.468 0.00 0.00 0 -ATOM 645 H 1 1 31.575 28.816 31.756 0.00 0.00 0 -ATOM 646 O 1 1 26.295 31.235 30.599 0.00 0.00 0 -ATOM 647 H 1 1 27.834 30.515 30.607 0.00 0.00 0 -ATOM 648 H 1 1 26.362 32.920 29.856 0.00 0.00 0 -END diff --git a/tools/i-pi/examples/lammps/h2o-pimd/data.water b/tools/i-pi/examples/lammps/h2o-pimd/data.water deleted file mode 100644 index 13c75e9933..0000000000 --- a/tools/i-pi/examples/lammps/h2o-pimd/data.water +++ /dev/null @@ -1,1331 +0,0 @@ -LAMMPS Description - - 648 atoms - 432 bonds - 216 angles - - 2 atom types - 1 bond types - 1 angle types - - 0 35.233 xlo xhi - 0 35.233 ylo yhi - 0 35.233 zlo zhi - -Masses - - 1 15.9994 - 2 1.0080 - -Bond Coeffs - - 1 1.78 0.2708585 -0.327738785 0.231328959 - -Angle Coeffs - - 1 0.0700 107.400000 - -Atoms - - 1 1 1 -1.1128 3.84600000 5.67200001 1.32300000 - 2 1 2 0.5564 2.97900000 7.05400000 0.85700000 - 3 1 2 0.5564 5.52500001 5.69700001 0.45100000 - 4 2 1 -1.1128 34.55700001 34.34100000 3.07800000 - 5 2 2 0.5564 33.72200001 34.68900000 4.84000001 - 6 2 2 0.5564 36.02900000 33.22000001 3.71100001 - 7 3 1 -1.1128 5.59100000 1.96299999 13.47700000 - 8 3 2 0.5564 7.26500000 1.86400000 13.85100001 - 9 3 2 0.5564 5.00899999 3.55500000 13.91599999 - 10 4 1 -1.1128 1.06000000 2.06100000 21.71800001 - 11 4 2 0.5564 0.75700000 0.26100000 21.82000000 - 12 4 2 0.5564 0.21300001 3.01299999 23.04700000 - 13 5 1 -1.1128 1.20000000 1.33700000 29.00599999 - 14 5 2 0.5564 0.81800000 1.88399999 30.73200000 - 15 5 2 0.5564 2.88300001 1.82500000 29.01100000 - 16 6 1 -1.1128 1.33100001 1.38599999 34.30600001 - 17 6 2 0.5564 2.39200001 2.89799999 34.84600000 - 18 6 2 0.5564 0.81400000 0.53200001 35.83600000 - 19 7 1 -1.1128 31.45100000 10.20100000 0.72599999 - 20 7 2 0.5564 32.28199999 10.87699999 -0.75000000 - 21 7 2 0.5564 30.91999999 11.59399999 1.67700000 - 22 8 1 -1.1128 0.83600000 10.80800001 4.29800000 - 23 8 2 0.5564 0.30500000 10.64300001 2.79300000 - 24 8 2 0.5564 -0.35600001 10.33400000 5.52400000 - 25 9 1 -1.1128 34.38100001 5.97900000 9.19400000 - 26 9 2 0.5564 33.61600000 7.67300000 8.85700000 - 27 9 2 0.5564 35.11500000 5.25999999 7.61800001 - 28 10 1 -1.1128 33.21200000 6.48000000 24.27799999 - 29 10 2 0.5564 31.62400000 6.90800001 23.52100001 - 30 10 2 0.5564 32.54400000 4.99000000 24.98200000 - 31 11 1 -1.1128 1.99200000 9.00199999 26.86300000 - 32 11 2 0.5564 1.85600000 10.17500000 25.57899999 - 33 11 2 0.5564 0.51900000 8.09899999 26.38599999 - 34 12 1 -1.1128 2.05400000 8.66000000 32.51499999 - 35 12 2 0.5564 2.16699999 8.72700000 30.49400000 - 36 12 2 0.5564 2.37400001 10.51300000 33.03799999 - 37 13 1 -1.1128 3.40200000 16.63900001 3.00800000 - 38 13 2 0.5564 4.12700001 15.87200001 4.44600001 - 39 13 2 0.5564 2.90500001 18.33899999 3.15999999 - 40 14 1 -1.1128 4.22200000 15.44400000 8.07200000 - 41 14 2 0.5564 5.21100000 16.75600000 8.29900001 - 42 14 2 0.5564 2.56000000 15.49200001 8.86000000 - 43 15 1 -1.1128 2.83100000 9.24599999 16.48800000 - 44 15 2 0.5564 2.86900001 8.02300001 18.05000000 - 45 15 2 0.5564 3.96000000 8.46700001 15.15400000 - 46 16 1 -1.1128 5.56300000 6.00300000 20.90700000 - 47 16 2 0.5564 4.65300000 4.63800000 21.48000000 - 48 16 2 0.5564 6.40500000 6.20800000 22.52899999 - 49 17 1 -1.1128 2.08700001 13.37000000 22.91299999 - 50 17 2 0.5564 2.83200000 14.80400001 23.42200000 - 51 17 2 0.5564 1.43400000 13.50900000 21.19599999 - 52 18 1 -1.1128 3.36900000 17.88600000 25.10900001 - 53 18 2 0.5564 3.65500000 17.20000000 26.76599999 - 54 18 2 0.5564 4.77200001 18.97699999 24.49999999 - 55 19 1 -1.1128 34.76400000 20.80300000 0.94800001 - 56 19 2 0.5564 35.20999999 21.26700001 2.81599999 - 57 19 2 0.5564 35.96200001 21.72599999 0.13099999 - 58 20 1 -1.1128 2.83600000 24.17799999 15.22900000 - 59 20 2 0.5564 2.79500000 22.34599999 14.87600001 - 60 20 2 0.5564 2.41399999 24.11500000 17.13000001 - 61 21 1 -1.1128 33.00000000 24.48100000 15.23000000 - 62 21 2 0.5564 34.63999999 24.80400001 15.01299999 - 63 21 2 0.5564 32.40100000 25.76400000 14.29500001 - 64 22 1 -1.1128 0.40399999 26.77900001 23.39999999 - 65 22 2 0.5564 1.35300001 27.24800000 24.98700001 - 66 22 2 0.5564 1.54600001 28.05000000 22.31700001 - 67 23 1 -1.1128 34.22200000 21.38000000 25.41799999 - 68 23 2 0.5564 35.66899999 20.15100000 25.31700001 - 69 23 2 0.5564 32.96000000 21.18000000 23.99200000 - 70 24 1 -1.1128 33.25900000 17.43800000 32.48000000 - 71 24 2 0.5564 33.31399999 18.78200000 33.88300001 - 72 24 2 0.5564 32.74300001 18.18100001 30.87100000 - 73 25 1 -1.1128 4.46300000 21.97900000 3.93600000 - 74 25 2 0.5564 5.85600000 23.08400001 3.39999999 - 75 25 2 0.5564 3.98600000 22.18000000 5.60200000 - 76 26 1 -1.1128 6.25800000 25.85100001 8.52000000 - 77 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b/tools/i-pi/examples/lammps/h2o-pimd/in.water deleted file mode 100644 index d1d9048cc8..0000000000 --- a/tools/i-pi/examples/lammps/h2o-pimd/in.water +++ /dev/null @@ -1,32 +0,0 @@ -units electron -atom_style full - -#pair_style lj/cut/coul/long 17.01 -pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 -#bond_style harmonic -bond_style class2 -angle_style harmonic -#kspace_style pppm 0.0001 -kspace_style pppm/tip4p 0.0001 - -read_data data.water -pair_coeff * * 0 0 -pair_coeff 1 1 0.000295147 5.96946 - -neighbor 2.0 bin - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi no_rpc 32345 unix - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/tools/i-pi/examples/lammps/h2o-pimd/input.xml b/tools/i-pi/examples/lammps/h2o-pimd/input.xml deleted file mode 100644 index 36bcd38d2e..0000000000 --- a/tools/i-pi/examples/lammps/h2o-pimd/input.xml +++ /dev/null @@ -1,24 +0,0 @@ - - - water_298K.pdb - 298 - - - [ step, time{picosecond}, conserved, temperature{kelvin}, kinetic_cv, potential, pressure_cv{megapascal}] - positions - - 500000 - 32345 - - -
no_rpc
- - - - - 25 - - 0.25 - 298 - - diff --git a/tools/i-pi/examples/lammps/h2o-pimd/water_298K.pdb b/tools/i-pi/examples/lammps/h2o-pimd/water_298K.pdb deleted file mode 100644 index e8509c868e..0000000000 --- a/tools/i-pi/examples/lammps/h2o-pimd/water_298K.pdb +++ /dev/null @@ -1,650 +0,0 @@ -CRYST 35.233 35.233 35.233 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 3.846 5.672 1.323 0.00 0.00 0 -ATOM 2 H 1 1 2.979 7.054 0.857 0.00 0.00 0 -ATOM 3 H 1 1 5.525 5.697 0.451 0.00 0.00 0 -ATOM 4 O 1 1 34.557 34.341 3.078 0.00 0.00 0 -ATOM 5 H 1 1 33.722 34.689 4.840 0.00 0.00 0 -ATOM 6 H 1 1 36.029 33.220 3.711 0.00 0.00 0 -ATOM 7 O 1 1 5.591 1.963 13.477 0.00 0.00 0 -ATOM 8 H 1 1 7.265 1.864 13.851 0.00 0.00 0 -ATOM 9 H 1 1 5.009 3.555 13.916 0.00 0.00 0 -ATOM 10 O 1 1 1.060 2.061 21.718 0.00 0.00 0 -ATOM 11 H 1 1 0.757 0.261 21.820 0.00 0.00 0 -ATOM 12 H 1 1 0.213 3.013 23.047 0.00 0.00 0 -ATOM 13 O 1 1 1.200 1.337 29.006 0.00 0.00 0 -ATOM 14 H 1 1 0.818 1.884 30.732 0.00 0.00 0 -ATOM 15 H 1 1 2.883 1.825 29.011 0.00 0.00 0 -ATOM 16 O 1 1 1.331 1.386 34.306 0.00 0.00 0 -ATOM 17 H 1 1 2.392 2.898 34.846 0.00 0.00 0 -ATOM 18 H 1 1 0.814 0.532 35.836 0.00 0.00 0 -ATOM 19 O 1 1 31.451 10.201 0.726 0.00 0.00 0 -ATOM 20 H 1 1 32.282 10.877 -0.750 0.00 0.00 0 -ATOM 21 H 1 1 30.920 11.594 1.677 0.00 0.00 0 -ATOM 22 O 1 1 0.836 10.808 4.298 0.00 0.00 0 -ATOM 23 H 1 1 0.305 10.643 2.793 0.00 0.00 0 -ATOM 24 H 1 1 -0.356 10.334 5.524 0.00 0.00 0 -ATOM 25 O 1 1 34.381 5.979 9.194 0.00 0.00 0 -ATOM 26 H 1 1 33.616 7.673 8.857 0.00 0.00 0 -ATOM 27 H 1 1 35.115 5.260 7.618 0.00 0.00 0 -ATOM 28 O 1 1 33.212 6.480 24.278 0.00 0.00 0 -ATOM 29 H 1 1 31.624 6.908 23.521 0.00 0.00 0 -ATOM 30 H 1 1 32.544 4.990 24.982 0.00 0.00 0 -ATOM 31 O 1 1 1.992 9.002 26.863 0.00 0.00 0 -ATOM 32 H 1 1 1.856 10.175 25.579 0.00 0.00 0 -ATOM 33 H 1 1 0.519 8.099 26.386 0.00 0.00 0 -ATOM 34 O 1 1 2.054 8.660 32.515 0.00 0.00 0 -ATOM 35 H 1 1 2.167 8.727 30.494 0.00 0.00 0 -ATOM 36 H 1 1 2.374 10.513 33.038 0.00 0.00 0 -ATOM 37 O 1 1 3.402 16.639 3.008 0.00 0.00 0 -ATOM 38 H 1 1 4.127 15.872 4.446 0.00 0.00 0 -ATOM 39 H 1 1 2.905 18.339 3.160 0.00 0.00 0 -ATOM 40 O 1 1 4.222 15.444 8.072 0.00 0.00 0 -ATOM 41 H 1 1 5.211 16.756 8.299 0.00 0.00 0 -ATOM 42 H 1 1 2.560 15.492 8.860 0.00 0.00 0 -ATOM 43 O 1 1 2.831 9.246 16.488 0.00 0.00 0 -ATOM 44 H 1 1 2.869 8.023 18.050 0.00 0.00 0 -ATOM 45 H 1 1 3.960 8.467 15.154 0.00 0.00 0 -ATOM 46 O 1 1 5.563 6.003 20.907 0.00 0.00 0 -ATOM 47 H 1 1 4.653 4.638 21.480 0.00 0.00 0 -ATOM 48 H 1 1 6.405 6.208 22.529 0.00 0.00 0 -ATOM 49 O 1 1 2.087 13.370 22.913 0.00 0.00 0 -ATOM 50 H 1 1 2.832 14.804 23.422 0.00 0.00 0 -ATOM 51 H 1 1 1.434 13.509 21.196 0.00 0.00 0 -ATOM 52 O 1 1 3.369 17.886 25.109 0.00 0.00 0 -ATOM 53 H 1 1 3.655 17.200 26.766 0.00 0.00 0 -ATOM 54 H 1 1 4.772 18.977 24.500 0.00 0.00 0 -ATOM 55 O 1 1 34.764 20.803 0.948 0.00 0.00 0 -ATOM 56 H 1 1 35.210 21.267 2.816 0.00 0.00 0 -ATOM 57 H 1 1 35.962 21.726 0.131 0.00 0.00 0 -ATOM 58 O 1 1 2.836 24.178 15.229 0.00 0.00 0 -ATOM 59 H 1 1 2.795 22.346 14.876 0.00 0.00 0 -ATOM 60 H 1 1 2.414 24.115 17.130 0.00 0.00 0 -ATOM 61 O 1 1 33.000 24.481 15.230 0.00 0.00 0 -ATOM 62 H 1 1 34.640 24.804 15.013 0.00 0.00 0 -ATOM 63 H 1 1 32.401 25.764 14.295 0.00 0.00 0 -ATOM 64 O 1 1 0.404 26.779 23.400 0.00 0.00 0 -ATOM 65 H 1 1 1.353 27.248 24.987 0.00 0.00 0 -ATOM 66 H 1 1 1.546 28.050 22.317 0.00 0.00 0 -ATOM 67 O 1 1 34.222 21.380 25.418 0.00 0.00 0 -ATOM 68 H 1 1 35.669 20.151 25.317 0.00 0.00 0 -ATOM 69 H 1 1 32.960 21.180 23.992 0.00 0.00 0 -ATOM 70 O 1 1 33.259 17.438 32.480 0.00 0.00 0 -ATOM 71 H 1 1 33.314 18.782 33.883 0.00 0.00 0 -ATOM 72 H 1 1 32.743 18.181 30.871 0.00 0.00 0 -ATOM 73 O 1 1 4.463 21.979 3.936 0.00 0.00 0 -ATOM 74 H 1 1 5.856 23.084 3.400 0.00 0.00 0 -ATOM 75 H 1 1 3.986 22.180 5.602 0.00 0.00 0 -ATOM 76 O 1 1 6.258 25.851 8.520 0.00 0.00 0 -ATOM 77 H 1 1 5.767 27.693 8.476 0.00 0.00 0 -ATOM 78 H 1 1 7.202 25.506 10.186 0.00 0.00 0 -ATOM 79 O 1 1 0.601 29.737 12.747 0.00 0.00 0 -ATOM 80 H 1 1 -0.685 30.842 12.350 0.00 0.00 0 -ATOM 81 H 1 1 1.336 30.716 14.031 0.00 0.00 0 -ATOM 82 O 1 1 7.563 28.191 24.333 0.00 0.00 0 -ATOM 83 H 1 1 9.201 28.828 24.684 0.00 0.00 0 -ATOM 84 H 1 1 7.381 27.621 22.799 0.00 0.00 0 -ATOM 85 O 1 1 3.653 27.109 27.772 0.00 0.00 0 -ATOM 86 H 1 1 5.126 27.015 26.772 0.00 0.00 0 -ATOM 87 H 1 1 3.031 28.756 27.698 0.00 0.00 0 -ATOM 88 O 1 1 2.596 23.991 32.476 0.00 0.00 0 -ATOM 89 H 1 1 2.879 24.791 30.859 0.00 0.00 0 -ATOM 90 H 1 1 4.003 22.913 32.701 0.00 0.00 0 -ATOM 91 O 1 1 3.083 31.317 3.644 0.00 0.00 0 -ATOM 92 H 1 1 4.133 30.589 2.539 0.00 0.00 0 -ATOM 93 H 1 1 4.218 32.173 5.037 0.00 0.00 0 -ATOM 94 O 1 1 4.661 30.555 9.368 0.00 0.00 0 -ATOM 95 H 1 1 3.184 29.843 10.132 0.00 0.00 0 -ATOM 96 H 1 1 4.358 32.448 9.126 0.00 0.00 0 -ATOM 97 O 1 1 3.465 32.537 15.778 0.00 0.00 0 -ATOM 98 H 1 1 5.072 31.819 15.903 0.00 0.00 0 -ATOM 99 H 1 1 4.055 34.257 15.284 0.00 0.00 0 -ATOM 100 O 1 1 4.215 29.153 20.317 0.00 0.00 0 -ATOM 101 H 1 1 3.658 30.176 18.842 0.00 0.00 0 -ATOM 102 H 1 1 4.959 30.291 21.449 0.00 0.00 0 -ATOM 103 O 1 1 1.126 31.333 28.768 0.00 0.00 0 -ATOM 104 H 1 1 2.395 31.124 29.925 0.00 0.00 0 -ATOM 105 H 1 1 0.768 33.092 28.898 0.00 0.00 0 -ATOM 106 O 1 1 4.881 32.616 32.302 0.00 0.00 0 -ATOM 107 H 1 1 6.588 32.911 31.725 0.00 0.00 0 -ATOM 108 H 1 1 4.486 34.037 33.249 0.00 0.00 0 -ATOM 109 O 1 1 8.962 5.556 0.151 0.00 0.00 0 -ATOM 110 H 1 1 9.652 6.991 0.859 0.00 0.00 0 -ATOM 111 H 1 1 9.173 4.477 1.645 0.00 0.00 0 -ATOM 112 O 1 1 1.833 3.518 5.679 0.00 0.00 0 -ATOM 113 H 1 1 2.889 2.731 6.788 0.00 0.00 0 -ATOM 114 H 1 1 2.789 4.187 4.147 0.00 0.00 0 -ATOM 115 O 1 1 10.510 34.726 13.073 0.00 0.00 0 -ATOM 116 H 1 1 11.920 34.118 11.919 0.00 0.00 0 -ATOM 117 H 1 1 11.295 34.968 14.741 0.00 0.00 0 -ATOM 118 O 1 1 7.212 0.042 22.454 0.00 0.00 0 -ATOM 119 H 1 1 6.924 0.470 24.172 0.00 0.00 0 -ATOM 120 H 1 1 8.319 1.228 21.653 0.00 0.00 0 -ATOM 121 O 1 1 6.365 2.010 27.544 0.00 0.00 0 -ATOM 122 H 1 1 5.954 3.585 26.852 0.00 0.00 0 -ATOM 123 H 1 1 7.758 2.549 28.696 0.00 0.00 0 -ATOM 124 O 1 1 10.833 3.140 30.787 0.00 0.00 0 -ATOM 125 H 1 1 12.697 2.975 30.867 0.00 0.00 0 -ATOM 126 H 1 1 10.389 3.700 32.404 0.00 0.00 0 -ATOM 127 O 1 1 8.684 9.342 3.912 0.00 0.00 0 -ATOM 128 H 1 1 6.985 9.256 4.773 0.00 0.00 0 -ATOM 129 H 1 1 8.684 10.809 3.011 0.00 0.00 0 -ATOM 130 O 1 1 4.873 9.919 7.707 0.00 0.00 0 -ATOM 131 H 1 1 3.698 9.771 6.194 0.00 0.00 0 -ATOM 132 H 1 1 5.047 11.961 7.624 0.00 0.00 0 -ATOM 133 O 1 1 10.031 5.018 9.699 0.00 0.00 0 -ATOM 134 H 1 1 9.675 3.382 10.340 0.00 0.00 0 -ATOM 135 H 1 1 9.132 5.987 10.825 0.00 0.00 0 -ATOM 136 O 1 1 11.246 3.918 21.929 0.00 0.00 0 -ATOM 137 H 1 1 12.614 2.770 22.341 0.00 0.00 0 -ATOM 138 H 1 1 12.073 5.686 21.497 0.00 0.00 0 -ATOM 139 O 1 1 6.825 7.164 25.708 0.00 0.00 0 -ATOM 140 H 1 1 8.036 8.374 25.980 0.00 0.00 0 -ATOM 141 H 1 1 5.206 7.900 25.891 0.00 0.00 0 -ATOM 142 O 1 1 10.171 12.811 0.295 0.00 0.00 0 -ATOM 143 H 1 1 10.033 12.818 -1.609 0.00 0.00 0 -ATOM 144 H 1 1 9.880 14.492 0.480 0.00 0.00 0 -ATOM 145 O 1 1 8.190 17.402 1.253 0.00 0.00 0 -ATOM 146 H 1 1 9.472 18.531 1.253 0.00 0.00 0 -ATOM 147 H 1 1 6.351 17.817 1.568 0.00 0.00 0 -ATOM 148 O 1 1 11.233 16.188 8.299 0.00 0.00 0 -ATOM 149 H 1 1 10.291 17.689 8.166 0.00 0.00 0 -ATOM 150 H 1 1 12.768 17.123 8.733 0.00 0.00 0 -ATOM 151 O 1 1 6.386 8.002 12.846 0.00 0.00 0 -ATOM 152 H 1 1 7.701 8.896 13.655 0.00 0.00 0 -ATOM 153 H 1 1 5.591 8.877 11.519 0.00 0.00 0 -ATOM 154 O 1 1 8.184 10.419 18.848 0.00 0.00 0 -ATOM 155 H 1 1 9.498 9.434 19.905 0.00 0.00 0 -ATOM 156 H 1 1 6.882 9.027 18.948 0.00 0.00 0 -ATOM 157 O 1 1 10.806 14.431 21.328 0.00 0.00 0 -ATOM 158 H 1 1 9.177 13.531 20.670 0.00 0.00 0 -ATOM 159 H 1 1 11.344 15.696 20.448 0.00 0.00 0 -ATOM 160 O 1 1 9.237 13.928 30.341 0.00 0.00 0 -ATOM 161 H 1 1 10.779 14.839 30.522 0.00 0.00 0 -ATOM 162 H 1 1 9.965 13.192 28.899 0.00 0.00 0 -ATOM 163 O 1 1 10.918 21.707 1.864 0.00 0.00 0 -ATOM 164 H 1 1 10.280 23.449 2.279 0.00 0.00 0 -ATOM 165 H 1 1 12.708 21.456 1.749 0.00 0.00 0 -ATOM 166 O 1 1 9.353 16.125 13.927 0.00 0.00 0 -ATOM 167 H 1 1 9.938 17.594 14.618 0.00 0.00 0 -ATOM 168 H 1 1 9.518 16.360 12.244 0.00 0.00 0 -ATOM 169 O 1 1 10.371 11.107 14.268 0.00 0.00 0 -ATOM 170 H 1 1 9.644 10.406 15.859 0.00 0.00 0 -ATOM 171 H 1 1 9.434 12.523 14.117 0.00 0.00 0 -ATOM 172 O 1 1 3.351 22.769 20.196 0.00 0.00 0 -ATOM 173 H 1 1 2.055 23.686 21.503 0.00 0.00 0 -ATOM 174 H 1 1 2.452 21.401 19.413 0.00 0.00 0 -ATOM 175 O 1 1 6.836 21.329 23.199 0.00 0.00 0 -ATOM 176 H 1 1 8.249 20.848 22.320 0.00 0.00 0 -ATOM 177 H 1 1 5.668 21.841 21.886 0.00 0.00 0 -ATOM 178 O 1 1 4.604 15.649 30.043 0.00 0.00 0 -ATOM 179 H 1 1 6.453 15.217 30.207 0.00 0.00 0 -ATOM 180 H 1 1 3.822 14.762 31.562 0.00 0.00 0 -ATOM 181 O 1 1 7.125 19.976 9.421 0.00 0.00 0 -ATOM 182 H 1 1 5.918 20.453 10.730 0.00 0.00 0 -ATOM 183 H 1 1 8.099 21.496 9.491 0.00 0.00 0 -ATOM 184 O 1 1 9.063 25.912 13.186 0.00 0.00 0 -ATOM 185 H 1 1 10.350 26.572 12.367 0.00 0.00 0 -ATOM 186 H 1 1 9.680 24.367 13.697 0.00 0.00 0 -ATOM 187 O 1 1 8.022 22.343 17.042 0.00 0.00 0 -ATOM 188 H 1 1 9.144 23.367 18.074 0.00 0.00 0 -ATOM 189 H 1 1 6.562 23.462 16.852 0.00 0.00 0 -ATOM 190 O 1 1 10.762 26.285 19.963 0.00 0.00 0 -ATOM 191 H 1 1 11.036 27.966 20.538 0.00 0.00 0 -ATOM 192 H 1 1 11.078 25.401 21.456 0.00 0.00 0 -ATOM 193 O 1 1 9.158 22.902 28.391 0.00 0.00 0 -ATOM 194 H 1 1 8.219 23.528 27.085 0.00 0.00 0 -ATOM 195 H 1 1 8.089 21.760 29.509 0.00 0.00 0 -ATOM 196 O 1 1 6.219 20.158 31.921 0.00 0.00 0 -ATOM 197 H 1 1 5.635 18.511 31.161 0.00 0.00 0 -ATOM 198 H 1 1 7.530 19.624 33.071 0.00 0.00 0 -ATOM 199 O 1 1 11.191 31.509 2.617 0.00 0.00 0 -ATOM 200 H 1 1 10.460 32.214 4.108 0.00 0.00 0 -ATOM 201 H 1 1 13.176 31.751 2.577 0.00 0.00 0 -ATOM 202 O 1 1 4.748 0.055 8.605 0.00 0.00 0 -ATOM 203 H 1 1 5.380 0.517 10.183 0.00 0.00 0 -ATOM 204 H 1 1 6.050 -0.306 7.480 0.00 0.00 0 -ATOM 205 O 1 1 8.695 30.809 15.731 0.00 0.00 0 -ATOM 206 H 1 1 9.189 32.103 14.495 0.00 0.00 0 -ATOM 207 H 1 1 8.447 29.069 14.868 0.00 0.00 0 -ATOM 208 O 1 1 10.128 31.402 20.766 0.00 0.00 0 -ATOM 209 H 1 1 9.456 30.905 19.155 0.00 0.00 0 -ATOM 210 H 1 1 9.020 32.731 21.415 0.00 0.00 0 -ATOM 211 O 1 1 12.238 30.162 25.837 0.00 0.00 0 -ATOM 212 H 1 1 11.418 30.908 27.110 0.00 0.00 0 -ATOM 213 H 1 1 12.396 31.331 24.678 0.00 0.00 0 -ATOM 214 O 1 1 10.395 32.537 30.624 0.00 0.00 0 -ATOM 215 H 1 1 11.042 34.339 30.751 0.00 0.00 0 -ATOM 216 H 1 1 11.378 31.486 31.538 0.00 0.00 0 -ATOM 217 O 1 1 10.438 3.626 5.087 0.00 0.00 0 -ATOM 218 H 1 1 12.435 4.082 5.136 0.00 0.00 0 -ATOM 219 H 1 1 9.822 4.284 6.681 0.00 0.00 0 -ATOM 220 O 1 1 14.762 3.401 13.776 0.00 0.00 0 -ATOM 221 H 1 1 16.518 3.824 13.376 0.00 0.00 0 -ATOM 222 H 1 1 13.752 4.757 12.964 0.00 0.00 0 -ATOM 223 O 1 1 12.382 1.012 17.643 0.00 0.00 0 -ATOM 224 H 1 1 13.346 1.997 16.444 0.00 0.00 0 -ATOM 225 H 1 1 11.931 2.133 18.998 0.00 0.00 0 -ATOM 226 O 1 1 15.278 1.293 24.559 0.00 0.00 0 -ATOM 227 H 1 1 16.071 0.946 26.365 0.00 0.00 0 -ATOM 228 H 1 1 15.794 0.199 23.499 0.00 0.00 0 -ATOM 229 O 1 1 22.226 31.627 24.712 0.00 0.00 0 -ATOM 230 H 1 1 23.338 32.595 23.876 0.00 0.00 0 -ATOM 231 H 1 1 22.161 30.053 24.132 0.00 0.00 0 -ATOM 232 O 1 1 15.640 1.847 32.717 0.00 0.00 0 -ATOM 233 H 1 1 17.488 2.473 31.874 0.00 0.00 0 -ATOM 234 H 1 1 16.403 0.869 34.267 0.00 0.00 0 -ATOM 235 O 1 1 14.858 10.199 2.754 0.00 0.00 0 -ATOM 236 H 1 1 13.360 10.712 2.282 0.00 0.00 0 -ATOM 237 H 1 1 14.560 9.316 4.559 0.00 0.00 0 -ATOM 238 O 1 1 15.717 8.469 10.739 0.00 0.00 0 -ATOM 239 H 1 1 17.323 9.581 10.875 0.00 0.00 0 -ATOM 240 H 1 1 14.574 9.631 10.221 0.00 0.00 0 -ATOM 241 O 1 1 15.248 10.398 16.525 0.00 0.00 0 -ATOM 242 H 1 1 16.324 9.181 16.149 0.00 0.00 0 -ATOM 243 H 1 1 14.172 10.488 15.098 0.00 0.00 0 -ATOM 244 O 1 1 13.226 8.438 20.801 0.00 0.00 0 -ATOM 245 H 1 1 14.043 8.996 19.295 0.00 0.00 0 -ATOM 246 H 1 1 14.661 7.802 22.093 0.00 0.00 0 -ATOM 247 O 1 1 10.173 10.961 25.875 0.00 0.00 0 -ATOM 248 H 1 1 11.477 10.223 26.940 0.00 0.00 0 -ATOM 249 H 1 1 11.269 10.738 24.343 0.00 0.00 0 -ATOM 250 O 1 1 12.792 7.737 29.173 0.00 0.00 0 -ATOM 251 H 1 1 12.199 6.038 29.475 0.00 0.00 0 -ATOM 252 H 1 1 14.427 7.450 29.617 0.00 0.00 0 -ATOM 253 O 1 1 15.180 19.498 3.578 0.00 0.00 0 -ATOM 254 H 1 1 14.883 17.596 4.080 0.00 0.00 0 -ATOM 255 H 1 1 16.754 19.579 2.626 0.00 0.00 0 -ATOM 256 O 1 1 12.517 11.093 7.701 0.00 0.00 0 -ATOM 257 H 1 1 12.224 12.778 7.555 0.00 0.00 0 -ATOM 258 H 1 1 11.150 10.393 7.057 0.00 0.00 0 -ATOM 259 O 1 1 16.266 16.271 10.758 0.00 0.00 0 -ATOM 260 H 1 1 16.507 15.795 12.768 0.00 0.00 0 -ATOM 261 H 1 1 17.725 16.977 10.292 0.00 0.00 0 -ATOM 262 O 1 1 14.069 18.399 18.897 0.00 0.00 0 -ATOM 263 H 1 1 15.513 17.523 18.155 0.00 0.00 0 -ATOM 264 H 1 1 14.958 18.709 20.673 0.00 0.00 0 -ATOM 265 O 1 1 14.099 15.480 25.510 0.00 0.00 0 -ATOM 266 H 1 1 13.698 16.872 26.938 0.00 0.00 0 -ATOM 267 H 1 1 12.567 15.379 24.444 0.00 0.00 0 -ATOM 268 O 1 1 13.309 17.574 30.292 0.00 0.00 0 -ATOM 269 H 1 1 14.937 16.934 30.810 0.00 0.00 0 -ATOM 270 H 1 1 13.969 19.494 30.012 0.00 0.00 0 -ATOM 271 O 1 1 18.371 23.257 0.925 0.00 0.00 0 -ATOM 272 H 1 1 19.479 23.480 2.321 0.00 0.00 0 -ATOM 273 H 1 1 19.087 24.325 -0.369 0.00 0.00 0 -ATOM 274 O 1 1 12.100 21.730 11.355 0.00 0.00 0 -ATOM 275 H 1 1 13.141 22.287 12.743 0.00 0.00 0 -ATOM 276 H 1 1 13.467 22.236 10.244 0.00 0.00 0 -ATOM 277 O 1 1 12.163 23.290 23.597 0.00 0.00 0 -ATOM 278 H 1 1 11.324 22.736 24.949 0.00 0.00 0 -ATOM 279 H 1 1 13.882 22.872 23.840 0.00 0.00 0 -ATOM 280 O 1 1 20.173 26.761 22.628 0.00 0.00 0 -ATOM 281 H 1 1 20.206 26.532 20.792 0.00 0.00 0 -ATOM 282 H 1 1 21.556 25.742 23.389 0.00 0.00 0 -ATOM 283 O 1 1 16.701 21.165 22.605 0.00 0.00 0 -ATOM 284 H 1 1 18.028 20.686 23.848 0.00 0.00 0 -ATOM 285 H 1 1 17.104 22.866 21.949 0.00 0.00 0 -ATOM 286 O 1 1 11.391 26.461 33.705 0.00 0.00 0 -ATOM 287 H 1 1 9.841 27.192 34.048 0.00 0.00 0 -ATOM 288 H 1 1 11.776 25.540 35.243 0.00 0.00 0 -ATOM 289 O 1 1 9.898 25.989 4.553 0.00 0.00 0 -ATOM 290 H 1 1 8.902 26.131 6.039 0.00 0.00 0 -ATOM 291 H 1 1 10.287 27.806 4.376 0.00 0.00 0 -ATOM 292 O 1 1 14.308 26.960 10.877 0.00 0.00 0 -ATOM 293 H 1 1 15.302 27.405 12.173 0.00 0.00 0 -ATOM 294 H 1 1 15.463 26.151 9.633 0.00 0.00 0 -ATOM 295 O 1 1 13.433 22.960 16.904 0.00 0.00 0 -ATOM 296 H 1 1 13.409 24.131 18.132 0.00 0.00 0 -ATOM 297 H 1 1 13.624 21.191 17.520 0.00 0.00 0 -ATOM 298 O 1 1 16.409 26.768 26.875 0.00 0.00 0 -ATOM 299 H 1 1 17.590 26.987 25.431 0.00 0.00 0 -ATOM 300 H 1 1 14.751 27.703 26.230 0.00 0.00 0 -ATOM 301 O 1 1 14.405 22.733 29.892 0.00 0.00 0 -ATOM 302 H 1 1 15.423 23.079 28.494 0.00 0.00 0 -ATOM 303 H 1 1 12.826 23.259 29.416 0.00 0.00 0 -ATOM 304 O 1 1 6.905 29.408 0.749 0.00 0.00 0 -ATOM 305 H 1 1 8.428 30.483 1.567 0.00 0.00 0 -ATOM 306 H 1 1 6.353 30.814 -0.444 0.00 0.00 0 -ATOM 307 O 1 1 9.189 34.159 6.509 0.00 0.00 0 -ATOM 308 H 1 1 10.198 34.193 8.002 0.00 0.00 0 -ATOM 309 H 1 1 9.890 35.692 5.785 0.00 0.00 0 -ATOM 310 O 1 1 14.256 32.316 9.369 0.00 0.00 0 -ATOM 311 H 1 1 15.733 32.867 9.486 0.00 0.00 0 -ATOM 312 H 1 1 14.754 30.670 10.090 0.00 0.00 0 -ATOM 313 O 1 1 14.714 30.841 16.516 0.00 0.00 0 -ATOM 314 H 1 1 13.748 29.551 17.279 0.00 0.00 0 -ATOM 315 H 1 1 13.218 31.933 16.614 0.00 0.00 0 -ATOM 316 O 1 1 18.409 33.641 20.611 0.00 0.00 0 -ATOM 317 H 1 1 19.601 32.274 21.115 0.00 0.00 0 -ATOM 318 H 1 1 17.360 32.655 19.518 0.00 0.00 0 -ATOM 319 O 1 1 16.062 28.638 32.207 0.00 0.00 0 -ATOM 320 H 1 1 14.648 27.958 33.253 0.00 0.00 0 -ATOM 321 H 1 1 15.752 28.014 30.522 0.00 0.00 0 -ATOM 322 O 1 1 16.200 30.895 1.473 0.00 0.00 0 -ATOM 323 H 1 1 16.626 29.968 -0.130 0.00 0.00 0 -ATOM 324 H 1 1 17.167 29.833 2.927 0.00 0.00 0 -ATOM 325 O 1 1 20.278 3.529 6.048 0.00 0.00 0 -ATOM 326 H 1 1 20.977 3.611 4.575 0.00 0.00 0 -ATOM 327 H 1 1 21.312 4.513 7.251 0.00 0.00 0 -ATOM 328 O 1 1 23.079 5.778 10.408 0.00 0.00 0 -ATOM 329 H 1 1 24.650 6.259 10.838 0.00 0.00 0 -ATOM 330 H 1 1 22.342 7.609 10.178 0.00 0.00 0 -ATOM 331 O 1 1 19.581 2.031 12.110 0.00 0.00 0 -ATOM 332 H 1 1 19.039 1.082 10.440 0.00 0.00 0 -ATOM 333 H 1 1 21.141 2.991 11.851 0.00 0.00 0 -ATOM 334 O 1 1 22.005 3.223 23.178 0.00 0.00 0 -ATOM 335 H 1 1 21.429 4.090 24.554 0.00 0.00 0 -ATOM 336 H 1 1 20.654 1.791 22.711 0.00 0.00 0 -ATOM 337 O 1 1 16.630 6.422 23.792 0.00 0.00 0 -ATOM 338 H 1 1 16.219 4.804 24.406 0.00 0.00 0 -ATOM 339 H 1 1 17.066 7.128 25.282 0.00 0.00 0 -ATOM 340 O 1 1 21.676 5.564 28.158 0.00 0.00 0 -ATOM 341 H 1 1 20.658 6.717 29.185 0.00 0.00 0 -ATOM 342 H 1 1 23.413 5.828 28.996 0.00 0.00 0 -ATOM 343 O 1 1 15.257 5.265 5.626 0.00 0.00 0 -ATOM 344 H 1 1 16.914 4.519 5.490 0.00 0.00 0 -ATOM 345 H 1 1 15.144 6.150 6.972 0.00 0.00 0 -ATOM 346 O 1 1 20.137 11.082 10.437 0.00 0.00 0 -ATOM 347 H 1 1 20.021 10.947 8.733 0.00 0.00 0 -ATOM 348 H 1 1 21.025 12.555 10.853 0.00 0.00 0 -ATOM 349 O 1 1 23.089 14.627 12.437 0.00 0.00 0 -ATOM 350 H 1 1 24.716 15.254 12.736 0.00 0.00 0 -ATOM 351 H 1 1 23.284 13.228 13.653 0.00 0.00 0 -ATOM 352 O 1 1 24.083 12.649 22.566 0.00 0.00 0 -ATOM 353 H 1 1 22.397 12.663 23.042 0.00 0.00 0 -ATOM 354 H 1 1 24.901 13.851 23.565 0.00 0.00 0 -ATOM 355 O 1 1 17.865 7.909 30.036 0.00 0.00 0 -ATOM 356 H 1 1 17.509 8.045 31.982 0.00 0.00 0 -ATOM 357 H 1 1 18.078 9.582 29.318 0.00 0.00 0 -ATOM 358 O 1 1 18.824 8.486 0.104 0.00 0.00 0 -ATOM 359 H 1 1 19.997 10.191 -0.057 0.00 0.00 0 -ATOM 360 H 1 1 17.077 8.998 0.779 0.00 0.00 0 -ATOM 361 O 1 1 20.122 9.143 5.343 0.00 0.00 0 -ATOM 362 H 1 1 19.373 8.819 3.821 0.00 0.00 0 -ATOM 363 H 1 1 21.998 8.776 5.128 0.00 0.00 0 -ATOM 364 O 1 1 16.413 14.459 5.855 0.00 0.00 0 -ATOM 365 H 1 1 15.536 13.007 5.239 0.00 0.00 0 -ATOM 366 H 1 1 16.006 14.725 7.737 0.00 0.00 0 -ATOM 367 O 1 1 17.561 15.066 15.654 0.00 0.00 0 -ATOM 368 H 1 1 17.575 13.398 16.055 0.00 0.00 0 -ATOM 369 H 1 1 18.978 15.828 16.400 0.00 0.00 0 -ATOM 370 O 1 1 26.374 17.047 24.817 0.00 0.00 0 -ATOM 371 H 1 1 27.983 17.098 25.632 0.00 0.00 0 -ATOM 372 H 1 1 25.629 18.751 24.919 0.00 0.00 0 -ATOM 373 O 1 1 19.784 12.960 28.706 0.00 0.00 0 -ATOM 374 H 1 1 21.662 13.055 28.871 0.00 0.00 0 -ATOM 375 H 1 1 19.545 14.070 27.143 0.00 0.00 0 -ATOM 376 O 1 1 17.891 16.733 32.499 0.00 0.00 0 -ATOM 377 H 1 1 18.327 15.240 31.277 0.00 0.00 0 -ATOM 378 H 1 1 18.633 18.335 31.693 0.00 0.00 0 -ATOM 379 O 1 1 23.733 23.024 1.663 0.00 0.00 0 -ATOM 380 H 1 1 24.800 24.052 2.776 0.00 0.00 0 -ATOM 381 H 1 1 24.693 22.618 0.198 0.00 0.00 0 -ATOM 382 O 1 1 20.789 18.440 9.443 0.00 0.00 0 -ATOM 383 H 1 1 20.766 17.257 7.881 0.00 0.00 0 -ATOM 384 H 1 1 21.896 17.345 10.385 0.00 0.00 0 -ATOM 385 O 1 1 21.574 17.493 17.838 0.00 0.00 0 -ATOM 386 H 1 1 20.597 18.955 17.218 0.00 0.00 0 -ATOM 387 H 1 1 22.538 16.874 16.251 0.00 0.00 0 -ATOM 388 O 1 1 19.168 14.748 24.131 0.00 0.00 0 -ATOM 389 H 1 1 19.711 16.390 23.712 0.00 0.00 0 -ATOM 390 H 1 1 17.429 14.695 24.403 0.00 0.00 0 -ATOM 391 O 1 1 22.149 20.198 24.977 0.00 0.00 0 -ATOM 392 H 1 1 21.639 20.924 26.486 0.00 0.00 0 -ATOM 393 H 1 1 22.656 21.657 24.411 0.00 0.00 0 -ATOM 394 O 1 1 20.565 20.792 29.600 0.00 0.00 0 -ATOM 395 H 1 1 22.264 20.409 30.214 0.00 0.00 0 -ATOM 396 H 1 1 20.548 22.408 30.597 0.00 0.00 0 -ATOM 397 O 1 1 20.802 26.547 9.615 0.00 0.00 0 -ATOM 398 H 1 1 20.099 27.984 8.338 0.00 0.00 0 -ATOM 399 H 1 1 21.277 27.539 11.325 0.00 0.00 0 -ATOM 400 O 1 1 16.283 23.589 7.779 0.00 0.00 0 -ATOM 401 H 1 1 16.093 21.973 6.712 0.00 0.00 0 -ATOM 402 H 1 1 17.901 22.971 8.154 0.00 0.00 0 -ATOM 403 O 1 1 18.469 29.798 13.568 0.00 0.00 0 -ATOM 404 H 1 1 19.712 31.216 13.506 0.00 0.00 0 -ATOM 405 H 1 1 16.872 30.343 14.396 0.00 0.00 0 -ATOM 406 O 1 1 18.790 21.712 16.060 0.00 0.00 0 -ATOM 407 H 1 1 19.878 23.090 16.485 0.00 0.00 0 -ATOM 408 H 1 1 17.201 22.326 15.819 0.00 0.00 0 -ATOM 409 O 1 1 21.747 26.084 16.349 0.00 0.00 0 -ATOM 410 H 1 1 20.783 27.021 15.300 0.00 0.00 0 -ATOM 411 H 1 1 22.705 27.328 17.206 0.00 0.00 0 -ATOM 412 O 1 1 20.769 26.211 32.050 0.00 0.00 0 -ATOM 413 H 1 1 21.488 27.404 33.328 0.00 0.00 0 -ATOM 414 H 1 1 18.989 26.710 32.145 0.00 0.00 0 -ATOM 415 O 1 1 19.820 29.181 5.559 0.00 0.00 0 -ATOM 416 H 1 1 20.991 29.509 4.109 0.00 0.00 0 -ATOM 417 H 1 1 19.431 31.018 6.221 0.00 0.00 0 -ATOM 418 O 1 1 19.240 33.867 7.993 0.00 0.00 0 -ATOM 419 H 1 1 19.107 35.039 6.604 0.00 0.00 0 -ATOM 420 H 1 1 20.697 33.671 9.063 0.00 0.00 0 -ATOM 421 O 1 1 22.511 34.976 15.793 0.00 0.00 0 -ATOM 422 H 1 1 23.716 36.163 16.603 0.00 0.00 0 -ATOM 423 H 1 1 21.699 36.150 14.467 0.00 0.00 0 -ATOM 424 O 1 1 22.622 30.284 19.069 0.00 0.00 0 -ATOM 425 H 1 1 22.049 31.351 17.725 0.00 0.00 0 -ATOM 426 H 1 1 24.411 30.773 19.576 0.00 0.00 0 -ATOM 427 O 1 1 18.639 33.611 28.369 0.00 0.00 0 -ATOM 428 H 1 1 18.226 32.159 29.103 0.00 0.00 0 -ATOM 429 H 1 1 19.906 33.008 27.158 0.00 0.00 0 -ATOM 430 O 1 1 22.520 1.325 31.926 0.00 0.00 0 -ATOM 431 H 1 1 22.803 2.668 30.796 0.00 0.00 0 -ATOM 432 H 1 1 21.045 0.425 31.122 0.00 0.00 0 -ATOM 433 O 1 1 21.754 3.789 1.159 0.00 0.00 0 -ATOM 434 H 1 1 22.085 2.785 -0.180 0.00 0.00 0 -ATOM 435 H 1 1 20.850 5.175 0.610 0.00 0.00 0 -ATOM 436 O 1 1 28.457 5.539 12.133 0.00 0.00 0 -ATOM 437 H 1 1 29.489 4.390 11.182 0.00 0.00 0 -ATOM 438 H 1 1 29.161 7.131 12.587 0.00 0.00 0 -ATOM 439 O 1 1 22.495 5.966 17.324 0.00 0.00 0 -ATOM 440 H 1 1 24.377 5.379 17.393 0.00 0.00 0 -ATOM 441 H 1 1 21.906 5.491 18.857 0.00 0.00 0 -ATOM 442 O 1 1 28.128 3.304 22.287 0.00 0.00 0 -ATOM 443 H 1 1 28.123 2.999 20.491 0.00 0.00 0 -ATOM 444 H 1 1 26.533 3.355 22.876 0.00 0.00 0 -ATOM 445 O 1 1 28.378 10.455 27.266 0.00 0.00 0 -ATOM 446 H 1 1 30.019 10.292 28.051 0.00 0.00 0 -ATOM 447 H 1 1 28.635 10.039 25.463 0.00 0.00 0 -ATOM 448 O 1 1 27.031 8.353 34.806 0.00 0.00 0 -ATOM 449 H 1 1 26.116 9.984 34.571 0.00 0.00 0 -ATOM 450 H 1 1 28.685 8.951 34.739 0.00 0.00 0 -ATOM 451 O 1 1 24.951 8.160 4.454 0.00 0.00 0 -ATOM 452 H 1 1 25.930 9.616 5.160 0.00 0.00 0 -ATOM 453 H 1 1 25.947 7.994 2.724 0.00 0.00 0 -ATOM 454 O 1 1 26.937 12.436 6.869 0.00 0.00 0 -ATOM 455 H 1 1 25.492 13.284 6.708 0.00 0.00 0 -ATOM 456 H 1 1 27.689 13.332 8.266 0.00 0.00 0 -ATOM 457 O 1 1 23.365 11.214 16.933 0.00 0.00 0 -ATOM 458 H 1 1 22.247 9.744 16.789 0.00 0.00 0 -ATOM 459 H 1 1 23.264 12.035 18.539 0.00 0.00 0 -ATOM 460 O 1 1 28.321 8.759 22.158 0.00 0.00 0 -ATOM 461 H 1 1 27.662 6.895 22.482 0.00 0.00 0 -ATOM 462 H 1 1 26.971 9.710 21.902 0.00 0.00 0 -ATOM 463 O 1 1 27.071 6.109 29.555 0.00 0.00 0 -ATOM 464 H 1 1 27.591 7.663 28.857 0.00 0.00 0 -ATOM 465 H 1 1 27.304 6.320 31.261 0.00 0.00 0 -ATOM 466 O 1 1 22.474 11.704 34.640 0.00 0.00 0 -ATOM 467 H 1 1 22.752 13.304 35.584 0.00 0.00 0 -ATOM 468 H 1 1 22.840 12.090 33.030 0.00 0.00 0 -ATOM 469 O 1 1 21.656 14.971 5.615 0.00 0.00 0 -ATOM 470 H 1 1 21.690 15.860 3.977 0.00 0.00 0 -ATOM 471 H 1 1 19.964 14.225 5.774 0.00 0.00 0 -ATOM 472 O 1 1 28.539 21.492 9.820 0.00 0.00 0 -ATOM 473 H 1 1 27.288 22.181 8.688 0.00 0.00 0 -ATOM 474 H 1 1 28.065 22.420 11.602 0.00 0.00 0 -ATOM 475 O 1 1 28.364 16.020 11.109 0.00 0.00 0 -ATOM 476 H 1 1 30.033 16.649 12.089 0.00 0.00 0 -ATOM 477 H 1 1 28.456 17.440 10.082 0.00 0.00 0 -ATOM 478 O 1 1 0.054 13.686 18.103 0.00 0.00 0 -ATOM 479 H 1 1 -1.714 12.928 18.841 0.00 0.00 0 -ATOM 480 H 1 1 1.008 12.429 17.383 0.00 0.00 0 -ATOM 481 O 1 1 24.636 12.894 29.957 0.00 0.00 0 -ATOM 482 H 1 1 25.906 13.914 31.183 0.00 0.00 0 -ATOM 483 H 1 1 25.641 11.609 29.162 0.00 0.00 0 -ATOM 484 O 1 1 21.548 17.250 0.749 0.00 0.00 0 -ATOM 485 H 1 1 21.843 19.026 0.905 0.00 0.00 0 -ATOM 486 H 1 1 20.385 16.716 -0.697 0.00 0.00 0 -ATOM 487 O 1 1 26.095 27.274 4.520 0.00 0.00 0 -ATOM 488 H 1 1 27.889 26.458 4.505 0.00 0.00 0 -ATOM 489 H 1 1 25.648 26.970 6.165 0.00 0.00 0 -ATOM 490 O 1 1 23.610 22.515 8.008 0.00 0.00 0 -ATOM 491 H 1 1 22.653 21.187 8.739 0.00 0.00 0 -ATOM 492 H 1 1 22.286 24.095 8.444 0.00 0.00 0 -ATOM 493 O 1 1 27.355 18.929 18.180 0.00 0.00 0 -ATOM 494 H 1 1 27.200 20.349 17.155 0.00 0.00 0 -ATOM 495 H 1 1 25.579 18.322 18.770 0.00 0.00 0 -ATOM 496 O 1 1 26.765 23.633 14.444 0.00 0.00 0 -ATOM 497 H 1 1 27.441 25.298 13.651 0.00 0.00 0 -ATOM 498 H 1 1 25.086 24.256 14.749 0.00 0.00 0 -ATOM 499 O 1 1 31.478 20.769 20.986 0.00 0.00 0 -ATOM 500 H 1 1 30.440 22.509 21.135 0.00 0.00 0 -ATOM 501 H 1 1 30.567 19.656 20.043 0.00 0.00 0 -ATOM 502 O 1 1 24.812 20.412 32.668 0.00 0.00 0 -ATOM 503 H 1 1 26.242 21.478 31.874 0.00 0.00 0 -ATOM 504 H 1 1 25.787 19.023 33.158 0.00 0.00 0 -ATOM 505 O 1 1 22.105 29.076 0.928 0.00 0.00 0 -ATOM 506 H 1 1 23.296 27.923 1.739 0.00 0.00 0 -ATOM 507 H 1 1 22.623 30.994 0.882 0.00 0.00 0 -ATOM 508 O 1 1 29.572 31.256 8.626 0.00 0.00 0 -ATOM 509 H 1 1 30.795 30.203 7.736 0.00 0.00 0 -ATOM 510 H 1 1 28.277 31.519 7.260 0.00 0.00 0 -ATOM 511 O 1 1 31.817 34.843 18.283 0.00 0.00 0 -ATOM 512 H 1 1 32.438 34.389 16.474 0.00 0.00 0 -ATOM 513 H 1 1 32.743 36.422 18.341 0.00 0.00 0 -ATOM 514 O 1 1 27.915 25.601 19.033 0.00 0.00 0 -ATOM 515 H 1 1 29.358 26.561 19.190 0.00 0.00 0 -ATOM 516 H 1 1 28.148 24.429 17.530 0.00 0.00 0 -ATOM 517 O 1 1 24.548 24.654 24.025 0.00 0.00 0 -ATOM 518 H 1 1 25.528 25.635 22.824 0.00 0.00 0 -ATOM 519 H 1 1 25.300 25.200 25.645 0.00 0.00 0 -ATOM 520 O 1 1 28.540 22.922 30.370 0.00 0.00 0 -ATOM 521 H 1 1 27.414 24.096 29.781 0.00 0.00 0 -ATOM 522 H 1 1 29.674 23.914 31.873 0.00 0.00 0 -ATOM 523 O 1 1 24.969 33.623 1.014 0.00 0.00 0 -ATOM 524 H 1 1 26.521 33.058 1.518 0.00 0.00 0 -ATOM 525 H 1 1 24.990 34.322 -0.683 0.00 0.00 0 -ATOM 526 O 1 1 23.075 32.171 11.324 0.00 0.00 0 -ATOM 527 H 1 1 23.316 32.775 13.097 0.00 0.00 0 -ATOM 528 H 1 1 24.460 33.203 10.662 0.00 0.00 0 -ATOM 529 O 1 1 27.497 2.736 17.224 0.00 0.00 0 -ATOM 530 H 1 1 28.397 3.415 15.715 0.00 0.00 0 -ATOM 531 H 1 1 28.234 1.233 17.412 0.00 0.00 0 -ATOM 532 O 1 1 26.369 33.060 22.077 0.00 0.00 0 -ATOM 533 H 1 1 26.170 34.746 22.264 0.00 0.00 0 -ATOM 534 H 1 1 27.592 32.404 23.321 0.00 0.00 0 -ATOM 535 O 1 1 30.221 30.950 25.843 0.00 0.00 0 -ATOM 536 H 1 1 30.305 29.038 26.208 0.00 0.00 0 -ATOM 537 H 1 1 30.363 31.979 27.414 0.00 0.00 0 -ATOM 538 O 1 1 24.973 26.732 28.607 0.00 0.00 0 -ATOM 539 H 1 1 25.385 28.369 29.248 0.00 0.00 0 -ATOM 540 H 1 1 23.330 26.597 29.234 0.00 0.00 0 -ATOM 541 O 1 1 32.165 4.857 2.258 0.00 0.00 0 -ATOM 542 H 1 1 32.417 6.195 1.157 0.00 0.00 0 -ATOM 543 H 1 1 32.615 3.727 1.112 0.00 0.00 0 -ATOM 544 O 1 1 28.067 3.533 5.217 0.00 0.00 0 -ATOM 545 H 1 1 26.960 4.447 4.158 0.00 0.00 0 -ATOM 546 H 1 1 29.875 3.863 4.448 0.00 0.00 0 -ATOM 547 O 1 1 33.279 2.782 13.028 0.00 0.00 0 -ATOM 548 H 1 1 33.708 3.955 11.817 0.00 0.00 0 -ATOM 549 H 1 1 33.656 3.545 14.631 0.00 0.00 0 -ATOM 550 O 1 1 34.278 4.944 17.492 0.00 0.00 0 -ATOM 551 H 1 1 33.438 6.563 17.876 0.00 0.00 0 -ATOM 552 H 1 1 34.906 4.452 18.995 0.00 0.00 0 -ATOM 553 O 1 1 32.363 1.908 26.092 0.00 0.00 0 -ATOM 554 H 1 1 31.941 1.683 24.268 0.00 0.00 0 -ATOM 555 H 1 1 33.850 1.390 26.904 0.00 0.00 0 -ATOM 556 O 1 1 27.982 0.418 28.241 0.00 0.00 0 -ATOM 557 H 1 1 27.516 2.080 28.309 0.00 0.00 0 -ATOM 558 H 1 1 29.593 0.176 27.299 0.00 0.00 0 -ATOM 559 O 1 1 28.845 14.672 2.724 0.00 0.00 0 -ATOM 560 H 1 1 27.963 13.930 4.139 0.00 0.00 0 -ATOM 561 H 1 1 30.386 15.714 3.379 0.00 0.00 0 -ATOM 562 O 1 1 28.083 10.618 14.298 0.00 0.00 0 -ATOM 563 H 1 1 28.623 12.160 13.293 0.00 0.00 0 -ATOM 564 H 1 1 26.486 11.015 15.379 0.00 0.00 0 -ATOM 565 O 1 1 33.867 10.545 13.306 0.00 0.00 0 -ATOM 566 H 1 1 35.165 9.612 13.810 0.00 0.00 0 -ATOM 567 H 1 1 33.615 10.270 11.513 0.00 0.00 0 -ATOM 568 O 1 1 31.790 9.696 18.223 0.00 0.00 0 -ATOM 569 H 1 1 30.484 9.334 19.421 0.00 0.00 0 -ATOM 570 H 1 1 30.834 10.096 16.929 0.00 0.00 0 -ATOM 571 O 1 1 30.141 15.006 21.532 0.00 0.00 0 -ATOM 572 H 1 1 28.565 15.594 22.099 0.00 0.00 0 -ATOM 573 H 1 1 30.942 14.253 23.077 0.00 0.00 0 -ATOM 574 O 1 1 32.798 10.732 30.680 0.00 0.00 0 -ATOM 575 H 1 1 34.073 9.528 30.799 0.00 0.00 0 -ATOM 576 H 1 1 32.991 11.512 28.983 0.00 0.00 0 -ATOM 577 O 1 1 33.652 16.265 5.086 0.00 0.00 0 -ATOM 578 H 1 1 35.399 16.239 4.730 0.00 0.00 0 -ATOM 579 H 1 1 33.503 17.939 5.631 0.00 0.00 0 -ATOM 580 O 1 1 31.947 10.799 7.943 0.00 0.00 0 -ATOM 581 H 1 1 29.894 10.549 7.619 0.00 0.00 0 -ATOM 582 H 1 1 32.271 12.414 7.075 0.00 0.00 0 -ATOM 583 O 1 1 0.329 15.516 11.746 0.00 0.00 0 -ATOM 584 H 1 1 -0.446 14.249 12.939 0.00 0.00 0 -ATOM 585 H 1 1 -0.685 17.018 11.935 0.00 0.00 0 -ATOM 586 O 1 1 4.262 19.165 14.308 0.00 0.00 0 -ATOM 587 H 1 1 3.579 17.691 14.920 0.00 0.00 0 -ATOM 588 H 1 1 5.723 19.183 15.204 0.00 0.00 0 -ATOM 589 O 1 1 32.995 13.546 25.948 0.00 0.00 0 -ATOM 590 H 1 1 32.167 15.060 26.787 0.00 0.00 0 -ATOM 591 H 1 1 34.425 13.800 25.007 0.00 0.00 0 -ATOM 592 O 1 1 1.773 13.524 34.037 0.00 0.00 0 -ATOM 593 H 1 1 0.227 14.409 33.446 0.00 0.00 0 -ATOM 594 H 1 1 2.167 14.670 35.511 0.00 0.00 0 -ATOM 595 O 1 1 33.029 20.529 7.247 0.00 0.00 0 -ATOM 596 H 1 1 34.388 21.414 8.003 0.00 0.00 0 -ATOM 597 H 1 1 31.451 20.831 8.182 0.00 0.00 0 -ATOM 598 O 1 1 2.037 24.250 10.251 0.00 0.00 0 -ATOM 599 H 1 1 3.743 25.008 9.876 0.00 0.00 0 -ATOM 600 H 1 1 1.894 25.043 11.903 0.00 0.00 0 -ATOM 601 O 1 1 32.753 19.259 13.976 0.00 0.00 0 -ATOM 602 H 1 1 32.792 20.886 13.792 0.00 0.00 0 -ATOM 603 H 1 1 34.334 18.799 14.976 0.00 0.00 0 -ATOM 604 O 1 1 0.396 18.673 18.699 0.00 0.00 0 -ATOM 605 H 1 1 -1.211 18.950 19.127 0.00 0.00 0 -ATOM 606 H 1 1 0.469 16.977 18.436 0.00 0.00 0 -ATOM 607 O 1 1 30.855 18.370 27.959 0.00 0.00 0 -ATOM 608 H 1 1 29.759 19.681 28.690 0.00 0.00 0 -ATOM 609 H 1 1 32.103 19.477 26.763 0.00 0.00 0 -ATOM 610 O 1 1 27.723 15.992 33.091 0.00 0.00 0 -ATOM 611 H 1 1 29.390 16.423 32.192 0.00 0.00 0 -ATOM 612 H 1 1 27.801 15.859 34.804 0.00 0.00 0 -ATOM 613 O 1 1 31.068 27.895 3.348 0.00 0.00 0 -ATOM 614 H 1 1 32.517 27.825 4.610 0.00 0.00 0 -ATOM 615 H 1 1 31.529 29.459 2.324 0.00 0.00 0 -ATOM 616 O 1 1 35.039 28.008 6.663 0.00 0.00 0 -ATOM 617 H 1 1 35.966 26.934 7.683 0.00 0.00 0 -ATOM 618 H 1 1 36.055 28.336 5.336 0.00 0.00 0 -ATOM 619 O 1 1 29.356 28.196 13.025 0.00 0.00 0 -ATOM 620 H 1 1 29.210 29.335 14.589 0.00 0.00 0 -ATOM 621 H 1 1 28.874 29.629 11.867 0.00 0.00 0 -ATOM 622 O 1 1 32.386 28.434 18.961 0.00 0.00 0 -ATOM 623 H 1 1 33.368 28.574 20.411 0.00 0.00 0 -ATOM 624 H 1 1 33.410 27.406 17.949 0.00 0.00 0 -ATOM 625 O 1 1 30.898 25.390 25.799 0.00 0.00 0 -ATOM 626 H 1 1 32.369 25.913 24.580 0.00 0.00 0 -ATOM 627 H 1 1 31.317 24.075 27.029 0.00 0.00 0 -ATOM 628 O 1 1 32.259 25.611 33.104 0.00 0.00 0 -ATOM 629 H 1 1 32.238 25.736 34.806 0.00 0.00 0 -ATOM 630 H 1 1 33.920 25.042 32.775 0.00 0.00 0 -ATOM 631 O 1 1 30.290 32.645 1.341 0.00 0.00 0 -ATOM 632 H 1 1 29.949 32.793 -0.430 0.00 0.00 0 -ATOM 633 H 1 1 31.762 33.340 1.847 0.00 0.00 0 -ATOM 634 O 1 1 25.536 34.235 6.469 0.00 0.00 0 -ATOM 635 H 1 1 25.716 36.059 6.651 0.00 0.00 0 -ATOM 636 H 1 1 25.283 33.866 4.895 0.00 0.00 0 -ATOM 637 O 1 1 31.674 33.161 13.106 0.00 0.00 0 -ATOM 638 H 1 1 31.793 34.863 13.281 0.00 0.00 0 -ATOM 639 H 1 1 30.425 32.928 11.783 0.00 0.00 0 -ATOM 640 O 1 1 33.844 32.668 22.296 0.00 0.00 0 -ATOM 641 H 1 1 32.750 32.234 23.524 0.00 0.00 0 -ATOM 642 H 1 1 32.917 32.875 20.736 0.00 0.00 0 -ATOM 643 O 1 1 31.603 30.542 30.805 0.00 0.00 0 -ATOM 644 H 1 1 33.451 30.804 30.468 0.00 0.00 0 -ATOM 645 H 1 1 31.575 28.816 31.756 0.00 0.00 0 -ATOM 646 O 1 1 26.295 31.235 30.599 0.00 0.00 0 -ATOM 647 H 1 1 27.834 30.515 30.607 0.00 0.00 0 -ATOM 648 H 1 1 26.362 32.920 29.856 0.00 0.00 0 -END diff --git a/tools/i-pi/examples/tutorial/README b/tools/i-pi/examples/tutorial/README deleted file mode 100644 index 3062659bd0..0000000000 --- a/tools/i-pi/examples/tutorial/README +++ /dev/null @@ -1,6 +0,0 @@ - -- Example with the rudimentary PH2 code -- - - * This gives an example of para-H2 with the isotropic Silvera-Goldman - pair potential, as discussed in the tutorial section of the user manual. - Please refer to this section for more detailed instructions - on how to run this example. diff --git a/tools/i-pi/examples/tutorial/tutorial-1/our_ref.pdb b/tools/i-pi/examples/tutorial/tutorial-1/our_ref.pdb deleted file mode 100755 index fbeba1afc9..0000000000 --- a/tools/i-pi/examples/tutorial/tutorial-1/our_ref.pdb +++ /dev/null @@ -1,111 +0,0 @@ -TITLE Traj: positions{angstrom} Step: 0 Bead: 1 -CRYST1 17.847 17.847 17.847 90.00 90.00 90.00 P 1 1 -ATOM 1 H2 1 1 0.147 0.132 0.114 0.00 0.00 0 -ATOM 2 H2 1 1 -0.125 2.943 3.188 0.00 0.00 0 -ATOM 3 H2 1 1 3.042 2.937 0.107 0.00 0.00 0 -ATOM 4 H2 1 1 2.976 -0.148 2.960 0.00 0.00 0 -ATOM 5 H2 1 1 -0.229 -0.030 5.923 0.00 0.00 0 -ATOM 6 H2 1 1 0.094 2.999 8.915 0.00 0.00 0 -ATOM 7 H2 1 1 2.954 2.895 5.910 0.00 0.00 0 -ATOM 8 H2 1 1 2.892 -0.155 8.870 0.00 0.00 0 -ATOM 9 H2 1 1 -0.048 0.087 11.901 0.00 0.00 0 -ATOM 10 H2 1 1 0.017 2.947 14.955 0.00 0.00 0 -ATOM 11 H2 1 1 2.979 2.989 11.875 0.00 0.00 0 -ATOM 12 H2 1 1 2.976 0.114 14.794 0.00 0.00 0 -ATOM 13 H2 1 1 -0.053 5.852 -0.165 0.00 0.00 0 -ATOM 14 H2 1 1 0.006 8.858 3.040 0.00 0.00 0 -ATOM 15 H2 1 1 3.041 8.951 -0.096 0.00 0.00 0 -ATOM 16 H2 1 1 3.007 5.879 2.876 0.00 0.00 0 -ATOM 17 H2 1 1 0.057 5.910 6.036 0.00 0.00 0 -ATOM 18 H2 1 1 -0.097 8.867 8.804 0.00 0.00 0 -ATOM 19 H2 1 1 2.832 8.766 5.719 0.00 0.00 0 -ATOM 20 H2 1 1 3.148 5.956 8.964 0.00 0.00 0 -ATOM 21 H2 1 1 0.031 5.974 11.932 0.00 0.00 0 -ATOM 22 H2 1 1 0.124 8.972 14.723 0.00 0.00 0 -ATOM 23 H2 1 1 2.998 8.861 11.952 0.00 0.00 0 -ATOM 24 H2 1 1 2.971 5.943 14.914 0.00 0.00 0 -ATOM 25 H2 1 1 0.009 11.770 0.089 0.00 0.00 0 -ATOM 26 H2 1 1 0.015 14.931 2.992 0.00 0.00 0 -ATOM 27 H2 1 1 2.924 14.889 0.062 0.00 0.00 0 -ATOM 28 H2 1 1 2.832 11.918 3.162 0.00 0.00 0 -ATOM 29 H2 1 1 -0.097 11.885 6.105 0.00 0.00 0 -ATOM 30 H2 1 1 0.169 14.731 8.889 0.00 0.00 0 -ATOM 31 H2 1 1 2.877 14.750 5.921 0.00 0.00 0 -ATOM 32 H2 1 1 3.078 12.038 8.936 0.00 0.00 0 -ATOM 33 H2 1 1 0.019 12.011 11.885 0.00 0.00 0 -ATOM 34 H2 1 1 0.139 14.848 14.841 0.00 0.00 0 -ATOM 35 H2 1 1 2.904 14.835 12.020 0.00 0.00 0 -ATOM 36 H2 1 1 3.083 12.013 14.942 0.00 0.00 0 -ATOM 37 H2 1 1 6.042 0.051 -0.122 0.00 0.00 0 -ATOM 38 H2 1 1 5.911 2.957 2.811 0.00 0.00 0 -ATOM 39 H2 1 1 8.949 3.111 0.013 0.00 0.00 0 -ATOM 40 H2 1 1 8.991 -0.010 2.794 0.00 0.00 0 -ATOM 41 H2 1 1 6.061 0.042 6.018 0.00 0.00 0 -ATOM 42 H2 1 1 6.156 3.002 8.708 0.00 0.00 0 -ATOM 43 H2 1 1 8.922 3.069 5.909 0.00 0.00 0 -ATOM 44 H2 1 1 8.988 0.132 9.006 0.00 0.00 0 -ATOM 45 H2 1 1 5.916 0.157 11.936 0.00 0.00 0 -ATOM 46 H2 1 1 6.011 2.841 14.909 0.00 0.00 0 -ATOM 47 H2 1 1 8.974 2.990 11.906 0.00 0.00 0 -ATOM 48 H2 1 1 8.946 -0.012 14.762 0.00 0.00 0 -ATOM 49 H2 1 1 5.871 5.856 -0.119 0.00 0.00 0 -ATOM 50 H2 1 1 6.164 8.843 3.017 0.00 0.00 0 -ATOM 51 H2 1 1 9.193 8.762 0.076 0.00 0.00 0 -ATOM 52 H2 1 1 8.834 5.965 2.835 0.00 0.00 0 -ATOM 53 H2 1 1 5.987 6.003 5.941 0.00 0.00 0 -ATOM 54 H2 1 1 5.977 8.974 8.839 0.00 0.00 0 -ATOM 55 H2 1 1 9.025 8.846 6.022 0.00 0.00 0 -ATOM 56 H2 1 1 8.848 5.694 9.143 0.00 0.00 0 -ATOM 57 H2 1 1 5.924 6.032 11.865 0.00 0.00 0 -ATOM 58 H2 1 1 6.019 8.827 14.866 0.00 0.00 0 -ATOM 59 H2 1 1 8.835 9.076 11.941 0.00 0.00 0 -ATOM 60 H2 1 1 8.891 6.039 14.895 0.00 0.00 0 -ATOM 61 H2 1 1 5.856 11.998 0.105 0.00 0.00 0 -ATOM 62 H2 1 1 5.828 14.783 2.903 0.00 0.00 0 -ATOM 63 H2 1 1 8.942 14.899 -0.042 0.00 0.00 0 -ATOM 64 H2 1 1 8.930 11.966 3.015 0.00 0.00 0 -ATOM 65 H2 1 1 6.073 11.865 5.912 0.00 0.00 0 -ATOM 66 H2 1 1 6.031 14.891 8.979 0.00 0.00 0 -ATOM 67 H2 1 1 8.972 14.858 5.883 0.00 0.00 0 -ATOM 68 H2 1 1 8.957 11.835 8.967 0.00 0.00 0 -ATOM 69 H2 1 1 5.966 11.882 12.044 0.00 0.00 0 -ATOM 70 H2 1 1 5.947 14.705 14.774 0.00 0.00 0 -ATOM 71 H2 1 1 8.876 14.853 11.951 0.00 0.00 0 -ATOM 72 H2 1 1 8.992 11.917 14.929 0.00 0.00 0 -ATOM 73 H2 1 1 11.946 0.088 -0.028 0.00 0.00 0 -ATOM 74 H2 1 1 11.829 3.081 3.117 0.00 0.00 0 -ATOM 75 H2 1 1 15.004 3.033 -0.008 0.00 0.00 0 -ATOM 76 H2 1 1 14.828 0.120 3.029 0.00 0.00 0 -ATOM 77 H2 1 1 11.906 0.017 5.995 0.00 0.00 0 -ATOM 78 H2 1 1 11.873 2.916 9.016 0.00 0.00 0 -ATOM 79 H2 1 1 14.907 3.062 5.960 0.00 0.00 0 -ATOM 80 H2 1 1 14.948 -0.122 8.864 0.00 0.00 0 -ATOM 81 H2 1 1 11.869 -0.118 11.930 0.00 0.00 0 -ATOM 82 H2 1 1 11.932 2.863 14.979 0.00 0.00 0 -ATOM 83 H2 1 1 14.835 2.976 12.018 0.00 0.00 0 -ATOM 84 H2 1 1 14.852 -0.218 14.783 0.00 0.00 0 -ATOM 85 H2 1 1 11.892 5.990 0.058 0.00 0.00 0 -ATOM 86 H2 1 1 11.816 8.684 2.936 0.00 0.00 0 -ATOM 87 H2 1 1 14.958 8.876 -0.055 0.00 0.00 0 -ATOM 88 H2 1 1 14.840 6.061 2.916 0.00 0.00 0 -ATOM 89 H2 1 1 11.911 5.971 5.726 0.00 0.00 0 -ATOM 90 H2 1 1 11.921 8.947 8.915 0.00 0.00 0 -ATOM 91 H2 1 1 15.032 8.972 5.831 0.00 0.00 0 -ATOM 92 H2 1 1 14.699 5.889 8.931 0.00 0.00 0 -ATOM 93 H2 1 1 11.765 5.844 11.846 0.00 0.00 0 -ATOM 94 H2 1 1 11.983 8.755 14.933 0.00 0.00 0 -ATOM 95 H2 1 1 14.840 8.926 11.947 0.00 0.00 0 -ATOM 96 H2 1 1 14.976 5.712 14.771 0.00 0.00 0 -ATOM 97 H2 1 1 11.824 11.871 -0.007 0.00 0.00 0 -ATOM 98 H2 1 1 11.894 14.840 2.771 0.00 0.00 0 -ATOM 99 H2 1 1 15.039 14.928 0.021 0.00 0.00 0 -ATOM 100 H2 1 1 14.876 11.851 2.910 0.00 0.00 0 -ATOM 101 H2 1 1 11.785 11.934 6.071 0.00 0.00 0 -ATOM 102 H2 1 1 11.937 14.681 8.929 0.00 0.00 0 -ATOM 103 H2 1 1 14.935 14.902 5.873 0.00 0.00 0 -ATOM 104 H2 1 1 14.882 11.944 9.007 0.00 0.00 0 -ATOM 105 H2 1 1 11.941 11.956 11.877 0.00 0.00 0 -ATOM 106 H2 1 1 11.791 14.900 14.955 0.00 0.00 0 -ATOM 107 H2 1 1 14.838 14.947 11.831 0.00 0.00 0 -ATOM 108 H2 1 1 14.891 12.005 15.050 0.00 0.00 0 -END diff --git a/tools/i-pi/examples/tutorial/tutorial-1/our_ref.xyz b/tools/i-pi/examples/tutorial/tutorial-1/our_ref.xyz deleted file mode 100644 index 46ecc5b5d9..0000000000 --- a/tools/i-pi/examples/tutorial/tutorial-1/our_ref.xyz +++ /dev/null @@ -1,110 +0,0 @@ -108 -# CELL(abcABC): 17.8469984966 17.8469984966 17.8469984966 90.00000 90.00000 90.00000 Traj: positions Step: 0 Bead: 0 -H2 0.147000137166 0.132000079971 0.114000117173 -H2 -0.125000123837 2.94299788633 3.18800164278 -H2 3.04200165055 2.93700230854 0.107000161039 -H2 2.97599737714 -0.147999752916 2.96000035008 -H2 -0.228999850096 -0.0300000085539 5.92297467609 -H2 0.0939998645211 2.99900071046 8.91499553915 -H2 2.95399948052 2.89500151338 5.91000983444 -H2 2.8920010786 -0.155000238227 8.8700154763 -H2 -0.0480000242697 0.0869999083873 11.900983782 -H2 0.0169999766244 2.94699846603 14.9550242141 -H2 2.97899781192 2.98899926119 11.875001181 -H2 2.97599737714 0.114000117173 14.7939955891 -H2 -0.0529997434675 5.85201201223 -0.165000099964 -H2 0.00600002287786 8.85800315363 3.04000136069 -H2 3.04100150562 8.95097958943 -0.0960001543749 -H2 3.00700186988 5.87900004994 2.87599875977 -H2 0.0569997939979 5.91000983444 6.03600692814 -H2 -0.0969997701246 8.8669991662 8.80397416049 -H2 2.83199767476 8.76597923681 5.71897686163 -H2 3.14800113748 5.95599533399 8.96399734879 -H2 0.0309999947276 5.97398735913 11.9319935665 -H2 0.12399997891 8.97198792467 14.7229800075 -H2 2.99800056553 8.86101946373 11.9519964651 -H2 2.97100194428 5.94297757463 14.9140129803 -H2 0.00899998139907 11.7700124225 0.0890001982411 -H2 0.0150000042769 14.9309995688 2.99199969597 -H2 2.92400042449 14.8889828983 0.0619999894552 -H2 2.83199767476 11.9180232882 3.16199787469 -H2 -0.0969997701246 11.8850026303 6.10501163633 -H2 0.169000150494 14.7310235011 8.88901293814 -H2 2.8769989047 14.7500209629 5.92101672041 -H2 3.07800157614 12.0379877617 8.93600387439 -H2 0.0190000018896 12.010999724 11.8850026303 -H2 0.139000036105 14.8480245822 14.8409865253 -H2 2.90399752595 14.8350068229 12.0199957365 -H2 3.08300230078 12.0130105974 14.9420064547 -H2 6.04198663062 0.050999982791 -0.122000218234 -H2 5.91101527114 2.9569999153 2.81099992306 -H2 8.94902163375 3.11100106696 0.0129999790117 -H2 8.9909853865 -0.0100000204905 2.79399745931 -H2 6.06098409246 0.0420000013919 6.018014903 -H2 6.15602431937 3.00200114524 8.7079814146 -H2 8.92198067832 3.0690002718 5.90900439774 -H2 8.98802199413 0.132000079971 9.00601401927 -H2 5.91598953692 0.156999998903 11.9360153133 -H2 6.01097684611 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b/tools/i-pi/examples/tutorial/tutorial-1/tutorial-1.xml deleted file mode 100755 index 713953fe46..0000000000 --- a/tools/i-pi/examples/tutorial/tutorial-1/tutorial-1.xml +++ /dev/null @@ -1,26 +0,0 @@ - - - our_ref.pdb - 25 - - - [step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, potential{kelvin}, kinetic_cv{kelvin}] - [atom_f{piconewton}(atom=0;bead=0)] - positions{angstrom} - - - 5000 - - -
localhost
- 31415 - - - - - 25 - - 1 - 25 - - diff --git a/tools/i-pi/examples/tutorial/tutorial-2/tutorial-1_RESTART b/tools/i-pi/examples/tutorial/tutorial-2/tutorial-1_RESTART deleted file mode 100755 index 30912ef04a..0000000000 --- a/tools/i-pi/examples/tutorial/tutorial-2/tutorial-1_RESTART +++ /dev/null @@ -1,736 +0,0 @@ - - 5000 - - - [ -1.83955900e+00, -2.24073938e+00, -1.08250020e+00, -5.70795599e-01, 7.32627980e+00, - 7.19210265e+00, -3.30615234e-01, 3.98119438e+00, 1.51691432e+00, 2.52717260e+00, - -1.27666806e+00, 4.73413388e+00, 1.12126184e+00, 1.26764230e+00, 1.02704916e+01, - 1.29998780e+00, 3.73413588e+00, 1.61919862e+01, 5.88202729e+00, 8.04850032e+00, - 1.24311326e+01, 1.02078708e+01, 1.86360455e+00, 1.64012625e+01, 1.17619062e+00, - 4.24983476e-01, 2.55535965e+01, 1.65002846e-01, 5.34507262e+00, 2.73617602e+01, - 6.62641741e+00, 5.73764066e+00, 2.33893339e+01, 6.10026934e+00, 2.56958142e+00, - 2.92780910e+01, 2.01269291e+00, 8.69979574e+00, -6.33324249e-01, 1.14898211e+00, - 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- - [ 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, 3.67494322e+03, - 3.67494322e+03, 3.67494322e+03, 3.67494322e+03 ] - - - [ H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2, H2, H2, - H2, H2, H2 ] - - - 100000 - - [ 3.37259417e+01, 2.06511833e-15, 2.06511833e-15, 0.00000000e+00, 3.37259417e+01, - 2.06511833e-15, 0.00000000e+00, 0.00000000e+00, 3.37259417e+01 ] - - - - 31415 - - - - - [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, potential{kelvin}, - kinetic_cv{kelvin}, pressure_cv{megapascal}, volume ] - - [ atom_f{piconewton}(atom=0;bead=0) ] - positions{angstrom} - - - - - [ 2687888409, 4059721984, 529212847, 1944050140, 549951740, - 753730274, 4256902940, 3644633819, 1619935418, 2926854959, - 3845596702, 3377185214, 672656208, 1522275289, 2252162595, - 3840064745, 4027492069, 3675681571, 2579879846, 1816332499, - 4032401752, 1911816378, 303445975, 1468438718, 4013747657, - 1340600813, 2333908485, 2694837801, 4170600699, 2510847348, - 3039951471, 3744192067, 1926386446, 1272375545, 1414207521, - 66179398, 4083890893, 4151044133, 576437212, 1676792606, - 434309634, 1907904212, 552501071, 2721977900, 1774218030, - 2379944892, 895572049, 964207007, 855123501, 322370220, - 2071560835, 311075834, 2622627631, 3049706185, 2343013325, - 68709345, 1862864050, 3480897554, 1688711674, 3849088037, - 2335410691, 2553458415, 3853338058, 2210199727, 2794071459, - 2398176951, 3934057850, 1698758425, 1011318686, 1806201471, - 1034736815, 3855360847, 835665231, 2475925733, 233924796, - 3024757758, 2198530484, 3673044703, 1249768122, 3962863565, - 3357863236, 2995035040, 307264231, 726406611, 2449569067, - 2105792248, 2511154863, 1776943467, 1288186977, 1069459630, - 4142069906, 2662399901, 2976669074, 3587203732, 2374529826, - 1425481845, 228954896, 829104572, 3792121363, 2155121068, - 4012537920, 4004560763, 1828234324, 523136808, 212778594, - 2400962328, 2941249333, 941934455, 1185399473, 1989697055, - 3876270640, 2356595322, 2240658826, 1455744954, 1294764103, - 197281598, 3596260716, 1784450322, 4229237399, 2625160461, - 3437563840, 99534139, 4231199313, 4186457231, 1356327267, - 11955050, 694326214, 3281619587, 1501920361, 4047724237, - 254407815, 1209336385, 2469757968, 3247917043, 467877924, - 714928015, 1424369871, 2112691093, 961450464, 1302826015, - 1508195287, 2682046824, 1166405749, 130758490, 669915191, - 3325468865, 2863429703, 99481154, 2455859519, 3512819878, - 2058734245, 713709489, 92681358, 1270820689, 2875258344, - 4089059727, 2319856617, 3246994482, 2375401460, 3526989769, - 2037481502, 1523778672, 4277357577, 3378312673, 1761280988, - 385602812, 2806072191, 263793228, 3893867788, 1122562696, - 3292179677, 196613098, 1412940405, 437753556, 2089537898, - 3093827021, 2543771523, 2707596589, 4247024898, 423016972, - 1950202748, 619404510, 1524092033, 2603783903, 1668886628, - 1610491330, 203643004, 378998824, 3077420296, 1135622483, - 1741156718, 4043803158, 134627695, 3826076900, 2236198903, - 1299249975, 1841801847, 1664600294, 3214378313, 4189671272, - 3480243241, 2314880827, 726164864, 1258895459, 1021877225, - 57278710, 2540601428, 2729779922, 1740214549, 1640865107, - 1355185385, 2109593488, 2195506700, 672372257, 2178115007, - 1875949822, 1689867492, 385658740, 2445406785, 271863064, - 988127097, 1025468932, 2359419817, 30505704, 3740615491, - 302654725, 68322970, 3937476624, 1133164597, 2115798914, - 320399345, 783710429, 2653212426, 3534685928, 1799928422, - 3374564924, 140092188, 2838741355, 118331603, 3274090979, - 2536288199, 424964681, 2624886533, 930882804, 2205394448, - 2184146172, 676812400, 3846276446, 3664199786, 1428020191, - 174713762, 1742043028, 1988587715, 250315220, 3460710952, - 518855886, 3301263820, 3376830340, 1924596217, 3991359611, - 4018324691, 2736101407, 3348220756, 4134954748, 1014806456, - 811815211, 2969949177, 1648717003, 1095340695, 3941199066, - 1442177871, 2118024477, 3440070762, 2652513624, 2449760687, - 3263443330, 2902806218, 3234417117, 1849567332, 947381041, - 3667048364, 951549915, 3479164436, 3858250612, 331400252, - 2281345388, 2762215954, 3082365401, 683228175, 3454398927, - 970279118, 2070406438, 3049304524, 1693733059, 175159517, - 1769171565, 2762326718, 2494712358, 1596534753, 696283870, - 2018059673, 92137961, 494184422, 392011733, 1385029818, - 934252405, 333359117, 3764822796, 1330799844, 1968964095, - 1099463842, 3602247127, 2198538609, 99239880, 3666952197, - 1538751175, 687515492, 1759850188, 1784319556, 219306934, - 3607066683, 3549791334, 1244006176, 3168276190, 2506130029, - 934365798, 4125460139, 2267772610, 4123099235, 3145641762, - 2282867996, 947174487, 2735752579, 1153570283, 1214198797, - 3843855592, 226542409, 1556151146, 2140750114, 173612017, - 3793649149, 513160329, 1696259753, 2196908248, 4236321655, - 3978054768, 3076169778, 1237756707, 794294503, 2478806329, - 3270485108, 21511829, 3648378180, 2173244083, 390728983, - 1613278496, 245589104, 1871555825, 840092166, 2005126608, - 2086709055, 346538249, 755528088, 4150217063, 1800593080, - 2996189003, 223378615, 26641502, 1408725657, 1055486622, - 2783260926, 2418422845, 1425876347, 2681749907, 689577833, - 2439224882, 1119191698, 3284738598, 3248369824, 2184806341, - 3827067703, 1403375638, 2039560728, 2026930258, 1439858255, - 3646642925, 357706083, 801162144, 200302113, 843383109, - 3953988752, 803642989, 133507707, 1890262095, 2010928680, - 153102298, 62155903, 277159866, 3184049271, 3470490419, - 1263803797, 1744789719, 291191777, 2104793752, 3710673355, - 690715888, 3985842110, 2609560703, 850539005, 86744360, - 1737104979, 1863808169, 1774594416, 295814460, 349948339, - 2998856642, 2965669633, 1901828086, 3978738887, 1547972061, - 3099911135, 2005717380, 567557764, 4005749125, 2160875982, - 3708061218, 71131479, 4020136758, 2494015768, 1649237263, - 3904477723, 398737933, 1060721700, 1863476301, 370356512, - 3071414126, 2579819024, 1413367122, 2902740002, 111597792, - 3291486874, 2640531015, 3168695648, 2512654909, 3959449531, - 2099836667, 1724339088, 1513859793, 1867797563, 72940112, - 150365030, 2695841664, 1822792143, 1313669546, 2967322181, - 520611643, 353667991, 2717535171, 3765848346, 388428102, - 1356267895, 3512676772, 370279636, 3846898162, 230096495, - 1637173159, 611261822, 1005164736, 269482378, 3515088803, - 3384787851, 219854487, 3527128574, 1621986556, 2351564858, - 1464556636, 3969432414, 4241153635, 3481875215, 2028710485, - 2552303669, 398357876, 502240174, 2783848798, 3029135000, - 3389310739, 2505116094, 142532114, 3164584552, 2476051612, - 3402430270, 3909441351, 3427500434, 334653597, 3680534388, - 994471388, 3554495285, 1194116172, 2229772907, 1080120321, - 764714490, 2033099135, 14870392, 1699063853, 4063486208, - 1292743360, 2032090912, 72238972, 161094465, 1452285444, - 2672671278, 1692937611, 1323803845, 3240748400, 4018998180, - 747254077, 236045767, 3239449578, 983232024, 3337514013, - 1251769771, 3333700522, 410670915, 987407435, 2475716801, - 2872258033, 4098868775, 1252507952, 3804640001, 1349395704, - 3776831082, 2921973556, 4089719272, 2209056770, 4132418611, - 1349045766, 1096167788, 946557058, 2742739413, 675697683, - 981116951, 3762459934, 735892043, 2820765771, 3285067216, - 2160644040, 3791763118, 3326789900, 4049571064, 2680776632, - 3569204094, 65929649, 3389067210, 3597945585, 1844146738, - 2700511765, 329482853, 1760204187, 923334769, 4064120545, - 3501525441, 185277522, 1241941790, 3591317416, 417403194, - 1300287444, 568015210, 1937417620, 1293297106, 1132926831, - 2866724791, 3257502829, 2947848120, 3895316838, 522557077, - 3227142004, 3090084150, 1099385887, 281296826, 1305525858, - 4048212751, 1083053479, 1851665893, 2417839863, 1623516667, - 3571192609, 3711731288, 2688150423, 1385750380, 3001410324, - 3992036671, 438613795, 1675062808, 126103207, 3806023665, - 3378609204, 3872710810, 3254661971, 3271656093, 2954958773, - 2955771203, 943499290, 1783244758, 27256593, 2736330207, - 2854314347, 1414980118, 3499653814, 2716003330, 1906739972, - 2097871403, 833490830, 860249641, 1359898654, 681385897, - 768010275, 1337229341, 2176361026, 1243749829, 2535464086, - 3587794549, 257320265, 1799338138, 2326145708 ] - - 12345 - 432 - -8.30560467e-01 - - - 0 - - - 250 - - 250 - - - 1.03353433e+03 - 2.24648494e-02 - - 4.13413730e+01 - 7.91703800e-05 - - diff --git a/tools/i-pi/examples/tutorial/tutorial-2/tutorial-2b.xml b/tools/i-pi/examples/tutorial/tutorial-2/tutorial-2b.xml deleted file mode 100755 index d90bbc3e34..0000000000 --- a/tools/i-pi/examples/tutorial/tutorial-2/tutorial-2b.xml +++ /dev/null @@ -1,33 +0,0 @@ - - - tutorial-1_RESTART - - - [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, potential{kelvin}, kinetic_cv{kelvin}, pressure_cv{megapascal}, volume ] - [atom_f{piconewton}(atom=0;bead=0)] - positions{angstrom} - - - 100000 - 31415 - - -
localhost
- 31415 - - - - - - 250 - - 250 - - - 25 - - 1 - 25 - 0 - - diff --git a/tools/i-pi/examples/tutorial/tutorial-3/our_ref.pdb b/tools/i-pi/examples/tutorial/tutorial-3/our_ref.pdb deleted file mode 100755 index 4734f80613..0000000000 --- a/tools/i-pi/examples/tutorial/tutorial-3/our_ref.pdb +++ /dev/null @@ -1,174 +0,0 @@ -CRYST1 39.115 39.115 39.115 90.00 90.00 90.00 P 1 1 -ATOM 1 H2 1 1 0.000 0.000 0.000 0.00 0.00 0 -ATOM 2 H2 1 1 5.582 5.582 0.000 0.00 0.00 0 -ATOM 3 H2 1 1 5.582 0.000 5.582 0.00 0.00 0 -ATOM 4 H2 1 1 0.000 5.582 5.582 0.00 0.00 0 -ATOM 5 H2 1 1 0.000 0.000 11.165 0.00 0.00 0 -ATOM 6 H2 1 1 5.582 5.582 11.165 0.00 0.00 0 -ATOM 7 H2 1 1 5.582 0.000 16.747 0.00 0.00 0 -ATOM 8 H2 1 1 0.000 5.582 16.747 0.00 0.00 0 -ATOM 9 H2 1 1 0.000 0.000 22.330 0.00 0.00 0 -ATOM 10 H2 1 1 5.582 5.582 22.330 0.00 0.00 0 -ATOM 11 H2 1 1 5.582 0.000 27.912 0.00 0.00 0 -ATOM 12 H2 1 1 0.000 5.582 27.912 0.00 0.00 0 -ATOM 13 H2 1 1 0.000 0.000 33.495 0.00 0.00 0 -ATOM 14 H2 1 1 5.582 5.582 33.495 0.00 0.00 0 -ATOM 15 H2 1 1 0.000 11.165 0.000 0.00 0.00 0 -ATOM 16 H2 1 1 5.582 16.747 0.000 0.00 0.00 0 -ATOM 17 H2 1 1 5.582 11.165 5.582 0.00 0.00 0 -ATOM 18 H2 1 1 0.000 16.747 5.582 0.00 0.00 0 -ATOM 19 H2 1 1 0.000 11.165 11.165 0.00 0.00 0 -ATOM 20 H2 1 1 5.582 16.747 11.165 0.00 0.00 0 -ATOM 21 H2 1 1 5.582 11.165 16.747 0.00 0.00 0 -ATOM 22 H2 1 1 0.000 16.747 16.747 0.00 0.00 0 -ATOM 23 H2 1 1 0.000 11.165 22.330 0.00 0.00 0 -ATOM 24 H2 1 1 5.582 16.747 22.330 0.00 0.00 0 -ATOM 25 H2 1 1 5.582 11.165 27.912 0.00 0.00 0 -ATOM 26 H2 1 1 0.000 16.747 27.912 0.00 0.00 0 -ATOM 27 H2 1 1 0.000 11.165 33.495 0.00 0.00 0 -ATOM 28 H2 1 1 5.582 16.747 33.495 0.00 0.00 0 -ATOM 29 H2 1 1 0.000 22.330 0.000 0.00 0.00 0 -ATOM 30 H2 1 1 5.582 27.912 0.000 0.00 0.00 0 -ATOM 31 H2 1 1 5.582 22.330 5.582 0.00 0.00 0 -ATOM 32 H2 1 1 0.000 27.912 5.582 0.00 0.00 0 -ATOM 33 H2 1 1 0.000 22.330 11.165 0.00 0.00 0 -ATOM 34 H2 1 1 5.582 27.912 11.165 0.00 0.00 0 -ATOM 35 H2 1 1 5.582 22.330 16.747 0.00 0.00 0 -ATOM 36 H2 1 1 0.000 27.912 16.747 0.00 0.00 0 -ATOM 37 H2 1 1 0.000 22.330 22.330 0.00 0.00 0 -ATOM 38 H2 1 1 5.582 27.912 22.330 0.00 0.00 0 -ATOM 39 H2 1 1 5.582 22.330 27.912 0.00 0.00 0 -ATOM 40 H2 1 1 0.000 27.912 27.912 0.00 0.00 0 -ATOM 41 H2 1 1 0.000 22.330 33.495 0.00 0.00 0 -ATOM 42 H2 1 1 5.582 27.912 33.495 0.00 0.00 0 -ATOM 43 H2 1 1 0.000 33.495 0.000 0.00 0.00 0 -ATOM 44 H2 1 1 5.582 33.495 5.582 0.00 0.00 0 -ATOM 45 H2 1 1 0.000 33.495 11.165 0.00 0.00 0 -ATOM 46 H2 1 1 5.582 33.495 16.747 0.00 0.00 0 -ATOM 47 H2 1 1 0.000 33.495 22.330 0.00 0.00 0 -ATOM 48 H2 1 1 5.582 33.495 27.912 0.00 0.00 0 -ATOM 49 H2 1 1 0.000 33.495 33.495 0.00 0.00 0 -ATOM 50 H2 1 1 11.165 0.000 0.000 0.00 0.00 0 -ATOM 51 H2 1 1 16.747 5.582 0.000 0.00 0.00 0 -ATOM 52 H2 1 1 16.747 0.000 5.582 0.00 0.00 0 -ATOM 53 H2 1 1 11.165 5.582 5.582 0.00 0.00 0 -ATOM 54 H2 1 1 11.165 0.000 11.165 0.00 0.00 0 -ATOM 55 H2 1 1 16.747 5.582 11.165 0.00 0.00 0 -ATOM 56 H2 1 1 16.747 0.000 16.747 0.00 0.00 0 -ATOM 57 H2 1 1 11.165 5.582 16.747 0.00 0.00 0 -ATOM 58 H2 1 1 11.165 0.000 22.330 0.00 0.00 0 -ATOM 59 H2 1 1 16.747 5.582 22.330 0.00 0.00 0 -ATOM 60 H2 1 1 16.747 0.000 27.912 0.00 0.00 0 -ATOM 61 H2 1 1 11.165 5.582 27.912 0.00 0.00 0 -ATOM 62 H2 1 1 11.165 0.000 33.495 0.00 0.00 0 -ATOM 63 H2 1 1 16.747 5.582 33.495 0.00 0.00 0 -ATOM 64 H2 1 1 11.165 11.165 0.000 0.00 0.00 0 -ATOM 65 H2 1 1 16.747 16.747 0.000 0.00 0.00 0 -ATOM 66 H2 1 1 16.747 11.165 5.582 0.00 0.00 0 -ATOM 67 H2 1 1 11.165 16.747 5.582 0.00 0.00 0 -ATOM 68 H2 1 1 11.165 11.165 11.165 0.00 0.00 0 -ATOM 69 H2 1 1 16.747 16.747 11.165 0.00 0.00 0 -ATOM 70 H2 1 1 16.747 11.165 16.747 0.00 0.00 0 -ATOM 71 H2 1 1 11.165 16.747 16.747 0.00 0.00 0 -ATOM 72 H2 1 1 11.165 11.165 22.330 0.00 0.00 0 -ATOM 73 H2 1 1 16.747 16.747 22.330 0.00 0.00 0 -ATOM 74 H2 1 1 16.747 11.165 27.912 0.00 0.00 0 -ATOM 75 H2 1 1 11.165 16.747 27.912 0.00 0.00 0 -ATOM 76 H2 1 1 11.165 11.165 33.495 0.00 0.00 0 -ATOM 77 H2 1 1 16.747 16.747 33.495 0.00 0.00 0 -ATOM 78 H2 1 1 11.165 22.330 0.000 0.00 0.00 0 -ATOM 79 H2 1 1 16.747 27.912 0.000 0.00 0.00 0 -ATOM 80 H2 1 1 16.747 22.330 5.582 0.00 0.00 0 -ATOM 81 H2 1 1 11.165 27.912 5.582 0.00 0.00 0 -ATOM 82 H2 1 1 11.165 22.330 11.165 0.00 0.00 0 -ATOM 83 H2 1 1 16.747 27.912 11.165 0.00 0.00 0 -ATOM 84 H2 1 1 16.747 22.330 16.747 0.00 0.00 0 -ATOM 85 H2 1 1 11.165 27.912 16.747 0.00 0.00 0 -ATOM 86 H2 1 1 11.165 22.330 22.330 0.00 0.00 0 -ATOM 87 H2 1 1 16.747 27.912 22.330 0.00 0.00 0 -ATOM 88 H2 1 1 16.747 22.330 27.912 0.00 0.00 0 -ATOM 89 H2 1 1 11.165 27.912 27.912 0.00 0.00 0 -ATOM 90 H2 1 1 11.165 22.330 33.495 0.00 0.00 0 -ATOM 91 H2 1 1 16.747 27.912 33.495 0.00 0.00 0 -ATOM 92 H2 1 1 11.165 33.495 0.000 0.00 0.00 0 -ATOM 93 H2 1 1 16.747 33.495 5.582 0.00 0.00 0 -ATOM 94 H2 1 1 11.165 33.495 11.165 0.00 0.00 0 -ATOM 95 H2 1 1 16.747 33.495 16.747 0.00 0.00 0 -ATOM 96 H2 1 1 11.165 33.495 22.330 0.00 0.00 0 -ATOM 97 H2 1 1 16.747 33.495 27.912 0.00 0.00 0 -ATOM 98 H2 1 1 11.165 33.495 33.495 0.00 0.00 0 -ATOM 99 H2 1 1 22.330 0.000 0.000 0.00 0.00 0 -ATOM 100 H2 1 1 27.912 5.582 0.000 0.00 0.00 0 -ATOM 101 H2 1 1 27.912 0.000 5.582 0.00 0.00 0 -ATOM 102 H2 1 1 22.330 5.582 5.582 0.00 0.00 0 -ATOM 103 H2 1 1 22.330 0.000 11.165 0.00 0.00 0 -ATOM 104 H2 1 1 27.912 5.582 11.165 0.00 0.00 0 -ATOM 105 H2 1 1 27.912 0.000 16.747 0.00 0.00 0 -ATOM 106 H2 1 1 22.330 5.582 16.747 0.00 0.00 0 -ATOM 107 H2 1 1 22.330 0.000 22.330 0.00 0.00 0 -ATOM 108 H2 1 1 27.912 5.582 22.330 0.00 0.00 0 -ATOM 109 H2 1 1 27.912 0.000 27.912 0.00 0.00 0 -ATOM 110 H2 1 1 22.330 5.582 27.912 0.00 0.00 0 -ATOM 111 H2 1 1 22.330 0.000 33.495 0.00 0.00 0 -ATOM 112 H2 1 1 27.912 5.582 33.495 0.00 0.00 0 -ATOM 113 H2 1 1 22.330 11.165 0.000 0.00 0.00 0 -ATOM 114 H2 1 1 27.912 16.747 0.000 0.00 0.00 0 -ATOM 115 H2 1 1 27.912 11.165 5.582 0.00 0.00 0 -ATOM 116 H2 1 1 22.330 16.747 5.582 0.00 0.00 0 -ATOM 117 H2 1 1 22.330 11.165 11.165 0.00 0.00 0 -ATOM 118 H2 1 1 27.912 16.747 11.165 0.00 0.00 0 -ATOM 119 H2 1 1 27.912 11.165 16.747 0.00 0.00 0 -ATOM 120 H2 1 1 22.330 16.747 16.747 0.00 0.00 0 -ATOM 121 H2 1 1 22.330 11.165 22.330 0.00 0.00 0 -ATOM 122 H2 1 1 27.912 16.747 22.330 0.00 0.00 0 -ATOM 123 H2 1 1 27.912 11.165 27.912 0.00 0.00 0 -ATOM 124 H2 1 1 22.330 16.747 27.912 0.00 0.00 0 -ATOM 125 H2 1 1 22.330 11.165 33.495 0.00 0.00 0 -ATOM 126 H2 1 1 27.912 16.747 33.495 0.00 0.00 0 -ATOM 127 H2 1 1 22.330 22.330 0.000 0.00 0.00 0 -ATOM 128 H2 1 1 27.912 27.912 0.000 0.00 0.00 0 -ATOM 129 H2 1 1 27.912 22.330 5.582 0.00 0.00 0 -ATOM 130 H2 1 1 22.330 27.912 5.582 0.00 0.00 0 -ATOM 131 H2 1 1 22.330 22.330 11.165 0.00 0.00 0 -ATOM 132 H2 1 1 27.912 27.912 11.165 0.00 0.00 0 -ATOM 133 H2 1 1 27.912 22.330 16.747 0.00 0.00 0 -ATOM 134 H2 1 1 22.330 27.912 16.747 0.00 0.00 0 -ATOM 135 H2 1 1 22.330 22.330 22.330 0.00 0.00 0 -ATOM 136 H2 1 1 27.912 27.912 22.330 0.00 0.00 0 -ATOM 137 H2 1 1 27.912 22.330 27.912 0.00 0.00 0 -ATOM 138 H2 1 1 22.330 27.912 27.912 0.00 0.00 0 -ATOM 139 H2 1 1 22.330 22.330 33.495 0.00 0.00 0 -ATOM 140 H2 1 1 27.912 27.912 33.495 0.00 0.00 0 -ATOM 141 H2 1 1 22.330 33.495 0.000 0.00 0.00 0 -ATOM 142 H2 1 1 27.912 33.495 5.582 0.00 0.00 0 -ATOM 143 H2 1 1 22.330 33.495 11.165 0.00 0.00 0 -ATOM 144 H2 1 1 27.912 33.495 16.747 0.00 0.00 0 -ATOM 145 H2 1 1 22.330 33.495 22.330 0.00 0.00 0 -ATOM 146 H2 1 1 27.912 33.495 27.912 0.00 0.00 0 -ATOM 147 H2 1 1 22.330 33.495 33.495 0.00 0.00 0 -ATOM 148 H2 1 1 33.495 0.000 0.000 0.00 0.00 0 -ATOM 149 H2 1 1 33.495 5.582 5.582 0.00 0.00 0 -ATOM 150 H2 1 1 33.495 0.000 11.165 0.00 0.00 0 -ATOM 151 H2 1 1 33.495 5.582 16.747 0.00 0.00 0 -ATOM 152 H2 1 1 33.495 0.000 22.330 0.00 0.00 0 -ATOM 153 H2 1 1 33.495 5.582 27.912 0.00 0.00 0 -ATOM 154 H2 1 1 33.495 0.000 33.495 0.00 0.00 0 -ATOM 155 H2 1 1 33.495 11.165 0.000 0.00 0.00 0 -ATOM 156 H2 1 1 33.495 16.747 5.582 0.00 0.00 0 -ATOM 157 H2 1 1 33.495 11.165 11.165 0.00 0.00 0 -ATOM 158 H2 1 1 33.495 16.747 16.747 0.00 0.00 0 -ATOM 159 H2 1 1 33.495 11.165 22.330 0.00 0.00 0 -ATOM 160 H2 1 1 33.495 16.747 27.912 0.00 0.00 0 -ATOM 161 H2 1 1 33.495 11.165 33.495 0.00 0.00 0 -ATOM 162 H2 1 1 33.495 22.330 0.000 0.00 0.00 0 -ATOM 163 H2 1 1 33.495 27.912 5.582 0.00 0.00 0 -ATOM 164 H2 1 1 33.495 22.330 11.165 0.00 0.00 0 -ATOM 165 H2 1 1 33.495 27.912 16.747 0.00 0.00 0 -ATOM 166 H2 1 1 33.495 22.330 22.330 0.00 0.00 0 -ATOM 167 H2 1 1 33.495 27.912 27.912 0.00 0.00 0 -ATOM 168 H2 1 1 33.495 22.330 33.495 0.00 0.00 0 -ATOM 169 H2 1 1 33.495 33.495 0.000 0.00 0.00 0 -ATOM 170 H2 1 1 33.495 33.495 11.165 0.00 0.00 0 -ATOM 171 H2 1 1 33.495 33.495 22.330 0.00 0.00 0 -ATOM 172 H2 1 1 33.495 33.495 33.495 0.00 0.00 0 -END diff --git a/tools/i-pi/examples/tutorial/tutorial-3/tutorial-3_npt.xml b/tools/i-pi/examples/tutorial/tutorial-3/tutorial-3_npt.xml deleted file mode 100755 index 2392797e01..0000000000 --- a/tools/i-pi/examples/tutorial/tutorial-3/tutorial-3_npt.xml +++ /dev/null @@ -1,31 +0,0 @@ - - - tutorial-3_RESTART - - - [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, potential{kelvin}, kinetic_cv{kelvin}, pressure_cv{megapascal}, volume ] - positions{angstrom} - - - ??? - - -
localhost
- 31415 - - - - - - ??? - - ??? - - - ??? - - ??? - 25 - 0 - - diff --git a/tools/i-pi/examples/tutorial/tutorial-3/tutorial-3_nvt.xml b/tools/i-pi/examples/tutorial/tutorial-3/tutorial-3_nvt.xml deleted file mode 100755 index 7a333be0f1..0000000000 --- a/tools/i-pi/examples/tutorial/tutorial-3/tutorial-3_nvt.xml +++ /dev/null @@ -1,25 +0,0 @@ - - - our_ref.pdb - ??? - - - [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, potential{kelvin}, kinetic_cv{kelvin}, pressure_cv{megapascal} ] - positions{angstrom} - - - ??? - - -
localhost
- 31415 - - - - - ??? - - ??? - 25 - - diff --git a/tools/i-pi/i-pi b/tools/i-pi/i-pi deleted file mode 100755 index fa6a1ae623..0000000000 --- a/tools/i-pi/i-pi +++ /dev/null @@ -1,60 +0,0 @@ -#!/usr/bin/python - -"""Main script from which the simulation is run. - -Deals with creation of the simulation object, reading the input file and -initialising the system. - -Run using: - i-pi input_file.xml - -Where 'input_file.xml' should be replaced by the name of the xml input file from -which the system data will be read. For a description of how the input file -should be formatted, see the reference manual. - -Functions: - main: Runs the simulation. -""" - -import sys -from ipi.engine import simulation -from ipi.inputs.simulation import InputSimulation -from ipi.utils.io.io_xml import * -from ipi.utils.messages import banner, help, verbosity - -def main(file_name): - """Runs the simulation. - - Will run automatically when the module is used as a script. - """ - - ifile = open(file_name,"r") - xmlrestart = xml_parse_file(ifile) # Parses the file. - ifile.close() - - simrestart = InputSimulation() - # Checks the input and partitions it appropriately. - simrestart.parse(xmlrestart.fields[0][1]) - # Here we must do this manually; from here on everything should be automated by the messages classes - if simrestart.verbosity.fetch() != "quiet" : - banner() - print " # i-pi starting from input file: ", file_name - if simrestart.verbosity.fetch() != "quiet" and simrestart.verbosity.fetch() != "low" : - print " --- begin input file content --- " - ifile = open(file_name,"r") - for line in ifile.readlines(): - print line, - ifile.close() - print " --- end input file content --- " - - simul = simrestart.fetch() # Creates the appropriate simulation object. - simul.run() - - del simul - -#This is what is run if the file is run as a script. -if __name__ == '__main__': - if (len(sys.argv) != 2): - help() - else: - main(sys.argv[1]) diff --git a/tools/i-pi/ipi/README b/tools/i-pi/ipi/README deleted file mode 100644 index a775b2066e..0000000000 --- a/tools/i-pi/ipi/README +++ /dev/null @@ -1,14 +0,0 @@ - -- Source code directory -- - - * This is the main source directory. - - * Files: - - i-pi: Runs the simulation. - - * Directories: - - engine: Holds the modules containing the objects used during the - simulation. - - interfaces: Holds the modules containing the socket interface code. - - utils: Holds the modules containing utility functions. - - inputs: Holds the modules that deals with reading the input and the - restart mechanism. diff --git a/tools/i-pi/ipi/__init__.py b/tools/i-pi/ipi/__init__.py deleted file mode 100644 index 0ed5b4dbf5..0000000000 --- a/tools/i-pi/ipi/__init__.py +++ /dev/null @@ -1 +0,0 @@ -__all__ = ["engine", "inputs", "interfaces", "utils"] diff --git a/tools/i-pi/ipi/engine/README b/tools/i-pi/ipi/engine/README deleted file mode 100644 index 0ce3661b35..0000000000 --- a/tools/i-pi/ipi/engine/README +++ /dev/null @@ -1,18 +0,0 @@ - -- Engine code directory -- - - * This is the directory containing all the major class definitions. - - * Files: - - atoms.py: Deals with classical simulations. - - barostats.py: Deals with constant pressure simulations. - - beads.py: Deals with quantum simulations. - - cell.py: Deals with the simulation box. - - ensembles.py: Deals with the different ensembles. - - forces.py: Deals with creating the jobs to send to the driver code. - - initializer.py: Deals with initialization of the simulation. - - normalmodes.py: Deals with the normal mode transformations. - - outputs.py: Deals with the output files. - - properties.py: Deals with calculating all the output properties. - - simulation.py: Deals with all the top level information, such as - input/output. - - thermostats.py: Deals with constant temperature simulations. diff --git a/tools/i-pi/ipi/engine/__init__.py b/tools/i-pi/ipi/engine/__init__.py deleted file mode 100644 index 609556a5e0..0000000000 --- a/tools/i-pi/ipi/engine/__init__.py +++ /dev/null @@ -1,3 +0,0 @@ -__all__ = ["atoms", "cell", "simulation", "forces", "ensembles", "properties", - "thermostats", "barostats", "beads", "outputs", "normalmodes", - "initializer" ] diff --git a/tools/i-pi/ipi/engine/atoms.py b/tools/i-pi/ipi/engine/atoms.py deleted file mode 100644 index 9e6e2752f6..0000000000 --- a/tools/i-pi/ipi/engine/atoms.py +++ /dev/null @@ -1,269 +0,0 @@ -"""Contains the classes which deal with the atoms. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Used for holding information about the atoms, including their positions, masses -momenta and kinetic energy. Has separate classes for accessing the global -arrays of atoms and for individual atoms. - -Classes: - Atom: Class with methods dealing with individual atoms. - Atoms: Class with methods dealing with all the atoms. -""" - -__all__ = ['Atoms', 'Atom'] - -import numpy as np -from ipi.utils.depend import * -from ipi.utils import units - -class Atom(dobject): - """Represent an atom, with position, velocity, mass and related properties. - - This is actually only an interface to the Atoms class, i.e. only stores - views of the large arrays which contain all the coordinates. - - Attributes: - kin: The kinetic energy of the atom. - kstress: The contribution of the atom to the kinetic stress tensor. - - Depend objects: - p: The three components of the momentum of the atom. - q: The three components of the position of the atom. - m: The mass of the atom. - name: The name of the atom. - m3: An array of 3 elements with each element being the mass of the atom. - Used when each degree of freedom needs to be divided by the mass. - """ - - def __init__(self, system, index): - """Initializes Atom. - - Args: - system: An Atoms object containing the required atom. - index: An integer giving the index of the required atom in the atoms - list. Note that indices start from 0. - """ - - dset(self,"p",system.p[3*index:3*index+3]) - dset(self,"q",system.q[3*index:3*index+3]) - dset(self,"m",system.m[index:index+1]) - dset(self,"name",system.names[index:index+1]) - dset(self,"m3",system.m3[3*index:3*index+3]) - - @property - def kin(self): - """Calculates the contribution of the atom to the kinetic energy.""" - - return np.dot(self.p,self.p)/(2.0*self.m) - - @property - def kstress(self): - """Calculates the contribution of the atom to the kinetic stress - tensor. - """ - - p = depstrip(self.p) - ks = numpy.zeros((3,3),float) - for i in range(3): - for j in range(i,3): - ks[i,j] = p[i]*p[j] - return ks/self.m - - -class Atoms(dobject): - """Storage for the atoms' positions, masses and velocities. - - Everything is stored as 3*n sized contiguous arrays, - and a convenience-access is provided through a list of Atom objects. - - Attributes: - natoms: The number of atoms. - - Depend objects: - p: An array giving the components of the atom positions. - q: An array giving the components of the atom momenta. - m: An array giving the atom masses. - names: An array giving the atom names. - m3: An array of 3*n elements where each element of m has been copied - three times. Used when each degree of freedom needs to be divided - by the mass. - M: The total mass of all the atoms. - kin: The total kinetic energy of the atoms. Depends on p and m3. - kstress: The contribution of the atoms to the kinetic stress tensor. - Depends on px, py, pz and m. - qx: An array giving the x components of the positions. - qy: An array giving the y components of the positions. - qz: An array giving the z components of the positions. - px: An array giving the x components of the momenta. - py: An array giving the y components of the momenta. - pz: An array giving the z components of the momenta. - """ - - - def __init__(self, natoms, _prebind=None): - """Initializes Atoms. - - Each replica and the centroid coordinate are all held as Atoms objects, - and so slices of the global position and momentum arrays must be used in - the initialization so that they always agree with each other. - - Args: - natoms: An integer giving the number of atoms. - _prebind: An optional tuple of four elements; a depend_array of length - 3*natoms for the positions, another for the momenta, a depend_array - of length natoms for the masses and another for the names. - """ - - self.natoms = natoms - - if _prebind is None: - dset(self,"q",depend_array(name="q",value=np.zeros(3*natoms, float))) - dset(self,"p",depend_array(name="p",value=np.zeros(3*natoms, float))) - dset(self,"m",depend_array(name="m",value=np.zeros(natoms, float))) - dset(self,"names", - depend_array(name="names",value=np.zeros(natoms, np.dtype('|S6')))) - else: - dset(self,"q",_prebind[0]) - dset(self,"p",_prebind[1]) - dset(self,"m",_prebind[2]) - dset(self,"names",_prebind[3]) - - self.px = self.p[0:3*natoms:3] - self.py = self.p[1:3*natoms:3] - self.pz = self.p[2:3*natoms:3] - self.qx = self.q[0:3*natoms:3] - self.qy = self.q[1:3*natoms:3] - self.qz = self.q[2:3*natoms:3] - - dset(self,"m3", - depend_array(name="m3",value=np.zeros(3*natoms, float),func=self.mtom3, - dependencies=[dget(self,"m")])) - - dset(self,"M", - depend_value(name="M",func=self.get_msum, - dependencies=[dget(self,"m")]) ) - dset(self,"kin", - depend_value(name="kin",func=self.get_kin, - dependencies=[dget(self,"p"),dget(self,"m3")]) ) - dset(self,"kstress", - depend_value(name="kstress",func=self.get_kstress, - dependencies=[dget(self,"px"),dget(self,"py"),dget(self,"pz"),dget(self,"m")]) ) - - def copy(self): - """Creates a new Atoms object. - - Returns: - An Atoms object with the same q, p, m and names arrays as the original. - """ - - newat = Atoms(self.natoms) - newat.q[:] = self.q - newat.p[:] = self.p - newat.m[:] = self.m - newat.names[:] = self.names - return newat - - def __len__(self): - """Length function. - - This is called whenever the standard function len(atoms) is used. - - Returns: - The number of atoms. - """ - - return self.natoms - - def __getitem__(self,index): - """Overwrites standard getting function. - - This is called whenever the standard function atoms[index] is used. - Returns an Atom object with the appropriate position and momenta arrays. - Note that they are dynamically generated each time an Atom needs to be - accessed, as this reduces the number of depend objects that need to be - held at any one time. - - Args: - index: The index of the atom to be accessed. - - Returns: - The atom given by the index. - """ - - return Atom(self,index) - - def __setitem__(self,index,value): - """Overwrites standard setting function. - - This is called whenever the standard function atoms[index]=value is used. - Changes the position and momenta of the appropriate slice of the global - position and momentum arrays to those given by value. - Note that they are dynamically generated each time an Atom needs to be - accessed, as this reduces the number of depend objects that need to be - held at any one time. - - Args: - index: The atom to be changed. - value: The Atom object that holds the new values. - """ - - pat = Atom(self,index) - pat.p = value.p - pat.q = value.q - pat.m = value.m - pat.name = value.name - - def get_msum(self): - """Calculates the total mass.""" - - return self.m.sum() - - def mtom3(self): - """Returns a 3*n mass array. - - Returns: - An array of 3*n elements where each element of m has been copied - three times. Used when each degree of freedom needs to be divided - by the mass. - """ - - m3 = np.zeros(3*self.natoms,float) - m3[0:3*self.natoms:3] = self.m - m3[1:3*self.natoms:3] = m3[0:3*self.natoms:3] - m3[2:3*self.natoms:3] = m3[0:3*self.natoms:3] - return m3 - - def get_kin(self): - """Calculates the total kinetic energy of the system.""" - - p = depstrip(self.p) - return 0.5*np.dot(p,p/depstrip(self.m3)) - - def get_kstress(self): - """Calculates the total contribution of the atoms to the kinetic stress - tensor -- not volume-scaled - """ - - ks = np.zeros((3,3),float) - ks[0,0] = np.dot(self.px,self.px/self.m) - ks[1,1] = np.dot(self.py,self.py/self.m) - ks[2,2] = np.dot(self.pz,self.pz/self.m) - ks[0,1] = np.dot(self.px,self.py/self.m) - ks[0,2] = np.dot(self.px,self.pz/self.m) - ks[1,2] = np.dot(self.py,self.pz/self.m) - return ks diff --git a/tools/i-pi/ipi/engine/barostats.py b/tools/i-pi/ipi/engine/barostats.py deleted file mode 100644 index b65e62746c..0000000000 --- a/tools/i-pi/ipi/engine/barostats.py +++ /dev/null @@ -1,450 +0,0 @@ -"""Contains the classes that deal with constant pressure dynamics. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Contains the algorithms which propagate the position and momenta steps in the -constant pressure ensemble. Holds the properties directly related to -these ensembles, such as the internal and external pressure and stress. - -Classes: - Barostat: Base barostat class with the generic methods and attributes. - BaroBZP: Generates dynamics with a stochastic barostat -- see - Ceriotti, More, Manolopoulos, Comp. Phys. Comm. 2013 for - implementation details. -""" - -# NB: this file also contains a 'BaroMHT' class, that follows more closely the -# Martyna, Hughes, Tuckerman implementation of a PIMD barostat. However it is so -# close to the BZP implementation that we disabled it for the sake of simplicity -# BaroMHT: Generates dynamics according to the method of G. Martyna, A. -# Hughes and M. Tuckerman, J. Chem. Phys., 110, 3275. - -__all__ = ['Barostat', 'BaroBZP'] - -import numpy as np -from ipi.utils.depend import * -from ipi.utils.units import * -from ipi.utils.mathtools import eigensystem_ut3x3, invert_ut3x3, exp_ut3x3, det_ut3x3 -from ipi.inputs.thermostats import InputThermo -from ipi.engine.thermostats import Thermostat - -class Barostat(dobject): - """Base barostat class. - - Gives the standard methods and attributes needed in all the barostat classes. - - Attributes: - beads: A beads object giving the atoms positions - cell: A cell object giving the system box. - forces: A forces object giving the virial and the forces acting on - each bead. - nm: An object to do the normal mode transformation. - thermostat: A thermostat coupled to the barostat degrees of freedom. - mdof: The number of atomic degrees of freedom - - Depend objects: - dt: The time step used in the algorithms. Depends on the simulation dt. - temp: The (classical) simulation temperature. Higher than the physical - temperature by a factor of the number of beads. - tau: The timescale associated with the piston - pext: The external pressure - ebaro: The conserved quantity associated with the barostat. - pot: The potential energy associated with the barostat. - kstress: The system kinetic stress tensor. - stress: The system stress tensor. - press: The system pressure. - """ - - def __init__(self, dt=None, temp=None, pext=None, tau=None, ebaro=None, thermostat=None): - """Initializes base barostat class. - - Note that the external stress and the external pressure are synchronized. - This makes most sense going from the stress to the pressure, but if you - must go in the other direction the stress is assumed to be isotropic. - - Args: - dt: Optional float giving the time step for the algorithms. Defaults - to the simulation dt. - temp: Optional float giving the temperature for the thermostat. - Defaults to the simulation temp. - pext: Optional float giving the external pressure. - tau: Optional float giving the time scale associated with the barostat. - ebaro: Optional float giving the conserved quantity already stored - in the barostat initially. Used on restart. - thermostat: The thermostat connected to the barostat degree of freedom. - """ - - dset(self,"dt",depend_value(name='dt')) - if not dt is None: - self.dt = dt - else: self.dt = 1.0 - - dset(self, "temp", depend_value(name="temp")) - if not temp is None: - self.temp = temp - else: self.temp = 1.0 - - dset(self,"tau",depend_value(name='tau')) - if not tau is None: - self.tau = tau - else: self.tau = 1.0 - - dset(self,"pext",depend_value(name='pext')) - if not pext is None: - self.pext = pext - else: self.pext = 0.0 - - dset(self,"ebaro",depend_value(name='ebaro')) - if not ebaro is None: - self.ebaro = ebaro - else: self.ebaro = 0.0 - - if thermostat is None: - thermostat = Thermostat() - self.thermostat = thermostat - - # pipes timestep and temperature to the thermostat - deppipe(self,"dt", self.thermostat, "dt") - deppipe(self, "temp", self.thermostat,"temp") - - - def bind(self, beads, nm, cell, forces, prng=None, fixdof=None): - """Binds beads, cell and forces to the barostat. - - This takes a beads object, a cell object and a forcefield object and - makes them members of the barostat. It also then creates the objects that - will hold the data needed in the barostat algorithms and the dependency - network. - - Args: - beads: The beads object from which the bead positions are taken. - nm: The normal modes propagator object - cell: The cell object from which the system box is taken. - forces: The forcefield object from which the force and virial are - taken. - prng: The parent PRNG to bind the thermostat to - fixdof: The number of blocked degrees of freedom. - """ - - self.beads = beads - self.cell = cell - self.forces = forces - self.nm = nm - - dset(self,"pot", - depend_value(name='pot', func=self.get_pot, - dependencies=[ dget(cell,"V"), dget(self,"pext") ])) - dset(self,"kstress", - depend_value(name='kstress', func=self.get_kstress, - dependencies=[ dget(beads,"q"), dget(beads,"qc"), dget(beads,"pc"), dget(forces,"f") ])) - dset(self,"stress", - depend_value(name='stress', func=self.get_stress, - dependencies=[ dget(self,"kstress"), dget(cell,"V"), dget(forces,"vir") ])) - dset(self,"press", - depend_value(name='press', func=self.get_press, - dependencies=[ dget(self,"stress") ])) - - if fixdof is None: - self.mdof = float(self.beads.natoms)*3.0 - else: - self.mdof = float(self.beads.natoms)*3.0 - float(fixdof) - - def get_pot(self): - """Calculates the elastic strain energy of the cell.""" - - # NOTE: since there are nbeads replicas of the unit cell, the enthalpy contains a nbeads factor - return self.cell.V*self.pext*self.beads.nbeads - - def get_kstress(self): - """Calculates the quantum centroid virial kinetic stress tensor - estimator. - """ - - kst = np.zeros((3,3),float) - q = depstrip(self.beads.q) - qc = depstrip(self.beads.qc) - pc = depstrip(self.beads.pc) - m = depstrip(self.beads.m) - na3 = 3*self.beads.natoms - fall = depstrip(self.forces.f) - - for b in range(self.beads.nbeads): - for i in range(3): - for j in range(i,3): - kst[i,j] -= np.dot(q[b,i:na3:3] - qc[i:na3:3], - fall[b,j:na3:3]) - - # NOTE: In order to have a well-defined conserved quantity, the Nf kT term in the - # diagonal stress estimator must be taken from the centroid kinetic energy. - for i in range(3): - kst[i,i] += np.dot(pc[i:na3:3],pc[i:na3:3]/m) *self.beads.nbeads - - return kst - - def get_stress(self): - """Calculates the internal stress tensor.""" - - return (self.kstress + self.forces.vir)/self.cell.V - - def get_press(self): - """Calculates the internal pressure.""" - - return np.trace(self.stress)/3.0 - - def pstep(self): - """Dummy momenta propagator step.""" - - pass - - def qcstep(self): - """Dummy centroid position propagator step.""" - - pass - - -class BaroBZP(Barostat): - """Bussi-Zykova-Parrinello barostat class. - - Just extends the standard class adding finite-dt propagators for the barostat - velocities, positions, piston. - - Depend objects: - p: The momentum associated with the volume degree of freedom. - m: The mass associated with the volume degree of freedom. - """ - - def __init__(self, dt=None, temp=None, pext=None, tau=None, ebaro=None, thermostat=None, p=None): - """Initializes BZP barostat. - - Args: - dt: Optional float giving the time step for the algorithms. Defaults - to the simulation dt. - temp: Optional float giving the temperature for the thermostat. - Defaults to the simulation temp. - pext: Optional float giving the external pressure. - tau: Optional float giving the time scale associated with the barostat. - ebaro: Optional float giving the conserved quantity already stored - in the barostat initially. Used on restart. - thermostat: The thermostat connected to the barostat degree of freedom. - p: Optional initial volume conjugate momentum. Defaults to 0. - """ - - - super(BaroBZP, self).__init__(dt, temp, pext, tau, ebaro, thermostat) - - dset(self,"p", depend_array(name='p', value=np.atleast_1d(0.0))) - - if not p is None: - self.p = np.asarray([p]) - else: - self.p = 0.0 - - def bind(self, beads, nm, cell, forces, prng=None, fixdof=None): - """Binds beads, cell and forces to the barostat. - - This takes a beads object, a cell object and a forcefield object and - makes them members of the barostat. It also then creates the objects that - will hold the data needed in the barostat algorithms and the dependency - network. - - Args: - beads: The beads object from which the bead positions are taken. - nm: The normal modes propagator object - cell: The cell object from which the system box is taken. - forces: The forcefield object from which the force and virial are - taken. - prng: The parent PRNG to bind the thermostat to - fixdof: The number of blocked degrees of freedom. - """ - - super(BaroBZP, self).bind(beads, nm, cell, forces, prng, fixdof) - - # obtain the thermostat mass from the given time constant - # note that the barostat temperature is nbeads times the physical T - dset(self,"m", depend_array(name='m', value=np.atleast_1d(0.0), - func=(lambda:np.asarray([self.tau**2*3*self.beads.natoms*Constants.kb*self.temp])), - dependencies=[ dget(self,"tau"), dget(self,"temp") ] )) - - # binds the thermostat to the piston degrees of freedom - self.thermostat.bind(pm=[ self.p, self.m ], prng=prng) - - dset(self,"kin",depend_value(name='kin', - func=(lambda:0.5*self.p[0]**2/self.m[0]), - dependencies= [dget(self,"p"), dget(self,"m")] ) ) - - # the barostat energy must be computed from bits & pieces (overwrite the default) - dset(self, "ebaro", depend_value(name='ebaro', func=self.get_ebaro, - dependencies=[ dget(self, "kin"), dget(self, "pot"), - dget(self.cell, "V"), dget(self, "temp"), - dget(self.thermostat,"ethermo")] )) - - def get_ebaro(self): - """Calculates the barostat conserved quantity.""" - - return self.thermostat.ethermo + self.kin + self.pot - np.log(self.cell.V)*Constants.kb*self.temp - - - def pstep(self): - """Propagates the momenta for half a time step.""" - - dthalf = self.dt*0.5 - dthalf2 = dthalf**2 - dthalf3 = dthalf**3/3.0 - - # This differs from the BZP thermostat in that it uses just one kT in the propagator. - # This leads to an ensemble equaivalent to Martyna-Hughes-Tuckermann for both fixed and moving COM - # Anyway, it is a small correction so whatever. - self.p += dthalf*3.0*( self.cell.V* ( self.press - self.beads.nbeads*self.pext ) + - Constants.kb*self.temp ) - - fc = np.sum(depstrip(self.forces.f),0)/self.beads.nbeads - m = depstrip(self.beads.m3)[0] - pc = depstrip(self.beads.pc) - - # I am not 100% sure, but these higher-order terms come from integrating the pressure virial term, - # so they should need to be multiplied by nbeads to be consistent with the equations of motion in the PI context - # again, these are tiny tiny terms so whatever. - self.p += (dthalf2*np.dot(pc,fc/m) + dthalf3*np.dot(fc,fc/m)) * self.beads.nbeads - - self.beads.p += depstrip(self.forces.f)*dthalf - - def qcstep(self): - """Propagates the centroid position and momentum and the volume.""" - - v = self.p[0]/self.m[0] - expq, expp = (np.exp(v*self.dt), np.exp(-v*self.dt)) - - m = depstrip(self.beads.m3)[0] - - self.nm.qnm[0,:] *= expq - self.nm.qnm[0,:] += ((expq-expp)/(2.0*v))* (depstrip(self.nm.pnm)[0,:]/m) - self.nm.pnm[0,:] *= expp - - self.cell.h *= expq - - -class BaroMHT(Barostat): - """Martyna-Hughes-Tuckerman barostat class. - - Just extends the standard class adding finite-dt propagators for the barostat - velocities, positions, piston. - - Depend objects: - p: The momentum associated with the volume degree of freedom. - m: The mass associated with the volume degree of freedom. - """ - - def __init__(self, dt=None, temp=None, pext=None, tau=None, ebaro=None, thermostat=None, p=None): - """Initializes MHT barostat. - - Args: - dt: Optional float giving the time step for the algorithms. Defaults - to the simulation dt. - temp: Optional float giving the temperature for the thermostat. - Defaults to the simulation temp. - pext: Optional float giving the external pressure. - tau: Optional float giving the time scale associated with the barostat. - ebaro: Optional float giving the conserved quantity already stored - in the barostat initially. Used on restart. - thermostat: The thermostat connected to the barostat degree of freedom. - p: Optional initial volume conjugate momentum. Defaults to 0. - """ - - super(BaroMHT, self).__init__(dt, temp, pext, tau, ebaro, thermostat) - - dset(self,"p", depend_array(name='p', value=np.atleast_1d(0.0))) - - if not p is None: - self.p = np.asarray([p]) - else: - self.p = 0.0 - - def bind(self, beads, nm, cell, forces, prng=None, fixdof=None): - """Binds beads, cell and forces to the barostat. - - This takes a beads object, a cell object and a forcefield object and - makes them members of the barostat. It also then creates the objects that - will hold the data needed in the barostat algorithms and the dependency - network. - - Args: - beads: The beads object from which the bead positions are taken. - nm: The normal modes propagator object - cell: The cell object from which the system box is taken. - forces: The forcefield object from which the force and virial are - taken. - prng: The parent PRNG to bind the thermostat to - fixdof: The number of blocked degrees of freedom. - """ - - super(BaroMHT, self).bind(beads, nm, cell, forces, prng, fixdof) - - # obtain the thermostat mass from the given time constant - # note that the barostat temperature is nbeads times the physical T - dset(self,"m", depend_array(name='m', value=np.atleast_1d(0.0), - func=(lambda:np.asarray([self.tau**2*3*self.beads.natoms*Constants.kb*self.temp])), - dependencies=[ dget(self,"tau"), dget(self,"temp") ] )) - - # binds the thermostat to the piston degrees of freedom - self.thermostat.bind(pm=[ self.p, self.m ], prng=prng) - - dset(self,"kin",depend_value(name='kin', - func=(lambda:0.5*self.p[0]**2/self.m[0]), - dependencies=[dget(self,"p"), dget(self,"m")] ) ) - - # the barostat energy must be computed from bits & pieces (overwrite the default) - dset(self, "ebaro", depend_value(name='ebaro', func=self.get_ebaro, - dependencies=[ dget(self, "kin"), dget(self, "pot"), - dget(self.cell, "V"), dget(self, "temp"), - dget(self.thermostat,"ethermo")])) - - def get_ebaro(self): - """Calculates the barostat conserved quantity.""" - - return self.thermostat.ethermo + self.kin + self.pot - - def pstep(self): - """Propagates the momenta for half a time step.""" - - dthalf = self.dt*0.5 - dthalf2 = dthalf**2 - dthalf3 = dthalf**3/3.0 - - fc = np.sum(depstrip(self.forces.f),0)/float(self.beads.nbeads) - m = depstrip(self.beads.m3)[0] - pc = depstrip(self.beads.pc) - - self.p += dthalf*3.0*( self.cell.V* ( self.press - self.beads.nbeads*self.pext ) + - float(self.beads.nbeads)/self.mdof*np.dot(pc,pc/m) ) - - self.beads.p += depstrip(self.forces.f)*dthalf - - def qcstep(self): - """Propagates the centroid position and momentum and the volume.""" - - v = self.p[0]/self.m[0] - adof = (1 + 3.0/self.mdof) - expq, expp = (np.exp(v*self.dt), np.exp( -v*self.dt * adof ) ) - - m = depstrip(self.beads.m3)[0] - - self.nm.qnm[0,:] *= expq - self.nm.qnm[0,:] += ((expq-expp)/(v*(1+adof)) * - (depstrip(self.nm.pnm)[0,:])/m) - self.nm.pnm[0,:] *= expp - - self.cell.h *= expq diff --git a/tools/i-pi/ipi/engine/beads.py b/tools/i-pi/ipi/engine/beads.py deleted file mode 100644 index 1a20574522..0000000000 --- a/tools/i-pi/ipi/engine/beads.py +++ /dev/null @@ -1,323 +0,0 @@ -"""Contains the classes which deal with all the beads. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Used for holding information about the beads, including their positions, masses -momenta and kinetic energy. Has different objects for the position and normal -mode representations, and has a special centroid atoms object for when the -centroid coordinate is required. - -Classes: - Beads: Class with methods dealing with all the beads. -""" - -__all__ = ['Beads'] - -import numpy as np -from ipi.utils.depend import * -from ipi.engine.atoms import Atoms -from ipi.utils import units - -class Beads(dobject): - """Storage for the beads positions and velocities. - - Everything is stored as (nbeads,3*natoms) sized contiguous arrays, - and a convenience-access to each replica of the system is provided through a - list of Atoms objects. Contains arrays of both the normal mode representation - and the position representation, and various sized arrays for the atom - labels and masses. Also contains the potential and force between - neighbouring replicas. - - Attributes: - natoms: The number of atoms. - nbeads: The number of beads. - _blist: A list of Atoms objects for each replica of the system. Each - replica is assumed to have the same mass and atom label. - centroid: An atoms object giving the centroid coordinate of the beads. - - Depend objects: - names: An array giving the atom names. - m: An array giving the atom masses. - m3: An array giving the mass associated with each degree of freedom. - sm3: An array giving the square root of m3. - q: An array giving all the bead positions. - p: An array giving all the bead momenta. - qc: An array giving the centroid positions. Depends on qnm. - pc: An array giving the centroid momenta. Depends on pnm. - vpath: The spring potential between the beads, divided by omegan**2. - Depends on q. - fpath: The spring force between the beads, divided by omegan**2. - Depends on q. - kins: A list of the kinetic energy of each replica. - kin: The total kinetic energy of the system. Note that this is not the - same as the estimate of the kinetic energy of the system, which is - contained in the properties module. - kstress: The total kinetic stress tensor for the system. - rg: An array giving the radius of gyration of each atom. - """ - - def __init__(self, natoms, nbeads): - """Initializes Beads. - - Args: - natoms: Number of atoms. - nbeads: Number of beads. - """ - - self.resize(natoms, nbeads) - - def resize(self, natoms, nbeads): - """Creates all the data arrays needed in the simulation. - - Effectively initializes the whole Beads object, according to the - specified number of atoms and beads. Is also used, as the name suggests, - to resize the data to a new number of beads when this is necessary, for - example in initialization from a simulation with a different number of - beads. - - Also creates, or recreates, the dependency network, as this requires - the data arrays to be created for it to work. - - Args: - natoms: The number of atoms. - nbeads: The number of beads. - """ - - self.natoms = natoms - self.nbeads = nbeads - - dset(self,"names", - depend_array(name="names",value=np.zeros(natoms, np.dtype('|S6'))) ) - - # atom masses, and mass-related arrays - dset(self,"m",depend_array(name="m",value=np.zeros(natoms, float)) ) # this is the prototype mass array (just one independent of bead n) - dset(self,"m3", - depend_array(name="m3",value=np.zeros((nbeads,3*natoms), float), # this is m conveniently replicated to be (nb,3*nat) - func=self.mtom3, dependencies=[dget(self,"m")])) - dset(self,"sm3", - depend_array(name="sm3",value=np.zeros((nbeads,3*natoms), float), # this is just the square root of m3 - func=self.m3tosm3, dependencies=[dget(self,"m3")])) - - # positions and momenta. bead representation, base storage used everywhere - dset(self,"q", - depend_array(name="q",value=np.zeros((nbeads,3*natoms), float)) ) - dset(self,"p", - depend_array(name="p",value=np.zeros((nbeads,3*natoms), float)) ) - - # position and momentum of the centroid - dset(self,"qc", - depend_array(name="qc",value=np.zeros(3*natoms, float), - func=self.get_qc, dependencies=[dget(self,"q")] ) ) - dset(self,"pc", - depend_array(name="pc",value=np.zeros(3*natoms, float), - func=self.get_pc, dependencies=[dget(self,"p")] ) ) - - # create proxies to access the centroid and the individual beads as Atoms objects - self.centroid = Atoms(natoms, _prebind=(self.qc, self.pc, self.m, self.names)) - self._blist = [Atoms(natoms, _prebind=( self.q[i,:], self.p[i,:], self.m, self.names )) for i in range(nbeads) ] - - # path springs potential and force - dset(self,"vpath", - depend_value(name="vpath", func=self.get_vpath, - dependencies=[dget(self,"q")])) - dset(self,"fpath", - depend_array(name="fpath", value=np.zeros((nbeads,3*natoms), float), - func=self.get_fpath, dependencies=[dget(self,"q")])) - - # kinetic energies of thhe beads, and total (classical) kinetic stress tensor - dset(self,"kins", - depend_array(name="kins",value=np.zeros(nbeads, float), - func=self.kin_gather, - dependencies=[dget(b,"kin") for b in self._blist])) - dset(self,"kin", - depend_value(name="kin", func=self.get_kin, - dependencies=[dget(self,"kins")])) - dset(self,"kstress", - depend_array(name="kstress",value=np.zeros((3,3), float), - func=self.get_kstress, - dependencies=[dget(b,"kstress") for b in self._blist])) - - def copy(self): - """Creates a new beads object from the original. - - Returns: - A Beads object with the same q, p, m and names arrays as the original. - """ - - newbd = Beads(self.natoms, self.nbeads) - newbd.q[:] = self.q - newbd.p[:] = self.p - newbd.m[:] = self.m - newbd.names[:] = self.names - return newbd - - - def m3tosm3(self): - """Takes the mass array and returns the square rooted mass array.""" - - return np.sqrt(depstrip(self.m3)) - - def mtom3(self): - """Takes the mass array for each bead and returns one with an element - for each degree of freedom. - - Returns: - An array of size (nbeads,3*natoms), with each element corresponding - to the mass associated with the appropriate degree of freedom in q. - """ - - m3 = np.zeros((self.nbeads,3*self.natoms),float) - m3[:,0:3*self.natoms:3] = self.m - m3[:,1:3*self.natoms:3] = m3[:,0:3*self.natoms:3] - m3[:,2:3*self.natoms:3] = m3[:,0:3*self.natoms:3] - return m3 - - def get_qc(self): - """Gets the centroid coordinates.""" - - return np.dot(np.ones(self.nbeads,float),depstrip(self.q))/float(self.nbeads) - - def get_pc(self): - """Gets the centroid momenta.""" - - return np.dot(np.ones(self.nbeads,float),depstrip(self.p))/float(self.nbeads) - - def kin_gather(self): - """Gets the kinetic energy for all the replicas. - - Returns: - A list of the kinetic energy for each system. - """ - - return np.array([b.kin for b in self._blist]) - - def get_kin(self): - """Gets the total kinetic energy of all the replicas. - - Note that this does not correspond to the total kinetic energy estimate - for the system. - - Returns: - The sum of the kinetic energy of each replica. - """ - - return self.kins.sum() - - def get_kstress(self): - """Calculates the total kinetic stress tensor of all the replicas. - - Note that this does not correspond to the quantum kinetic stress tensor - estimate for the system. - - Returns: - The sum of the kinetic stress tensor of each replica. - """ - - ks = np.zeros((3,3),float) - for b in range(self.nbeads): - ks += self[b].kstress - return ks - - def get_vpath(self): - """Calculates the spring potential between the replicas. - - Note that this is actually the harmonic potential without being - multiplied by the factor omegan**2, which is only available in the - ensemble as the temperature is required to calculate it. - """ - - epath = 0.0 - q = depstrip(self.q) - m = depstrip(self.m3)[0] - for b in range(self.nbeads): - if b > 0: - dq = q[b,:] - q[b-1,:] - else: - dq = q[b,:] - q[self.nbeads-1,:] - epath += np.dot(dq, m*dq) - return epath*0.5 - - def get_fpath(self): - """Calculates the spring force between the replicas. - - Note that this is actually the harmonic force without being - multiplied by the factor omegan**2, which is only available in the - ensemble as the temperature is required to calculate it. - """ - - nbeads = self.nbeads - natoms = self.natoms - f = np.zeros((nbeads,3*natoms),float) - - q = depstrip(self.q) - m = depstrip(self.m3)[0] - for b in range(nbeads): - if b > 0: - dq = q[b,:] - q[b-1,:] - else: - dq = q[b,:] - q[self.nbeads-1,:] - dq *= m - f[b] -= dq - if b > 0: - f[b-1] += dq - else: - f[nbeads-1] += dq - return f - - # A set of functions to access individual beads as Atoms objects - def __len__(self): - """Length function. - - This is called whenever the standard function len(beads) is used. - - Returns: - The number of beads. - """ - - return self.nbeads - - def __getitem__(self,index): - """Overwrites standard getting function. - - This is called whenever the standard function beads[index] is used. - Returns an Atoms object with the appropriate position and momenta arrays. - - Args: - index: The index of the replica of the system to be accessed. - - Returns: - The replica of the system given by the index. - """ - - return self._blist[index] - - def __setitem__(self,index,value): - """Overwrites standard setting function. - - This is called whenever the standard function beads[index]=value is used. - Changes the position and momenta of the appropriate slice of the global - position and momentum arrays to those given by value. - - Args: - index: The replica of the system to be changed. - value: The Atoms object that holds the new values. - """ - - self._blist[index].p[:] = value.p - self._blist[index].q[:] = value.q - self._blist[index].m[:] = value.m - self._blist[index].names[:] = value.names diff --git a/tools/i-pi/ipi/engine/cell.py b/tools/i-pi/ipi/engine/cell.py deleted file mode 100644 index f800773a23..0000000000 --- a/tools/i-pi/ipi/engine/cell.py +++ /dev/null @@ -1,140 +0,0 @@ -"""Contains the classes which deal with the system box. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Used for implementing the minimum image convention. - -Classes: - Cell: Base cell class with the generic methods and attributes. -""" - -__all__ = ['Cell'] - -import numpy as np -from ipi.utils.depend import * -from ipi.utils.mathtools import * -from ipi.utils import units - - -class Cell(dobject): - """Base class to represent the simulation cell in a periodic system. - - This class has the base attributes required for either flexible or - isotropic cell dynamics. Uses an upper triangular lattice vector matrix to - represent the cell. - - Depend objects: - h: An array giving the lattice vector matrix. - ih: An array giving the inverse of the lattice vector matrix. - V: The volume of the cell. - """ - - def __init__(self, h=None): - """Initializes base cell class. - - Args: - h: Optional array giving the initial lattice vector matrix. The - reference cell matrix is set equal to this. Must be an upper - triangular 3*3 matrix. Defaults to a 3*3 zeroes matrix. - """ - - if h is None: - #h = np.identity(3,float) - h = np.zeros((3,3), float) - dset(self,"h",depend_array(name = 'h', value = h) ) - - dset(self,"ih", - depend_array(name = "ih", value = np.zeros((3,3),float), - func=self.get_ih, dependencies=[dget(self,"h")]) ) - dset(self,"V", - depend_value(name = 'V', func=self.get_volume, - dependencies=[dget(self,"h")]) ) - - def get_ih(self): - """Inverts the lattice vector matrix.""" - - return invert_ut3x3(self.h) - - def get_volume(self): - """Calculates the volume of the system box.""" - - return det_ut3x3(self.h) - - def apply_pbc(self, atom): - """Uses the minimum image convention to return a particle to the - unit cell. - - Args: - atom: An Atom object. - - Returns: - An array giving the position of the image that is inside the - system box. - """ - - s = np.dot(self.ih,atom.q) - - - for i in range(3): - s[i] = s[i] - round(s[i]) - - return np.dot(self.h,s) - - def array_pbc(self, pos): - """Uses the minimum image convention to return a list of particles to the - unit cell. - - Args: - atom: An Atom object. - - Returns: - An array giving the position of the image that is inside the - system box. - """ - - s = depstrip(pos).copy() - s.shape = (len(pos)/3,3) - - s = np.dot(depstrip(self.ih),s.T) - s = s - np.round(s) - - s = np.dot(depstrip(self.h),s).T - - pos[:] = s.reshape((len(s)*3)) - - def minimum_distance(self, atom1, atom2): - """Takes two atoms and tries to find the smallest vector between two - images. - - This is only rigorously accurate in the case of a cubic cell, - but gives the correct results as long as the cut-off radius is defined - as smaller than the smallest width between parallel faces even for - triclinic cells. - - Args: - atom1: An Atom object. - atom2: An Atom object. - - Returns: - An array giving the minimum distance between the positions of atoms - atom1 and atom2 in the minimum image convention. - """ - - s = np.dot(self.ih,atom1.q-atom2.q) - for i in range(3): - s[i] -= round(s[i]) - return np.dot(self.h, s) diff --git a/tools/i-pi/ipi/engine/ensembles.py b/tools/i-pi/ipi/engine/ensembles.py deleted file mode 100644 index 23d88e436b..0000000000 --- a/tools/i-pi/ipi/engine/ensembles.py +++ /dev/null @@ -1,565 +0,0 @@ -"""Contains the classes that deal with the different dynamics required in -different types of ensembles. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Holds the algorithms required for normal mode propagators, and the objects to -do the constant temperature and pressure algorithms. Also calculates the -appropriate conserved energy quantity for the ensemble of choice. - -Classes: - Ensemble: Base ensemble class with generic methods and attributes. - NVEEnsemble: Deals with constant energy dynamics. - NVTEnsemble: Deals with constant temperature dynamics. - NPTEnsemble: Deals with constant pressure dynamics. - ReplayEnsemble: Takes a trajectory, and simply sets the atom positions to - match it, rather than doing dynamics. In this way new properties can - be calculated on an old simulation, without having to rerun it from - scratch. -""" - -__all__ = ['Ensemble', 'NVEEnsemble', 'NVTEnsemble', 'NPTEnsemble', 'ReplayEnsemble'] - -import numpy as np -import time - -from ipi.utils.depend import * -from ipi.utils import units -from ipi.utils.softexit import softexit -from ipi.utils.io.io_xyz import read_xyz -from ipi.utils.io.io_pdb import read_pdb -from ipi.utils.io.io_xml import xml_parse_file -from ipi.utils.units import Constants, unit_to_internal -from ipi.inputs.thermostats import InputThermo -from ipi.inputs.barostats import InputBaro -from ipi.engine.thermostats import * -from ipi.engine.barostats import * - - -class Ensemble(dobject): - """Base ensemble class. - - Gives the standard methods and attributes needed in all the - ensemble classes. - - Attributes: - beads: A beads object giving the atoms positions. - cell: A cell object giving the system box. - forces: A forces object giving the virial and the forces acting on - each bead. - prng: A random number generator object. - nm: An object which does the normal modes transformation. - fixcom: A boolean which decides whether the centre of mass - motion will be constrained or not. - - Depend objects: - econs: The conserved energy quantity appropriate to the given - ensemble. Depends on the various energy terms which make it up, - which are different depending on the ensemble. - temp: The system temperature. - dt: The timestep for the algorithms. - ntemp: The simulation temperature. Will be nbeads times higher than - the system temperature as PIMD calculations are done at this - effective classical temperature. - """ - - def __init__(self, dt, temp, fixcom=False): - """Initializes Ensemble. - - Args: - dt: The timestep of the simulation algorithms. - temp: The temperature. - fixcom: An optional boolean which decides whether the centre of mass - motion will be constrained or not. Defaults to False. - """ - - dset(self, "econs", depend_value(name='econs', func=self.get_econs)) - dset(self, "temp", depend_value(name='temp', value=temp)) - dset(self, "dt", depend_value(name='dt', value=dt)) - self.fixcom = fixcom - - - def bind(self, beads, nm, cell, bforce, prng): - """Binds beads, cell, bforce and prng to the ensemble. - - This takes a beads object, a cell object, a forcefield object and a - random number generator object and makes them members of the ensemble. - It also then creates the objects that will hold the data needed in the - ensemble algorithms and the dependency network. Note that the conserved - quantity is defined in the init, but as each ensemble has a different - conserved quantity the dependencies are defined in bind. - - Args: - beads: The beads object from which the bead positions are taken. - nm: A normal modes object used to do the normal modes transformation. - cell: The cell object from which the system box is taken. - bforce: The forcefield object from which the force and virial are - taken. - prng: The random number generator object which controls random number - generation. - """ - - # store local references to the different bits of the simulation - self.beads = beads - self.cell = cell - self.forces = bforce - self.prng = prng - self.nm = nm - - # n times the temperature - dset(self,"ntemp", depend_value(name='ntemp',func=self.get_ntemp, - dependencies=[dget(self,"temp")])) - - # dependencies of the conserved quantity - dget(self,"econs").add_dependency(dget(self.beads, "kin")) - dget(self,"econs").add_dependency(dget(self.forces, "pot")) - dget(self,"econs").add_dependency(dget(self.beads, "vpath")) - - - def get_ntemp(self): - """Returns the PI simulation temperature (P times the physical T).""" - - return self.temp*self.beads.nbeads - - - def pstep(self): - """Dummy momenta propagator which does nothing.""" - - pass - - def qcstep(self): - """Dummy centroid position propagator which does nothing.""" - - pass - - def step(self): - """Dummy simulation time step which does nothing.""" - - pass - - def get_econs(self): - """Calculates the conserved energy quantity for constant energy - ensembles. - """ - - return self.beads.vpath*self.nm.omegan2 + self.nm.kin + self.forces.pot - - -class NVEEnsemble(Ensemble): - """Ensemble object for constant energy simulations. - - Has the relevant conserved quantity and normal mode propagator for the - constant energy ensemble. Note that a temperature of some kind must be - defined so that the spring potential can be calculated. - - Attributes: - ptime: The time taken in updating the velocities. - qtime: The time taken in updating the positions. - ttime: The time taken in applying the thermostat steps. - - Depend objects: - econs: Conserved energy quantity. Depends on the bead kinetic and - potential energy, and the spring potential energy. - """ - - def __init__(self, dt, temp, fixcom=False): - """Initializes NVEEnsemble. - - Args: - dt: The simulation timestep. - temp: The system temperature. - fixcom: An optional boolean which decides whether the centre of mass - motion will be constrained or not. Defaults to False. - """ - - super(NVEEnsemble,self).__init__(dt=dt,temp=temp, fixcom=fixcom) - - def rmcom(self): - """This removes the centre of mass contribution to the kinetic energy. - - Calculates the centre of mass momenta, then removes the mass weighted - contribution from each atom. If the ensemble defines a thermostat, then - the contribution to the conserved quantity due to this subtraction is - added to the thermostat heat energy, as it is assumed that the centre of - mass motion is due to the thermostat. - - If there is a choice of thermostats, the thermostat - connected to the centroid is chosen. - """ - - if (self.fixcom): - pcom = np.zeros(3,float); - - na3 = self.beads.natoms*3 - nb = self.beads.nbeads - p = depstrip(self.beads.p) - m = depstrip(self.beads.m3)[:,0:na3:3] - M = self.beads[0].M - - for i in range(3): - pcom[i] = p[:,i:na3:3].sum() - - if hasattr(self,"thermostat"): - if hasattr(self.thermostat, "_thermos"): - self.thermostat._thermos[0].ethermo += np.dot(pcom,pcom)/(2.0*M*nb) - else: - self.thermostat.ethermo += np.dot(pcom,pcom)/(2.0*M*nb) - - # subtracts COM _velocity_ - pcom *= 1.0/(nb*M) - for i in range(3): - self.beads.p[:,i:na3:3] -= m*pcom[i] - - def pstep(self): - """Velocity Verlet momenta propagator.""" - - self.beads.p += depstrip(self.forces.f)*(self.dt*0.5) - - def qcstep(self): - """Velocity Verlet centroid position propagator.""" - - self.nm.qnm[0,:] += depstrip(self.nm.pnm)[0,:]/depstrip(self.beads.m3)[0]*self.dt - - def step(self): - """Does one simulation time step.""" - - self.ptime = -time.time() - self.pstep() - self.ptime += time.time() - - self.qtime = -time.time() - self.qcstep() - - self.nm.free_qstep() - self.qtime += time.time() - - self.ptime -= time.time() - self.pstep() - self.ptime += time.time() - - self.ttime = -time.time() - self.rmcom() - self.ttime += time.time() - - -class NVTEnsemble(NVEEnsemble): - """Ensemble object for constant temperature simulations. - - Has the relevant conserved quantity and normal mode propagator for the - constant temperature ensemble. Contains a thermostat object containing the - algorithms to keep the temperature constant. - - Attributes: - thermostat: A thermostat object to keep the temperature constant. - - Depend objects: - econs: Conserved energy quantity. Depends on the bead kinetic and - potential energy, the spring potential energy and the heat - transferred to the thermostat. - """ - - def __init__(self, dt, temp, thermostat=None, fixcom=False): - """Initializes NVTEnsemble. - - Args: - dt: The simulation timestep. - temp: The system temperature. - thermostat: A thermostat object to keep the temperature constant. - Defaults to Thermostat() - fixcom: An optional boolean which decides whether the centre of mass - motion will be constrained or not. Defaults to False. - """ - - super(NVTEnsemble,self).__init__(dt=dt,temp=temp, fixcom=fixcom) - - if thermostat is None: - self.thermostat = Thermostat() - else: - self.thermostat = thermostat - - def bind(self, beads, nm, cell, bforce, prng): - """Binds beads, cell, bforce and prng to the ensemble. - - This takes a beads object, a cell object, a forcefield object and a - random number generator object and makes them members of the ensemble. - It also then creates the objects that will hold the data needed in the - ensemble algorithms and the dependency network. Also note that the - thermostat timestep and temperature are defined relative to the system - temperature, and the the thermostat temperature is held at the - higher simulation temperature, as is appropriate. - - Args: - beads: The beads object from which the bead positions are taken. - nm: A normal modes object used to do the normal modes transformation. - cell: The cell object from which the system box is taken. - bforce: The forcefield object from which the force and virial are - taken. - prng: The random number generator object which controls random number - generation. - """ - - super(NVTEnsemble,self).bind(beads, nm, cell, bforce, prng) - fixdof = None - if self.fixcom: - fixdof = 3 - - # first makes sure that the thermostat has the correct temperature, then proceed with binding it. - deppipe(self,"ntemp", self.thermostat,"temp") - deppipe(self,"dt", self.thermostat, "dt") - - #decides whether the thermostat will work in the normal mode or - #the bead representation. - if isinstance(self.thermostat,ThermoNMGLE) or isinstance(self.thermostat,ThermoNMGLEG) or isinstance(self.thermostat,ThermoPILE_L) or isinstance(self.thermostat,ThermoPILE_G): - self.thermostat.bind(nm=self.nm,prng=prng,fixdof=fixdof ) - else: - self.thermostat.bind(beads=self.beads,prng=prng, fixdof=fixdof) - - dget(self,"econs").add_dependency(dget(self.thermostat, "ethermo")) - - def step(self): - """Does one simulation time step.""" - - self.ttime = -time.time() - self.thermostat.step() - self.rmcom() - self.ttime += time.time() - - self.ptime = -time.time() - self.pstep() - self.ptime += time.time() - - self.qtime = -time.time() - self.qcstep() - self.nm.free_qstep() - self.qtime += time.time() - - self.ptime -= time.time() - self.pstep() - self.ptime += time.time() - - self.ttime -= time.time() - self.thermostat.step() - self.rmcom() - self.ttime += time.time() - - def get_econs(self): - """Calculates the conserved energy quantity for constant temperature - ensemble. - """ - - return NVEEnsemble.get_econs(self) + self.thermostat.ethermo - - -class NPTEnsemble(NVTEnsemble): - """Ensemble object for constant pressure simulations. - - Has the relevant conserved quantity and normal mode propagator for the - constant pressure ensemble. Contains a thermostat object containing the - algorithms to keep the temperature constant, and a barostat to keep the - pressure constant. - - Attributes: - barostat: A barostat object to keep the pressure constant. - - Depend objects: - econs: Conserved energy quantity. Depends on the bead and cell kinetic - and potential energy, the spring potential energy, the heat - transferred to the beads and cell thermostat, the temperature and - the cell volume. - pext: External pressure. - """ - - def __init__(self, dt, temp, pext, thermostat=None, barostat=None, fixcom=False): - """Initializes NPTEnsemble. - - Args: - dt: The simulation timestep. - temp: The system temperature. - pext: The external pressure. - thermostat: A thermostat object to keep the temperature constant. - Defaults to Thermostat(). - barostat: A barostat object to keep the pressure constant. - Defaults to Barostat(). - fixcom: An optional boolean which decides whether the centre of mass - motion will be constrained or not. Defaults to False. - """ - - super(NPTEnsemble,self).__init__(dt, temp, thermostat, fixcom=fixcom) - if barostat == None: - self.barostat = Barostat() - else: - self.barostat = barostat - - dset(self,"pext",depend_value(name='pext')) - if not pext is None: - self.pext = pext - else: self.pext = 0.0 - - - def bind(self, beads, nm, cell, bforce, prng): - """Binds beads, cell, bforce and prng to the ensemble. - - This takes a beads object, a cell object, a forcefield object and a - random number generator object and makes them members of the ensemble. - It also then creates the objects that will hold the data needed in the - ensemble algorithms and the dependency network. Also note that the cell - thermostat timesteps and temperatures are defined relative to the system - temperature, and the the thermostat temperatures are held at the - higher simulation temperature, as is appropriate. - - Args: - beads: The beads object from which the bead positions are taken. - nm: A normal modes object used to do the normal modes transformation. - cell: The cell object from which the system box is taken. - bforce: The forcefield object from which the force and virial are - taken. - prng: The random number generator object which controls random number - generation. - """ - - - fixdof = None - if self.fixcom: - fixdof = 3 - - super(NPTEnsemble,self).bind(beads, nm, cell, bforce, prng) - self.barostat.bind(beads, nm, cell, bforce, prng=prng, fixdof=fixdof) - - - deppipe(self,"ntemp", self.barostat, "temp") - deppipe(self,"dt", self.barostat, "dt") - deppipe(self,"pext", self.barostat, "pext") - dget(self,"econs").add_dependency(dget(self.barostat, "ebaro")) - - def get_econs(self): - """Calculates the conserved energy quantity for the constant pressure - ensemble. - """ - - return NVTEnsemble.get_econs(self) + self.barostat.ebaro - - def step(self): - """NPT time step. - - Note that the barostat only propagates the centroid coordinates. If this - approximation is made a centroid virial pressure and stress estimator can - be defined, so this gives the best statistical convergence. This is - allowed as the normal mode propagation is approximately unaffected - by volume fluctuations as long as the system box is much larger than - the radius of gyration of the ring polymers. - """ - - self.ttime = -time.time() - self.thermostat.step() - self.barostat.thermostat.step() - self.rmcom() - self.ttime += time.time() - - self.ptime = -time.time() - self.barostat.pstep() - self.ptime += time.time() - - self.qtime = -time.time() - self.barostat.qcstep() - self.nm.free_qstep() - self.qtime += time.time() - - self.ptime -= time.time() - self.barostat.pstep() - self.ptime += time.time() - - self.ttime -= time.time() - self.barostat.thermostat.step() - self.thermostat.step() - self.rmcom() - self.ttime += time.time() - - -class ReplayEnsemble(Ensemble): - """Ensemble object that just loads snapshots from an external file in sequence. - - Has the relevant conserved quantity and normal mode propagator for the - constant energy ensemble. Note that a temperature of some kind must be - defined so that the spring potential can be calculated. - - Attributes: - intraj: The input trajectory file. - ptime: The time taken in updating the velocities. - qtime: The time taken in updating the positions. - ttime: The time taken in applying the thermostat steps. - - Depend objects: - econs: Conserved energy quantity. Depends on the bead kinetic and - potential energy, and the spring potential energy. - """ - - def __init__(self, dt, temp, fixcom=False, intraj=None): - """Initializes ReplayEnsemble. - - Args: - dt: The simulation timestep. - temp: The system temperature. - fixcom: An optional boolean which decides whether the centre of mass - motion will be constrained or not. Defaults to False. - intraj: The input trajectory file. - """ - - super(ReplayEnsemble,self).__init__(dt=dt,temp=temp,fixcom=fixcom) - if intraj == None: - raise ValueError("Must provide an initialized InitFile object to read trajectory from") - self.intraj = intraj - if intraj.mode == "manual": - raise ValueError("Replay can only read from PDB or XYZ files -- or a single frame from a CHK file") - self.rfile = open(self.intraj.value,"r") - - def step(self): - """Does one simulation time step.""" - - self.ptime = self.ttime = 0 - self.qtime = -time.time() - - try: - if (self.intraj.mode == "xyz"): - for b in self.beads: - myatoms = read_xyz(self.rfile) - myatoms.q *= unit_to_internal("length",self.intraj.units,1.0) - b.q[:] = myatoms.q - elif (self.intraj.mode == "pdb"): - for b in self.beads: - myatoms, mycell = read_pdb(self.rfile) - myatoms.q *= unit_to_internal("length",self.intraj.units,1.0) - mycell.h *= unit_to_internal("length",self.intraj.units,1.0) - b.q[:] = myatoms.q - self.cell.h[:] = mycell.h - elif (self.intraj.mode == "chk" or self.intraj.mode == "checkpoint"): - # reads configuration from a checkpoint file - xmlchk = xml_parse_file(self.rfile) # Parses the file. - - from ipi.inputs.simulation import InputSimulation - simchk = InputSimulation() - simchk.parse(xmlchk.fields[0][1]) - mycell = simchk.cell.fetch() - mybeads = simchk.beads.fetch() - self.cell.h[:] = mycell.h - self.beads.q[:] = mybeads.q - softexit.trigger(" # Read single checkpoint") - except EOFError: - softexit.trigger(" # Finished reading re-run trajectory") - - self.qtime += time.time() - - diff --git a/tools/i-pi/ipi/engine/forces.py b/tools/i-pi/ipi/engine/forces.py deleted file mode 100644 index 5e3dabf8db..0000000000 --- a/tools/i-pi/ipi/engine/forces.py +++ /dev/null @@ -1,781 +0,0 @@ -"""Contains the classes that connect the driver to the python code. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Communicates with the driver code, obtaining the force, virial and potential. -Deals with creating the jobs that will be sent to the driver, and -returning the results to the python code. - -Classes: - ForceField: Base forcefield class with the generic methods and attributes. - FFSocket: Deals with a single replica of the system - ForceBeads: Deals with the parallelization of the force calculation over - different beads. - Forces: Deals with the parallelizatoin of the force calculation over - different forcefields. -""" - -__all__ = ['ForceField', 'ForceBeads', 'Forces', 'FFSocket'] - -import numpy as np -import time -from ipi.utils.softexit import softexit -from ipi.utils.messages import verbosity, warning -from ipi.utils.depend import * -from ipi.utils.nmtransform import nm_rescale -from ipi.interfaces.sockets import InterfaceSocket -from ipi.engine.beads import Beads - -class ForceField(dobject): - """Base forcefield class. - - Gives the standard methods and quantities needed in all the forcefield - classes. - - Attributes: - atoms: An Atoms object containing all the atom positions. - cell: A Cell object containing the system box. - - Depend objects: - ufvx: A list of the form [pot, f, vir]. These quantities are calculated - all at one time by the driver, so are collected together. Each separate - object is then taken from the list. Depends on the atom positions and - the system box. - extra: A string containing some formatted output returned by the client. Depends on ufvx. - pot: A float giving the potential energy of the system. Depends on ufvx. - f: An array containing all the components of the force. Depends on ufvx. - fx: A slice of f containing only the x components of the forces. - fy: A slice of f containing only the y components of the forces. - fz: A slice of f containing only the z components of the forces. - vir: An array containing the components of the virial tensor in upper - triangular form, not divided by the volume. Depends on ufvx. - """ - - def __init__(self): - """Initializes ForceField.""" - - # ufvx is a list [ u, f, vir, extra ] which stores the results of the force - #calculation - dset(self,"ufvx", depend_value(name="ufvx", func=self.get_all)) - - def copy(self): - """Creates a deep copy without the bound objects. - - Used in ForceBeads to create a ForceField for each replica of the system. - - Returns: - A ForceField object without atoms or cell attributes. - """ - - return type(self)(self.nbeads, self.weight) - - def bind(self, atoms, cell): - """Binds atoms and cell to the forcefield. - - This takes an atoms object and a cell object and makes them members of - the forcefield. It also then creates the objects that will hold the data - that the driver returns and the dependency network. - - Args: - atoms: The Atoms object from which the atom positions are taken. - cell: The Cell object from which the system box is taken. - """ - - # stores a reference to the atoms and cell we are computing forces for - self.atoms = atoms - self.cell = cell - - # ufv depends on the atomic positions and on the cell - dget(self,"ufvx").add_dependency(dget(self.atoms,"q")) - dget(self,"ufvx").add_dependency(dget(self.cell,"h")) - - # potential and virial are to be extracted very simply from ufv - dset(self,"pot", - depend_value(name="pot", func=self.get_pot, - dependencies=[dget(self,"ufvx")])) - - dset(self,"vir", - depend_array(name="vir", value=np.zeros((3,3),float),func=self.get_vir, - dependencies=[dget(self,"ufvx")])) - - # NB: the force requires a bit more work, to define shortcuts to xyz - # slices without calculating the force at this point. - fbase = np.zeros(atoms.natoms*3, float) - dset(self,"f", - depend_array(name="f", value=fbase, func=self.get_f, - dependencies=[dget(self,"ufvx")])) - - dset(self,"extra", - depend_value(name="extra", func=self.get_extra, - dependencies=[dget(self,"ufvx")])) - - dset(self,"fx", depend_array(name="fx", value=fbase[0:3*atoms.natoms:3])) - dset(self,"fy", depend_array(name="fy", value=fbase[1:3*atoms.natoms:3])) - dset(self,"fz", depend_array(name="fz", value=fbase[2:3*atoms.natoms:3])) - depcopy(self,"f", self,"fx") - depcopy(self,"f", self,"fy") - depcopy(self,"f", self,"fz") - - def queue(self): - """Dummy queueing method.""" - - pass - - def stop(self): - """Dummy queueing method.""" - - pass - - def run(self): - """Dummy queueing method.""" - - pass - - def get_all(self): - """Dummy driver routine. - - Returns: - A list of the form [potential, force, virial] where the potential - and all components of the force and virial have been set to zero. - """ - - return [0.0, np.zeros(3*self.atoms.natoms), np.zeros((3,3),float), ""] - - def get_pot(self): - """Calls get_all routine of forcefield to update potential. - - Returns: - Potential energy. - """ - - return self.ufvx[0] - - def get_f(self): - """Calls get_all routine of forcefield to update force. - - Returns: - An array containing all the components of the force. - """ - - return depstrip(self.ufvx[1]) - - def get_vir(self): - """Calls get_all routine of forcefield to update virial. - - Returns: - An array containing the virial in upper triangular form, not divided - by the volume. - """ - - vir = depstrip(self.ufvx[2]) - vir[1,0] = 0.0 - vir[2,0:2] = 0.0 - return vir - - def get_extra(self): - """Calls get_all routine of forcefield to update potential. - - Returns: - A string containing all formatted additional output that the - client might have produced. - """ - - return self.ufvx[3] - - -class FFSocket(ForceField): - """Interface between the PIMD code and the socket for a single replica. - - Deals with an individual replica of the system, obtaining the potential - force and virial appropriate to this system. Deals with the distribution of - jobs to the interface. - - Attributes: - parameters: A dictionary of the parameters used by the driver. Of the - form {'name': value}. - socket: The interface object which contains the socket through which - communication between the forcefield and the driver is done. - request: During the force calculation step this holds a dictionary - containing the relevant data for determining the progress of the step. - Of the form {'atoms': atoms, 'cell': cell, 'pars': parameters, - 'status': status, 'result': result, 'id': bead id, - 'start': starting time}. - """ - - def __init__(self, pars=None, interface=None): - """Initializes FFSocket. - - Args: - pars: Optional dictionary, giving the parameters needed by the driver. - interface: Optional Interface object, which contains the socket. - """ - - # a socket to the communication library is created or linked - super(FFSocket,self).__init__() - if interface is None: - self.socket = InterfaceSocket() - else: - self.socket = interface - - if pars is None: - self.pars = {} - else: - self.pars = pars - self.request = None - - def bind(self, atoms, cell): - """Pass on the binding request from ForceBeads. - - Also makes sure to set the socket's softexit. - - Args: - atoms: Atoms object from which the bead positions are taken. - cell: Cell object from which the system box is taken. - """ - - super(FFSocket,self).bind(atoms, cell) - - def copy(self): - """Creates a deep copy without the bound objects. - - Used in ForceBeads to create a FFSocket for each replica of the system. - - Returns: - A FFSocket object without atoms or cell attributes. - """ - - # does not copy the bound objects - # (i.e., the returned forcefield must be bound before use) - return type(self)(self.pars, self.socket) - - def get_all(self): - """Driver routine. - - When one of the force, potential or virial are called, this sends the - atoms and cell to the driver through the interface, requesting that the - driver does the calculation. This then waits until the driver is finished, - and then returns the ufvx list. - - Returns: - A list of the form [potential, force, virial, extra]. - """ - - # this is converting the distribution library requests into [ u, f, v ] lists - if self.request is None: - self.request = self.socket.queue(self.atoms, self.cell, pars=self.pars, reqid=-1) - while self.request["status"] != "Done": - if self.request["status"] == "Exit": - break - time.sleep(self.socket.latency) - if self.request["status"] == "Exit": - softexit.trigger(" @Force: Requested returned a Exit status") - - # data has been collected, so the request can be released and a slot - #freed up for new calculations - self.socket.release(self.request) - result = self.request["result"] - self.request = None - - return result - - def queue(self, reqid=-1): - """Sends the job to the interface queue directly. - - Allows the ForceBeads object to ask for the ufvx list of each replica - directly without going through the get_all function. This allows - all the jobs to be sent at once, allowing them to be parallelized. - - Args: - reqid: An optional integer that indentifies requests of the same type, - e.g. the bead index. - """ - - if self.request is None and dget(self,"ufvx").tainted(): - self.request = self.socket.queue(self.atoms, self.cell, pars=self.pars, reqid=reqid) - - def run(self): - """Makes the socket start looking for driver codes. - - Tells the interface code to start the thread that looks for - connection from the driver codes in a loop. Until this point no - jobs can be queued. - """ - - if not self.socket.started(): - self.socket.start_thread() - - def stop(self): - """Makes the socket stop looking for driver codes. - - Tells the interface code to stop the thread that looks for - connection from the driver codes in a loop. After this point no - jobs can be queued. - """ - - if self.socket.started(): - self.socket.end_thread() - - -class ForceBeads(dobject): - """Class that gathers the forces for each replica together. - - Deals with splitting the bead representation into - separate replicas, and collecting the data from each replica. - - Attributes: - natoms: An integer giving the number of atoms. - nbeads: An integer giving the number of beads. - f_model: A model used to create the forcefield objects for each replica - of the system. - _forces: A list of the forcefield objects for all the replicas. - weight: A float that will be used to weight the contribution of this - forcefield to the total force. - - Depend objects: - f: An array containing the components of the force. Depends on each - replica's ufvx list. - pots: A list containing the potential energy for each system replica. - Depends on each replica's ufvx list. - virs: A list containing the virial tensor for each system replica. - Depends on each replica's ufvx list. - pot: The sum of the potential energy of the replicas. - vir: The sum of the virial tensor of the replicas. - extras: Strings containing some formatted output returned by the client. - Depends on each replica's ufvx list. - """ - - def __init__(self, model, nbeads=0, weight=1.0): - """Initializes ForceBeads - - Args: - model: A model to be used to create the forcefield objects for all - the replicas of the system. - nbeads: The number of replicas. - weight: A relative weight to be given to the values obtained with this - forcefield. When the contribution of all the forcefields is - combined to give a total force, the contribution of this forcefield - will be weighted by this factor. - """ - - self.f_model = model - self.nbeads = nbeads - self.weight = weight - - def copy(self): - """Creates a deep copy without the bound objects. - - Used so that we can create multiple Forces objects from the same - Forcebeads model, without binding a particular ForceBeads object twice. - - Returns: - A ForceBeads object without beads or cell attributes. - """ - - # does not copy the bound objects (i.e., the returned forcefield must be bound before use) - return type(self)(self.f_model, self.nbeads, self.weight) - - - def bind(self, beads, cell): - """Binds beads, cell and force to the forcefield. - - Takes the beads, cell objects and makes them members of the forcefield. - Also takes the force object and copies it once for each replica of the - system, then binds each replica to one of the copies so that the force - calculation can be parallelized. Creates the objects that will - hold the data that the driver returns and the dependency network. - - Args: - beads: Beads object from which the bead positions are taken. - cell: Cell object from which the system box is taken. - """ - - # stores a copy of the number of atoms and of beads - #!TODO! make them read-only properties - self.natoms = beads.natoms - if (self.nbeads != beads.nbeads): - raise ValueError("Binding together a Beads and a ForceBeads objects with different numbers of beads") - - # creates an array of force objects, which are bound to the beads - #and the cell - self._forces = []; - for b in range(self.nbeads): - new_force = self.f_model.copy() - new_force.bind(beads[b], cell) - self._forces.append(new_force) - - # f is a big array which assembles the forces on individual beads - dset(self,"f", - depend_array(name="f",value=np.zeros((self.nbeads,3*self.natoms)), - func=self.f_gather, - dependencies=[dget(self._forces[b],"f") for b in range(self.nbeads)])) - - # collection of pots and virs from individual beads - dset(self,"pots", - depend_array(name="pots", value=np.zeros(self.nbeads,float), - func=self.pot_gather, - dependencies=[dget(self._forces[b],"pot") for b in range(self.nbeads)])) - dset(self,"virs", - depend_array(name="virs", value=np.zeros((self.nbeads,3,3),float), - func=self.vir_gather, - dependencies=[dget(self._forces[b],"vir") for b in range(self.nbeads)])) - dset(self,"extras", - depend_value(name="extras", value=np.zeros(self.nbeads,float), - func=self.extra_gather, - dependencies=[dget(self._forces[b],"extra") for b in range(self.nbeads)])) - - # total potential and total virial - dset(self,"pot", - depend_value(name="pot", func=(lambda: self.pots.sum()), - dependencies=[dget(self,"pots")])) - dset(self,"vir", - depend_array(name="vir", func=self.get_vir, value=np.zeros((3,3)), - dependencies=[dget(self,"virs")])) - - def run(self): - """Makes the socket start looking for driver codes. - - Tells the interface code to start the thread that looks for - connection from the driver codes in a loop. Until this point no - jobs can be queued. - """ - - for b in range(self.nbeads): - self._forces[b].run() - - def stop(self): - """Makes the socket stop looking for driver codes. - - Tells the interface code to stop the thread that looks for - connection from the driver codes in a loop. After this point no - jobs can be queued. - """ - - for b in range(self.nbeads): - self._forces[b].stop() - - def queue(self): - """Submits all the required force calculations to the interface.""" - - # this should be called in functions which access u,v,f for ALL the beads, - # before accessing them. it is basically pre-queueing so that the - # distributed-computing magic can work - for b in range(self.nbeads): - self._forces[b].queue(reqid=b) - - def pot_gather(self): - """Obtains the potential energy for each replica. - - Returns: - A list of the potential energy of each replica of the system. - """ - - self.queue() - return np.array([b.pot for b in self._forces], float) - - def extra_gather(self): - """Obtains the potential energy for each replica. - - Returns: - A list of the potential energy of each replica of the system. - """ - - self.queue() - return [b.extra for b in self._forces] - - def vir_gather(self): - """Obtains the virial for each replica. - - Returns: - A list of the virial of each replica of the system. - """ - - self.queue() - return np.array([b.vir for b in self._forces], float) - - def f_gather(self): - """Obtains the force vector for each replica. - - Returns: - An array with all the components of the force. Row i gives the force - array for replica i of the system. - """ - - newf = np.zeros((self.nbeads,3*self.natoms),float) - - self.queue() - for b in range(self.nbeads): - newf[b] = depstrip(self._forces[b].f) - - return newf - - #serial -# for b in range(self.nbeads): newf[b]=self._forces[b].f - # threaded -# bthreads=[] -# print "starting threads" -# for b in range(self.nbeads): -# thread=threading.Thread(target=self._getbead, args=(b,newf,)) -# thread.start() -# bthreads.append(thread) - -# print "waiting threads" -# for b in range(self.nbeads): bthreads[b].join() -# print "threads joined in" - - def get_vir(self): - """Sums the virial of each replica. - - Not the actual system virial, as it has not been divided by either the - number of beads or the cell volume. - - Returns: - Virial sum. - """ - - vir = np.zeros((3,3)) - for v in depstrip(self.virs): - vir += v - return vir - - def __len__(self): - """Length function. - - This is called whenever the standard function len(forcebeads) is used. - - Returns: - The number of beads. - """ - - return self.nbeads - - def __getitem__(self,index): - """Overwrites standard getting function. - - This is called whenever the standard function forcebeads[index] is used. - Returns the force on bead index. - - Args: - index: The index of the replica of the system to be accessed. - - Returns: - The forces acting on the replica of the system given by the index. - """ - - return self._forces[index] - - -class Forces(dobject): - """Class that gathers all the forces together. - - Collects many forcefield instances and parallelizes getting the forces - in a PIMD environment. - - Attributes: - natoms: An integer giving the number of atoms. - nbeads: An integer giving the number of beads. - nforces: An integer giving the number of ForceBeads objects. - mforces: A list of all the forcefield objects. - mbeads: A list of all the beads objects. Some of these may be contracted - ring polymers, with a smaller number of beads than of the simulation. - mweights: A list of the weights of all the forcefields. - mrpc: A list of the objects containing the functions required to - contract the ring polymers of the different forcefields. - - Depend objects: - f: An array containing the components of the force. Depends on each - replica's ufvx list. - pots: A list containing the potential energy for each system replica. - Depends on each replica's ufvx list. - virs: A list containing the virial tensor for each system replica. - Depends on each replica's ufvx list. - extras: A list containing the "extra" strings for each replica. - pot: The sum of the potential energy of the replicas. - vir: The sum of the virial tensor of the replicas. - """ - - def bind(self, beads, cell, flist): - - self.natoms = beads.natoms - self.nbeads = beads.nbeads - self.nforces = len(flist) - - # flist should be a list of tuples containing ( "name", forcebeads) - self.mforces = [] - self.mbeads = [] - self.mweights = [] - self.mrpc = [] - - # a "function factory" to generate functions to automatically update - #contracted paths - def make_rpc(rpc, beads): - return lambda: rpc.b1tob2(depstrip(beads.q)) - - # creates new force objects, possibly acting on contracted path - #representations - for (ftype, fbeads) in flist: - - # creates an automatically-updated contracted beads object - newb = fbeads.nbeads - newforce = fbeads.copy() - newweight = fbeads.weight - - # if the number of beads for this force component is unspecified, - #assume full force evaluation - if newb == 0: - newb = beads.nbeads - newforce.nbeads = newb - - newbeads = Beads(beads.natoms, newb) - newrpc = nm_rescale(beads.nbeads, newb) - - dget(newbeads,"q")._func = make_rpc(newrpc, beads) - for b in newbeads: - # must update also indirect access to the beads coordinates - dget(b,"q")._func = dget(newbeads,"q")._func - - # makes newbeads.q depend from beads.q - dget(beads,"q").add_dependant(dget(newbeads,"q")) - - #now we create a new forcebeads which is bound to newbeads! - newforce.bind(newbeads, cell) - - #adds information we will later need to the appropriate lists. - self.mweights.append(newweight) - self.mbeads.append(newbeads) - self.mforces.append(newforce) - self.mrpc.append(newrpc) - - #now must expose an interface that gives overall forces - dset(self,"f", - depend_array(name="f",value=np.zeros((self.nbeads,3*self.natoms)), - func=self.f_combine, - dependencies=[dget(ff, "f") for ff in self.mforces] ) ) - - # collection of pots and virs from individual ff objects - dset(self,"pots", - depend_array(name="pots", value=np.zeros(self.nbeads,float), - func=self.pot_combine, - dependencies=[dget(ff, "pots") for ff in self.mforces]) ) - - # must take care of the virials! - dset(self,"virs", - depend_array(name="virs", value=np.zeros((self.nbeads,3,3),float), - func=self.vir_combine, - dependencies=[dget(ff, "virs") for ff in self.mforces]) ) - - dset(self,"extras", - depend_value(name="extras", value=np.zeros(self.nbeads,float), - func=self.extra_combine, - dependencies=[dget(ff, "extras") for ff in self.mforces])) - - # total potential and total virial - dset(self,"pot", - depend_value(name="pot", func=(lambda: self.pots.sum()), - dependencies=[dget(self,"pots")])) - dset(self,"vir", - depend_array(name="vir", func=self.get_vir, value=np.zeros((3,3)), - dependencies=[dget(self,"virs")])) - - def run(self): - """Makes the socket start looking for driver codes. - - Tells the interface code to start the thread that looks for - connection from the driver codes in a loop. Until this point no - jobs can be queued. - """ - - for ff in self.mforces: - ff.run() - - def stop(self): - """Makes the socket stop looking for driver codes. - - Tells the interface code to stop the thread that looks for - connection from the driver codes in a loop. After this point no - jobs can be queued. - """ - - for ff in self.mforces: - ff.stop() - - def queue(self): - """Submits all the required force calculations to the forcefields.""" - - for ff in self.mforces: - ff.queue() - - def get_vir(self): - """Sums the virial of each forcefield. - - Not the actual system virial. - - Returns: - Virial sum. - """ - - vir = np.zeros((3,3)) - for v in depstrip(self.virs): - vir += v - return vir - - def f_combine(self): - """Obtains the total force vector.""" - - self.queue() - rf = np.zeros((self.nbeads,3*self.natoms),float) - for k in range(self.nforces): - # "expand" to the total number of beads the forces from the - #contracted one - rf += self.mweights[k]*self.mrpc[k].b2tob1(depstrip(self.mforces[k].f)) - return rf - - def pot_combine(self): - """Obtains the potential energy for each forcefield.""" - - self.queue() - rp = np.zeros(self.nbeads,float) - for k in range(self.nforces): - # "expand" to the total number of beads the potentials from the - #contracted one - rp += self.mweights[k]*self.mrpc[k].b2tob1(self.mforces[k].pots) - return rp - - def extra_combine(self): - """Obtains the potential energy for each forcefield.""" - - self.queue() - rp = [ "" for b in range(self.nbeads) ] - for k in range(self.nforces): - # "expand" to the total number of beads the potentials from the - #contracted one - for b in range(self.nbeads): - rp[b] += self.mforces[k].extras[b] - return rp - - def vir_combine(self): - """Obtains the virial tensor for each forcefield.""" - - self.queue() - rp = np.zeros((self.nbeads,3,3),float) - for k in range(self.nforces): - virs = depstrip(self.mforces[k].virs) - # "expand" to the total number of beads the virials from the - #contracted one, element by element - for i in range(3): - for j in range(3): - rp[:,i,j] += self.mweights[k]*self.mrpc[k].b2tob1(virs[:,i,j]) - return rp diff --git a/tools/i-pi/ipi/engine/initializer.py b/tools/i-pi/ipi/engine/initializer.py deleted file mode 100644 index fd9bcfb9fa..0000000000 --- a/tools/i-pi/ipi/engine/initializer.py +++ /dev/null @@ -1,549 +0,0 @@ -"""Contains the classes that are used to initialize data in the simulation. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -These classes can either be used to restart a simulation with some different -data or used to start a calculation. Any data given in these classes will -overwrite data given elsewhere. - -Classes: - Initializer: Holds the functions that are required to initialize objects in - the code. Data can be initialized from a file, or according to a - particular parameter. An example of the former would be initializing - the configurations from a xyz file, an example of the latter would be - initializing the velocities according to the physical temperature. - InitBase: Simple class that reads data from a string or file. - InitIndexed: The same as init base, but can also optionally hold - information about which atom or bead to initialize from. - -Functions: - init_xyz: Reads beads data from a xyz file. - init_pdb: Reads beads and cell data from a pdb file. - init_chk: Reads beads, cell and thermostat data from a checkpoint file. - init_beads: Initializes a beads object from an Initializer object. - init_vector: Initializes a vector from an Initializer object. - set_vector: Initializes a vector from another vector. -""" - -import numpy as np - -from ipi.engine.beads import Beads -from ipi.engine.cell import Cell -from ipi.engine.normalmodes import NormalModes -from ipi.engine.ensembles import Ensemble -from ipi.utils.io.io_xyz import read_xyz -from ipi.utils.io.io_pdb import read_pdb -from ipi.utils.io.io_xml import xml_parse_file -from ipi.utils.depend import dobject -from ipi.utils.units import Constants, unit_to_internal -from ipi.utils.nmtransform import nm_rescale -from ipi.utils.messages import verbosity, warning, info - -__all__ = ['Initializer', 'InitBase', 'InitIndexed'] - -class InitBase(dobject): - """Base class for initializer objects. - - Attributes: - value: A duck-typed stored value. - mode: A string that determines how the value is to be interpreted. - units: A string giving which unit the value is in. - """ - - def __init__(self, value="", mode="", units="", **others): - """Initializes InitFile. - - Args: - value: A string which specifies what value to initialize the - simulation property to. - mode: A string specifying what style of initialization should be - used to read the data. - units: A string giving which unit the value is in. - """ - - self.value = value - self.mode = mode - self.units = units - - for (o, v) in others.items(): - self.__dict__[o] = v - - -class InitIndexed(InitBase): - """Class to initialize objects which can be set for a particular bead. - - Attributes: - index: Which atom to initialize the value of. - bead: Which bead to initialize the value of. - """ - - def __init__(self, value="", mode="", units="", index=-1, bead=-1): - """Initializes InitFile. - - Args: - value: A string which specifies what value to initialize the - simulation property to. - mode: A string specifying what style of initialization should be - used to read the data. - units: A string giving which unit the value is in. - index: Which atom to initialize the value of. - bead: Which bead to initialize the value of. - """ - - super(InitIndexed,self).__init__(value=value, mode=mode, units=units, index=index, bead=bead) - - -def init_xyz(filename): - """Reads an xyz file and returns the data contained in it. - - Args: - filename: A string giving the name of the xyz file to be read from. - - Returns: - A list of Atoms objects as read from each frame of the xyz file. - """ - - rfile = open(filename,"r") - ratoms = [] - while True: - #while loop, so that more than one configuration can be given - #so multiple beads can be initialized at once. - try: - myatoms = read_xyz(rfile) - except EOFError: - break - ratoms.append(myatoms) - return ratoms - -def init_pdb(filename): - """Reads an pdb file and returns the data contained in it. - - Args: - filename: A string giving the name of the pdb file to be read from. - - Returns: - A list of Atoms objects as read from each frame of the pdb file, and - a Cell object as read from the final pdb frame. - """ - - rfile = open(filename,"r") - ratoms = [] - while True: - #while loop, so that more than one configuration can be given - #so multiple beads can be initialized at once. - try: - myatoms, rcell = read_pdb(rfile) - except EOFError: - break - ratoms.append(myatoms) - return ( ratoms, rcell ) # if multiple frames, the last cell is returned - -def init_chk(filename): - """Reads an checkpoint file and returns the data contained in it. - - Args: - filename: A string giving the name of the checkpoint file to be read from. - - Returns: - A Beads object, Cell object and Thermostat object as read from the - checkpoint file. - """ - - # reads configuration from a checkpoint file - rfile = open(filename,"r") - xmlchk = xml_parse_file(rfile) # Parses the file. - - from ipi.inputs.simulation import InputSimulation - simchk = InputSimulation() - simchk.parse(xmlchk.fields[0][1]) - rcell = simchk.cell.fetch() - rbeads = simchk.beads.fetch() - rthermo = simchk.ensemble.thermostat.fetch() - - return (rbeads, rcell, rthermo) - -def init_beads(iif, nbeads): - """A file to initialize a beads object from an appropriate initializer - object. - - Args: - iif: An Initializer object which has information on the bead positions. - nbeads: The number of beads. - - Raises: - ValueError: If called using an Initializer object with a 'manual' mode. - """ - - mode = iif.mode; value = iif.value - if mode == "xyz" or mode == "pdb": - if mode == "xyz": ratoms = init_xyz(value) - if mode == "pdb": ratoms = init_pdb(value)[0] - rbeads = Beads(ratoms[0].natoms,len(ratoms)) - for i in range(len(ratoms)): rbeads[i] = ratoms[i] - elif mode == "chk": - rbeads = init_chk(value)[0] - elif mode == "manual": - raise ValueError("Cannot initialize manually a whole beads object.") - - return rbeads - -def init_vector(iif, nbeads, momenta=False): - """A file to initialize a vector from an appropriate initializer - object. - - Args: - iif: An Initializer object specifying the value of a vector. - nbeads: The number of beads. - momenta: If bead momenta rather than positions are being initialized - from a checkpoint file, this is set to True. - """ - - mode = iif.mode; value = iif.value - if mode == "xyz" or mode == "pdb": - rq = init_beads(iif, nbeads).q - elif mode == "chk": - if momenta: rq = init_beads(iif, nbeads).p - else: rq = init_beads(iif, nbeads).q - elif mode == "manual": - rq = value - - # determines the size of the input data - if mode == "manual": - if iif.bead >= 0: # if there is a bead specifier then we return a single bead slice - nbeads = 1 - natoms = len(rq)/nbeads/3 - rq.shape = (nbeads,3*natoms) - - return rq - -def set_vector(iif, dq, rq): - """A file to initialize a vector from an another vector. - - If the first dimension is different, i.e. the two vectors correspond - to a different number of beads, then the ring polymer contraction/expansion - is used to rescale the original vector to the one used in the simulation, - as described in the paper T. E. Markland and D. E. Manolopoulos, J. Chem. - Phys. 129, 024105, (2008). - - Args: - iif: An Initializer object specifying the value of a vector. - dq: The vector to be initialized. - rq: The vector to initialize from. - """ - - (nbeads, natoms) = rq.shape; natoms /= 3 - (dbeads, datoms) = dq.shape; datoms /= 3 - - # Check that indices make sense - if iif.index < 0 and natoms != datoms: - raise ValueError("Initialization tries to mix up structures with different atom numbers.") - if iif.index >= datoms: - raise ValueError("Cannot initialize single atom as atom index %d is larger than the number of atoms" % iif.index) - if iif.bead >= dbeads: - raise ValueError("Cannot initialize single bead as bead index %d is larger than the number of beads" % iif.bead) - - if iif.bead < 0: # we are initializing the path - res = nm_rescale(nbeads,dbeads) # path rescaler - if nbeads != dbeads: - info(" # Initialize is rescaling from %5d beads to %5d beads" % (nbeads, dbeads), verbosity.low) - if iif.index < 0: - dq[:] = res.b1tob2(rq) - else: # we are initializing a specific atom - dq[:,3*iif.index:3*(iif.index+1)] = res.b1tob2(rq) - else: # we are initializing a specific bead - if iif.index < 0: - dq[iif.bead] = rq - else: - dq[iif.bead,3*iif.index:3*(iif.index+1)] = rq - -class Initializer(dobject): - """Class that deals with the initialization of data. - - This can either be used to initialize the atom positions and the cell data - from a file, or to initialize them from a beads, atoms or cell object. - - Currently, we use a ring polymer contraction scheme to create a new beads - object from one given in initialize if they have different numbers of beads, - as described in the paper T. E. Markland and D. E. Manolopoulos, J. Chem. - Phys. 129, 024105, (2008). If the new beads object has more beads than - the beads object it was initialized from, we set the higher ring polymer - normal modes to zero. - - Attributes: - queue: A list of things to initialize. Each member of the list is a tuple - of the form ('type', 'object'), where 'type' specifies what kind of - initialization is being done, and 'object' gives the data to - initialize it from. - """ - - def __init__(self, nbeads=0, queue=None): - """Initializes Initializer. - - Arguments: - nbeads: The number of beads that we need in the simulation. Not - necessarily the same as the number of beads of the objects we are - initializing the data from. - queue: A list of things to initialize. Each member of the list is a - tuple of the form ('type', 'object'), where 'type' specifies what - kind of initialization is being done, and 'object' gives the data to - initialize it from. - """ - - self.nbeads = nbeads - - if queue is None: - self.queue = [] - else: - self.queue = queue - - def init_stage1(self, simul): - """Initializes the simulation -- first stage. - - Takes a simulation object, and uses all the data in the initialization - queue to fill up the beads and cell data needed to run the simulation. - - Args: - simul: A simulation object to be initialized. - - Raises: - ValueError: Raised if there is a problem with the initialization, - if something that should have been has not been, or if the objects - that have been specified are not compatible with each other. - """ - - if simul.beads.nbeads == 0: - fpos = fmom = fmass = flab = fcell = False # we don't have an explicitly defined beads object yet - else: - fpos = fmom = fmass = flab = fcell = True - - for (k,v) in self.queue: - info(" # Initializer (stage 1) parsing " + str(k) + " object.", verbosity.high) - - if k == "cell": - if fcell : - warning("Overwriting previous cell parameters", verbosity.medium) - if v.mode == "pdb": - rh = init_pdb(v.value)[1].h - elif v.mode == "chk": - rh = init_chk(v.value)[1].h - else: - rh = v.value.reshape((3,3)) - rh *= unit_to_internal("length",v.units,1.0) - - simul.cell.h = rh - if simul.cell.V == 0.0: - ValueError("Cell provided has zero volume") - - fcell = True - elif k == "masses": - if simul.beads.nbeads == 0: - raise ValueError("Cannot initialize the masses before the size of the system is known") - if fmass: - warning("Overwriting previous atomic masses", verbosity.medium) - if v.mode == "manual": - rm = v.value - else: - rm = init_beads(v, self.nbeads).m - rm *= unit_to_internal("mass",v.units,1.0) - - if v.bead < 0: # we are initializing the path - if (fmom and fmass): - warning("Rescaling momenta to make up for changed mass", verbosity.medium) - simul.beads.p /= simul.beads.sm3 # go to mass-scaled momenta, that are mass-invariant - if v.index < 0: - simul.beads.m = rm - else: # we are initializing a specific atom - simul.beads.m[v.index:v.index+1] = rm - if (fmom and fmass): # finishes correcting the momenta - simul.beads.p *= simul.beads.sm3 # back to normal momenta - else: - raise ValueError("Cannot change the mass of a single bead") - fmass = True - - elif k == "labels": - if simul.beads.nbeads == 0: - raise ValueError("Cannot initialize the labels before the size of the system is known") - if flab: - warning("Overwriting previous atomic labels", verbosity.medium) - if v.mode == "manual": - rn = v.value - else: - rn = init_beads(v, self.nbeads).names - - if v.bead < 0: # we are initializing the path - if v.index < 0: - simul.beads.names = rn - else: # we are initializing a specific atom - simul.beads.names[v.index:v.index+1] = rn - else: - raise ValueError("Cannot change the label of a single bead") - flab = True - - elif k == "positions": - if fpos: - warning("Overwriting previous atomic positions", verbosity.medium) - # read the atomic positions as a vector - rq = init_vector(v, self.nbeads) - rq *= unit_to_internal("length",v.units,1.0) - (nbeads, natoms) = rq.shape; natoms /= 3 - - # check if we must initialize the simulation beads - if simul.beads.nbeads == 0: - if v.index >= 0: - raise ValueError("Cannot initialize single atoms before the size of the system is known") - simul.beads.resize(natoms,self.nbeads) - - set_vector(v, simul.beads.q, rq) - fpos = True - - elif (k == "velocities" or k == "momenta") and v.mode == "thermal" : # intercept here thermal initialization, so we don't need to check further down - if fmom: - warning("Overwriting previous atomic momenta", verbosity.medium) - if simul.beads.natoms == 0: - raise ValueError("Cannot initialize momenta before the size of the system is known.") - if not fmass: - raise ValueError("Trying to resample velocities before having masses.") - - rtemp = v.value * unit_to_internal("temperature",v.units,1.0) - if rtemp <= 0: - warning("Using the simulation temperature to resample velocities", verbosity.low) - rtemp = simul.ensemble.temp - else: - info(" # Resampling velocities at temperature %s %s" % (v.value, v.units), verbosity.low) - - # pull together a mock initialization to get NM masses right - #without too much code duplication - if v.bead >= 0: - raise ValueError("Cannot thermalize a single bead") - if v.index >= 0: - rnatoms = 1 - else: - rnatoms = simul.beads.natoms - rbeads = Beads(rnatoms, simul.beads.nbeads) - if v.index < 0: - rbeads.m[:] = simul.beads.m - else: - rbeads.m[:] = simul.beads.m[v.index] - rnm = NormalModes(mode=simul.nm.mode, transform_method=simul.nm.transform_method, freqs=simul.nm.nm_freqs) - rens = Ensemble(dt=simul.ensemble.dt, temp=simul.ensemble.temp) - rnm.bind(rbeads,rens) - # then we exploit the sync magic to do a complicated initialization - # in the NM representation - # with (possibly) shifted-frequencies NM - rnm.pnm = simul.prng.gvec((rbeads.nbeads,3*rbeads.natoms))*np.sqrt(rnm.dynm3)*np.sqrt(rbeads.nbeads*rtemp*Constants.kb) - - if v.index < 0: - simul.beads.p = rbeads.p - else: - simul.beads.p[:,3*v.index:3*(v.index+1)] = rbeads.p - fmom = True - - elif k == "momenta": - if fmom: - warning("Overwriting previous atomic momenta", verbosity.medium) - # read the atomic momenta as a vector - rp = init_vector(v, self.nbeads, momenta = True) - rp *= unit_to_internal("momentum",v.units,1.0) - (nbeads, natoms) = rp.shape; natoms /= 3 - - # checks if we must initialize the simulation beads - if simul.beads.nbeads == 0: - if v.index >= 0 : - raise ValueError("Cannot initialize single atoms before the size of the system is known") - simul.beads.resize(natoms,self.nbeads) - - rp *= np.sqrt(self.nbeads/nbeads) - set_vector(v, simul.beads.p, rp) - fmom = True - - elif k == "velocities": - if fmom: - warning("Overwriting previous atomic momenta", verbosity.medium) - # read the atomic velocities as a vector - rv = init_vector(v, self.nbeads) - rv *= unit_to_internal("velocity",v.units,1.0) - (nbeads, natoms) = rv.shape; natoms /= 3 - - # checks if we must initialize the simulation beads - if simul.beads.nbeads == 0 or not fmass: - ValueError("Cannot initialize velocities before the masses of the atoms are known") - simul.beads.resize(natoms,self.nbeads) - - warning("Initializing from velocities uses the previously defined masses -- not the masses inferred from the file -- to build momenta", verbosity.low) - if v.index >= 0: - rv *= simul.beads.m[v.index] - elif v.bead >= 0: - rv *= simul.beads.m3[0] - else: - rv *= simul.beads.m3 - rv *= np.sqrt(self.nbeads/nbeads) - set_vector(v, simul.beads.p, rv) - fmom = True - elif k == "thermostat": pass # thermostats must be initialized in a second stage - - if simul.beads.natoms == 0: - raise ValueError("Initializer could not initialize the atomic positions") - if simul.cell.V == 0: - raise ValueError("Initializer could not initialize the cell") - for i in range(simul.beads.natoms): - if simul.beads.m[i] <= 0: - raise ValueError("Initializer could not initialize the masses") - if simul.beads.names[i] == "": - raise ValueError("Initializer could not initialize the atom labels") - if not fmom: - warning("Momenta not specified in initialize. Will start with zero velocity if they are not specified in beads.", verbosity.low) - - def init_stage2(self, simul): - """Initializes the simulation -- second stage. - - Takes a simulation object which has been fully generated, - and restarts additional information such as the thermostat internal state. - - Args: - simul: A simulation object to be initialized. - - Raises: - ValueError: Raised if there is a problem with the initialization, - if something that should have been has not been, or if the objects - that have been specified are not compatible with each other. - """ - - for (k,v) in self.queue: - info(" # Initializer (stage 2) parsing " + str(k) + " object.", verbosity.high) - - if k == "gle": - # read thermostat parameters from file - if not ( hasattr(simul.ensemble, "thermostat") ): - raise ValueError("Ensemble does not have a thermostat to initialize") - if not ( hasattr(simul.ensemble.thermostat, "s") ): - raise ValueError("There is nothing to initialize in non-GLE thermostats") - ssimul = simul.ensemble.thermostat.s - if v.mode == "manual": - sinput = v.value.copy() - if (sinput.size() != ssimul.size() ): - raise ValueError("Size mismatch in thermostat initialization data") - sinput.shape = ssimul.shape - elif v.mode == "chk": - rthermo = init_chk(v.value)[2] - if not hasattr(rthermo,"s"): - raise ValueError("Checkpoint file does not contain usable thermostat data") - sinput = rthermo.s.copy() - if sinput.shape != ssimul.shape : - raise ValueError("Shape mismatch in thermostat initialization data") - - # if all the preliminary checks are good, we can initialize the s's - ssimul[:] = sinput diff --git a/tools/i-pi/ipi/engine/normalmodes.py b/tools/i-pi/ipi/engine/normalmodes.py deleted file mode 100644 index 38566736f7..0000000000 --- a/tools/i-pi/ipi/engine/normalmodes.py +++ /dev/null @@ -1,400 +0,0 @@ -"""Contains the classes that deal with the normal mode representation. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Deals with the normal mode transformation, including the complications -introduced by PA-CMD when the bead masses are rescaled. Also deals with -the change in the dynamics introduced by this mass-scaling, and has its -own functions to calculate the kinetic energy, and the exact propagator -in the normal mode representation under the ring polymer Hamiltonian. - -Classes: - NormalModes: Deals with the normal mode transformation in RPMD and PA-CMD. -""" - -import numpy as np -from ipi.utils.depend import * -from ipi.utils import units -from ipi.utils import nmtransform -from ipi.utils.messages import verbosity, warning, info - -__all__ = [ "NormalModes" ] - -class NormalModes(dobject): - """ A helper class to manipulate the path NM. - - Normal-modes transformation, determination of path frequencies, - dynamical mass matrix change, etc. - - Attributes: - natoms: The number of atoms. - nbeads: The number of beads. - beads: The beads object for which the normal mode transformation should - be done. - ensemble: The ensemble object, specifying the temperature to hold the - system to. - transform: A nm_trans object that contains the functions that are - required for the normal mode transformation. - - Depend objects: - mode: A string specifying how the bead masses are chosen. - transform_method: A string specifying how to do the normal mode - transformation. - nm_freqs: An array that specifies how the normal mode frequencies - of the ring polymers are to be calculated, and thus how the - bead masses should be chosen. - qnm: The bead positions in the normal mode representation. Depends on - beads.q. - pnm: The bead momenta in the normal mode representation. Depends on - beads.p. - omegan: The effective vibrational frequency for the interaction - between the replicas. Depends on the simulation temperature. - omegan2: omegan**2. - omegak: The normal mode frequencies for the free ring polymer. - Depends on omegan. - prop_pq: An array holding the exact normal mode propagator for the - free ring polymer, using mass scaled coordinates. - See J. Chem. Phys. 133, 124101 (2010). Depends on the bead masses - and the timestep. - nm_factor: An array of dynamical mass factors associated with each of - the normal modes. Depends on nm_freqs and mode. - dynm3: An array that gives the dynamical masses of individual atoms in the - normal modes representation. Depends on nm_factor and beads.m3. - dynomegak: The scaled vibrational frequencies. Depends on nm_factor and - omegak. - kins: A list of the kinetic energy for each normal mode, as - calculated in the normal mode representation, using the - dynamical mass factors. Depends on beads.sm3, beads.p and nm_factor. - kin: The total kinetic energy, as calculated in the normal mode - representation, using the dynamical mass factors. - kstress: The kinetic stress tensor, as calculated in the normal mode - representation, using the dynamical mass factors. Depends on - beads.sm3, beads.p and nm_factor. - """ - - def __init__(self, mode="rpmd", transform_method="fft", freqs=None): - """Initializes NormalModes. - - Sets the options for the normal mode transform. - - Args: - mode: A string specifying how to calculate the bead masses. - transform_method: A string specifying how to do the normal mode - transformation. - freqs: A list of data used to calculate the dynamical mass factors. - """ - - if freqs is None: - freqs = [] - dset(self,"mode", depend_value(name='mode', value=mode)) - dset(self,"transform_method", - depend_value(name='transform_method', value=transform_method)) - dset(self,"nm_freqs", - depend_array(name="nm_freqs",value=np.asarray(freqs, float) ) ) - - def bind(self, beads, ensemble): - """ Initializes the normal modes object and binds to beads and ensemble. - - Do all the work down here as we need a full-formed necklace and ensemble - to know how this should be done. - - Args: - beads: A beads object to be bound. - ensemble: An ensemble object to be bound. - """ - - self.nbeads = beads.nbeads - self.natoms = beads.natoms - - # stores a reference to the bound beads and ensemble objects - self.beads = beads - self.ensemble = ensemble - - # sets up what's necessary to perform nm transformation. - if self.transform_method == "fft": - self.transform = nmtransform.nm_fft(nbeads=self.nbeads, natoms=self.natoms) - elif self.transform_method == "matrix": - self.transform = nmtransform.nm_trans(nbeads=self.nbeads) - - # creates arrays to store normal modes representation of the path. - # must do a lot of piping to create "ex post" a synchronization between the beads and the nm - sync_q = synchronizer() - sync_p = synchronizer() - dset(self,"qnm", - depend_array(name="qnm", - value=np.zeros((self.nbeads,3*self.natoms), float), - func={"q": (lambda : self.transform.b2nm(depstrip(self.beads.q)) ) }, - synchro=sync_q ) ) - dset(self,"pnm", - depend_array(name="pnm", - value=np.zeros((self.nbeads,3*self.natoms), float), - func={"p": (lambda : self.transform.b2nm(depstrip(self.beads.p)) ) }, - synchro=sync_p ) ) - - # must overwrite the functions - dget(self.beads, "q")._func = { "qnm": (lambda : self.transform.nm2b(depstrip(self.qnm)) ) } - dget(self.beads, "p")._func = { "pnm": (lambda : self.transform.nm2b(depstrip(self.pnm)) ) } - dget(self.beads, "q").add_synchro(sync_q) - dget(self.beads, "p").add_synchro(sync_p) - - # also within the "atomic" interface to beads - for b in range(self.nbeads): - dget(self.beads._blist[b],"q")._func = { "qnm": (lambda : self.transform.nm2b(depstrip(self.qnm)) ) } - dget(self.beads._blist[b],"p")._func = { "pnm": (lambda : self.transform.nm2b(depstrip(self.pnm)) ) } - dget(self.beads._blist[b],"q").add_synchro(sync_q) - dget(self.beads._blist[b],"p").add_synchro(sync_p) - - - # finally, we mark the beads as those containing the set positions - dget(self.beads, "q").update_man() - dget(self.beads, "p").update_man() - - # create path-frequencies related properties - dset(self,"omegan", - depend_value(name='omegan', func=self.get_omegan, - dependencies=[dget(self.ensemble,"temp")]) ) - dset(self,"omegan2", depend_value(name='omegan2',func=self.get_omegan2, - dependencies=[dget(self,"omegan")]) ) - dset(self,"omegak", depend_array(name='omegak', - value=np.zeros(self.beads.nbeads,float), - func=self.get_omegak, dependencies=[dget(self,"omegan")]) ) - - # sets up "dynamical" masses -- mass-scalings to give the correct RPMD/CMD dynamics - dset(self,"nm_factor", depend_array(name="nmm", - value=np.zeros(self.nbeads, float), func=self.get_nmm, - dependencies=[dget(self,"nm_freqs"), dget(self,"mode") ]) ) - dset(self,"dynm3", depend_array(name="dm3", - value=np.zeros((self.nbeads,3*self.natoms), float),func=self.get_dynm3, - dependencies=[dget(self,"nm_factor"), dget(self.beads, "m3")] ) ) - dset(self,"dynomegak", depend_array(name="dynomegak", - value=np.zeros(self.nbeads, float), func=self.get_dynwk, - dependencies=[dget(self,"nm_factor"), dget(self,"omegak") ]) ) - - dset(self,"prop_pq", - depend_array(name='prop_pq',value=np.zeros((self.beads.nbeads,2,2)), - func=self.get_prop_pq, - dependencies=[dget(self,"omegak"), dget(self,"nm_factor"), dget(self.ensemble,"dt")]) ) - - # if the mass matrix is not the RPMD one, the MD kinetic energy can't be - # obtained in the bead representation because the masses are all mixed up - dset(self,"kins", - depend_array(name="kins",value=np.zeros(self.nbeads, float), - func=self.get_kins, - dependencies=[dget(self,"pnm"), dget(self.beads,"sm3"), dget(self, "nm_factor") ] )) - dset(self,"kin", - depend_value(name="kin", func=self.get_kin, - dependencies=[dget(self,"kins")] )) - dset(self,"kstress", - depend_array(name="kstress",value=np.zeros((3,3), float), - func=self.get_kstress, - dependencies=[dget(self,"pnm"), dget(self.beads,"sm3"), dget(self, "nm_factor") ] )) - - def get_omegan(self): - """Returns the effective vibrational frequency for the interaction - between replicas. - """ - - return self.ensemble.temp*self.nbeads*units.Constants.kb/units.Constants.hbar - - def get_omegan2(self): - """Returns omegan**2.""" - - return self.omegan**2 - - def get_omegak(self): - """Gets the normal mode frequencies. - - Returns: - A list of the normal mode frequencies for the free ring polymer. - The first element is the centroid frequency (0.0). - """ - - return 2*self.omegan*np.array([np.sin(k*np.pi/self.nbeads) for k in range(self.nbeads)]) - - def get_dynwk(self): - """Gets the dynamical normal mode frequencies. - - Returns: - A list of the scaled normal mode frequencies for the free ring polymer. - The first element is the centroid frequency (0.0). - """ - - return self.omegak/np.sqrt(self.nm_factor) - - def get_prop_pq(self): - """Gets the normal mode propagator matrix. - - Note the special treatment for the centroid normal mode, which is - propagated using the standard velocity Verlet algorithm as required. - Note that both the normal mode positions and momenta are propagated - using this matrix. - - Returns: - An array of the form (nbeads, 2, 2). Each 2*2 array prop_pq[i,:,:] - gives the exact propagator for the i-th normal mode of the - ring polymer. - """ - - dt = self.ensemble.dt - pqk = np.zeros((self.nbeads,2,2), float) - pqk[0] = np.array([[1,0], [dt,1]]) - - for b in range(1, self.nbeads): - sk = np.sqrt(self.nm_factor[b]) # NOTE THAT THE PROPAGATOR USES MASS-SCALED MOMENTA! - - dtomegak = self.omegak[b]*dt/sk - c = np.cos(dtomegak) - s = np.sin(dtomegak) - pqk[b,0,0] = c - pqk[b,1,1] = c - pqk[b,0,1] = -s*self.omegak[b]*sk - pqk[b,1,0] = s/(self.omegak[b]*sk) - - return pqk - - def get_nmm(self): - """Returns dynamical mass factors, i.e. the scaling of normal mode - masses that determine the path dynamics (but not statics).""" - - # also checks that the frequencies and the mode given in init are - # consistent with the beads and ensemble - - dmf = np.zeros(self.nbeads,float) - dmf[:] = 1.0 - if self.mode == "rpmd": - if len(self.nm_freqs) > 0: - warning("nm.frequencies will be ignored for RPMD mode.", verbosity.low) - elif self.mode == "manual": - if len(self.nm_freqs) != self.nbeads-1: - raise ValueError("Manual path mode requires (nbeads-1) frequencies, one for each internal mode of the path.") - for b in range(1, self.nbeads): - sk = self.omegak[b]/self.nm_freqs[b-1] - dmf[b] = sk**2 - elif self.mode == "pa-cmd": - if len(self.nm_freqs) > 1: - warning("Only the first element in nm.frequencies will be considered for PA-CMD mode.", verbosity.low) - if len(self.nm_freqs) == 0: - raise ValueError("PA-CMD mode requires the target frequency of all the internal modes.") - for b in range(1, self.nbeads): - sk = self.omegak[b]/self.nm_freqs[0] - info(" ".join(["NM FACTOR", str(b), str(sk), str(self.omegak[b]), str(self.nm_freqs[0])]), verbosity.medium) - dmf[b] = sk**2 - elif self.mode == "wmax-cmd": - if len(self.nm_freqs) > 2: - warning("Only the first two element in nm.frequencies will be considered for WMAX-CMD mode.", verbosity.low) - if len(self.nm_freqs) < 2: - raise ValueError("WMAX-CMD mode requires [wmax, wtarget]. The normal modes will be scaled such that the first internal mode is at frequency wtarget and all the normal modes coincide at frequency wmax.") - wmax = self.nm_freqs[0] - wt = self.nm_freqs[1] - for b in range(1, self.nbeads): - sk = 1.0/np.sqrt((wt)**2*(1+(wmax/self.omegak[1])**2)/(wmax**2+(self.omegak[b])**2)) - dmf[b] = sk**2 - - return dmf - - def get_dynm3(self): - """Returns an array with the dynamical masses of individual atoms in the normal modes representation.""" - - dm3 = np.zeros(self.beads.m3.shape,float) - for b in range(self.nbeads): - dm3[b] = self.beads.m3[b]*self.nm_factor[b] - - return dm3 - - def free_qstep(self): - """Exact normal mode propagator for the free ring polymer. - - Note that the propagator works in mass scaled coordinates, so that the - propagator matrix can be determined independently from the particular - atom masses, and so the same propagator will work for all the atoms in - the system. All the ring polymers are propagated at the same time by a - matrix multiplication. - - Also note that the centroid coordinate is propagated in qcstep, so is - not altered here. - """ - - if self.nbeads == 1: - pass - else: - pq = np.zeros((2,self.natoms*3),float) - sm = depstrip(self.beads.sm3)[0] - prop_pq = depstrip(self.prop_pq) - for k in range(1,self.nbeads): - pq[0,:] = depstrip(self.pnm)[k]/sm - pq[1,:] = depstrip(self.qnm)[k]*sm - pq = np.dot(prop_pq[k],pq) - self.qnm[k] = pq[1,:]/sm - self.pnm[k] = pq[0,:]*sm - - def get_kins(self): - """Gets the MD kinetic energy for all the normal modes. - - Returns: - A list of the kinetic energy for each NM. - """ - - kmd = np.zeros(self.nbeads,float) - sm = depstrip(self.beads.sm3[0]) - pnm = depstrip(self.pnm) - nmf = depstrip(self.nm_factor) - - # computes the MD ke in the normal modes representation, to properly account for CMD mass scaling - for b in range(self.nbeads): - sp = pnm[b]/sm # mass-scaled momentum of b-th NM - kmd[b] = np.dot(sp,sp)*0.5/nmf[b] # include the partially adiabatic CMD mass scaling - - return kmd - - def get_kin(self): - """Gets the total MD kinetic energy. - - Note that this does not correspond to the quantum kinetic energy estimate - for the system. - - Returns: - The sum of the kinetic energy of each NM in the path. - """ - - return self.kins.sum() - - def get_kstress(self): - """Calculates the total MD kinetic stress tensor. - - Note that this does not correspond to the quantum kinetic stress tensor - estimate for the system. - - Returns: - The sum of the MD kinetic stress tensor contributions from each NM. - """ - - kmd = np.zeros((3,3),float) - sm = depstrip(self.beads.sm3[0]) - pnm = depstrip(self.pnm) - nmf = depstrip(self.nm_factor) - - for b in range(self.nbeads): - sp = pnm[b]/sm # mass-scaled momentum of b-th NM - - for i in range(3): - for j in range(3): - # computes the outer product of the p of various normal modes - # singling out Cartesian components to build the tensor - # also takes care of the possibility of having non-RPMD masses - kmd[i,j] += np.dot(sp[i:3*self.natoms:3],sp[j:3*self.natoms:3])/nmf[b] - - return kmd diff --git a/tools/i-pi/ipi/engine/outputs.py b/tools/i-pi/ipi/engine/outputs.py deleted file mode 100644 index 7d6e7587b5..0000000000 --- a/tools/i-pi/ipi/engine/outputs.py +++ /dev/null @@ -1,378 +0,0 @@ -"""Classes to deal with output of simulation data. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Holds classes to deal with the output of different properties, trajectories -and the restart files. - -Classes: - PropertyOutput: Deals with outputting properties. - TrajectoryOutput: Deals with outputting trajectories. - CheckpointOutput: Deals with outputting restart files. -""" - -import os -import numpy as np -import ipi.inputs.simulation -from ipi.utils.depend import * -from ipi.utils.io.io_xml import * -from ipi.engine.properties import getkey - -__all__ = [ 'PropertyOutput', 'TrajectoryOutput', 'CheckpointOutput' ] - -class PropertyOutput(dobject): - """Class dealing with outputting a set of properties to file. - - Does not do any calculation, just manages opening a file, getting data - from a Properties object and outputting with the desired stride. - - Attributes: - filename: The name of the file to output to. - outlist: A list of the properties to be output. - stride: The number of steps that should be taken between outputting the - data to file. - flush: How often we should flush to disk. - nout: Number of steps since data was last flushed. - out: The output stream on which to output the properties. - simul: The simulation object to get the data to be output from. - """ - - - def __init__(self, filename="out", stride=1, flush=1, outlist=None): - """Initializes a property output stream opening the corresponding - file name. - - Also writes out headers. - - Args: - filename: A string giving the name of the file to be output to. - stride: An integer giving how many steps should be taken between - outputting the data to file. - flush: Number of writes to file between flushing data. - outlist: A list of all the properties that should be output. - """ - - if outlist is None: - outlist = np.zeros(0,np.dtype('|S1024')) - self.filename = filename - self.outlist = np.asarray(outlist,np.dtype('|S1024')) - self.stride = stride - self.flush = flush - self.nout = 0 - self.out = None - - def bind(self, simul): - """Binds output proxy to simulation object. - - Args: - simul: A simulation object to be bound. - """ - - self.simul = simul - - # Checks as soon as possible if some asked-for properties are - # missing or misspelled - for what in self.outlist: - key = getkey(what) - if not key in self.simul.properties.property_dict.keys(): - print "Computable properties list: ", self.simul.properties.property_dict.keys() - raise KeyError(key + " is not a recognized property") - - self.open_stream() - - def open_stream(self): - """Opens the output stream.""" - - try: - self.out = open(self.filename, "a") - except: - raise ValueError("Could not open file " + self.filename + " for output") - - # print nice header if information is available on the properties - if (self.simul.step == 0) : - icol = 1 - for what in self.outlist: - ohead = "# " - key = getkey(what) - prop = self.simul.properties.property_dict[key] - - if "size" in prop and prop["size"] > 1: - ohead += "cols. %3d-%-3d" % ( icol, icol+prop["size"] - 1 ) - icol += prop["size"] - else: - ohead += "column %3d " % ( icol ) - icol += 1 - ohead += " --> %s " % (what) - if "help" in prop: - ohead += ": " + prop["help"] - self.out.write(ohead + "\n") - - def close_stream(): - """Closes the output stream.""" - - self.out.close() - - def write(self): - """Outputs the required properties of the system. - - Note that properties are outputted using the same format as for the - output to the xml checkpoint files, as specified in io_xml. - - Raises: - KeyError: Raised if one of the properties specified in the output list - are not contained in the property_dict member of properties. - """ - - if not (self.simul.step + 1) % self.stride == 0: - return - self.out.write(" ") - for what in self.outlist: - try: - quantity = self.simul.properties[what] - except KeyError: - raise KeyError(what + " is not a recognized property") - if not hasattr(quantity,"__len__") : - self.out.write(write_type(float, quantity) + " ") - else: - for el in quantity: - self.out.write(write_type(float, el) + " ") - - self.out.write("\n") - - self.nout += 1 - if self.flush > 0 and self.nout >= self.flush : - self.out.flush() - os.fsync(self.out) # we REALLY want to print out! pretty please OS let us do it. - self.nout = 0 - - -class TrajectoryOutput(dobject): - """Class dealing with outputting atom-based properties as a - trajectory file. - - Does not do any calculation, just manages opening a file, getting data - from a Trajectories object and outputting with the desired stride. - - Attributes: - filename: The (base) name of the file to output to. - format: The format of the trajectory file to be created. - what: The trajectory that needs to be output. - stride: The number of steps that should be taken between outputting the - data to file. - out: The output stream on which to output the trajectories. - flush: How often we should flush to disk. - nout: Number of steps since data was last flushed. - ibead: Index of the replica to print the trajectory of. - cell_units: The units that the cell parameters are given in. - simul: The simulation object to get the data to be output from. - """ - - def __init__(self, filename="out", stride=1, flush=1, what="", format="xyz", cell_units="atomic_unit", ibead=-1): - """ Initializes a property output stream opening the corresponding - file name. - - Also writes out headers. - - Args: - filename: A string giving the name of the file to be output to. - stride: An integer giving how many steps should be taken between - outputting the data to file. - flush: How often we should flush to disk - what: A string specifying what trajectory should be output. - format: A string specifying the type of trajectory file to be created. - cell_units: A string specifying the units that the cell parameters are - given in. - ibead: If positive, prints out only the selected bead. If negative, prints out one file per bead. - """ - - self.filename = filename - self.what = what - self.stride = stride - self.flush = flush - self.ibead = ibead - self.format = format - self.cell_units = cell_units - self.out = None - self.nout = 0 - - def bind(self, simul): - """Binds output proxy to simulation object. - - Args: - simul: A simulation object to be bound. - """ - - self.simul = simul - - # Checks as soon as possible if some asked-for trajs are missing or misspelled - key = getkey(self.what) - if not key in self.simul.trajs.traj_dict.keys(): - print "Computable trajectories list: ", self.simul.trajs.traj_dict.keys() - raise KeyError(key + " is not a recognized output trajectory") - - self.open_stream() - - def open_stream(self): - """Opens the output stream(s).""" - - if getkey(self.what) in [ "positions", "velocities", "forces", "extras" ]: - # must write out trajectories for each bead, so must create b streams - self.out = [] - for b in range(self.simul.beads.nbeads): - # zero-padded bead number - padb = ( ("%0" + str(int(1 + np.floor(np.log(self.simul.beads.nbeads)/np.log(10)))) + "d") % (b) ) - try: - if (self.ibead < 0 or self.ibead == b): - if getkey(self.what) == "extras": - self.out.append(open(self.filename + "_" + padb, "a")) - else: - self.out.append(open(self.filename + "_" + padb + "." + self.format, "a")) - else: - self.out.append(None) # creates null outputs if a - # single bead output is chosen - except: - raise ValueError("Could not open file " + self.filename + "_" + padb + "." + self.format + " for output") - else: - try: - self.out = ( open(self.filename + "." + self.format, "a") ) - except: - raise ValueError("Could not open file " + self.filename + "." + self.format + " for output") - - def close_stream(): - """Closes the output stream.""" - - if hasattr(self.out, "__getitem__"): - for o in self.out: - o.close() - else: - self.out.close() - - def write(self): - """Writes out the required trajectories.""" - - if not (self.simul.step + 1) % self.stride == 0: - return - - doflush = False - self.nout += 1 - if self.flush > 0 and self.nout >= self.flush : - doflush = True - self.nout = 0 - - # quick-and-dirty way to check if a trajectory is "global" or per-bead - # Checks to see if there is a list of files or just a single file. - if hasattr(self.out, "__getitem__"): - if self.ibead < 0: - for b in range(len(self.out)): - self.simul.trajs.print_traj(self.what, self.out[b], b, format=self.format, cell_units=self.cell_units, flush=doflush) - elif self.ibead < len(self.out): - self.simul.trajs.print_traj(self.what, self.out[self.ibead], self.ibead, format=self.format, cell_units=self.cell_units, flush=doflush) - else: - raise ValueError("Selected bead index " + str(self.ibead) + " does not exist for trajectory " + self.what) - else: - self.simul.trajs.print_traj(self.what, self.out, b=0, format=self.format, cell_units=self.cell_units, flush=doflush) - - -class CheckpointOutput(dobject): - """Class dealing with outputting checkpoints. - - Saves the complete status of the simulation at regular intervals. - - Attributes: - filename: The (base) name of the file to output to. - step: the number of times a checkpoint has been written out. - stride: The number of steps that should be taken between outputting the - data to file. - overwrite: If True, the checkpoint file is overwritten at each output. - If False, will output to 'filename_step'. Note that no check is done - on whether 'filename_step' exists already. - simul: The simulation object to get the data to be output from. - status: An input simulation object used to write out the checkpoint file. - """ - - - def __init__(self, filename="restart", stride=1000, overwrite=True, step=0): - """Initializes a checkpoint output proxy. - - Args: - filename: A string giving the name of the file to be output to. - stride: An integer giving how many steps should be taken between - outputting the data to file. - overwrite: If True, the checkpoint file is overwritten at each output. - If False, will output to 'filename_step'. Note that no check is done - on whether 'filename_step' exists already. - step: The number of checkpoint files that have been created so far. - """ - - self.filename = filename - self.step = step - self.stride = stride - self.overwrite = overwrite - - def bind(self, simul): - """Binds output proxy to simulation object. - - Args: - simul: A simulation object to be bound. - """ - - self.simul = simul - self.status = ipi.inputs.simulation.InputSimulation() - self.status.store(simul) - - def store(self): - """Stores the current simulation status. - - Used so that, if halfway through a step a kill signal is received, - we can output a checkpoint file corresponding to the beginning of the - current step, which is the last time that both the velocities and - positions would have been consistent. - """ - - self.status.store(self.simul) - - def write(self, store=True): - """Writes out the required trajectories. - - Used for both the checkpoint files and the soft-exit restart file. - We have slightly different behavior for these two different types of - checkpoint file, as the soft-exit files have their store() function - called automatically, and we do not want this to be updated as the - status of the simulation after a soft-exit call is unlikely to be in - a consistent state. On the other hand, the standard checkpoint files - are not automatically updated in this way, and we must manually store the - current state of the system before writing them. - - Args: - store: A boolean saying whether the state of the system should be - stored before writing the checkpoint file. - """ - - if not (self.simul.step + 1) % self.stride == 0: - return - - if self.overwrite: - filename = self.filename - else: - filename = self.filename + "_" + str(self.step) - - if store: - self.step += 1 # advances the step counter before saving, so next time the correct index will be loaded. - self.store() - check_file = open(filename, "w") - check_file.write(self.status.write(name="simulation")) - check_file.close() diff --git a/tools/i-pi/ipi/engine/properties.py b/tools/i-pi/ipi/engine/properties.py deleted file mode 100644 index 48b0c00ecc..0000000000 --- a/tools/i-pi/ipi/engine/properties.py +++ /dev/null @@ -1,1273 +0,0 @@ -"""Holds the class which computes important properties of the system, and -prepares them for output. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - Properties: This is the class that holds all the algorithms to calculate - the important properties that should be output. - Trajectories: This class deals with outputting all position data in the - appropriate format. - -Functions: - getkey: This function strips the units and argument list specification - from a string specifying an output parameter. - getall: This function gives the keyword, units and argument list - specification from a string specifying an output parameter. - help_latex: This returns a string that can be used in the manual to - specify the different available outputs. -""" - -__all__ = ['Properties', 'Trajectories', 'getkey', 'getall', 'help_latex'] - -import os -import numpy as np -from ipi.utils.messages import verbosity, info, warning -from ipi.utils.depend import * -from ipi.utils.units import Constants, unit_to_internal, unit_to_user -from ipi.utils.mathtools import logsumlog, h2abc_deg -from ipi.utils.io import * -from ipi.engine.atoms import * -from ipi.engine.cell import * -from ipi.engine.ensembles import * -from ipi.engine.forces import * - -def getkey(pstring): - """Strips units and argument lists from a property/trajectory keyword. - - Args: - pstring: The string input by the user that specifies an output, - which in general will specify units and argument lists. - - Returns: A string giving the keyword for the property, stripped of the - argument lists and units key words. - """ - - pa = pstring.find('(') - if pa < 0: - pa = len(pstring) - pu = pstring.find('{') - if pu < 0: - pu = len(pstring) - return pstring[0:min(pa,pu)].strip() - -def getall(pstring): - """Returns the keyword, units and argument list separately. - - Args: - pstring: The string input by the user that specifies an output, - which in general will specify units and argument lists. - - Returns: A tuple giving the keyword for the property, and its units - argument list and key word argument list. - """ - - unit = "" - arglist = () - kwarglist = {} - unstart = len(pstring) - argstart = unstart - - if '}' in pstring: - # the property has a user-defined unit - unstart = pstring.find('{') - unstop = pstring.find('}', unstart) - if unstop == -1: - raise ValueError("Incorrect format in units specification " + pstring) - unit = pstring[unstart+1:unstop] - if '(' in pstring: - # If the property has additional arguments - argstart = pstring.find('(') - argstop = pstring.find(')', argstart) - if argstop == -1: - raise ValueError("Incorrect format in argument list " + pstring) - - argstr = pstring[argstart:argstop+1] - arglist = io_xml.read_tuple(argstr, delims="()", split=";", arg_type=str) - for arg in arglist: - # If a keyword argument is used - equals = arg.find('=') - if equals >= 0: - kwarglist[arg[0:equals].strip()] = arg[equals+1:].strip() - arglist = tuple(a for a in arglist if not a == arg) - - pstring = pstring[0:min(unstart,argstart)].strip() # strips the arguments from pstring name - - return (pstring, unit, arglist, kwarglist) - -def help_latex(idict, standalone=True): - """Function to generate a LaTeX formatted file. - - Args: - idict: Either property_dict or traj_dict, to be used to - generate the help file. - standalone: A boolean giving whether the latex file produced will be a - stand-alone document, or will be intended as a section of a larger - document with cross-references between the different sections. - - Returns: - A LaTeX formatted string. - """ - - rstr = "" - if standalone: - #assumes that it is a stand-alone document, so must have document - #options. - rstr += r"\documentclass[12pt,fleqn]{report}" - rstr += r""" -\usepackage{etoolbox} -\usepackage{suffix} - -\newcommand{\ipiitem}[3]{% -\ifblank{#1}{}{\ifstrequal{#1}{\underline{}}{}{ -{\noindent\textbf{#1}:\rule{0.0pt}{1.05\baselineskip}\quad}}}% uses a strut to add a bit of vertical space -{#2}\parskip=0pt\par -\ifblank{#3}{}% -{ {\hfill\raggedleft\textit{\small #3}\par} } -} -""" - rstr += "\n\\begin{document}\n" - rstr += "The following are the different allowable outputs:\n\\par" - - for out in sorted(idict): - rstr += "\\ipiitem{" + out + "}" - if "longhelp" in idict[out]: - rstr += "{" + idict[out]['longhelp'] +"}" - else: - rstr += "{" + idict[out]['help'] +"}" - - #see if there are additional attributes to print out - xstr = "" - if "dimension" in idict[out] and idict[out]['dimension'] != "undefined": #doesn't print out dimension if not necessary. - xstr += "dimension: " + idict[out]['dimension'] + '; ' - if "size" in idict[out]: - xstr += "size: " + str(idict[out]['size']) +"; " - rstr += "{" + xstr + "}" - - if standalone: - #ends the created document if it is not part of a larger document - rstr += "\\end{document}" - - # Some escape characters are necessary for the proper latex formatting - rstr = rstr.replace('_', '\\_') - rstr = rstr.replace('\\\\_', '\\_') - rstr = rstr.replace('...', '\\ldots ') - rstr = rstr.replace('<', '$<$') - rstr = rstr.replace('>', '$>$') - rstr = rstr.replace('[', '$[$') - rstr = rstr.replace(']', '$]$') - - return rstr - - -class Properties(dobject): - """A proxy to compute and output properties of the system. - - Takes the fundamental properties calculated during the simulation, and - prepares them for output. It also contains simple algorithms to calculate - other properties not calculated during the simulation itself, so that - these can also be output. - - Attributes: - fd_delta: A float giving the size of the finite difference - parameter used in the Yamamoto kinetic energy estimator. Defaults - to _DEFAULT_FINDIFF. - _DEFAULT_FDERROR: A float giving the size of the minimum precision - allowed for the finite difference calculation in the Yamamoto kinetic - energy estimator. - _DEFAULT_MINFID: A float giving the maximum displacement in the Yamamoto - kinetic energy estimator. - dbeads: A dummy Beads object used in the Yamamoto kinetic energy - estimator. - dforces: A dummy Forces object used in the Yamamoto kinetic energy - estimator. - simul: The Simulation object containing the data to be output. - ensemble: An ensemble object giving the objects necessary for producing - the correct ensemble. - beads: A beads object giving the atoms positions. - nm: A normal modes object giving the normal mode representation. - cell: A cell object giving the system box. - forces: A forcefield object giving the force calculator for each - replica of the system. - property_dict: A dictionary containing all the properties that can be - output. - """ - - _DEFAULT_FINDIFF = 1e-5 - _DEFAULT_FDERROR = 1e-9 - _DEFAULT_MINFID = 1e-12 - - def __init__(self): - """Initializes Properties.""" - - self.property_dict = { - "step": { "dimension" : "number", - "help" : "The current simulation time step.", - 'func': (lambda: (1 + self.simul.step))}, - "time": { "dimension": "time", - "help": "The elapsed simulation time.", - 'func': (lambda: (1 + self.simul.step)*self.ensemble.dt)}, - "temperature": {"dimension": "temperature", - "help": "The current temperature, as obtained from the MD kinetic energy.", - "longhelp" : """The current temperature, as obtained from the MD kinetic energy of the (extended) - ring polymer. Takes a single, optional argument 'atom', which can be either an - atom label or an index (zero-based) to specify which species or individual atom - to output the temperature of. If not specified, all atoms are used and averaged.""", - 'func': self.get_temp }, - "density": { "dimension": "density", - "help": "The mass density of the physical system.", - 'func': (lambda: self.beads.m.sum()/self.cell.V)}, - "volume": { "dimension": "volume", - "help": "The volume of the cell box.", - 'func': (lambda: self.cell.V) }, - "cell_h": { "dimension" : "length", - "help": "The simulation cell as a matrix. Returns the 6 non-zero components in the form [xx, yy, zz, xy, xz, yz].", - "size": 6, - "func": (lambda: self.tensor2vec(self.cell.h))}, - "cell_abcABC": {"dimension" : "undefined", - "help": "The lengths of the cell vectors and the angles between them in degrees as a list of the form [a, b, c, A, B, C]", - "longhelp": """The lengths of the cell vectors and the angles between them in degrees as a list of the - form [a, b, c, A, B, C], where A is the angle between the sides of length b and c in degrees, and B and C - are defined similarly. Since the output mixes different units, a, b and c can only be output in bohr.""", - "size": 6, - 'func': (lambda: np.asarray(h2abc_deg(self.cell.h)))}, - "conserved": { "dimension": "energy", - "help": "The value of the conserved energy quantity per bead.", - 'func': (lambda: self.ensemble.econs/float(self.beads.nbeads))}, - "potential": { "dimension" : "energy", - "help": "The physical system potential energy.", - 'func': (lambda: self.forces.pot/self.beads.nbeads)}, - "spring": { "dimension" : "energy", - "help": "The total spring potential energy between the beads of all the ring polymers in the system.", - 'func': (lambda: self.beads.vpath*self.nm.omegan2/self.beads.nbeads)}, - "kinetic_md": {"dimension" : "energy", - "help": "The kinetic energy of the (extended) classical system.", - "longhelp" : """The kinetic energy of the (extended) classical system. Takes an argument 'atom', - which can be either an atom label or index (zero based) to specify which species to find the - kinetic energy of. If not specified, all atoms are used.""", - 'func': self.get_kinmd}, - "kinetic_cv": {"dimension" : "energy", - "help": "The centroid-virial quantum kinetic energy of the physical system.", - "longhelp": """The centroid-virial quantum kinetic energy of the physical system. - Takes an argument 'atom', which can be either an atom label or index (zero based) - to specify which species to find the kinetic energy of. If not specified, all atoms are used.""", - 'func': self.get_kincv}, - "kinetic_tens":{"dimension" : "energy", - "help" : "The centroid-virial quantum kinetic energy tensor of the physical system.", - "longhelp" : """The centroid-virial quantum kinetic energy tensor of the physical system. - Returns the 6 independent components in the form [xx, yy, zz, xy, xz, yz]. Takes an - argument 'atom', which can be either an atom label or index (zero based) to specify - which species to find the kinetic tensor components of. If not specified, all atoms are used.""", - "size" : 6, - "func" : self.get_ktens}, - "kinetic_ij": {"dimension" : "energy", - "help" : "The centroid-virial off-diagonal quantum kinetic energy tensor of the physical system.", - "longhelp" : """The centroid-virial off-diagonal quantum kinetic energy tensor of the physical system. - This computes the cross terms between atoms i and atom j, whose average is . - Returns the 6 independent components in the form [xx, yy, zz, xy, xz, yz]. Takes arguments 'i' and 'j', - which give the indices of the two desired atoms.""", - "size" : 6, - "func" : self.get_kij}, - "r_gyration": { "dimension" : "length", - "help" : "The average radius of gyration of the selected ring polymers.", - "longhelp" : """The average radius of gyration of the selected ring polymers. Takes an - argument 'atom', which can be either an atom label or index (zero based) to specify which - species to find the radius of gyration of. If not specified, all atoms are used and averaged.""", - "func": self.get_rg}, - "atom_x": { "dimension" : "length", - "help": "The position (x,y,z) of a particle given its index.", - "longhelp" : """The position (x,y,z) of a particle given its index. Takes arguments index - and bead (both zero based). If bead is not specified, refers to the centroid.""", - "size" : 3, - "func" : (lambda atom="", bead="-1": self.get_atom_vec(self.beads.q, atom=atom, bead=bead))}, - "atom_v": { "dimension" : "velocity", - "help": "The velocity (x,y,z) of a particle given its index.", - "longhelp": """The velocity (x,y,z) of a particle given its index. Takes arguments index - and bead (both zero based). If bead is not specified, refers to the centroid.""", - "size" : 3, - "func" : (lambda atom="", bead="-1": self.get_atom_vec(self.beads.p/self.beads.m3, atom=atom, bead=bead))}, - "atom_p": { "dimension" : "momentum", - "help": "The momentum (x,y,z) of a particle given its index.", - "longhelp": """The momentum (x,y,z) of a particle given its index. Takes arguments index - and bead (both zero based). If bead is not specified, refers to the centroid.""", - "size" : 3, - "func" : (lambda atom="", bead="-1": self.get_atom_vec(self.beads.p, atom=atom, bead=bead))}, - "atom_f": { "dimension" : "force", - "help": "The force (x,y,z) acting on a particle given its index.", - "longhelp": """The force (x,y,z) acting on a particle given its index. Takes arguments index - and bead (both zero based). If bead is not specified, refers to the centroid.""", - "size" : 3, - "func" : (lambda atom="", bead="-1": self.get_atom_vec(self.forces.f, atom=atom, bead=bead))}, - "stress_md": { "dimension": "pressure", - "size" : 6, - "help": "The total stress tensor of the (extended) classical system.", - "longhelp": """The total stress tensor of the (extended) classical system. Returns the 6 - independent components in the form [xx, yy, zz, xy, xz, yz].""", - "func": (lambda: self.tensor2vec((self.forces.vir + self.nm.kstress)/self.cell.V))}, - "pressure_md": {"dimension": "pressure", - "help": "The pressure of the (extended) classical system.", - "func": (lambda: np.trace((self.forces.vir + self.nm.kstress)/(3.0*self.cell.V)))}, - "kstress_md": {"dimension": "pressure", - "size" : 6, - "help": "The kinetic stress tensor of the (extended) classical system.", - "longhelp": """The kinetic stress tensor of the (extended) classical system. Returns the 6 - independent components in the form [xx, yy, zz, xy, xz, yz].""", - "func": (lambda: self.tensor2vec(self.nm.kstress/self.cell.V))}, - "virial_md": { "dimension": "pressure", - "size" : 6, - "help": "The virial tensor of the (extended) classical system.", - "longhelp": """The virial tensor of the (extended) classical system. Returns the 6 - independent components in the form [xx, yy, zz, xy, xz, yz].""", - "func": (lambda: self.tensor2vec(self.forces.vir/self.cell.V))}, - "stress_cv": { "dimension": "pressure", - "size" : 6, - "help": "The total quantum estimator for the stress tensor of the physical system.", - "longhelp": """The total quantum estimator for the stress tensor of the physical system. Returns the - 6 independent components in the form [xx, yy, zz, xy, xz, yz].""", - "func": (lambda: self.tensor2vec(self.forces.vir + self.kstress_cv())/(self.cell.V*self.beads.nbeads))}, - "pressure_cv": {"dimension": "pressure", - "help": "The quantum estimator for pressure of the physical system.", - "func": (lambda: np.trace(self.forces.vir + self.kstress_cv())/(3.0*self.cell.V*self.beads.nbeads))}, - "kstress_cv": {"dimension": "pressure", - "size" : 6, - "help": "The quantum estimator for the kinetic stress tensor of the physical system.", - "longhelp": """The quantum estimator for the kinetic stress tensor of the physical system. - Returns the 6 independent components in the form [xx, yy, zz, xy, xz, yz].""", - "func": (lambda: self.tensor2vec(self.kstress_cv()/(self.cell.V*self.beads.nbeads)))}, - "virial_cv": { "dimension": "pressure", - "size" : 6, - "help": "The quantum estimator for the virial stress tensor of the physical system.", - "longhelp": """The quantum estimator for the virial stress tensor of the physical system. - Returns the 6 independent components in the form [xx, yy, zz, xy, xz, yz].""", - "func": (lambda: self.tensor2vec(self.forces.vir/(self.cell.V*self.beads.nbeads)))}, - "displacedpath": { "dimension": "undefined", - "help": "The displaced path end-to-end distribution estimator", - "longhelp": """This is the estimator for the end-to-end distribution, that can be used to calculate the - particle momentum distribution as described in in L. Lin, J. A. Morrone, R. Car and M. Parrinello, - 105, 110602 (2010), Phys. Rev. Lett. Takes arguments 'ux', 'uy' and 'uz', which are the components of - the path opening vector. Also takes an argument 'atom', which can be either an atom label or index - (zero based) to specify which species to find the end-to-end distribution estimator for. If not - specified, all atoms are used. Note that one atom is computed at a time, and that each path opening - operation costs as much as a PIMD step. Returns the average over the selected atoms of the estimator of - exp(-U(u)) for each frame.""", - "func": self.get_linlin}, - "scaledcoords": { "dimension": "undefined", - "help" : "The scaled coordinates estimators that can be used to compute energy and heat capacity", - "longhelp": """Returns the estimators that are required to evaluate the scaled-coordinates estimators - for total energy and heat capacity, as described in T. M. Yamamoto, - J. Chem. Phys., 104101, 123 (2005). Returns eps_v and eps_v', as defined in that paper. - As the two estimators have a different dimensions, this can only be output in atomic units. - Takes one argument, 'fd_delta', which gives the value of the finite difference parameter used - - which defaults to """+ str(-self._DEFAULT_FINDIFF) + """. If the value of 'fd_delta' is negative, - then its magnitude will be reduced automatically by the code if the finite difference error - becomes too large.""", - 'func': self.get_yama_estimators, - "size": 2}, - "isotope_scfep": {"dimension": "undefined", - "size": 7, - 'func': self.get_isotope_yama, - "help": "The scaled-coordinates free energy perturbation scaled mass KE estimator.", - "longhelp" : """Returns the (many) terms needed to compute the scaled-coordinates free energy - perturbation scaled mass KE estimator (M. Ceriotti, T. Markland, J. Chem. Phys. 138, 014112 (2013)). - Takes two arguments, 'alpha' and 'atom', which give the - scaled mass parameter and the atom of interest respectively, and default to '1.0' and ''. The - 'atom' argument can either be the label of a particular kind of atom, or an index (zero based) - of a specific atom. This property computes, for each atom in the selection, an estimator for - the kinetic energy it would have had if it had the mass scaled by alpha. The 7 numbers output - are the average over the selected atoms of the log of the weights , the average of the - squares , the average of the un-weighted scaled-coordinates kinetic energies - and of the squares , the log sum of the weights LW=ln(sum(e**(-h))), the sum of the - re-weighted kinetic energies, stored as a log modulus and sign, LTW=ln(abs(sum(T_CV e**(-h)))) - STW=sign(sum(T_CV e**(-h))). In practice, the best estimate of the estimator can be computed - as [sum_i exp(LTW_i)*STW_i]/[sum_i exp(LW_i)]. The other terms can be used to compute diagnostics - for the statistical accuracy of the re-weighting process. Note that evaluating this estimator costs - as much as a PIMD step for each atom in the list. The elements that are output have different - units, so the output can be only in atomic units.""" }, - "isotope_tdfep": {"dimension" : "undefined", - "size" : 7, - 'func': self.get_isotope_thermo, - "help": "The thermodynamic free energy perturbation scaled mass KE estimator.", - "longhelp" : """Returns the (many) terms needed to compute the thermodynamic free energy - perturbation scaled mass KE estimator (M. Ceriotti, T. Markland, J. Chem. Phys. 138, 014112 (2013)). - Takes two arguments, 'alpha' and 'atom', which give the - scaled mass parameter and the atom of interest respectively, and default to '1.0' and ''. The - 'atom' argument can either be the label of a particular kind of atom, or an index (zero based) - of a specific atom. This property computes, for each atom in the selection, an estimator for - the kinetic energy it would have had if it had the mass scaled by alpha. The 7 numbers output - are the average over the selected atoms of the log of the weights , the average of the - squares , the average of the un-weighted scaled-coordinates kinetic energies - and of the squares , the log sum of the weights LW=ln(sum(e**(-h))), the sum of the - re-weighted kinetic energies, stored as a log modulus and sign, LTW=ln(abs(sum(T_CV e**(-h)))) - STW=sign(sum(T_CV e**(-h))). In practice, the best estimate of the estimator can be computed - as [sum_i exp(LTW_i)*STW_i]/[sum_i exp(LW_i)]. The other terms can be used to compute diagnostics - for the statistical accuracy of the re-weighting process. Evaluating this estimator is inexpensive, - but typically the statistical accuracy is worse than with the scaled coordinates estimator. - The elements that are output have different - units, so the output can be only in atomic units.""" } - } - - def bind(self, simul): - """Binds the necessary objects from the simulation to calculate the - required properties. - - Args: - simul: The Simulation object to be bound. - """ - - self.ensemble = simul.ensemble - self.beads = simul.beads - self.nm = simul.nm - self.cell = simul.cell - self.forces = simul.forces - self.simul = simul - # dummy beads and forcefield objects so that we can use scaled and - # displaced path estimators without changing the simulation bead - # coordinates - self.dbeads = simul.beads.copy() - self.dforces = Forces() - self.dforces.bind(self.dbeads, self.simul.cell, self.simul.flist) - - def __getitem__(self, key): - """Retrieves the item given by key. - - Note that if the key contains a string (arg1; arg2; ... ) - then it will pass the appropriate positional arguments to the - calculation function of the property. Note the brackets and - the semi-colon separators. If instead we have the syntax - (arg1=val1;arg2; ... ), then the keyword/value pair (arg1,val1) - will be added to the keyword argument list. The appropriate key word - arguments will then be passed to the calculation function instead. - - Similarly, if the key contains a string {unit}, then it will take - the string 'unit' and use it to define the units that the property - is output in. - - Args: - key: A string contained in property_dict. - - Returns: - The property labeled by the keyword key, along with its unit - keyword, and the argument lists for the function used to calculate - the property specified by the keyword key. - """ - - (key, unit, arglist, kwarglist) = getall(key) - pkey = self.property_dict[key] - - #pkey["func"](*arglist,**kwarglist) gives the value of the property - #in atomic units. unit_to_user() returns the value in the user - #specified units. - if "dimension" in pkey and unit != "": - return unit_to_user(pkey["dimension"], unit, pkey["func"](*arglist,**kwarglist)) - else: - return pkey["func"](*arglist,**kwarglist) - - def tensor2vec(self, tensor): - """Takes a 3*3 symmetric tensor and returns it as a 1D array, - containing the elements [xx, yy, zz, xy, xz, yz]. - """ - - return np.array([tensor[0,0], tensor[1,1], tensor[2,2], tensor[0,1], tensor[0,2], tensor[1,2]]) - - def get_atom_vec(self, prop_vec, atom="", bead="-1"): - """Gives a vector for one atom. - - Args: - prop_vec: An array from which to take the atomic vector from. - atom: The index of the atom for which the vector will - be output. - bead: The index of the replica of the atom for which the - vector will be output. If less than 0, then the centroid is used. - """ - - if atom == "": - raise IndexError("Must specify the index for atom_vec property") - atom = int(atom) - bead = int(bead) - if atom >= self.beads.natoms: - raise IndexError("Cannot output atom_vec property as atom index %d is larger than the number of atoms" % atom) - if bead >= self.beads.nbeads: - raise IndexError("Cannot output atom_vec property as bead index %d is larger than the number of beads" % bead) - - if bead < 0: - atom_vec = np.zeros(3) - for b in range(self.beads.nbeads): - atom_vec += prop_vec[b,3*atom:3*(atom+1)] - return atom_vec/float(self.beads.nbeads) - else: - return prop_vec[bead,3*atom:3*(atom+1)] - - def get_temp(self, atom=""): - """Calculates the MD kinetic temperature. - - Note that in the case that the centre of mass constraint there will be - 3 fewer degrees of freedom than without, so this has to be taken into - account when calculating the kinetic temperature. - - Args: - atom: If given, specifies the atom to give the temperature - for. If not, then the simulation temperature. - """ - - if self.ensemble.fixcom: - mdof = 3 - else: - mdof = 0 - - if atom == "": - # use the KE computed in the NM representation in order to avoid problems when mass scaling is used - kedof = self.get_kinmd()/(3*self.beads.natoms*self.beads.nbeads - mdof) - else: - try: - #iatom gives the index of the atom to be studied - iatom = int(atom) - latom = "" - if iatom >= self.beads.natoms: - raise IndexError("Cannot output temperature as atom index %d is larger than the number of atoms" % iatom) - except ValueError: - #here 'atom' is a label rather than an index which is stored in latom - iatom = -1 - latom = atom - - ncount = 0 - for i in range(self.beads.natoms): - if (iatom == i or latom == self.beads.names[i]): - ncount += 1 - - if ncount == 0: - raise IndexError("Couldn't find an atom which matched the argument of temperature") - # "spreads" the COM removal correction evenly over all the atoms... - kedof = self.get_kinmd(atom)/ncount*(self.beads.natoms/(3.0*self.beads.natoms*self.beads.nbeads - mdof)) - - return kedof/(0.5*Constants.kb) - - def get_kincv(self, atom=""): - """Calculates the quantum centroid virial kinetic energy estimator. - - Args: - atom: If given, specifies the atom to give the kinetic energy - for. If not, the system kinetic energy is given. - """ - - try: - #iatom gives the index of the atom to be studied - iatom = int(atom) - latom = "" - if iatom >= self.beads.natoms: - raise IndexError("Cannot output kinetic energy as atom index %d is larger than the number of atoms" % iatom) - except ValueError: - #here 'atom' is a label rather than an index which is stored in latom - iatom = -1 - latom = atom - - q = depstrip(self.beads.q) - qc = depstrip(self.beads.qc) - f = depstrip(self.forces.f) - - acv = 0.0 - ncount = 0 - for i in range(self.beads.natoms): - if (atom != "" and iatom != i and latom != self.beads.names[i]): - continue - - kcv = 0.0 - k = 3*i - for b in range(self.beads.nbeads): - kcv += (q[b,k] - qc[k])* f[b,k] + (q[b,k+1] - qc[k+1])* f[b,k+1] + (q[b,k+2] - qc[k+2])* f[b,k+2] - kcv *= -0.5/self.beads.nbeads - kcv += 1.5*Constants.kb*self.ensemble.temp - acv += kcv - ncount += 1 - - if ncount == 0: - warning("Couldn't find an atom which matched the argument of kinetic energy, setting to zero.", verbosity.medium) - - return acv - - def get_kinmd(self, atom=""): - """Calculates the classical kinetic energy of the simulation (p^2/2m) - - Args: - atom: If given, specifies the atom to give the kinetic energy - for. If not, the simulation kinetic energy is given. - """ - - if atom == "": - return self.nm.kin/self.beads.nbeads - else: - try: - #iatom gives the index of the atom to be studied - iatom = int(atom) - latom = "" - if iatom >= self.beads.natoms: - raise IndexError("Cannot output kinetic energy as atom index %d is larger than the number of atoms" % iatom) - except ValueError: - #here 'atom' is a label rather than an index which is stored in latom - iatom = -1 - latom = atom - - pnm = depstrip(self.nm.pnm) - dm3 = depstrip(self.nm.dynm3) - kmd = 0.0 - ncount = 0 - for i in range(self.beads.natoms): - if (atom != "" and iatom != i and latom != self.beads.names[i]): - continue - k = 3*i - for b in range(self.beads.nbeads): - kmd += (pnm[b,k]**2 + pnm[b,k+1]**2 + pnm[b,k+2]**2)/(2.0*dm3[b,k]) - ncount += 1 - - if ncount == 0: - warning("Couldn't find an atom which matched the argument of kinetic energy, setting to zero.", verbosity.medium) - - return kmd/self.beads.nbeads - - def get_ktens(self, atom=""): - """Calculates the quantum centroid virial kinetic energy - TENSOR estimator. - - Args: - atom: The index of the atom for which the kinetic energy tensor - is to be output, or the index of the type of atoms for which - it should be output. - """ - - try: - #iatom gives the index of the atom to be studied - iatom = int(atom) - latom = "" - if iatom >= self.beads.natoms: - raise IndexError("Cannot output kinetic tensor as atom index %d is larger than the number of atoms" % iatom) - except ValueError: - #here 'atom' is a label rather than an index which is stored in latom - iatom = -1 - latom = atom - - tkcv = np.zeros((6),float) - ncount = 0 - for i in range(self.beads.natoms): - if (atom != "" and iatom != i and latom != self.beads.names[i]): - continue - - tkcv += self.get_kij(str(i), str(i)) - ncount += 1 - - if ncount == 0: - warning("Couldn't find an atom which matched the argument of kinetic tensor, setting to zero.", verbosity.medium) - - return tkcv - - def get_kij(self, ni="0", nj="0"): - """Calculates the quantum centroid virial kinetic energy - TENSOR estimator for two possibly different atom indices. - - Args: - ni: The index of atom i. - nj: The index of atom j. - - Returns: - The contribution to the kinetic energy tensor estimator from - the interactions between atom i and atom j. - """ - - i = int(ni) - j = int(nj) - if i >= self.beads.natoms: - raise IndexError("Cannot output kinetic_ij as atom index %d is larger than the number of atoms" % i) - if j >= self.beads.natoms: - raise IndexError("Cannot output kinetic_ij as atom index %d is larger than the number of atoms" % j) - mi = self.beads.m[i] - mj = self.beads.m[j] - ai = 3*i - aj = 3*j - - q = depstrip(self.beads.q) - qc = depstrip(self.beads.qc) - f = depstrip(self.forces.f) - - # I implement this for the most general case. In practice T_ij = /(2sqrt(m_i m_j)) - kcv = np.zeros((6),float) - for b in range(self.beads.nbeads): - kcv[0] += mi*(q[b,ai] - qc[ai]) *f[b,aj] + mj*(q[b,aj] - qc[aj]) *f[b,ai] #Txx - kcv[1] += mi*(q[b,ai+1] - qc[ai+1])*f[b,aj+1] + mj*(q[b,aj+1] - qc[aj+1])*f[b,ai+1] #Tyy - kcv[2] += mi*(q[b,ai+2] - qc[ai+2])*f[b,aj+2] + mj*(q[b,aj+2] - qc[aj+2])*f[b,ai+2] #Tzz - kcv[3] += mi*(q[b,ai] - qc[ai])* f[b,aj+1] + mj*(q[b,aj+1] - qc[aj+1])*f[b,ai] #Txy - kcv[4] += mi*(q[b,ai] - qc[ai])* f[b,aj+2] + mj*(q[b,aj+2] - qc[aj+2])*f[b,ai] #Txz - kcv[5] += mi*(q[b,ai+1] - qc[ai+1])*f[b,aj+2] + mj*(q[b,aj+2] - qc[aj+2])*f[b,ai+1] #Tyz - - kcv *= -0.5/(self.beads.nbeads*2*np.sqrt(mi*mj)) - if i == j: - kcv[0:3] += 0.5*Constants.kb*self.ensemble.temp - - return kcv - - def get_rg(self, atom=""): - """Calculates the radius of gyration of the ring polymers. - - Args: - atom: If given, specifies the atom to give the gyration radius - for. If not, the system average gyration radius is given. - """ - - try: - #iatom gives the index of the atom to be studied - iatom = int(atom) - latom = "" - if iatom >= self.beads.natoms: - raise IndexError("Cannot output gyration radius as atom index %d is larger than the number of atoms" % iatom) - except ValueError: - #here 'atom' is a label rather than an index which is stored in latom - iatom = -1 - latom = atom - - q = depstrip(self.beads.q) - qc = depstrip(self.beads.qc) - nat = self.beads.natoms - nb = self.beads.nbeads - rg_tot = 0.0 - ncount = 0 - for i in range(nat): - if (atom != "" and iatom != i and latom != self.beads.names[i]): - continue - - rg_at = 0.0 - for j in range(nb): - dq = q[j,3*i:3*(i+1)] - qc[3*i:3*(i+1)] - rg_at += np.dot(dq, dq) - ncount += 1 - rg_tot += np.sqrt(rg_at/float(nb)) - - if ncount == 0: - raise IndexError("Couldn't find an atom which matched the argument of r_gyration") - - return rg_tot/float(ncount) - - def kstress_cv(self): - """Calculates the quantum centroid virial kinetic stress tensor - estimator. - - Note that this is not divided by the volume or the number of beads. - - Returns: - A 3*3 tensor with all the components of the tensor. - """ - - kst = np.zeros((3,3),float) - q = depstrip(self.beads.q) - qc = depstrip(self.beads.qc) - pc = depstrip(self.beads.pc) - m = depstrip(self.beads.m) - fall = depstrip(self.forces.f) - na3 = 3*self.beads.natoms - - for b in range(self.beads.nbeads): - for i in range(3): - for j in range(i,3): - kst[i,j] -= np.dot(q[b,i:na3:3] - qc[i:na3:3], - fall[b,j:na3:3]) - - # return the CV estimator MULTIPLIED BY NBEADS -- again for consistency with the virial, kstress_MD, etc... - for i in range(3): - kst[i,i] += self.beads.nbeads * ( np.dot(pc[i:na3:3],pc[i:na3:3]/m) ) - - return kst - - def opening(self, bead): - """Path opening function, used in linlin momentum distribution - estimator. - - Args: - bead: The index of the bead to shift. - """ - - return bead/float(self.beads.nbeads) + 0.5*(1.0/self.beads.nbeads - 1) - - def get_linlin(self, ux="0", uy="0", uz="0", atom=""): - """Calculates the end-to-end distribution for a particular path opening - vector. - - Args: - ux: The x-component of the path opening vector. - uy: The y-component of the path opening vector. - uz: The z-component of the path opening vector. - atom: If given, specifies the atom to give the kinetic energy - for. If not, the simulation kinetic energy is given. - """ - - try: - #iatom gives the index of the atom to be studied - iatom = int(atom) - latom = "" - if iatom >= self.beads.natoms: - raise IndexError("Cannot output linlin estimator as atom index %d is larger than the number of atoms" % iatom) - except ValueError: - #here 'atom' is a label rather than an index which is stored in latom - iatom = -1 - latom = atom - - beta = 1.0/(self.ensemble.temp*Constants.kb) - - u = np.array([float(ux), float(uy), float(uz)]) - u_size = np.dot(u,u) - q = depstrip(self.beads.q) - nat = self.beads.natoms - nb = self.beads.nbeads - nx_tot = 0.0 - ncount = 0 - for i in range(nat): - if (atom != "" and iatom != i and latom != self.beads.names[i]): - continue - - mass = self.beads.m[i] - self.dbeads.q[:] = q - for b in range(nb): - self.dbeads.q[b,3*i:3*(i+1)] += self.opening(b)*u - dV = self.dforces.pot - self.forces.pot - - n0 = np.exp(-mass*u_size/(2.0*beta*Constants.hbar**2)) - nx_tot += n0*np.exp(-dV*beta/float(self.beads.nbeads)) - ncount += 1 - - if ncount == 0: - raise IndexError("Couldn't find an atom which matched the argument of linlin") - - return nx_tot/float(ncount) - - def get_yama_estimators(self, fd_delta= - _DEFAULT_FINDIFF): - """Calculates the quantum scaled coordinate kinetic energy estimator. - - Uses a finite difference method to calculate the estimators - needed to calculate the energy and heat capacity of the system, as - shown in Takeshi M. Yamamoto, Journal of Chemical Physics, - 104101, 123 (2005). Returns both eps_v and eps_v' as defined in - the above article. Note that heat capacity is calculated as - beta**2*kboltzmann*( - **2 - ), and the - energy of the system as . - - Args: - fd_delta: the relative finite difference in temperature to apply in - computing finite-difference quantities. If it is negative, will be - scaled down automatically to avoid discontinuities in the potential. - """ - - dbeta = abs(float(fd_delta)) - beta = 1.0/(Constants.kb*self.ensemble.temp) - - qc = depstrip(self.beads.centroid.q) - q = depstrip(self.beads.q) - v0 = self.forces.pot/self.beads.nbeads - while True: - splus = np.sqrt(1.0 + dbeta) - sminus = np.sqrt(1.0 - dbeta) - - for b in range(self.beads.nbeads): - self.dbeads[b].q = qc*(1.0 - splus) + splus*q[b,:] - vplus = self.dforces.pot/self.beads.nbeads - - for b in range(self.beads.nbeads): - self.dbeads[b].q = qc*(1.0 - sminus) + sminus*q[b,:] - vminus = self.dforces.pot/self.beads.nbeads - - if (fd_delta < 0 and abs((vplus + vminus)/(v0*2) - 1.0) > self._DEFAULT_FDERROR and dbeta > self._DEFAULT_MINFID): - dbeta *= 0.5 - info("Reducing displacement in Yamamoto kinetic estimator", verbosity.low) - continue - else: - eps = ((1.0 + dbeta)*vplus - (1.0 - dbeta)*vminus)/(2*dbeta) - eps += 0.5*(3*self.beads.natoms)/beta - - eps_prime = ((1.0 + dbeta)*vplus + (1.0 - dbeta)*vminus - 2*v0)/(dbeta**2*beta) - eps_prime -= 0.5*(3*self.beads.natoms)/beta**2 - - break - - return np.asarray([eps, eps_prime]) - - def get_isotope_yama(self, alpha="1.0", atom=""): - """Gives the components of the yamamoto scaled-mass KE estimator - for a given atom index. - - Args: - alpha: m'/m the mass ratio - atom: the index of the atom to compute the isotope fractionation - pair for, or a label - - Returns: - a tuple from which one can reconstruct all that is needed to - compute the SMKEE, and its statistical accuracy: - (sum_deltah, sum_ke, log(sum(weights)), log(sum(weight*ke)), - sign(sum(weight*ke)) ) - """ - - try: - #iatom gives the index of the atom to be studied - iatom = int(atom) - latom = "" - if iatom >= self.beads.natoms: - raise IndexError("Cannot output scaled-mass kinetic energy estimator as atom index %d is larger than the number of atoms" % iatom) - except ValueError: - #here 'atom' is a label rather than an index which is stored in latom - iatom = -1 - latom = atom - - alpha = float(alpha) - - atcv = 0.0 - atcv2 = 0.0 - alogr = 0.0 - alogr2 = 0.0 - law = 0.0 - lawke = 0.0 - sawke = 1.0 - ni = 0 - - # strips dependency control since we are not gonna change the true beads in what follows - q = depstrip(self.beads.q) - f = depstrip(self.forces.f) - qc = depstrip(self.beads.qc) - - for i in range(self.beads.natoms): - # selects only the atoms we care about - if (atom != "" and iatom != i and latom != self.beads.names[i]): - continue - - ni += 1 - - # arranges coordinate-scaled beads in a auxiliary beads object - self.dbeads.q[:] = q[:] - for b in range(self.beads.nbeads): - self.dbeads.q[b,3*i:3*(i+1)] = ( qc[3*i:3*(i+1)]+ - np.sqrt(1.0/alpha)*(q[b,3*i:3*(i+1)]-qc[3*i:3*(i+1)]) ) - - tcv = 0.0 - for b in range(self.beads.nbeads): - tcv += np.dot( (self.dbeads.q[b,3*i:3*(i+1)]-self.dbeads.qc[3*i:3*(i+1)]), - self.dforces.f[b,3*i:3*(i+1)] ) - tcv *= -0.5/self.beads.nbeads - tcv += 1.5*Constants.kb*self.simul.ensemble.temp - - logr = (self.dforces.pot-self.forces.pot)/(Constants.kb*self.simul.ensemble.temp*self.beads.nbeads) - - atcv += tcv - atcv2 += tcv*tcv - - alogr += logr - alogr2 += logr*logr; - - #accumulates log averages in a way which preserves accuracy - if (ni == 1): - law = -logr - else: - (law, drop) = logsumlog( (law,1.0), (-logr,1.0)) - - #here we need to take care of the sign of tcv, which might as well be - #negative... almost never but... - if (ni == 1): - lawke = -logr + np.log(abs(tcv)) - sawke = np.sign(tcv); - else: - (lawke, sawke) = logsumlog( (lawke, sawke), (-logr+np.log(abs(tcv)), np.sign(tcv)) ) - - if ni == 0: - raise IndexError("Couldn't find an atom which matched the argument of isotope_y") - - return np.asarray([alogr/ni, alogr2/ni, atcv/ni, atcv2/ni, law, lawke, sawke]) - - def get_isotope_thermo(self, alpha="1.0", atom=""): - """Gives the components of the thermodynamic scaled-mass KE - estimator for a given atom index. - - Args: - alpha: m'/m the mass ratio - atom: the index of the atom to compute the isotope fractionation - pair for, or a label - - Returns: - a tuple from which one can reconstruct all that is needed to - compute the SMKEE: - (sum_deltah, sum_ke, log(sum(weights)), log(sum(weight*ke)), - sign(sum(weight*ke)) ) - """ - - try: - #iatom gives the index of the atom to be studied - iatom = int(atom) - latom = "" - if iatom >= self.beads.natoms: - raise IndexError("Cannot output scaled-mass kinetic energy estimator as atom index %d is larger than the number of atoms" % iatom) - except ValueError: - #here 'atom' is a label rather than an index which is stored in latom - iatom = -1 - latom = atom - - alpha = float(alpha) - - atcv = 0.0 - alogr = 0.0 - atcv2 = 0.0 - alogr2 = 0.0 - law = 0.0 - lawke = 0.0 - sawke = 1.0 - ni = 0 - - # strips dependency control since we are not gonna change the true beads in what follows - q = depstrip(self.beads.q) - f = depstrip(self.forces.f) - qc = depstrip(self.beads.qc) - - for i in range(self.beads.natoms): - # selects only the atoms we care about - if (atom != "" and iatom != i and latom != self.beads.names[i]): - continue - - ni += 1 - - spr = 0.0 - for b in range(1,self.beads.nbeads): - for j in range(3*i,3*(i+1)): - spr += (q[b,j]-q[b-1,j])**2 - for j in range(3*i,3*(i+1)): - spr += (q[self.beads.nbeads-1,j]-q[0,j])**2 - - spr *= 0.5*self.beads.m[i]*self.nm.omegan2 - - # centroid virial contribution from atom i - tcv = 0.0 - for b in range(self.beads.nbeads): - tcv += np.dot( (q[b,3*i:3*(i+1)]-qc[3*i:3*(i+1)]), f[b,3*i:3*(i+1)]) - tcv *= -0.5/self.beads.nbeads - tcv += 1.5*Constants.kb*self.simul.ensemble.temp - - logr = (alpha-1)*spr/(Constants.kb*self.simul.ensemble.temp*self.beads.nbeads) - - atcv += tcv - atcv2 += tcv*tcv - alogr += logr - alogr2 += logr*logr - - #accumulates log averages in a way which preserves accuracy - if (ni == 1): - law = -logr - else: - (law, drop) = logsumlog( (law,1.0), (-logr,1.0)) - - #here we need to take care of the sign of tcv, which might as well be - #negative... almost never but... - if (ni == 1): - lawke = -logr + np.log(abs(tcv)) - sawke = np.sign(tcv) - else: - (lawke, sawke) = logsumlog( (lawke, sawke), (-logr+np.log(abs(tcv)), np.sign(tcv)) ) - - if ni == 0: - raise IndexError("Couldn't find an atom which matched the argument of isotope_y") - - return np.asarray([alogr/ni, alogr2/ni, atcv/ni, atcv2/ni, law, lawke, sawke]) - - -class Trajectories(dobject): - """A simple class to take care of output of trajectory data. - - Attributes: - simul: The simulation object from which the position data will be - obtained. - fatom: A dummy beads object used so that individual replica trajectories - can be output. - traj_dict: A dictionary containing all the trajectories that can be - output. - """ - - def __init__(self): - """Initializes a Trajectories object.""" - - self.traj_dict = { - # Note that here we want to return COPIES of the different arrays, so we make sure to make an operation in order not to return a reference. - "positions": { "dimension" : "length", - "help": "The atomic coordinate trajectories. Will print out one file per bead, unless the bead attribute is set by the user.", - 'func': (lambda : 1.0*self.simul.beads.q)}, - "velocities": {"dimension" : "velocity", - "help": "The velocity trajectories. Will print out one file per bead, unless the bead attribute is set by the user.", - 'func': (lambda : self.simul.beads.p/self.simul.beads.m3)}, - "momenta": {"dimension" : "momentum", - "help": "The momentum trajectories. Will print out one file per bead, unless the bead attribute is set by the user.", - 'func': (lambda : 1.0*self.simul.beads.p)}, - "forces": { "dimension" : "force", - "help": "The force trajectories. Will print out one file per bead, unless the bead attribute is set by the user.", - 'func': (lambda : 1.0*self.simul.forces.f)}, - "x_centroid": {"dimension" : "length", - "help": "The centroid coordinates.", - 'func': (lambda : 1.0*self.simul.beads.qc)}, - "v_centroid": {"dimension" : "velocity", - "help": "The centroid velocity.", - 'func': (lambda : self.simul.beads.pc/self.simul.beads.m3[0])}, - "p_centroid": {"dimension" : "momentum", - "help": "The centroid momentum.", - 'func': (lambda : 1.0*self.simul.beads.pc)}, - "f_centroid": {"dimension" : "force", - "help": "The force acting on the centroid.", - 'func': (lambda : np.sum(self.simul.forces.f,0)/float(self.simul.beads.nbeads))}, - "kinetic_cv": {"dimension" : "energy", - "help": "The centroid virial quantum kinetic energy estimator for each atom, resolved into Cartesian components [xx, yy, zz]", - 'func': self.get_akcv}, - "kinetic_od": {"dimension" : "energy", - "help": "The off diagonal elements of the centroid virial quantum kinetic energy tensor [xy, xz, yz]", - 'func': self.get_akcv_od}, - "r_gyration": {"dimension" : "length", - "help": "The radius of gyration of the ring polymer, for each atom and resolved into Cartesian components [xx, yy, zz]", - 'func': self.get_rg}, - "extras": { "help": """The additional data returned by the client code, printed verbatim. Will print - out one file per bead, unless the bead attribute is set by the user.""", - 'func': (lambda : self.simul.forces.extras)} - } - - - def bind(self, simul): - """ Binds to a simulation object to fetch atomic and force data. - - Args: - simul: The simulation object that will be managed by this Trajectories. - """ - - self.simul = simul - self.fatom = simul.beads[0].copy() - - def get_akcv(self): - """Calculates the contribution to the kinetic energy due to each degree - of freedom. - """ - - rv = np.zeros(self.simul.beads.natoms*3) - for b in range(self.simul.beads.nbeads): - rv[:] += (self.simul.beads.q[b]-self.simul.beads.qc)*self.simul.forces.f[b] - rv *= -0.5/self.simul.beads.nbeads - rv += 0.5*Constants.kb*self.simul.ensemble.temp - return rv - - def get_akcv_od(self): - """Calculates the "off-diagonal" contribution to the kinetic energy tensor - due to each atom. - """ - - rv = np.zeros((self.simul.beads.natoms,3)) - # helper arrays to make it more obvious what we are computing - dq = np.zeros((self.simul.beads.natoms,3)) - f = np.zeros((self.simul.beads.natoms,3)) - for b in range(self.simul.beads.nbeads): - dq[:] = (self.simul.beads.q[b]-self.simul.beads.qc).reshape((self.simul.beads.natoms,3)) - f[:] = self.simul.forces.f[b].reshape((self.simul.beads.natoms,3)) - rv[:,0] += dq[:,0]*f[:,1] + dq[:,1]*f[:,0] - rv[:,1] += dq[:,0]*f[:,2] + dq[:,2]*f[:,0] - rv[:,2] += dq[:,1]*f[:,2] + dq[:,2]*f[:,1] - rv *= 0.5 - rv *= -0.5/self.simul.beads.nbeads - - return rv.reshape(self.simul.beads.natoms*3) - - def get_rg(self): - """Calculates the radius of gyration of the ring polymers. - - Computes separately the x, y, z contributions so that the actual - gyration radius can be recovered as sqrt(rx^2+ry^2+rz^2). - """ - - q = depstrip(self.simul.beads.q) - qc = depstrip(self.simul.beads.qc) - nat = self.simul.beads.natoms - nb = self.simul.beads.nbeads - rg = np.zeros(3*nat) - for i in range(nb): - for j in range(nat): - dq = q[i,3*j:3*(j+1)] - qc[3*j:3*(j+1)] - rg[3*j:3*(j+1)] += dq*dq - return np.sqrt(rg/float(nb)) - - def __getitem__(self, key): - """Retrieves the item given by key. - - Note that if the key contains a string (arg1; arg2; ... ) - then it will pass the appropriate positional arguments to the - calculation function of the property. Note the brackets and - the semi-colon separators. If instead we have the syntax - (arg1=val1;arg2; ... ), then the keyword/value pair (arg1,val1) - will be added to the keyword argument list. The appropriate key word - arguments will then be passed to the calculation function instead. - - Similarly, if the key contains a string {unit}, then it will take - the string 'unit' and use it to define the units that the trajectory - is output in. - - Args: - key: A string contained in trajectory_dict. - - Returns: - The trajectory labeled by the keyword key, along with its unit - keyword, and the argument lists for the function used to calculate - the trajectory specified by the keyword key. - """ - - (key, unit, arglist, kwarglist) = getall(key) - pkey = self.traj_dict[key] - - #pkey["func"](*arglist,**kwarglist) gives the value of the trajectory - #in atomic units. unit_to_user() returns the value in the user - #specified units. - if "dimension" in pkey and unit != "": - return unit_to_user(pkey["dimension"], unit, 1.0) * pkey["func"](*arglist,**kwarglist) - else: - return pkey["func"](*arglist,**kwarglist) - - def print_traj(self, what, stream, b=0, format="pdb", cell_units="atomic_unit", flush=True): - """Prints out a frame of a trajectory for the specified quantity and bead. - - Args: - what: A string specifying what to print. - b: The bead index. Defaults to 0. - stream: A reference to the stream on which data will be printed. - format: The output file format. - cell_units: The units used to specify the cell parameters. - flush: A boolean which specifies whether to flush the output buffer - after each write to file or not. - """ - - cq = self[what] - if getkey(what) in [ "extras" ] : - stream.write(" #*EXTRAS*# Step: %10d Bead: %5d \n" % (self.simul.step+1, b) ) - stream.write(cq[b]) - stream.write("\n") - if flush : - stream.flush() - os.fsync(stream) - return - elif getkey(what) in [ "positions", "velocities", "forces" ] : - self.fatom.q[:] = cq[b] - else: - self.fatom.q[:] = cq - - fcell = Cell() - fcell.h = self.simul.cell.h*unit_to_user("length", cell_units, 1.0) - - if format == "pdb": - io_pdb.print_pdb(self.fatom, fcell, stream, title=("Traj: %s Step: %10d Bead: %5d " % (what, self.simul.step+1, b) ) ) - elif format == "xyz": - io_xyz.print_xyz(self.fatom, fcell, stream, title=("Traj: %s Step: %10d Bead: %5d " % (what, self.simul.step+1, b) ) ) - elif format == "bin": - io_binary.print_bin(self.fatom, fcell, stream, title=("Traj: %s Step: %10d Bead: %5d " % (what, self.simul.step+1, b) ) ) - if flush : - stream.flush() - os.fsync(stream) diff --git a/tools/i-pi/ipi/engine/simulation.py b/tools/i-pi/ipi/engine/simulation.py deleted file mode 100644 index b1483de576..0000000000 --- a/tools/i-pi/ipi/engine/simulation.py +++ /dev/null @@ -1,232 +0,0 @@ -"""Contains the class that deals with the running of the simulation and -outputting the results. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -The root class for the whole simulation. Contains references to all the top -level objects used in the simulation, and controls all the steps that are -not inherently system dependent, like the running of each time step, -choosing which properties to initialize, and which properties to output. - -Classes: - Simulation: Deals with running the simulation and outputting the results. -""" - -__all__ = ['Simulation'] - -import numpy as np -import os.path, sys, time -from ipi.utils.depend import * -from ipi.utils.units import * -from ipi.utils.prng import * -from ipi.utils.io import * -from ipi.utils.io.io_xml import * -from ipi.utils.messages import verbosity, info -from ipi.utils.softexit import softexit -from ipi.engine.atoms import * -from ipi.engine.cell import * -from ipi.engine.forces import Forces -from ipi.engine.beads import Beads -from ipi.engine.normalmodes import NormalModes -from ipi.engine.properties import Properties, Trajectories -from ipi.engine.outputs import CheckpointOutput - -class Simulation(dobject): - """Main simulation object. - - Contains all the references and the main dynamics loop. Also handles the - initialization and output. - - Attributes: - beads: A beads object giving the atom positions. - cell: A cell object giving the system box. - prng: A random number generator object. - flist: A list of forcefield objects giving different ways to partially - calculate the forces. - forces: A Forces object for calculating the total force for all the - replicas. - ensemble: An ensemble object giving the objects necessary for producing - the correct ensemble. - tsteps: The total number of steps. - ttime: The wall clock time (in seconds). - format: A string specifying both the format and the extension of traj - output. - outputs: A list of output objects that should be printed during the run - nm: A helper object dealing with normal modes transformation - properties: A property object for dealing with property output. - trajs: A trajectory object for dealing with trajectory output. - chk: A checkpoint object for dealing with checkpoint output. - rollback: If set to true, the state of the simulation at the start - of the step will be output to a restart file rather than - the current state of the simulation. This is because we cannot - restart from half way through a step, only from the beginning of a - step, so this is necessary for the trajectory to be continuous. - - Depend objects: - step: The current simulation step. - """ - - def __init__(self, beads, cell, forces, ensemble, prng, outputs, nm, init, step=0, tsteps=1000, ttime=0): - """Initializes Simulation class. - - Args: - beads: A beads object giving the atom positions. - cell: A cell object giving the system box. - forces: A forcefield object giving the force calculator for each - replica of the system. - ensemble: An ensemble object giving the objects necessary for - producing the correct ensemble. - prng: A random number object. - outputs: A list of output objects. - nm: A class dealing with path NM operations. - init: A class to deal with initializing the simulation object. - step: An optional integer giving the current simulation time step. - Defaults to 0. - tsteps: An optional integer giving the total number of steps. Defaults - to 1000. - ttime: The simulation running time. Used on restart, to keep a - cumulative total. - """ - - info(" # Initializing simulation object ", verbosity.low ) - self.prng = prng - self.ensemble = ensemble - self.beads = beads - self.cell = cell - self.nm = nm - - # initialize the configuration of the system - self.init = init - init.init_stage1(self) - - self.flist = forces - self.forces = Forces() - self.outputs = outputs - - dset(self, "step", depend_value(name="step", value=step)) - self.tsteps = tsteps - self.ttime = ttime - - self.properties = Properties() - self.trajs = Trajectories() - self.chk = None - self.rollback = True - - def bind(self): - """Calls the bind routines for all the objects in the simulation.""" - - # binds important computation engines - self.nm.bind(self.beads, self.ensemble) - self.forces.bind(self.beads, self.cell, self.flist) - self.ensemble.bind(self.beads, self.nm, self.cell, self.forces, self.prng) - self.init.init_stage2(self) - - # binds output management objects - self.properties.bind(self) - self.trajs.bind(self) - for o in self.outputs: - o.bind(self) - - self.chk = CheckpointOutput("RESTART", 1, True, 0) - self.chk.bind(self) - - # registers the softexit routine - softexit.register(self.softexit) - - def softexit(self): - """Deals with a soft exit request. - - Tries to ensure that a consistent restart checkpoint is - written out. - """ - - if self.step < self.tsteps: - self.step += 1 - if not self.rollback: - self.chk.store() - self.chk.write(store=False) - - self.forces.stop() - - def run(self): - """Runs the simulation. - - Does all the simulation steps, and outputs data to the appropriate files - when necessary. Also deals with starting and cleaning up the threads used - in the communication between the driver and the PIMD code. - """ - - self.forces.run() - - # prints initial configuration -- only if we are not restarting - if (self.step == 0): - self.step = -1 - for o in self.outputs: - o.write() - self.step = 0 - - steptime = 0.0 - simtime = time.time() - - cstep = 0 - tptime = 0.0 - tqtime = 0.0 - tttime = 0.0 - ttot = 0.0 - # main MD loop - for self.step in range(self.step,self.tsteps): - # stores the state before doing a step. - # this is a bit time-consuming but makes sure that we can honor soft - # exit requests without screwing the trajectory - - steptime = -time.time() - self.chk.store() - - self.ensemble.step() - - for o in self.outputs: - o.write() - - if os.path.exists("EXIT"): # soft-exit - self.rollback = False - softexit.trigger() - - steptime += time.time() - ttot += steptime - tptime += self.ensemble.ptime - tqtime += self.ensemble.qtime - tttime += self.ensemble.ttime - cstep += 1 - - if verbosity.high or (verbosity.medium and self.step%100 == 0) or (verbosity.low and self.step%1000 == 0): - info(" # Average timings at MD step % 7d. t/step: %10.5e [p: %10.5e q: %10.5e t: %10.5e]" % - ( self.step, ttot/cstep, tptime/cstep, tqtime/cstep, tttime/cstep ) ) - cstep = 0 - tptime = 0.0 - tqtime = 0.0 - tttime = 0.0 - ttot = 0.0 - info(" # MD diagnostics: V: %10.5e Kcv: %10.5e Ecns: %10.5e" % - (self.properties["potential"], self.properties["kinetic_cv"], self.properties["conserved"] ) ) - - if (self.ttime > 0 and time.time() - simtime > self.ttime): - info(" # Wall clock time expired! Bye bye!", verbosity.low ) - break - - info(" # Simulation ran successfully for the prescribed total_step! Bye bye!", verbosity.low ) - self.rollback = False - softexit.trigger() diff --git a/tools/i-pi/ipi/engine/thermostats.py b/tools/i-pi/ipi/engine/thermostats.py deleted file mode 100644 index 7941f55916..0000000000 --- a/tools/i-pi/ipi/engine/thermostats.py +++ /dev/null @@ -1,884 +0,0 @@ -"""Contains the classes that deal with constant temperature dynamics. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Contains the algorithms which propagate the thermostatting steps in the constant -temperature ensembles. Includes the new GLE thermostat, which can be used to -run PI+GLE dynamics, reducing the number of path integral beads required. - -Classes: - Thermostat: Base thermostat class with the generic methods and attributes. - ThermoLangevin: Holds the algorithms for a langevin thermostat. - ThermoPILE_L: Holds the algorithms for a path-integral langevin equation - thermostat, with a thermostat coupled directly to the - centroid coordinate of each bead. - ThermoPILE_G: Holds the algorithms for a path-integral langevin equation - thermostat, with a thermostat coupled to the kinetic energy for - the entire system. - ThermoSVR: Holds the algorithms for a stochastic velocity rescaling - thermostat. - ThermoGLE: Holds the algorithms for a generalized langevin equation - thermostat. - ThermoNMGLE: Holds the algorithms for a generalized langevin equation - thermostat in the normal mode representation. - ThermoNMGLEG: Holds the algorithms for a generalized langevin equation - thermostat in the normal mode representation, with kinetic energy as - well as potential energy sampling optimization. -""" - -__all__ = ['Thermostat', 'ThermoLangevin', 'ThermoPILE_L', 'ThermoPILE_G', - 'ThermoSVR', 'ThermoGLE', 'ThermoNMGLE', 'ThermoNMGLEG'] - -import numpy as np -from ipi.utils.depend import * -from ipi.utils.units import * -from ipi.utils.mathtools import matrix_exp, stab_cholesky, root_herm -from ipi.utils.prng import Random -from ipi.utils.messages import verbosity, warning, info -from ipi.engine.beads import Beads -from ipi.engine.normalmodes import NormalModes - -class Thermostat(dobject): - """Base thermostat class. - - Gives the standard methods and attributes needed in all the thermostat - classes. - - Attributes: - prng: A pseudo random number generator object. - ndof: The number of degrees of freedom that the thermostat will be - attached to. - - Depend objects: - dt: The time step used in the algorithms. Depends on the simulation dt. - temp: The simulation temperature. Higher than the system temperature by - a factor of the number of beads. Depends on the simulation temp. - ethermo: The total energy exchanged with the bath due to the thermostat. - p: The momentum vector that the thermostat is coupled to. Depends on the - beads p object. - m: The mass vector associated with p. Depends on the beads m object. - sm: The square root of the mass vector. - """ - - def __init__(self, temp = 1.0, dt = 1.0, ethermo=0.0): - """Initializes Thermostat. - - Args: - temp: The simulation temperature. Defaults to 1.0. - dt: The simulation time step. Defaults to 1.0. - ethermo: The initial heat energy transferred to the bath. - Defaults to 0.0. Will be non-zero if the thermostat is - initialized from a checkpoint file. - """ - - dset(self,"temp", depend_value(name='temp', value=temp)) - dset(self,"dt", depend_value(name='dt', value=dt)) - dset(self,"ethermo",depend_value(name='ethermo',value=ethermo)) - - def bind(self, beads=None, atoms=None, pm=None, prng=None, fixdof=None): - """Binds the appropriate degrees of freedom to the thermostat. - - This takes an object with degrees of freedom, and makes their momentum - and mass vectors members of the thermostat. It also then creates the - objects that will hold the data needed in the thermostat algorithms - and the dependency network. - - Args: - beads: An optional beads object to take the mass and momentum vectors - from. - atoms: An optional atoms object to take the mass and momentum vectors - from. - pm: An optional tuple containing a single momentum value and its - conjugate mass. - prng: An optional pseudo random number generator object. Defaults to - Random(). - fixdof: An optional integer which can specify the number of constraints - applied to the system. Defaults to zero. - - Raises: - TypeError: Raised if no appropriate degree of freedom or object - containing a momentum vector is specified for - the thermostat to couple to. - """ - - if prng is None: - warning("Initializing thermostat from standard random PRNG", verbosity.medium) - self.prng = Random() - else: - self.prng = prng - - if not beads is None: - dset(self,"p",beads.p.flatten()) - dset(self,"m",beads.m3.flatten()) - elif not atoms is None: - dset(self,"p",dget(atoms, "p")) - dset(self,"m",dget(atoms, "m3")) - elif not pm is None: - dset(self,"p",pm[0]) - dset(self,"m",pm[1]) - else: - raise TypeError("Thermostat.bind expects either Beads, Atoms, NormalModes, or a (p,m) tuple to bind to") - - if fixdof is None: - self.ndof = len(self.p) - else: - self.ndof = float(len(self.p) - fixdof) - - dset(self, "sm", - depend_array(name="sm", value=np.zeros(len(dget(self,"m"))), - func=self.get_sm, dependencies=[dget(self,"m")])) - - def get_sm(self): - """Retrieves the square root of the mass matrix. - - Returns: - A vector of the square root of the mass matrix with one value for - each degree of freedom. - """ - - return np.sqrt(self.m) - - def step(self): - """Dummy thermostat step.""" - - pass - - -class ThermoLangevin(Thermostat): - """Represents a langevin thermostat. - - Depend objects: - tau: Thermostat damping time scale. Larger values give a less strongly - coupled thermostat. - T: Coefficient of the diffusive contribution of the thermostat, i.e. the - drift back towards equilibrium. Depends on tau and the time step. - S: Coefficient of the stochastic contribution of the thermostat, i.e. - the uncorrelated Gaussian noise. Depends on T and the temperature. - """ - - def get_T(self): - """Calculates the coefficient of the overall drift of the velocities.""" - - return np.exp(-0.5*self.dt/self.tau) - - def get_S(self): - """Calculates the coefficient of the white noise.""" - - return np.sqrt(Constants.kb*self.temp*(1 - self.T**2)) - - def __init__(self, temp = 1.0, dt = 1.0, tau = 1.0, ethermo=0.0): - """Initializes ThermoLangevin. - - Args: - temp: The simulation temperature. Defaults to 1.0. - dt: The simulation time step. Defaults to 1.0. - tau: The thermostat damping timescale. Defaults to 1.0. - ethermo: The initial heat energy transferred to the bath. - Defaults to 0.0. Will be non-zero if the thermostat is - initialized from a checkpoint file. - """ - - super(ThermoLangevin,self).__init__(temp, dt, ethermo) - - dset(self,"tau",depend_value(value=tau,name='tau')) - dset(self,"T", - depend_value(name="T",func=self.get_T, - dependencies=[dget(self,"tau"), dget(self,"dt")])) - dset(self,"S", - depend_value(name="S",func=self.get_S, - dependencies=[dget(self,"temp"), dget(self,"T")])) - - def step(self): - """Updates the bound momentum vector with a langevin thermostat.""" - - p = depstrip(self.p).copy() - sm = depstrip(self.sm) - - p /= sm - - self.ethermo += np.dot(p,p)*0.5 - p *= self.T - p += self.S*self.prng.gvec(len(p)) - self.ethermo -= np.dot(p,p)*0.5 - - p *= sm - - self.p = p - - -class ThermoPILE_L(Thermostat): - """Represents a PILE thermostat with a local centroid thermostat. - - Attributes: - _thermos: The list of the different thermostats for all the ring polymer - normal modes. - nm: A normal modes object to attach the thermostat to. - prng: Random number generator used in the stochastic integration - algorithms. - - Depend objects: - tau: Centroid thermostat damping time scale. Larger values give a - less strongly coupled centroid thermostat. - tauk: Thermostat damping time scale for the non-centroid normal modes. - Depends on the ring polymer spring constant, and thus the simulation - temperature. - pilescale: A float used to reduce the intensity of the PILE thermostat if - required. - """ - - def __init__(self, temp = 1.0, dt = 1.0, tau = 1.0, ethermo=0.0, scale=1.0): - """Initializes ThermoPILE_L. - - Args: - temp: The simulation temperature. Defaults to 1.0. - dt: The simulation time step. Defaults to 1.0. - tau: The centroid thermostat damping timescale. Defaults to 1.0. - ethermo: The initial conserved energy quantity. Defaults to 0.0. Will - be non-zero if the thermostat is initialized from a checkpoint file. - scale: A float used to reduce the intensity of the PILE thermostat if - required. - - Raises: - TypeError: Raised if the thermostat is used with any object other than - a beads object, so that we make sure that the objects needed for the - normal mode transformation exist. - """ - - super(ThermoPILE_L,self).__init__(temp,dt,ethermo) - dset(self,"tau",depend_value(value=tau,name='tau')) - dset(self,"pilescale",depend_value(value=scale,name='pilescale')) - - def bind(self, nm=None, prng=None, bindcentroid=True, fixdof=None): - """Binds the appropriate degrees of freedom to the thermostat. - - This takes a beads object with degrees of freedom, and makes its momentum - and mass vectors members of the thermostat. It also then creates the - objects that will hold the data needed in the thermostat algorithms - and the dependency network. - - Gives the interface for both the PILE_L and PILE_G thermostats, which - only differ in their treatment of the centroid coordinate momenta. - - Args: - nm: An optional normal mode object to take the mass and momentum - vectors from. - prng: An optional pseudo random number generator object. Defaults to - Random(). - bindcentroid: An optional boolean which decides whether a Langevin - thermostat is attached to the centroid mode of each atom - separately, or the total kinetic energy. Defaults to True, which - gives a thermostat bound to each centroid momentum. - fixdof: An optional integer which can specify the number of constraints - applied to the system. Defaults to zero. - - Raises: - TypeError: Raised if no appropriate degree of freedom or object - containing a momentum vector is specified for - the thermostat to couple to. - """ - - if nm is None or not type(nm) is NormalModes: - raise TypeError("ThermoPILE_L.bind expects a NormalModes argument to bind to") - if prng is None: - self.prng = Random() - else: - self.prng = prng - - prev_ethermo = self.ethermo - - # creates a set of thermostats to be applied to individual normal modes - self._thermos = [ ThermoLangevin(temp=1, dt=1, tau=1) for b in range(nm.nbeads) ] - # optionally does not bind the centroid, so we can re-use all of this - # in the PILE_G case - if not bindcentroid: - self._thermos[0] = None - - self.nm = nm - - dset(self,"tauk", - depend_array(name="tauk", value=np.zeros(nm.nbeads-1,float), - func=self.get_tauk, dependencies=[dget(self,"pilescale"), dget(nm,"dynomegak")] ) ) - - # must pipe all the dependencies in such a way that values for the nm thermostats - # are automatically updated based on the "master" thermostat - def make_taugetter(k): - return lambda: self.tauk[k-1] - it = 0 - for t in self._thermos: - if t is None: - it += 1 - continue - if it > 0: - fixdof = None # only the centroid thermostat may have constraints - - # bind thermostat t to the it-th bead - t.bind(pm=(nm.pnm[it,:],nm.dynm3[it,:]),prng=self.prng, fixdof=fixdof) - # pipes temp and dt - deppipe(self,"temp", t, "temp") - deppipe(self,"dt", t, "dt") - - # for tau it is slightly more complex - if it == 0: - deppipe(self,"tau", t, "tau") - else: - # Here we manually connect _thermos[i].tau to tauk[i]. - # Simple and clear. - dget(t,"tau").add_dependency(dget(self,"tauk")) - dget(t,"tau")._func = make_taugetter(it) - dget(self,"ethermo").add_dependency(dget(t,"ethermo")) - it += 1 - - # since the ethermo will be "delegated" to the normal modes thermostats, - # one has to split - # any previously-stored value between the sub-thermostats - if bindcentroid: - for t in self._thermos: - t.ethermo = prev_ethermo/nm.nbeads - dget(self,"ethermo")._func = self.get_ethermo; - # if we are not binding the centroid just yet, this bit of the piping - # is delegated to the function which is actually calling this - - def get_tauk(self): - """Computes the thermostat damping time scale for the non-centroid - normal modes. - - Returns: - An array with the damping time scales for the non-centroid modes. - """ - - # Also include an optional scaling factor to reduce the intensity of NM thermostats - return np.array([ self.pilescale/(2*self.nm.dynomegak[k]) for k in range(1,len(self._thermos)) ]) - - def get_ethermo(self): - """Computes the total energy transferred to the heat bath for all the - thermostats. - """ - - et = 0.0; - for t in self._thermos: - et += t.ethermo - return et - - def step(self): - """Updates the bound momentum vector with a PILE thermostat.""" - - # super-cool! just loop over the thermostats! it's as easy as that! - for t in self._thermos: - t.step() - - -class ThermoSVR(Thermostat): - """Represents a stochastic velocity rescaling thermostat. - - Depend objects: - tau: Centroid thermostat damping time scale. Larger values give a - less strongly coupled centroid thermostat. - K: Scaling factor for the total kinetic energy. Depends on the - temperature. - et: Parameter determining the strength of the thermostat coupling. - Depends on tau and the time step. - """ - - def get_et(self): - """Calculates the damping term in the propagator.""" - - return np.exp(-0.5*self.dt/self.tau) - - def get_K(self): - """Calculates the average kinetic energy per degree of freedom.""" - - return Constants.kb*self.temp*0.5 - - def __init__(self, temp = 1.0, dt = 1.0, tau = 1.0, ethermo=0.0): - """Initializes ThermoSVR. - - Args: - temp: The simulation temperature. Defaults to 1.0. - dt: The simulation time step. Defaults to 1.0. - tau: The thermostat damping timescale. Defaults to 1.0. - ethermo: The initial conserved energy quantity. Defaults to 0.0. Will - be non-zero if the thermostat is initialized from a checkpoint file. - """ - - super(ThermoSVR,self).__init__(temp,dt,ethermo) - - dset(self,"tau",depend_value(value=tau,name='tau')) - dset(self,"et", - depend_value(name="et",func=self.get_et, - dependencies=[dget(self,"tau"), dget(self,"dt")])) - dset(self,"K", - depend_value(name="K",func=self.get_K, dependencies=[dget(self,"temp")])) - - def step(self): - """Updates the bound momentum vector with a stochastic velocity rescaling - thermostat. See G Bussi, D Donadio, M Parrinello, - Journal of Chemical Physics 126, 014101 (2007) - """ - - K = np.dot(depstrip(self.p),depstrip(self.p)/depstrip(self.m))*0.5 - - # rescaling is un-defined if the KE is zero - if K == 0.0: - return - - # gets the stochastic term (basically a Gamma distribution for the kinetic energy) - r1 = self.prng.g - if (self.ndof-1)%2 == 0: - rg = 2.0*self.prng.gamma((self.ndof-1)/2) - else: - rg = 2.0*self.prng.gamma((self.ndof-2)/2) + self.prng.g**2 - - alpha2 = self.et + self.K/K*(1 - self.et)*(r1**2 + rg) + 2.0*r1*np.sqrt(self.K/K*self.et*(1 - self.et)) - alpha = np.sqrt(alpha2) - if (r1 + np.sqrt(2*K/self.K*self.et/(1 - self.et))) < 0: - alpha *= -1 - - self.ethermo += K*(1 - alpha2) - self.p *= alpha - - -class ThermoPILE_G(ThermoPILE_L): - """Represents a PILE thermostat with a global centroid thermostat. - - Simply replaces the Langevin thermostat for the centroid normal mode with - a global velocity rescaling thermostat. - """ - - def __init__(self, temp = 1.0, dt = 1.0, tau = 1.0, ethermo=0.0, scale = 1.0): - """Initializes ThermoPILE_G. - - Args: - temp: The simulation temperature. Defaults to 1.0. - dt: The simulation time step. Defaults to 1.0. - tau: The centroid thermostat damping timescale. Defaults to 1.0. - ethermo: The initial conserved energy quantity. Defaults to 0.0. Will - be non-zero if the thermostat is initialized from a checkpoint file. - scale: A float used to reduce the intensity of the PILE thermostat if - required. - """ - - super(ThermoPILE_G,self).__init__(temp,dt,tau,ethermo) - dset(self,"pilescale",depend_value(value=scale,name='pilescale')) - - def bind(self, nm=None, prng=None, fixdof=None): - """Binds the appropriate degrees of freedom to the thermostat. - - This takes a beads object with degrees of freedom, and makes its momentum - and mass vectors members of the thermostat. It also then creates the - objects that will hold the data needed in the thermostat algorithms - and the dependency network. - - Uses the PILE_L bind interface, with bindcentroid set to false so we can - specify that thermostat separately, by binding a global - thermostat to the centroid mode. - - Args: - beads: An optional beads object to take the mass and momentum vectors - from. - prng: An optional pseudo random number generator object. Defaults to - Random(). - fixdof: An optional integer which can specify the number of constraints - applied to the system. Defaults to zero. - - """ - - # first binds as a local PILE, then substitutes the thermostat on the centroid - prev_ethermo = self.ethermo - super(ThermoPILE_G,self).bind(nm=nm,prng=prng,bindcentroid=False, fixdof=fixdof) - - #centroid thermostat - self._thermos[0] = ThermoSVR(temp=1, dt=1, tau=1) - - t = self._thermos[0] - t.bind(pm=(nm.pnm[0,:],nm.dynm3[0,:]),prng=self.prng, fixdof=fixdof) - deppipe(self,"temp", t, "temp") - deppipe(self,"dt", t, "dt") - deppipe(self,"tau", t, "tau") - dget(self,"ethermo").add_dependency(dget(t,"ethermo")) - - # splits any previous ethermo between the thermostats, and finishes to bind ethermo to the sum function - for t in self._thermos: - t.ethermo = prev_ethermo/nm.nbeads - dget(self,"ethermo")._func = self.get_ethermo; - - -class ThermoGLE(Thermostat): - """Represents a GLE thermostat. - - This is similar to a langevin thermostat, in that it uses Gaussian random - numbers to simulate a heat bath acting on the system, but simulates a - non-Markovian system by using a Markovian formulation in an extended phase - space. This allows for a much greater degree of flexibility, and this - thermostat, properly fitted, can give the an approximation to the correct - quantum ensemble even for a classical, 1-bead simulation. More reasonably, - using this thermostat allows for a far smaller number of replicas of the - system to be used, as the convergence of the properties - of the system is accelerated with respect to number of beads when PI+GLE - are used in combination. (See M. Ceriotti, D. E. Manolopoulos, M. Parinello, - J. Chem. Phys. 134, 084104 (2011)). - - Attributes: - ns: The number of auxiliary degrees of freedom. - s: An array holding all the momenta, including the ones for the - auxiliary degrees of freedom. - - Depend objects: - A: Drift matrix giving the damping time scales for all the different - degrees of freedom. - C: Static covariance matrix. - Satisfies A.C + C.transpose(A) = B.transpose(B), where B is the - diffusion matrix, giving the strength of the coupling of the system - with the heat bath, and thus the size of the stochastic - contribution of the thermostat. - T: Matrix for the diffusive contribution of the thermostat, i.e. the - drift back towards equilibrium. Depends on A and the time step. - S: Matrix for the stochastic contribution of the thermostat, i.e. - the uncorrelated Gaussian noise. Depends on C and T. - """ - - def get_T(self): - """Calculates the matrix for the overall drift of the velocities.""" - - return matrix_exp(-0.5*self.dt*self.A) - - def get_S(self): - """Calculates the matrix for the colored noise.""" - - SST = Constants.kb*(self.C - np.dot(self.T,np.dot(self.C,self.T.T))) - - # Uses a symmetric decomposition rather than Cholesky, since it is more stable - return root_herm(SST) - - def get_C(self): - """Calculates C from temp (if C is not set explicitly)""" - - rC = np.identity(self.ns + 1,float)*self.temp - return rC[:] - - def __init__(self, temp = 1.0, dt = 1.0, A = None, C = None, ethermo=0.0): - """Initializes ThermoGLE. - - Args: - temp: The simulation temperature. Defaults to 1.0. - dt: The simulation time step. Defaults to 1.0. - A: An optional matrix giving the drift matrix. Defaults to a single - value of 1.0. - C: An optional matrix giving the covariance matrix. Defaults to an - identity matrix times temperature with the same dimensions as the - total number of degrees of freedom in the system. - ethermo: The initial heat energy transferred to the bath. - Defaults to 0.0. Will be non-zero if the thermostat is - initialized from a checkpoint file. - """ - - super(ThermoGLE,self).__init__(temp,dt,ethermo) - - if A is None: - A = np.identity(1,float) - dset(self,"A",depend_value(value=A.copy(),name='A')) - - self.ns = len(self.A) - 1; - - # now, this is tricky. if C is taken from temp, then we want it to be updated - # as a depend of temp. Otherwise, we want it to be an independent beast. - if C is None: - C = np.identity(self.ns+1,float)*self.temp - dset(self,"C", - depend_value(name='C', func=self.get_C, - dependencies=[dget(self,"temp")])) - else: - dset(self,"C",depend_value(value=C.copy(),name='C')) - - dset(self,"T", - depend_value(name="T",func=self.get_T, - dependencies=[dget(self,"A"), dget(self,"dt")])) - dset(self,"S", - depend_value(name="S",func=self.get_S, - dependencies=[dget(self,"C"), dget(self,"T")])) - - self.s = np.zeros(0) - - def bind(self, beads=None, atoms=None, pm=None, prng=None, fixdof=None): - """Binds the appropriate degrees of freedom to the thermostat. - - This takes an object with degrees of freedom, and makes their momentum - and mass vectors members of the thermostat. It also then creates the - objects that will hold the data needed in the thermostat algorithms - and the dependency network. - - Args: - beads: An optional beads object to take the mass and momentum vectors - from. - atoms: An optional atoms object to take the mass and momentum vectors - from. - pm: An optional tuple containing a single momentum value and its - conjugate mass. - prng: An optional pseudo random number generator object. Defaults to - Random(). - fixdof: An optional integer which can specify the number of constraints - applied to the system. Defaults to zero. - - Raises: - TypeError: Raised if no appropriate degree of freedom or object - containing a momentum vector is specified for - the thermostat to couple to. - """ - - super(ThermoGLE,self).bind(beads,atoms,pm,prng,fixdof) - - # allocates, initializes or restarts an array of s's - if self.s.shape != (self.ns + 1, len(dget(self,"m"))): - if len(self.s) > 0: - warning("Mismatch in GLE s array size on restart, will reinitialize to free particle.", verbosity.low) - self.s = np.zeros((self.ns + 1, len(dget(self,"m")))) - - # Initializes the s vector in the free-particle limit - info(" GLE additional DOFs initialized to the free-particle limit.", verbosity.low) - SC = stab_cholesky(self.C*Constants.kb) - self.s[:] = np.dot(SC, self.prng.gvec(self.s.shape)) - else: - info("GLE additional DOFs initialized from input.", verbosity.medium) - - def step(self): - """Updates the bound momentum vector with a GLE thermostat""" - - p = depstrip(self.p).copy() - - self.s[0,:] = self.p/self.sm - - self.ethermo += np.dot(self.s[0],self.s[0])*0.5 - self.s[:] = np.dot(self.T,self.s) + np.dot(self.S,self.prng.gvec(self.s.shape)) - self.ethermo -= np.dot(self.s[0],self.s[0])*0.5 - - self.p = self.s[0]*self.sm - - -class ThermoNMGLE(Thermostat): - """Represents a 'normal-modes' GLE thermostat. - - An extension to the GLE thermostat which is applied in the - normal modes representation, and which allows to use a different - GLE for each normal mode - - Attributes: - ns: The number of auxiliary degrees of freedom. - nb: The number of beads. - s: An array holding all the momenta, including the ones for the - auxiliary degrees of freedom. - - Depend objects: - A: Drift matrix giving the damping time scales for all the different - degrees of freedom (must contain nb terms). - C: Static covariance matrix. - Satisfies A.C + C.transpose(A) = B.transpose(B), where B is the - diffusion matrix, giving the strength of the coupling of the system - with the heat bath, and thus the size of the stochastic - contribution of the thermostat. - """ - - def get_C(self): - """Calculates C from temp (if C is not set explicitly).""" - - rv = np.ndarray((self.nb, self.ns+1, self.ns+1), float) - for b in range(0,self.nb): - rv[b] = np.identity(self.ns + 1,float)*self.temp - return rv[:] - - def __init__(self, temp = 1.0, dt = 1.0, A = None, C = None, ethermo=0.0): - """Initializes ThermoGLE. - - Args: - temp: The simulation temperature. Defaults to 1.0. - dt: The simulation time step. Defaults to 1.0. - A: An optional matrix giving the drift matrix. Defaults to a single - value of 1.0. - C: An optional matrix giving the covariance matrix. Defaults to an - identity matrix times temperature with the same dimensions as the - total number of degrees of freedom in the system. - ethermo: The initial heat energy transferred to the bath. - Defaults to 0.0. Will be non-zero if the thermostat is - initialized from a checkpoint file. - """ - - super(ThermoNMGLE,self).__init__(temp,dt,ethermo) - - if A is None: - A = np.identity(1,float) - dset(self,"A",depend_value(value=A.copy(),name='A')) - - self.nb = len(self.A) - self.ns = len(self.A[0]) - 1; - - # now, this is tricky. if C is taken from temp, then we want it to be - # updated as a depend of temp. - # Otherwise, we want it to be an independent beast. - if C is None: - dset(self,"C",depend_value(name='C', func=self.get_C, dependencies=[dget(self,"temp")])) - else: - dset(self,"C",depend_value(value=C.copy(),name='C')) - - def bind(self, nm=None, prng=None, fixdof=None): - """Binds the appropriate degrees of freedom to the thermostat. - - This takes an object with degrees of freedom, and makes their momentum - and mass vectors members of the thermostat. It also then creates the - objects that will hold the data needed in the thermostat algorithms - and the dependency network. Actually, this specific thermostat requires - being called on a beads object. - - Args: - nm: An optional normal modes object to take the mass and momentum - vectors from. - prng: An optional pseudo random number generator object. Defaults to - Random(). - fixdof: An optional integer which can specify the number of constraints - applied to the system. Defaults to zero. - - Raises: - TypeError: Raised if no beads object is specified for - the thermostat to couple to. - """ - - if nm is None or not type(nm) is NormalModes: - raise TypeError("ThermoNMGLE.bind expects a NormalModes argument to bind to") - - if prng is None: - self.prng = Random() - else: - self.prng = prng - - if (nm.nbeads != self.nb): - raise IndexError("The parameters in nm_gle options correspond to a bead number "+str(self.nb)+ " which does not match the number of beads in the path" + str(nm.nbeads) ) - - # allocates, initializes or restarts an array of s's - if self.s.shape != (self.nb, self.ns + 1, nm.natoms *3) : - if len(self.s) > 0: - warning("Mismatch in GLE s array size on restart, will reinitialize to free particle.", verbosity.low) - self.s = np.zeros((self.nb, self.ns + 1, nm.natoms*3)) - - # Initializes the s vector in the free-particle limit - info(" GLE additional DOFs initialized to the free-particle limit.", verbosity.low) - for b in range(self.nb): - SC = stab_cholesky(self.C[b]*Constants.kb) - self.s[b] = np.dot(SC, self.prng.gvec(self.s[b].shape)) - else: - info("GLE additional DOFs initialized from input.", verbosity.medium) - - prev_ethermo = self.ethermo - - # creates a set of thermostats to be applied to individual normal modes - self._thermos = [ThermoGLE(temp=1, dt=1, A=self.A[b], C=self.C[b]) for b in range(self.nb)] - - # must pipe all the dependencies in such a way that values for the nm - # thermostats are automatically updated based on the "master" thermostat - def make_Agetter(k): - return lambda: self.A[k] - def make_Cgetter(k): - return lambda: self.C[k] - - it = 0 - for t in self._thermos: - t.s = self.s[it] # gets the s's as a slice of self.s - t.bind(pm=(nm.pnm[it,:],nm.dynm3[it,:]), prng=self.prng) # bind thermostat t to the it-th normal mode - - # pipes temp and dt - deppipe(self,"temp", t, "temp") - deppipe(self,"dt", t, "dt") - - # here we pipe the A and C of individual NM to the "master" arrays - dget(t,"A").add_dependency(dget(self,"A")) - dget(t,"A")._func = make_Agetter(it) - dget(t,"C").add_dependency(dget(self,"C")) - dget(t,"C")._func = make_Cgetter(it) - dget(self,"ethermo").add_dependency(dget(t,"ethermo")) - it += 1 - - # since the ethermo will be "delegated" to the normal modes thermostats, - # one has to split - # any previously-stored value between the sub-thermostats - for t in self._thermos: - t.ethermo = prev_ethermo/self.nb - - dget(self,"ethermo")._func = self.get_ethermo; - - def step(self): - """Updates the thermostat in NM representation by looping over the - individual DOFs. - """ - - for t in self._thermos: - t.step() - - def get_ethermo(self): - """Computes the total energy transferred to the heat bath for all the nm - thermostats. - """ - - et = 0.0; - for t in self._thermos: - et += t.ethermo - return et - - -class ThermoNMGLEG(ThermoNMGLE): - """Represents a 'normal-modes' GLE thermostat + SVR. - - An extension to the above NMGLE thermostat which also adds a stochastic velocity - rescaling to the centroid. - - Depend objects: - tau: Thermostat damping time scale. Larger values give a less strongly - coupled thermostat. - """ - - def __init__(self, temp = 1.0, dt = 1.0, A = None, C = None, tau=1.0, ethermo=0.0): - - super(ThermoNMGLEG,self).__init__(temp, dt, A, C, ethermo) - dset(self,"tau",depend_value(value=tau,name='tau')) - - def bind(self, nm=None, prng=None, fixdof=None): - """Binds the appropriate degrees of freedom to the thermostat. - - This takes an object with degrees of freedom, and makes their momentum - and mass vectors members of the thermostat. It also then creates the - objects that will hold the data needed in the thermostat algorithms - and the dependency network. Actually, this specific thermostat requires - being called on a beads object. - - Args: - nm: An optional normal modes object to take the mass and momentum - vectors from. - prng: An optional pseudo random number generator object. Defaults to - Random(). - fixdof: An optional integer which can specify the number of constraints - applied to the system. Defaults to zero. - """ - - super(ThermoNMGLEG,self).bind(nm, prng, fixdof) - - t = ThermoSVR(self.temp, self.dt, self.tau) - - t.bind(pm=(nm.pnm[0,:],nm.dynm3[0,:]), prng=self.prng) # bind global thermostat to centroid - - # pipes temp and dt - deppipe(self,"temp", t, "temp") - deppipe(self,"dt", t, "dt") - deppipe(self,"tau", t, "tau") - - dget(self,"ethermo").add_dependency(dget(t,"ethermo")) - self._thermos.append(t) - diff --git a/tools/i-pi/ipi/inputs/README b/tools/i-pi/ipi/inputs/README deleted file mode 100644 index 547884031d..0000000000 --- a/tools/i-pi/ipi/inputs/README +++ /dev/null @@ -1,24 +0,0 @@ - -- Input files directory -- - - * This is the directory containing the input classes. - - * Files: - - atoms.py: Creates objects that deal with classical simulations. - - barostats.py: Creates objects that deal with constant pressure and - stress simulations. - - beads.py: Creates objects that deal with quantum simulations. - - cell.py: Creates objects that deal with the simulation box. - - ensembles.py: Creates objects that deal with the different ensembles. - - forces.py: Creates objects that deal with the jobs to send to - the driver code. - - initializer.py: Creates the objects that deal with initializing the - simulation. - - interface.py: Creates objects that deal with socket creation. - - normalmodes.py: Creates the objects that deal with the normal mode - transformation. - - outputs.py: Creates objects that deal with output files. - - prng.py: Creates the objects that deal with random number generation. - - simulation.py: Creates objects that deal with all the top level - information, such as input/output. - - thermostats.py: Creates objects that deal with constant temperature - simulations. diff --git a/tools/i-pi/ipi/inputs/__init__.py b/tools/i-pi/ipi/inputs/__init__.py deleted file mode 100644 index 8e5fcd5089..0000000000 --- a/tools/i-pi/ipi/inputs/__init__.py +++ /dev/null @@ -1,3 +0,0 @@ -__all__ = [ 'barostats', 'cell', 'simulation', 'ensembles', 'thermostats', - 'interface', 'forces', 'atoms', 'beads', 'prng', 'outputs', - 'normalmodes', 'initializer'] diff --git a/tools/i-pi/ipi/inputs/atoms.py b/tools/i-pi/ipi/inputs/atoms.py deleted file mode 100644 index 4ae16bfdf5..0000000000 --- a/tools/i-pi/ipi/inputs/atoms.py +++ /dev/null @@ -1,121 +0,0 @@ -"""Deals with creating the atoms class. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Generates an atoms class either from a set of positions and momenta. -This class is only used if no beads tag is present in the xml file. - -Classes: - InputAtoms: Deals with creating the Atoms object from a file, and - writing the checkpoints. -""" - -import numpy as np -from ipi.engine.atoms import * -from ipi.utils.inputvalue import * -from ipi.utils.depend import * -from ipi.utils.units import unit_to_internal - -__all__ = ['InputAtoms'] - -class InputAtoms(Input): - """Atoms input class. - - Handles generating the appropriate atoms class from the xml input file, - and generating the xml checkpoint tags and data from an instance of the - object. - - Attributes: - natoms: An optional integer giving the number of atoms. Defaults to 0. - q: An optional array giving the atom positions. Defaults to an empty - array with no elements. - p: An optional array giving the atom momenta. Defaults to an empty - array with no elements. - m: An optional array giving the atom masses. Defaults to an empty - array with no elements. - names: An optional array giving the atom names. Defaults to an empty - array with no elements - """ - - fields={ "natoms" : (InputValue, {"dtype" : int, - "default" : 0, - "help" : "The number of atoms." }), - "q" : (InputArray, {"dtype" : float, - "default" : input_default(factory=np.zeros, args=(0,)), - "help" : "The positions of the atoms, in the format [x1, y1, z1, x2, ... ].", - "dimension" : "length" }), - "p" : (InputArray, {"dtype" : float, - "default" : input_default(factory=np.zeros, args=(0,)), - "help" : "The momenta of the atoms, in the format [px1, py1, pz1, px2, ... ].", - "dimension" : "momentum" }), - "m" : (InputArray, {"dtype" : float, - "default" : input_default(factory=np.zeros, args=(0,)), - "help" : "The masses of the atoms, in the format [m1, m2, ... ].", - "dimension" : "mass" }), - "names" : (InputArray, {"dtype" : str, - "default" : input_default(factory=np.zeros, args=(0,), kwargs = {'dtype': np.dtype('|S6')}), - "help" : "The names of the atoms, in the format [name1, name2, ... ]." }) - } - - default_help = "Deals with a single replica of the system or classical simulations." - default_label = "ATOMS" - - def store(self, atoms): - """Takes an Atoms instance and stores a minimal representation of it. - - Args: - atoms: An Atoms object from which to initialize from. - filename: An optional string giving a filename to take the atom - positions from. Defaults to ''. - """ - - super(InputAtoms,self).store() - self.natoms.store(atoms.natoms) - self.q.store(depstrip(atoms.q)) - self.p.store(depstrip(atoms.p)) - self.m.store(depstrip(atoms.m)) - self.names.store(depstrip(atoms.names)) - - def fetch(self): - """Creates an atoms object. - - Returns: - An atoms object of the appropriate type and with the appropriate - properties given the attributes of the InputAtoms object. - """ - - super(InputAtoms,self).fetch() - atoms = Atoms(self.natoms.fetch()) - atoms.q = self.q.fetch() - atoms.p = self.p.fetch() - atoms.m = self.m.fetch() - atoms.names = self.names.fetch() - return atoms - - def write(self, name="", indent=""): - """Overloads Input write() function so that nothing is written if - no atoms are present. This occurs if the beads object has been specified, - so that the classical atoms object is not initialized. - - Returns: - A string giving the appropriate xml tags for the checkpoint file. - """ - - if self.natoms.fetch() > 0: - return super(InputAtoms,self).write(name=name,indent=indent) - else: - return "" diff --git a/tools/i-pi/ipi/inputs/barostats.py b/tools/i-pi/ipi/inputs/barostats.py deleted file mode 100644 index 84d0d83f43..0000000000 --- a/tools/i-pi/ipi/inputs/barostats.py +++ /dev/null @@ -1,107 +0,0 @@ -"""Deals with creating the barostat class. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - InputBaro: Deals with creating the Barostat object from a file, and - writing the checkpoints. -""" - -import numpy as np -import ipi.engine.thermostats -from ipi.engine.barostats import * -from ipi.utils.inputvalue import * -from ipi.inputs.thermostats import * - -__all__ = ['InputBaro'] - -class InputBaro(Input): - """Barostat input class. - - Handles generating the appropriate barostat class from the xml input file, - and generating the xml checkpoint tags and data from an - instance of the object. - - Attributes: - mode: An optional string giving the type of barostat used. Defaults to - 'rigid'. - - Fields: - thermostat: A thermostat object giving the cell thermostat. - tau: The time constant associated with the dynamics of the piston. - p: The conjugate momentum to the volume degree of freedom. - """ - - attribs={ "mode": (InputAttribute, {"dtype" : str, - "default" : "dummy", - "help" : """The type of barostat. Currently, only a 'isotropic' barostat is implemented, that combines - ideas from the Bussi-Zykova-Parrinello barostat for classical MD with ideas from the - Martyna-Hughes-Tuckerman centroid barostat for PIMD; see Ceriotti, More, Manolopoulos, Comp. Phys. Comm. 2013 for - implementation details.""", - "options" : ["dummy", "isotropic"]}) } - fields={ "thermostat": (InputThermo, {"default" : input_default(factory=ipi.engine.thermostats.Thermostat), - "help" : "The thermostat for the cell. Keeps the cell velocity distribution at the correct temperature. Note that the 'pile_l', 'pile_g', 'nm_gle' and 'nm_gle_g' options will not work for this thermostat."}), - "tau": (InputValue, {"default" : 1.0, - "dtype" : float, - "dimension" : "time", - "help" : "The time constant associated with the dynamics of the piston."}), - "p": (InputArray, { "dtype" : float, - "default" : input_default(factory=np.zeros, args = (0,)), - "help" : "Momentum (or momenta) of the piston.", - "dimension" : "momentum" }) - } - - default_help = "Simulates an external pressure bath." - default_label = "BAROSTAT" - - def store(self, baro): - """Takes a barostat instance and stores a minimal representation of it. - - Args: - baro: A barostat object. - """ - - super(InputBaro,self).store(baro) - self.thermostat.store(baro.thermostat) - self.tau.store(baro.tau) - if type(baro) is BaroBZP: - self.mode.store("isotropic") - self.p.store(baro.p) - elif type(baro) is Barostat: - self.mode.store("dummy") - else: - raise TypeError("The type " + type(baro).__name__ + " is not a valid barostat type") - - - def fetch(self): - """Creates a barostat object. - - Returns: - A barostat object of the appropriate type and with the appropriate - thermostat given the attributes of the InputBaro object. - """ - - super(InputBaro,self).fetch() - if self.mode.fetch() == "isotropic": - baro = BaroBZP(thermostat=self.thermostat.fetch(), tau=self.tau.fetch()) - if self.p._explicit: baro.p = self.p.fetch() - elif self.mode.fetch() == "dummy": - baro = Barostat(thermostat=self.thermostat.fetch(), tau=self.tau.fetch()) - else: - raise ValueError(self.mode.fetch() + " is not a valid mode of barostat") - - return baro diff --git a/tools/i-pi/ipi/inputs/beads.py b/tools/i-pi/ipi/inputs/beads.py deleted file mode 100644 index d889563d92..0000000000 --- a/tools/i-pi/ipi/inputs/beads.py +++ /dev/null @@ -1,137 +0,0 @@ -"""Deals with creating the beads class. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - InputBeads: Deals with creating the Beads object from a file, and - writing the checkpoints. -""" - -import numpy as np -from ipi.engine.beads import * -from ipi.engine.atoms import Atoms -from ipi.utils.inputvalue import * -from ipi.utils.depend import * -from ipi.utils.units import * -from ipi.inputs.atoms import * - -__all__ = ['InputBeads'] - -class InputBeads(Input): - """Beads input class. - - Handles generating the appropriate beads class from the xml input file, - and generating the xml checkpoint tags and data from an instance of the - object. - - Attributes: - nbeads: An optional integer giving the number of beads. Defaults to 0. - natoms: An optional integer giving the number of atoms. Defaults to 0. - - Fields: - q: An optional array giving the bead positions. Defaults to an empty - array with no elements. - p: An optional array giving the bead momenta. Defaults to an empty - array with no elements. - m: An optional array giving the bead masses. Defaults to an empty array - with no elements. - names: An optional array giving the bead names. Defaults to an empty - array with no elements. - """ - - attribs = { "natoms" : (InputAttribute, {"dtype" : int, "default" : 0, - "help" : "The number of atoms."}), - "nbeads" : (InputAttribute, {"dtype" : int, "default" : 0, - "help" : "The number of beads."}) - } - fields={ "q" : (InputArray, {"dtype" : float, - "default" : input_default(factory=np.zeros, args = (0,)), - "help" : "The positions of the beads. In an array of size [nbeads, 3*natoms].", - "dimension" : "length"}), - "p" : (InputArray, {"dtype" : float, - "default" : input_default(factory=np.zeros, args = (0,)), - "help" : "The momenta of the beads. In an array of size [nbeads, 3*natoms].", - "dimension" : "momentum"}), - "m" : (InputArray, {"dtype" : float, - "default" : input_default(factory=np.zeros, args = (0,)), - "help" : "The masses of the atoms, in the format [m1, m2, ... ].", - "dimension" : "mass"}), - "names" : (InputArray, {"dtype" : str, - "default" : input_default(factory=np.zeros, args=(0,), kwargs={'dtype': np.dtype('|S6')}), - "help" : "The names of the atoms, in the format [name1, name2, ... ]."}) } - - default_help = "Describes the bead configurations in a path integral simulation." - default_label = "BEADS" - - - def store(self, beads): - """Takes a Beads instance and stores a minimal representation of it. - - Args: - beads: A Beads object from which to initialize from. - """ - - super(InputBeads,self).store() - self.natoms.store(beads.natoms) - self.nbeads.store(beads.nbeads) - - self.q.store(depstrip(beads.q)) - self.p.store(depstrip(beads.p)) - self.m.store(depstrip(beads.m)) - self.names.store(depstrip(beads.names)) - - def fetch(self): - """Creates a beads object. - - Returns: - A beads object of the appropriate type and with the appropriate - properties given the attributes of the InputBeads object. - """ - - super(InputBeads,self).fetch() - beads = Beads(self.natoms.fetch(),self.nbeads.fetch()) - - # tries to fill up with as much data as available and valid - q = self.q.fetch() - if (q.shape == (beads.nbeads,3*beads.natoms)): - beads.q = q - elif (beads.nbeads == 1 and q.shape == (3*beads.natoms,)): - beads.q = q - elif len(q) != 0: - raise ValueError("Array shape mismatches for q in input.") - - p = self.p.fetch() - if (p.shape == (beads.nbeads,3*beads.natoms)): - beads.p = p - elif (beads.nbeads == 1 and p.shape == (3*beads.natoms,)): - beads.p = p - elif len(p) != 0: - raise ValueError("Array shape mismatches for p in input.") - - m = self.m.fetch() - if (m.shape == (beads.natoms,)): - beads.m = m - elif len(m) != 0: - raise ValueError("Array shape mismatches for m in input.") - - n = self.names.fetch() - if (n.shape == (beads.natoms,)): - beads.names = n - elif len(n) != 0: - raise ValueError("Array shape mismatches for names in input.") - - return beads diff --git a/tools/i-pi/ipi/inputs/cell.py b/tools/i-pi/ipi/inputs/cell.py deleted file mode 100644 index 9b316ef92f..0000000000 --- a/tools/i-pi/ipi/inputs/cell.py +++ /dev/null @@ -1,77 +0,0 @@ -"""Deals with creating the cell class. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Generates an cell class from a cell vector. - -Classes: - InputCell: Deals with creating the Cell object from a file, and - writing the checkpoints. -""" - -import numpy as np -from copy import copy -from ipi.engine.cell import * -from ipi.utils.inputvalue import * -from ipi.utils.units import UnitMap -from ipi.utils.messages import verbosity, warning - -__all__ = [ 'InputCell' ] - -class InputCell(InputArray): - """Cell input class. - - Handles generating the appropriate cell class from the xml input file, - and generating the xml checkpoint tags and data from an instance of the - object. - """ - - attribs = copy(InputArray.attribs) - - default_help = "Deals with the cell parameters. Takes as array which can be used to initialize the cell vector matrix." - default_label = "CELL" - - def __init__(self, help=None, dimension=None, units=None, default=None, dtype=None): - """Initializes InputCell. - - Just calls the parent initialization function with appropriate arguments. - """ - - super(InputCell,self).__init__(dtype=float, dimension="length", default=default, help=help) - - def store(self, cell): - """Takes a Cell instance and stores of minimal representation of it. - - Args: - cell: A cell object. - """ - - super(InputCell,self).store(cell.h) - self.shape.store((3,3)) - - def fetch(self): - """Creates a cell object. - - Returns: - A cell object of the appropriate type and with the appropriate - properties given the attributes of the InputCell object. - """ - - h = super(InputCell,self).fetch() - h.shape = (3,3) - - return Cell(h=h) diff --git a/tools/i-pi/ipi/inputs/ensembles.py b/tools/i-pi/ipi/inputs/ensembles.py deleted file mode 100644 index 4a5519fff7..0000000000 --- a/tools/i-pi/ipi/inputs/ensembles.py +++ /dev/null @@ -1,185 +0,0 @@ -"""Deals with creating the ensembles class. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - InputEnsemble: Deals with creating the Ensemble object from a file, and - writing the checkpoints. -""" - -import numpy as np -import ipi.engine.thermostats -import ipi.engine.initializer -import ipi.engine.barostats -from ipi.engine.ensembles import * -from ipi.utils.inputvalue import * -from ipi.inputs.barostats import * -from ipi.inputs.thermostats import * -from ipi.inputs.initializer import * -from ipi.utils.units import * - -__all__ = ['InputEnsemble'] - -class InputEnsemble(Input): - """Ensemble input class. - - Handles generating the appropriate ensemble class from the xml input file, - and generating the xml checkpoint tags and data from an instance of the - object. - - Attributes: - mode: An optional string giving the mode of ensemble to be simulated. - Defaults to 'unknown'. - - Fields: - thermostat: The thermostat to be used for constant temperature dynamics. - barostat: The barostat to be used for constant pressure or stress - dynamics. - timestep: An optional float giving the size of the timestep in atomic - units. Defaults to 1.0. - temperature: An optional float giving the temperature in Kelvin. Defaults - to 1.0. - pressure: An optional float giving the external pressure in atomic units. - Defaults to 1.0. - fixcom: An optional boolean which decides whether the centre of mass - motion will be constrained or not. Defaults to False. - replay_file: An optional string that gives an input file name to get - a trajectory to be re-run. - """ - - attribs={"mode" : (InputAttribute, {"dtype" : str, - "help" : "The ensemble that will be sampled during the simulation. 'replay' means that a simulation is restarted from a previous simulation.", - "options" : ['nve', 'nvt', 'npt', 'replay']}) } - fields={"thermostat" : (InputThermo, {"default" : input_default(factory=ipi.engine.thermostats.Thermostat), - "help" : "The thermostat for the atoms, keeps the atom velocity distribution at the correct temperature."} ), - "barostat" : (InputBaro, {"default" : input_default(factory=ipi.engine.barostats.Barostat), - "help" : InputBaro.default_help}), - "timestep": (InputValue, {"dtype" : float, - "default" : 1.0, - "help" : "The time step.", - "dimension" : "time"}), - "temperature" : (InputValue, {"dtype" : float, - "default" : 1.0, - "help" : "The temperature of the system.", - "dimension" : "temperature"}), - "pressure" : (InputValue, {"dtype" : float, - "default" : 1.0, - "help" : "The external pressure.", - "dimension" : "pressure"}), - "fixcom": (InputValue, {"dtype" : bool, - "default" : True, - "help" : "This describes whether the centre of mass of the particles is fixed."}), - "replay_file": (InputInitFile, {"default" : input_default(factory=ipi.engine.initializer.InitBase), - "help" : "This describes the location to read a trajectory file from."}) - } - - default_help = "Holds all the information that is ensemble specific, such as the temperature and the external pressure, and the thermostats and barostats that control it." - default_label = "ENSEMBLE" - - def store(self, ens): - """Takes an ensemble instance and stores a minimal representation of it. - - Args: - ens: An ensemble object. - """ - - super(InputEnsemble,self).store(ens) - if type(ens) is ReplayEnsemble: - self.mode.store("rerun") - tens = 0 - elif type(ens) is NVEEnsemble: - self.mode.store("nve") - tens = 1 - elif type(ens) is NVTEnsemble: - self.mode.store("nvt") - tens = 2 - elif type(ens) is NPTEnsemble: - self.mode.store("npt") - tens = 3 - - self.timestep.store(ens.dt) - self.temperature.store(ens.temp) - - if tens == 0: - self.replay_file.store(ens.intraj) - if tens > 1: - self.thermostat.store(ens.thermostat) - self.fixcom.store(ens.fixcom) - if tens > 2: - self.barostat.store(ens.barostat) - if tens == 3: - self.pressure.store(ens.pext) - - - def fetch(self): - """Creates an ensemble object. - - Returns: - An ensemble object of the appropriate mode and with the appropriate - objects given the attributes of the InputEnsemble object. - """ - - super(InputEnsemble,self).fetch() - - if self.mode.fetch() == "nve" : - ens = NVEEnsemble(dt=self.timestep.fetch(), - temp=self.temperature.fetch(), fixcom=self.fixcom.fetch()) - elif self.mode.fetch() == "nvt" : - ens = NVTEnsemble(dt=self.timestep.fetch(), - temp=self.temperature.fetch(), thermostat=self.thermostat.fetch(), fixcom=self.fixcom.fetch()) - elif self.mode.fetch() == "npt" : - ens = NPTEnsemble(dt=self.timestep.fetch(), - temp=self.temperature.fetch(), thermostat=self.thermostat.fetch(), fixcom=self.fixcom.fetch(), - pext=self.pressure.fetch(), barostat=self.barostat.fetch() ) - elif self.mode.fetch() == "replay": - ens = ReplayEnsemble(dt=self.timestep.fetch(), - temp=self.temperature.fetch(),fixcom=False,intraj=self.replay_file.fetch() ) - else: - raise ValueError("'" + self.mode.fetch() + "' is not a supported ensemble mode.") - - return ens - - def check(self): - """Function that deals with optional arguments. - - Makes sure that if the ensemble requires a thermostat or barostat that - they have been defined by the user and not given the default values. - """ - - super(InputEnsemble,self).check() - if self.mode.fetch() == "nvt": - if self.thermostat._explicit == False: - raise ValueError("No thermostat tag supplied for NVT simulation") - if self.mode.fetch() == "npt": - if self.thermostat._explicit == False: - raise ValueError("No thermostat tag supplied for NPT simulation") - if self.barostat._explicit == False: - raise ValueError("No barostat tag supplied for NPT simulation") - if self.barostat.thermostat._explicit == False: - raise ValueError("No thermostat tag supplied in barostat for NPT simulation") - - if self.timestep.fetch() <= 0: - raise ValueError("Non-positive timestep specified.") - if self.temperature.fetch() <= 0: - raise ValueError("Non-positive temperature specified.") - - if self.mode.fetch() == "npt": - if not self.pressure._explicit: - raise ValueError("Pressure should be supplied for constant pressure simulation") - if self.mode.fetch() == "npt" or self.mode.fetch() == "nvt": - if not self.temperature._explicit: - raise ValueError("Temperature should be supplied for constant temperature simulation") diff --git a/tools/i-pi/ipi/inputs/forces.py b/tools/i-pi/ipi/inputs/forces.py deleted file mode 100644 index d343e19e0f..0000000000 --- a/tools/i-pi/ipi/inputs/forces.py +++ /dev/null @@ -1,176 +0,0 @@ -"""Deals with creating the forcefield class. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - InputForces: Deals with creating all the forcefield objects. - InputForceBeads: Base class to deal with one particular forcefield object. - InputFBSocket: Deals with creating a forcefield using sockets. -""" - -__all__ = ['InputForces', 'InputForceBeads', "InputFBSocket"] - -from copy import copy -from ipi.engine.forces import * -from ipi.inputs.interface import InputInterfaceSocket -from ipi.utils.inputvalue import * - -class InputForceBeads(Input): - """ForceBeads input class. - - Handles generating one instance of a particular forcefield class from the xml - input file, and generating the xml checkpoint tags and data from an - instance of the object. - - Attributes: - nbeads: The number of beads that the forcefield will be evaluated on. - weight: A scaling factor for the contribution from this forcefield. - """ - - attribs = { "nbeads" : ( InputAttribute, { "dtype" : int, - "default" : 0, - "help" : "If the forcefield is to be evaluated on a contracted ring polymer, this gives the number of beads that are used. If not specified, the forcefield will be evaluated on the full ring polymer." } ), - "weight" : ( InputAttribute, { "dtype" : float, - "default" : 1.0, - "help" : "A scaling factor for this forcefield, to be applied before adding the force calculated by this forcefield to the total force." } ) - } - - default_help = "Base class that deals with the assigning of force calculation jobs and collecting the data." - default_label = "FORCEBEADS" - - def store(self, forceb): - """Takes a ForceBeads instance and stores a minimal representation of it. - - Args: - forceb: A ForceBeads object. - """ - - Input.store(self,forceb) - self.nbeads.store(forceb.nbeads) - self.weight.store(forceb.weight) - - def fetch(self): - """Creates a ForceBeads object. - - Returns: - A ForceBeads object. - """ - - super(InputForceBeads,self).fetch() - - return ForceBeads(model=ForceField(), nbeads=self.nbeads.fetch(), weight=self.weight.fetch()) - - def check(self): - """Checks for optional parameters.""" - - super(InputForceBeads,self).check() - if self.nbeads.fetch() < 0: - raise ValueError("The forces must be evaluated over a positive number of beads.") - - -class InputFBSocket(InputForceBeads, InputInterfaceSocket): - """Creates a ForceBeads object with a socket interface. - - Handles generating one instance of a socket interface forcefield class. - Shares its attributes between InputForceBeads, which deals with creating the - forcefield, and InputInterfaceSocket, which deals with creating the socket - interface. - """ - - attribs = copy(InputInterfaceSocket.attribs) - attribs.update(InputForceBeads.attribs) - - default_help = "Deals with the assigning of force calculation jobs to different driver codes, and collecting the data, using a socket for the data communication." - default_label = "SOCKET" - - def store(self, forceb): - """Takes a ForceField instance and stores a minimal representation of it. - - Args: - forceb: A ForceBeads object with a FFSocket forcemodel object. - """ - - if (not type(forceb.f_model) is FFSocket): - raise TypeError("The type " + type(forceb.f_model).__name__ + " is not a valid socket forcefield") - - InputForceBeads.store(self,forceb) - InputInterfaceSocket.store(self,forceb.f_model.socket) - - def fetch(self): - """Creates a ForceBeads object. - - Returns: - A ForceBeads object with the correct socket parameters. - """ - - return ForceBeads(model=FFSocket( interface=InputInterfaceSocket.fetch(self) ),nbeads=self.nbeads.fetch(),weight=self.weight.fetch() ) - - def check(self): - """Deals with optional parameters.""" - - InputInterfaceSocket.check(self) - InputForceBeads.check(self) - - -class InputForces(Input): - """Deals with creating all the forcefield objects required in the - simulation. - - Dynamic fields: - socket: Socket object to create the server socket. - """ - - #At the moment only socket driver codes implemented, other types - #could be used in principle - dynamic = { "socket" : (InputFBSocket, { "help" : InputFBSocket.default_help } ) - } - - default_help = "Deals with creating all the necessary forcefield objects." - default_label = "FORCES" - - def fetch(self): - """Returns a list of the output objects included in this dynamic - container. - - Returns: - A list of tuples, with each tuple being of the form ('type', 'object'), - where 'type' is the type of forcefield, and 'object' is a - """ - - super(InputForces, self).fetch() - flist = [ (n, f.fetch()) for (n, f) in self.extra ] - - return flist - - def store(self, flist): - """Stores a list of the output objects, creating a sequence of - dynamic containers. - - Args: - flist: A list of tuples, with each tuple being of the form - ('type', 'object') where 'type' is the type of forcefield - and 'object' is a forcefield object of that type. - """ - - super(InputForces, self).store() - self.extra = [] - - for el in flist: - if el[0]=="socket": - iff = InputFBSocket() - iff.store(el[1]) - self.extra.append(("socket", iff)) diff --git a/tools/i-pi/ipi/inputs/initializer.py b/tools/i-pi/ipi/inputs/initializer.py deleted file mode 100644 index f78a617e2a..0000000000 --- a/tools/i-pi/ipi/inputs/initializer.py +++ /dev/null @@ -1,406 +0,0 @@ -"""Deals with creating the initiliazer class. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - InputInitializer: Initializes the classes that initialize the simulation - data. - InputInitFile: Initializes the classes that initialize the simulation data - from a file. Rather than initializing one piece of data, everything that - can be initialized from that file will be. - InputInitPositions: Initializes the positions. - InputInitMomenta: Initializes the momenta. - InputInitVelocities: Initializes the velocities. - InputInitMasses: Initializes the masses. - InputInitLabels: Initializes the atom labels. - InputInitCell: Initializes the cell. - InputInitThermo: Initializes the thermostat. - InputInitBase: The base class for all Initializer objects. - InputInitIndexed: The class for all Initializer objects which can be called - to initialize data for a particular atom or bead. -""" - -import numpy as np -from copy import copy, deepcopy -import ipi.utils.mathtools as mt -import ipi.engine.initializer as ei -from ipi.utils.inputvalue import * -from ipi.inputs.beads import InputBeads -from ipi.inputs.cell import InputCell -from ipi.utils.io import io_xml -from ipi.utils.messages import verbosity, warning - -__all__ = ['InputInitializer', 'InputInitFile', 'InputInitPositions', 'InputInitMomenta', 'InputInitVelocities', 'InputInitMasses', 'InputInitLabels', 'InputInitCell', 'InputInitThermo'] - -class InputInitBase(InputValue): - """Base class to handle initialization. - - Attributes: - mode: The type of data to be initialized from. - _initclass: Which InputInit class to use to read the data. - _storageclass: Which data type to use to hold the data. - """ - - attribs = deepcopy(InputValue.attribs) - attribs["mode"] = (InputAttribute,{ "dtype" : str, "default": "other", "help": "The input data format. 'xyz' and 'pdb' stand for xyz and pdb input files respectively. 'chk' stands for initialization from a checkpoint file. 'manual' means that the value to initialize from is giving explicitly as a vector. 'thermal' means that the data is to be generated from a Maxwell-Boltzmann distribution at the given temperature.", "options": None } ) - - default_label = "INITBASE" - default_help = "This is the base class for initialization. Initializers for different aspects of the simulation can be inherit for it for the base methods." - - _initclass = ei.InitBase - _storageclass = float - - def __init__(self, help=None, default=None, dtype=None, options=None, dimension=None): - """Initializes InputInitFile. - - Just calls the parent initialize function with appropriate arguments. - """ - - super(InputInitBase,self).__init__(dtype=str, dimension=dimension, default=default, options=options, help=help) - - def store(self, ibase): - """Takes a InitBase instance and stores a minimal representation of it. - - Args: - ibase: An input base object. - """ - - if ibase.mode == "manual": - if hasattr(value, __len__): - value = io_xml.write_list(ibase.value) - else: # if it's a single value then just write the value - value = io_xml.write_type(self._storageclass, ibase.value) - else: # just store the value as a string - value = ibase.value - - super(InputInitBase,self).store(value, units=ibase.units) - - for k in self.attribs: # store additional attributes from the input class - self.__dict__[k].store(ibase.__dict__[k]) - - def getval(self): - """Calculates the value from the data supplied in the xml file. - - Either reads the string from the input file as an array of numbers, - or as a string specifying either a file name or a single value. - """ - - value = super(InputInitBase,self).fetch() - if self.mode.fetch() == "manual": - if '[' in value and ']' in value: # value appears to be a list - if self._storageclass is float: - value = io_xml.read_array(np.float, value) - else: - value = io_xml.read_list(value) - else: - value = io_xml.read_type(self._storageclass, value) - else: - value = str(value) # typically this will be a no-op - return value - - def fetch(self, initclass=None): - """Creates an input base object. - - Returns: - An input base object. - """ - - rdict = {} - for k in self.attribs: - rdict[k] = self.__dict__[k].fetch() - - if initclass is None: # allows for some flexibility in return class - initclass = self._initclass - - return initclass(value=self.getval(), **rdict) - - -class InputInitFile(InputInitBase): - """Class to handle initialization from a file.""" - - attribs = deepcopy(InputInitBase.attribs) - attribs["mode"][1]["default"] = "chk" - attribs["mode"][1]["options"] = ["xyz", "pdb", "chk"] - attribs["mode"][1]["help"] = "The input data format. 'xyz' and 'pdb' stand for xyz and pdb input files respectively. 'chk' stands for initialization from a checkpoint file." - - default_label = "INITFILE" - default_help = "This is the class to initialize from file." - - -class InputInitThermo(InputInitBase): - """Class to handle initialization of the thermostat.""" - - attribs = deepcopy(InputInitBase.attribs) - attribs["mode"][1]["default"] = "manual" - attribs["mode"][1]["options"] = ["chk", "manual"] - attribs["mode"][1]["help"] = "'chk' stands for initialization from a checkpoint file. 'manual' means that the value to initialize from is giving explicitly as a vector." - - default_label = "INITTHERMO" - default_help = "This is the class to initialize the thermostat (ethermo and fictitious momenta)." - - -class InputInitIndexed(InputInitBase): - """Class to handle initialization of properties which the value of each - bead and atom can be specified. - - Attributes: - index: Which atom to initialize the value of. - bead: Which bead to initialize the value of. - """ - - attribs = deepcopy(InputInitBase.attribs) - attribs["index"] = (InputAttribute,{ "dtype" : int, "default": -1, "help": "The index of the atom for which the value will be set. If a negative value is specified, then all atoms are assumed." } ) - attribs["bead"] = (InputAttribute,{ "dtype" : int, "default": -1, "help": "The index of the bead for which the value will be set. If a negative value is specified, then all beads are assumed." } ) - - default_label = "INITINDEXED" - default_help = "This is a helper class to initialize with an index." - - -class InputInitPositions(InputInitIndexed): - """Class to handle initialization of the positions.""" - - attribs = deepcopy(InputInitIndexed.attribs) - attribs["mode"][1]["default"] = "chk" - attribs["mode"][1]["options"] = ["manual", "xyz", "pdb", "chk"] - attribs["mode"][1]["help"] = "The input data format. 'xyz' and 'pdb' stand for xyz and pdb input files respectively. 'chk' stands for initialization from a checkpoint file. 'manual' means that the value to initialize from is giving explicitly as a vector." - - default_label = "INITPOSITIONS" - default_help = "This is the class to initialize positions." - _initclass = ei.InitIndexed - - -class InputInitMomenta(InputInitPositions): - """Class to handle initialization of the momenta.""" - - attribs = deepcopy(InputInitPositions.attribs) - attribs["mode"][1]["options"].append( "thermal" ) - attribs["mode"][1]["help"] = "The input data format. 'xyz' and 'pdb' stand for xyz and pdb input files respectively. 'chk' stands for initialization from a checkpoint file. 'manual' means that the value to initialize from is giving explicitly as a vector. 'thermal' means that the data is to be generated from a Maxwell-Boltzmann distribution at the given temperature." - - default_label = "INITMOMENTA" - default_help = "This is the class to initialize momenta." - - def fetch(self): - """Creates an momentum initializer object. - - Note that the momenta can be initialized by a single value, specifying - the temperature at which to thermalize the momenta. - """ - - if self.mode.fetch() == "thermal": - return self._initclass(value=float(InputValue.fetch(self)), mode=self.mode.fetch(), units=self.units.fetch(), index=self.index.fetch(), bead=self.bead.fetch()) - else: - return super(InputInitMomenta,self).fetch() - - -class InputInitVelocities(InputInitMomenta): - """Class to handle initialization of the velocities.""" - - attribs = deepcopy(InputInitMomenta.attribs) - - default_label = "INITVELOCITIES" - default_help = "This is the class to initialize velocities." - - -class InputInitMasses(InputInitPositions): - """Class to handle initialization of the masses.""" - - attribs = deepcopy(InputInitPositions.attribs) - - default_label = "INITMASSES" - default_help = "This is the class to initialize atomic masses." - - -class InputInitLabels(InputInitPositions): - """Class to handle initialization of the atom labels.""" - - attribs = deepcopy(InputInitPositions.attribs) - - default_label = "INITLABELS" - default_help = "This is the class to initialize atomic labels." - - _storageclass = str - - -class InputInitCell(InputInitBase): - """Class to handle initialization of the cell.""" - - attribs = deepcopy(InputInitBase.attribs) - attribs["mode"] = (InputAttribute, { "dtype" : str, - "default": "manual", - "options": ["manual", "pdb", "chk", "abc", "abcABC"], - "help" : "This decides whether the system box is created from a cell parameter matrix, or from the side lengths and angles between them. If 'mode' is 'manual', then 'cell' takes a 9-elements vector containing the cell matrix (row-major). If 'mode' is 'abcABC', then 'cell' takes an array of 6 floats, the first three being the length of the sides of the system parallelopiped, and the last three being the angles (in degrees) between those sides. Angle A corresponds to the angle between sides b and c, and so on for B and C. If mode is 'abc', then this is the same as for 'abcABC', but the cell is assumed to be orthorhombic. 'pdb' and 'chk' read the cell from a PDB or a checkpoint file, respectively."} ) - - default_label = "INITCELL" - default_help = "This is the class to initialize cell." - - def fetch(self): - """Creates a cell initializer object. - - Note that the cell can be initialized from the lengths of the sides and - the angles between them instead of by a vector, as specified by the - 'abc' or 'abcABC' modes. - """ - - mode = self.mode.fetch() - - ibase = super(InputInitCell,self).fetch() - if mode == "abc" or mode == "abcABC": - - h = io_xml.read_array(np.float, ibase.value) - - if mode == "abc": - if h.size != 3: - raise ValueError("If you are initializing cell from cell side lengths you must pass the 'cell' tag an array of 3 floats.") - else: - h = mt.abc2h(h[0], h[1], h[2], np.pi/2, np.pi/2, np.pi/2) - elif mode == "abcABC": - if h.size != 6: - raise ValueError("If you are initializing cell from cell side lengths and angles you must pass the 'cell' tag an array of 6 floats.") - else: - h = mt.abc2h(h[0], h[1], h[2], h[3]*np.pi/180.0, h[4]*np.pi/180.0, h[5]*np.pi/180.0) - - h.shape = (9,) - ibase.value = h - mode = "manual" - - if mode == "manual": - h = ibase.value - if h.size != 9: - raise ValueError("Cell objects must contain a 3x3 matrix describing the cell vectors.") - - if not (h[3] == 0.0 and h[6] == 0.0 and h[7] == 0.0): - warning("Cell vector matrix must be upper triangular, all elements below the diagonal being set to zero.", verbosity.low) - h[3] = h[6] = h[7] = 0 - ibase.value = h - - return self._initclass(value=ibase.value, mode=mode, units=self.units.fetch()) - - -class InputInitializer(Input): - """Input class to handle initialization. - - Attributes: - nbeads: The number of beads to be used in the simulation. - - Dynamic fields: - positions: An object to initialize the positions from. - velocities: An object to initialize the velocities from. - momenta: An object to initialize the momenta from. - cell: An object to initialize the cell from. - masses: An object to initialize the masses from. - labels: An object to initialize the labels from. - gle: An object to initialize the GLE matrices from. - file: A file from which to initialize multiple properties from. Anything - that can be initialized either directly or indirectly from this file - will be. - """ - - attribs = { "nbeads" : (InputAttribute, {"dtype" : int, - "help" : "The number of beads. Will override any provision from inside the initializer. A ring polymer contraction scheme is used to scale down the number of beads if required. If instead the number of beads is scaled up, higher normal modes will be initialized to zero."}) - } - - dynamic = { - "positions" : (InputInitPositions, { "help" : "Initializes atomic positions. Will take a 'units' attribute of dimension 'length'"}), - "velocities" : (InputInitVelocities, { "help" : "Initializes atomic velocities. Will take a 'units' attribute of dimension 'velocity'" }), - "momenta" : (InputInitMomenta, { "help" : "Initializes atomic momenta. Will take a 'units' attribute of dimension 'momentum'" }), - "masses" : (InputInitMasses, { "help" : "Initializes atomic masses. Will take a 'units' attribute of dimension 'mass'" }), - "labels" : (InputInitLabels, { "help" : "Initializes atomic labels" }), - "cell" : (InputInitCell, { "help" : "Initializes the configuration of the cell. Will take a 'units' attribute of dimension 'length'" }), - "file" : (InputInitFile, { "help" : "Initializes everything possible for the given mode. Will take a 'units' attribute of dimension 'length'. The unit conversion will only be applied to the positions and cell parameters." }), - "gle" : (InputInitThermo, { "help" : "Initializes the additional momenta in a GLE thermostat." }) - } - - default_help = "Specifies the number of beads, and how the system should be initialized." - default_label = "INITIALIZER" - - def write(self, name="", indent=""): - """Overloads Input write() function so that we never write out - InputInitializer to restart files. - - Returns: - An empty string. - """ - - return "" - - def store(self, ii): - """Takes a Initializer instance and stores a minimal representation of it. - - Args: - ii: An initializer object. - """ - - self.extra = [] - - for (k, el) in ii.queue: - if k == "positions" : - ip = InputInitPositions() - ip.store(el) - elif k == "velocities" : - ip = InputInitVelocities() - ip.store(el) - elif k == "momenta" : - ip = InputInitMomenta() - ip.store(el) - elif k == "masses" : - ip = InputInitMasses() - ip.store(el) - elif k == "labels" : - ip = InputInitLabels() - ip.store(el) - elif k == "cell" : - ip = InputInitCell() - ip.store(el) - elif k == "gle" : - ip = InputInitThermo() - ip.store(el) - self.extra.append((k, ip)) - - self.nbeads.store(ii.nbeads) - - def fetch(self): - """Creates an initializer object. - - Returns: - An initializer object. - """ - - super(InputInitializer,self).fetch() - - initlist = [] - for (k,v) in self.extra: - if v.mode.fetch() == "chk" and v.fetch(initclass=ei.InitIndexed).units != "": - raise ValueError("Cannot specify units for initialization from a checkpoint file - units should be defined _inside_ the file.") - if k == "file": - mode = v.mode.fetch() - if mode == "xyz" or mode == "manual" or mode == "pdb" or mode == "chk": - initlist.append( ( "positions", v.fetch(initclass=ei.InitIndexed) ) ) - if mode == "xyz" or mode == "pdb" or mode == "chk": - rm = v.fetch(initclass=ei.InitIndexed) - rm.units = "" - initlist.append( ( "masses", rm ) ) - initlist.append( ( "labels", v.fetch(initclass=ei.InitIndexed) ) ) - if mode == "pdb" or mode == "chk": - initlist.append( ( "cell", v.fetch(initclass=ei.InitIndexed) ) ) - if mode == "chk": - rm = v.fetch(initclass=ei.InitIndexed) - rm.units = "" - initlist.append( ( "momenta", rm ) ) - else: - initlist.append( (k, v.fetch()) ) - - return ei.Initializer(self.nbeads.fetch(), initlist ) diff --git a/tools/i-pi/ipi/inputs/interface.py b/tools/i-pi/ipi/inputs/interface.py deleted file mode 100644 index 2ff092a665..0000000000 --- a/tools/i-pi/ipi/inputs/interface.py +++ /dev/null @@ -1,125 +0,0 @@ -"""Deals with creating the interface between the wrapper and the socket. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - InputInterface: Deals with creating the Interface object from a file, and - writing the checkpoints. -""" - -__all__ = [ 'InputInterfaceSocket' ] - -import socket, select, threading, signal, string, os, time -import numpy as np -from ipi.utils.messages import verbosity, warning -from ipi.utils.inputvalue import * -from ipi.interfaces.sockets import * - - -class InputInterfaceSocket(Input): - """Interface input class. - - Handles generating the apporopriate interface class from the xml - input file, and generating the xml checkpoin tags and data from an - instance of the object. - - Attributes: - mode: A string giving the type of socket used. - pbc: A boolean giving whether the atom positions will be folded back - into the unit cell before being sent through the socket or not. - - Fields: - address: A string giving the host name. - port: An integer giving the port used by the socket. - slots: An integer giving the maximum allowed backlog of queued clients. - latency: A float giving the number of seconds that the interface waits - before updating the client list. - timeout: A float giving a number of seconds after which a calculation core - is considered dead. Defaults to zero, i.e. no timeout. - """ - - fields = {"address": (InputValue, {"dtype" : str, - "default" : "localhost", - "help" : "This gives the server address that the socket will run on." } ), - "port": (InputValue, {"dtype" : int, - "default" : 65535, - "help" : "This gives the port number that defines the socket."} ), - "slots": (InputValue, {"dtype" : int, - "default" : 4, - "help" : "This gives the number of client codes that can queue at any one time."} ), - "latency": (InputValue, {"dtype" : float, - "default" : 1e-3, - "help" : "This gives the number of seconds between each check for new clients."} ), - "timeout": (InputValue, {"dtype" : float, - "default" : 0.0, - "help" : "This gives the number of seconds before assuming a calculation has died. If 0 there is no timeout." } )} - attribs = { "mode": (InputAttribute, {"dtype" : str, - "options" : [ "unix", "inet" ], - "default" : "inet", - "help" : "Specifies whether the driver interface will listen onto a internet socket [inet] or onto a unix socket [unix]." } ), - "pbc": ( InputAttribute, { "dtype" : bool, - "default" : True, - "help" : "Applies periodic boundary conditions to the atoms coordinates before passing them on to the driver code." }) - } - - default_help = "Specifies the parameters for the socket interface." - default_label = "INTERFACE" - - def store(self, iface): - """Takes an Interface instance and stores a minimal representation of it. - - Args: - iface: An interface object. - """ - - super(InputInterfaceSocket,self).store(iface) - self.latency.store(iface.latency) - self.mode.store(iface.mode) - self.address.store(iface.address) - self.port.store(iface.port) - self.slots.store(iface.slots) - self.timeout.store(iface.timeout) - self.pbc.store(iface.dopbc) - - def fetch(self): - """Creates an InterfaceSocket object. - - Returns: - An interface object with the appropriate socket given the attributes - of the InputInterfaceSocket object. - """ - - super(InputInterfaceSocket,self).fetch() - return InterfaceSocket(address=self.address.fetch(), port=self.port.fetch(), - slots=self.slots.fetch(), mode=self.mode.fetch(), - latency=self.latency.fetch(), timeout=self.timeout.fetch(), dopbc=self.pbc.fetch()) - - def check(self): - """Function that deals with optional arguments.""" - - super(InputInterfaceSocket,self).check() - if self.port.fetch() < 1 or self.port.fetch() > 65535: - raise ValueError("Port number " + str(self.port.fetch()) + " out of acceptable range.") - elif self.port.fetch() < 1025: - warning("Low port number being used, this may interrupt important system processes.", verbosity.low) - - if self.slots.fetch() < 1 or self.slots.fetch() > 5: - raise ValueError("Slot number " + str(self.slots.fetch()) + " out of acceptable range.") - if self.latency.fetch() < 0: - raise ValueError("Negative latency parameter specified.") - if self.timeout.fetch() < 0.0: - raise ValueError("Negative timeout parameter specified.") diff --git a/tools/i-pi/ipi/inputs/normalmodes.py b/tools/i-pi/ipi/inputs/normalmodes.py deleted file mode 100644 index 0e46051049..0000000000 --- a/tools/i-pi/ipi/inputs/normalmodes.py +++ /dev/null @@ -1,84 +0,0 @@ -"""Deals with creating the normal mode representation arrays. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - InputNormalModes: Deals with creating the normal mode objects. -""" - -import numpy as np -from copy import copy -from ipi.engine.normalmodes import * -from ipi.utils.inputvalue import * -from ipi.utils.units import * - -__all__ = ['InputNormalModes'] - -class InputNormalModes(InputArray): - """ Storage class for NormalModes engine. - - Describes how normal-modes transformation and integration should be - performed. - - Attributes: - mode: Specifies the method by which the dynamical masses are created. - transform: Specifies whether the normal mode calculation will be - done using a FFT transform or a matrix multiplication. - """ - - attribs = copy(InputArray.attribs) - attribs["mode"] = (InputAttribute, {"dtype" : str, - "default" : "rpmd", - "help" : "Specifies the technique to be used to calculate the dynamical masses. 'rpmd' simply assigns the bead masses the physical mass. 'manual' sets all the normal mode frequencies except the centroid normal mode manually. 'pa-cmd' takes an argument giving the frequency to set all the non-centroid normal modes to. 'wmax-cmd' is similar to 'pa-cmd', except instead of taking one argument it takes two ([wmax,wtarget]). The lowest-lying normal mode will be set to wtarget for a free particle, and all the normal modes will coincide at frequency wmax. ", - "options" : ['pa-cmd', 'wmax-cmd', 'manual', 'rpmd']}) - attribs["transform"] = (InputValue,{"dtype" : str, - "default" : "fft", - "help" : "Specifies whether to calculate the normal mode transform using a fast Fourier transform or a matrix multiplication. For small numbers of beads the matrix multiplication may be faster.", - "options" : ['fft', 'matrix']}) - - default_help = "Deals with the normal mode transformations, including the adjustment of bead masses to give the desired ring polymer normal mode frequencies if appropriate. Takes as arguments frequencies, of which different numbers must be specified and which are used to scale the normal mode frequencies in different ways depending on which 'mode' is specified." - default_label = "NORMALMODES" - - def __init__(self, help=None, dimension=None, default=None, dtype=None): - """ Initializes InputNormalModes. - - Just calls the parent initialization function with appropriate arguments. - """ - - super(InputNormalModes,self).__init__(help=help, default=default, dtype=float, dimension="frequency") - - def store(self, nm): - """Takes a normal modes instance and stores a minimal representation - of it. - - Args: - nm: A normal modes object. - """ - - super(InputNormalModes,self).store(nm.nm_freqs) - self.mode.store(nm.mode) - self.transform.store(nm.transform_method) - - def fetch(self): - """Creates a normal modes object. - - Returns: - A normal modes object. - """ - - super(InputNormalModes,self).check() - return NormalModes(self.mode.fetch(), self.transform.fetch(), super(InputNormalModes,self).fetch() ) diff --git a/tools/i-pi/ipi/inputs/outputs.py b/tools/i-pi/ipi/inputs/outputs.py deleted file mode 100644 index 5141c79beb..0000000000 --- a/tools/i-pi/ipi/inputs/outputs.py +++ /dev/null @@ -1,323 +0,0 @@ -"""Deals with creating the output objects. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - InputOutputs: Creates a list of all the output objects. - InputProperties: Deals with property output. - InputTrajectory: Deals with trajectory output. - InputCheckpoint: Deals with restart file output. -""" -import numpy as np -from copy import copy -import ipi.engine.outputs -from ipi.utils.depend import * -from ipi.utils.inputvalue import * -from ipi.engine.properties import getkey - -__all__=['InputOutputs', 'InputProperties', 'InputTrajectory', - 'InputCheckpoint'] - -class InputProperties(InputArray): - """Simple input class to describe output for properties. - - Storage class for PropertyOutput. - - Attributes: - filename: The name of the file to output to. - stride: The number of steps that should be taken between outputting the - data to file. - flush: An integer describing how often the output streams are flushed, - so that it doesn't wait for the buffer to fill before outputting to - file. - """ - - default_help = """This class deals with the output of properties to one file. Between each property tag there should be an array of strings, each of which specifies one property to be output.""" - default_label = "PROPERTIES" - - attribs = copy(InputArray.attribs) - attribs["filename"] = (InputAttribute,{ "dtype" : str, "default": "out", - "help": "A string to specify the name of the file that is output. The file name is given by 'prefix'.'filename' + format_specifier. The format specifier may also include a number if multiple similar files are output."} ) - attribs["stride"] = (InputAttribute,{ "dtype" : int, "default": 1, - "help": "The number of steps between successive writes." } ) - attribs["flush"] = (InputAttribute, {"dtype" : int, "default" : 1, - "help" : "How often should streams be flushed. 1 means each time, zero means never." }) - - def __init__(self, help=None, default=None, dtype=None, dimension=None): - """Initializes InputProperties. - - Just calls the parent initialization function with appropriate arguments. - """ - - super(InputProperties,self).__init__(help=help, default=default, dtype=str, dimension=dimension) - - def fetch(self): - """Returns a PropertyOutput object.""" - - return ipi.engine.outputs.PropertyOutput(filename=self.filename.fetch(), - stride=self.stride.fetch(), flush=self.flush.fetch(), outlist=super(InputProperties,self).fetch()) - - def store(self, prop): - """Stores a PropertyOutput object.""" - - super(InputProperties,self).store(prop.outlist) - self.stride.store(prop.stride) - self.flush.store(prop.flush) - self.filename.store(prop.filename) - - def check(self): - """Checks for optional parameters.""" - - super(InputProperties,self).check() - if self.stride.fetch() < 0: - raise ValueError("The stride length for the properties file output must be positive.") - - -class InputTrajectory(InputValue): - """Simple input class to describe output for trajectories. - - Storage class for TrajectoryOutput. - - Attributes: - filename: The (base) name of the file to output to. - stride: The number of steps that should be taken between outputting the - data to file. - format: The format of the trajectory output file. - cell_units: The units that the cell parameters are given in. - bead: If the trajectory is a per-bead property, this can be used to - specify a single bead to output. If negative, it defaults to - the centroid. - flush: An integer describing how often the output streams are flushed, - so that it doesn't wait for the buffer to fill before outputting to - file. - """ - - default_help = """This class defines how one trajectory file should be output. Between each trajectory tag one string should be given, which specifies what data is to be output.""" - default_label = "TRAJECTORY" - - attribs = copy(InputValue.attribs) - attribs["filename"] = (InputAttribute,{ "dtype" : str, "default": "traj", - "help": "A string to specify the name of the file that is output. The file name is given by 'prefix'.'filename' + format_specifier. The format specifier may also include a number if multiple similar files are output."} ) - attribs["stride"] = (InputAttribute,{ "dtype" : int, "default": 1, - "help": "The number of steps between successive writes." } ) - attribs["format"] = (InputAttribute,{ "dtype" : str, "default": "xyz", - "help": "The output file format.", - "options": ['xyz', 'pdb'] } ) - attribs["cell_units"] = (InputAttribute,{ "dtype" : str, "default": "", - "help": "The units for the cell dimensions." } ) - attribs["bead"] = (InputAttribute,{ "dtype" : int, "default": -1, - "help": "Print out only the specified bead. A negative value means print all." } ) - attribs["flush"] = (InputAttribute, {"dtype" : int, "default" : 1, - "help" : "How often should streams be flushed. 1 means each time, zero means never." }) - - def __init__(self, help=None, default=None, dtype=None, dimension=None): - """Initializes InputTrajectory. - - Just calls the parent initialization function with appropriate arguments. - """ - - super(InputTrajectory,self).__init__(help=help, default=default, dtype=str, dimension=dimension) - - def fetch(self): - """Returns a TrajectoryOutput object.""" - - return ipi.engine.outputs.TrajectoryOutput(filename=self.filename.fetch(), stride=self.stride.fetch(), - flush=self.flush.fetch(), what=super(InputTrajectory,self).fetch(), - format=self.format.fetch(), cell_units=self.cell_units.fetch(), ibead=self.bead.fetch()) - - def store(self, traj): - """Stores a PropertyOutput object.""" - - super(InputTrajectory,self).store(traj.what) - self.stride.store(traj.stride) - self.flush.store(traj.flush) - self.filename.store(traj.filename) - self.format.store(traj.format) - self.cell_units.store(traj.cell_units) - self.bead.store(traj.ibead) - - def check(self): - """Checks for optional parameters.""" - - super(InputTrajectory,self).check() - if self.stride.fetch() < 0: - raise ValueError("The stride length for the trajectory file output must be positive.") - - -class InputCheckpoint(InputValue): - """Simple input class to describe output for properties. - - Storage class for CheckpointOutput. - - Attributes: - filename: The (base) name of the file to output to. - stride: The number of steps that should be taken between outputting the - data to file. - overwrite: whether checkpoints should be overwritten, or multiple - files output. - """ - - default_help = """This class defines how a checkpoint file should be output. Optionally, between the checkpoint tags, you can specify one integer giving the current step of the simulation. By default this integer will be zero.""" - default_label = "CHECKPOINT" - - attribs=copy(InputValue.attribs) - attribs["filename"] = (InputAttribute,{ "dtype" : str, "default": "restart", - "help": "A string to specify the name of the file that is output. The file name is given by 'prefix'.'filename' + format_specifier. The format specifier may also include a number if multiple similar files are output."} ) - attribs["stride"] = (InputAttribute,{ "dtype" : int, "default": 1, - "help": "The number of steps between successive writes." } ) - attribs["overwrite"] = (InputAttribute,{ "dtype" : bool, "default": True, - "help": "This specifies whether or not each consecutive checkpoint file will overwrite the old one."} ) - - def __init__(self, help=None, default=None, dtype=None, dimension=None): - """Initializes InputCheckpoint. - - Just calls the parent initialization function with appropriate arguments. - """ - - super(InputCheckpoint,self).__init__(help=help, default=default, dtype=int, dimension=dimension) - - def fetch(self): - """Returns a CheckpointOutput object.""" - - step = super(InputCheckpoint,self).fetch() - return ipi.engine.outputs.CheckpointOutput(self.filename.fetch(), self.stride.fetch(), self.overwrite.fetch(), step=step ) - - def parse(self, xml=None, text=""): - """Overwrites the standard parse function so that we can specify this tag - in the input without any data. - - We can use the syntax to do this - - Args: - xml: An xml node containing all the data for the parent tag. - text: The data to read the data from. Will be None if we have not - specified any data. - """ - - # just a quick hack to allow an empty element - try: - super(InputCheckpoint,self).parse(xml,text) - except: #TODO make this except a specific exception, not every one - self.value = 0 #This could hide actual errors, at least in theory. - - def store(self, chk): - """Stores a CheckpointOutput object.""" - - super(InputCheckpoint,self).store(chk.step) - self.stride.store(chk.stride) - self.filename.store(chk.filename) - self.overwrite.store(chk.overwrite) - - def check(self): - """Checks for optional parameters.""" - - super(InputCheckpoint,self).check() - if self.stride.fetch() < 0: - raise ValueError("The stride length for the checkpoint file output must be positive.") - - -class InputOutputs(Input): - """ List of outputs input class. - - An example of a dynamic input class: a variable number of tags might be - present, corresponding to different output requests. This allows for - instance to print multiple property outputs, with different content - and/or output frequency. - - Attributes: - prefix: A string that will be appended to all output files from this - simulation. - - Dynamic fields: - trajectory: Specifies a trajectory to be output - properties: Specifies some properties to be output. - checkpoint: Specifies a checkpoint file to be output. - """ - - attribs = { "prefix" : ( InputAttribute, { "dtype" : str, - "default" : "i-pi", - "help" : "A string that will be prepended to each output file name. The file name is given by 'prefix'.'filename' + format_specifier. The format specifier may also include a number if multiple similar files are output." }) - } - - dynamic = { "properties" : (InputProperties, { "help" : "Each of the properties tags specify how to create a file in which one or more properties are written, one line per frame. " } ), - "trajectory" : (InputTrajectory, { "help" : "Each of the trajectory tags specify how to create a trajectory file, containing a list of per-atom coordinate properties. " } ), - "checkpoint" : (InputCheckpoint, { "help" : "Each of the checkpoint tags specify how to create a checkpoint file, which can be used to restart a simulation. " } ), - } - - default_help = """This class defines how properties, trajectories and checkpoints should be output during the simulation. May contain zero, one or many instances of properties, trajectory or checkpoint tags, each giving instructions on how one output file should be created and managed.""" - default_label = "OUTPUTS" - - @classmethod - def make_default(cls): - """Used to make the default value of the outputs class for use when no - output is specified. - - Needed since this is a fairly complicated default, with many mutable - objects, and the default has to be generated by a function that does not - use any mutable objects as arguments. - """ - - return [ ipi.engine.outputs.PropertyOutput(filename="i-pi.md", stride=10, outlist=[ "time", "step", "conserved", "temperature", "potential", "kinetic_cv" ] ), - ipi.engine.outputs.TrajectoryOutput(filename="i-pi.pos", stride=100, what="positions", format="xyz"), - ipi.engine.outputs.CheckpointOutput(filename="i-pi.checkpoint", stride=1000, overwrite=True)] - - def fetch(self): - """Returns a list of the output objects included in this dynamic - container. - - Returns: - A list of tuples, with each tuple being of the form ('type', 'object') - where 'type' is the type of output object and 'object' is a particular - object of that type. - """ - - super(InputOutputs, self).fetch() - outlist = [ p.fetch() for (n, p) in self.extra ] - prefix = self.prefix.fetch() - if not prefix == "": - for p in outlist: - p.filename = prefix + "." + p.filename - - return outlist - - def store(self, plist): - """ Stores a list of the output objects, creating a sequence of - dynamic containers. - - Args: - plist: A list of tuples, with each tuple being of the form - ('type', 'object') where 'type' is the type of forcefield and - 'object' is a particular object of that type. - """ - - super(InputOutputs, self).store() - self.extra = [] - - self.prefix.store("") - for el in plist: - if (isinstance(el, ipi.engine.outputs.PropertyOutput)): - ip = InputProperties() - ip.store(el) - self.extra.append(("properties", ip)) - elif (isinstance(el, ipi.engine.outputs.TrajectoryOutput)): - ip = InputTrajectory() - ip.store(el) - self.extra.append(("trajectory", ip)) - elif (isinstance(el, ipi.engine.outputs.CheckpointOutput)): - ip = InputCheckpoint() - ip.store(el) - self.extra.append(("checkpoint", ip)) diff --git a/tools/i-pi/ipi/inputs/prng.py b/tools/i-pi/ipi/inputs/prng.py deleted file mode 100644 index e3464ca791..0000000000 --- a/tools/i-pi/ipi/inputs/prng.py +++ /dev/null @@ -1,101 +0,0 @@ -"""Deals with creating the random number generator. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Generates a random number generator either from a seed number, or from a -state vector. - -Classes: - InputRandom: Deals with creating the Random object from a file, and - writing the checkpoints. -""" - -__all__ = ['InputRandom'] - -import numpy as np -from ipi.utils.prng import * -from ipi.utils.inputvalue import * - -class InputRandom(Input): - """Random input class. - - Handles generating the appropriate random number class from the xml - input file, and generating the xml checkpoint tags and data from an - instance of the object. - - Attributes: - seed: An optional integer giving a seed to initialize the random number - generator from. Defaults to 123456. - state: An optional array giving the state of the random number generator. - Defaults to an empty array. - has_gauss: An optional integer giving whether there is a stored - Gaussian number or not. Defaults to 0. - gauss: An optional float giving the stored Gaussian number. Defaults to - 0.0. - set_pos: An optional integer giving the position in the state array - that is being read from. Defaults to 0. - """ - - fields = {"seed" : (InputValue, {"dtype" : int, - "default" : 123456, - "help" : "This is the seed number used to generate the initial state of the random number generator."}), - "state" : (InputArray, {"dtype" : np.uint, - "default" : input_default(factory=np.zeros, kwargs={'shape': (0,), 'dtype': np.uint}), - "help" : "Gives the state vector for the random number generator. Avoid directly modifying this unless you are very familiar with the inner workings of the algorithm used."}), - "has_gauss" : (InputValue, {"dtype" : int, - "default" : 0, - "help" : "Determines whether there is a stored gaussian number or not. A value of 0 means there is none stored."}), - "gauss" : (InputValue, {"dtype" : float, - "default" : 0.00, - "help" : "The stored Gaussian number." }), - "set_pos" : (InputValue, {"dtype" : int, - "default" : 0, - "help" : "Gives the position in the state array that the random number generator is reading from."})} - - default_help = "Deals with the pseudo-random number generator." - default_label = "PRNG" - - def store(self, prng): - """Takes a random number instance and stores a minimal - representation of it. - - Args: - prng: A random number object from which to initialize from. - """ - - super(InputRandom,self).store(prng) - self.seed.store(prng.seed) - gstate = prng.state - self.state.store(gstate[1]) - self.set_pos.store(gstate[2]) - self.has_gauss.store(gstate[3]) - self.gauss.store(gstate[4]) - - def fetch(self): - """Creates a random number object. - - Returns: - An random number object of the appropriate type and with the - appropriate properties given the attributes of the InputRandom - object. - """ - - super(InputRandom,self).fetch() - if not self.state._explicit: - return Random(seed=self.seed.fetch()) - else: - return Random(state=('MT19937',self.state.fetch(), self.set_pos.fetch(), self.has_gauss.fetch(), self.gauss.fetch() )) diff --git a/tools/i-pi/ipi/inputs/simulation.py b/tools/i-pi/ipi/inputs/simulation.py deleted file mode 100644 index d020547cd2..0000000000 --- a/tools/i-pi/ipi/inputs/simulation.py +++ /dev/null @@ -1,193 +0,0 @@ -"""Deals with creating the simulation class. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - InputSimulation: Deals with creating the Simulation object from a file, and - writing the checkpoints. -""" - -__all__ = ['InputSimulation'] - -import numpy as np -import os.path, sys -import ipi.engine.simulation -from ipi.utils.depend import * -from ipi.utils.inputvalue import * -from ipi.utils.units import * -from ipi.utils.prng import * -from ipi.utils.io import * -from ipi.utils.io.io_xml import * -from ipi.utils.messages import verbosity -from ipi.inputs.forces import InputForces -from ipi.inputs.prng import InputRandom -from ipi.inputs.initializer import InputInitializer -from ipi.inputs.beads import InputBeads -from ipi.inputs.cell import InputCell -from ipi.inputs.ensembles import InputEnsemble -from ipi.inputs.outputs import InputOutputs -from ipi.inputs.normalmodes import InputNormalModes -from ipi.engine.normalmodes import NormalModes -from ipi.engine.atoms import Atoms -from ipi.engine.beads import Beads -from ipi.engine.cell import Cell -from ipi.engine.initializer import Initializer - -class InputSimulation(Input): - """Simulation input class. - - Handles generating the appropriate forcefield class from the xml input file, - and generating the xml checkpoint tags and data from an instance of the - object. - - Attributes: - verbosity: A string saying how much should be output to standard output. - - Fields: - force: A restart force instance. Used as a model for all the replicas. - ensemble: A restart ensemble instance. - beads: A restart beads instance. - normal_modes: Setup of normal mode integrator. - cell: A restart cell instance. - output: A list of the required outputs. - prng: A random number generator object. - step: An integer giving the current simulation step. Defaults to 0. - total_steps: The total number of steps. Defaults to 1000 - total_time: The wall clock time limit. Defaults to 0 (no limit). - initialize: An array of strings giving all the quantities that should - be output. - """ - - fields = { "forces" : (InputForces, { "help" : InputForces.default_help }), - "ensemble": (InputEnsemble, { "help" : InputEnsemble.default_help } ), - "prng" : (InputRandom, { "help" : InputRandom.default_help, - "default" : input_default(factory=Random)} ), - "initialize" : (InputInitializer, { "help" : InputInitializer.default_help, - "default" : input_default(factory=Initializer) } ), - "beads" : (InputBeads, { "help" : InputBeads.default_help, - "default" : input_default(factory=Beads, kwargs={'natoms': 0, 'nbeads': 0}) } ), - "normal_modes" : (InputNormalModes, { "help" : InputNormalModes.default_help, - "default" : input_default(factory=NormalModes, kwargs={'mode': "rpmd"}) } ), - "cell" : (InputCell, { "help" : InputCell.default_help, - "default" : input_default(factory=Cell) }), - "output" : (InputOutputs, { "help" : InputOutputs.default_help, - "default": input_default(factory=InputOutputs.make_default) }), - "step" : ( InputValue, { "dtype" : int, - "default" : 0, - "help" : "The current simulation time step." }), - "total_steps": ( InputValue, { "dtype" : int, - "default" : 1000, - "help" : "The total number of steps that will be done. If 'step' is equal to or greater than 'total_steps', then the simulation will finish." }), - "total_time" : ( InputValue, { "dtype" : float, - "default" : 0, - "help" : "The maximum wall clock time (in seconds)." }), - } - - attribs = { "verbosity" : (InputAttribute, { "dtype" : str, - "default" : "low", - "options" : [ "quiet", "low", "medium", "high", "debug" ], - "help" : "The level of output on stdout." - }) - } - - default_help = "This is the top level class that deals with the running of the simulation, including holding the simulation specific properties such as the time step and outputting the data." - default_label = "SIMULATION" - - def store(self, simul): - """Takes a simulation instance and stores a minimal representation of it. - - Args: - simul: A simulation object. - """ - - super(InputSimulation,self).store() - self.forces.store(simul.flist) - self.ensemble.store(simul.ensemble) - - self.beads.store(simul.beads) - - self.normal_modes.store(simul.nm) - self.cell.store(simul.cell) - self.prng.store(simul.prng) - self.step.store(simul.step) - self.total_steps.store(simul.tsteps) - self.total_time.store(simul.ttime) - self.output.store(simul.outputs) - - # this we pick from the messages class. kind of a "global" but it seems to - # be the best way to pass around the (global) information on the level of output. - if verbosity.debug: - self.verbosity.store("debug") - elif verbosity.high: - self.verbosity.store("high") - elif verbosity.medium: - self.verbosity.store("medium") - elif verbosity.low: - self.verbosity.store("low") - elif verbosity.quiet: - self.verbosity.store("quiet") - else: - raise ValueError("Invalid verbosity level") - - def fetch(self): - """Creates a simulation object. - - Returns: - A simulation object of the appropriate type and with the appropriate - properties and other objects given the attributes of the - InputSimulation object. - - Raises: - TypeError: Raised if one of the file types in the stride keyword - is incorrect. - """ - - super(InputSimulation,self).fetch() - - # small hack: initialize here the verbosity level -- we really assume to have - # just one simulation object - verbosity.level=self.verbosity.fetch() - - # this creates a simulation object which gathers all the little bits - #TODO use named arguments since this list is a bit too long... - rsim = ipi.engine.simulation.Simulation(self.beads.fetch(), self.cell.fetch(), - self.forces.fetch(), self.ensemble.fetch(), self.prng.fetch(), - self.output.fetch(), self.normal_modes.fetch(), - self.initialize.fetch(), self.step.fetch(), - tsteps=self.total_steps.fetch(), - ttime=self.total_time.fetch()) - - # this does all of the piping between the components of the simulation - rsim.bind() - - return rsim - - def check(self): - """Function that deals with optional arguments. - - Deals with the difference between classical and PI dynamics. If there is - no beads argument, the bead positions are generated from the atoms, with - the necklace being fixed at the atom position. Similarly, if no nbeads - argument is specified a classical simulation is done. - - Raises: - TypeError: Raised if no beads or atoms attribute is defined. - """ - - super(InputSimulation,self).check() - if self.total_steps.fetch() <= self.step.fetch(): - raise ValueError("Current step greater than total steps, no dynamics will be done.") diff --git a/tools/i-pi/ipi/inputs/thermostats.py b/tools/i-pi/ipi/inputs/thermostats.py deleted file mode 100644 index 5c1ec2d65b..0000000000 --- a/tools/i-pi/ipi/inputs/thermostats.py +++ /dev/null @@ -1,195 +0,0 @@ -"""Deals with creating the thermostats class. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Chooses between the different possible thermostat options and creates the -appropriate thermostat object, with suitable parameters. - -Classes: - InputThermo: Deals with creating the thermostat object from a file, and - writing the checkpoints. -""" - -__all__ = ['InputThermo'] - -import numpy as np -from ipi.utils.depend import * -from ipi.utils.inputvalue import * -from ipi.engine.thermostats import * - -class InputThermo(Input): - """Thermostat input class. - - Handles generating the appropriate thermostat class from the xml input file, - and generating the xml checkpoiunt tags and data from an instance of the - object. - - Attributes: - mode: An optional string giving the type of the thermostat used. Defaults - to 'langevin'. - - Fields: - ethermo: An optional float giving the amount of heat energy transferred - to the bath. Defaults to 0.0. - tau: An optional float giving the damping time scale. Defaults to 1.0. - pile_scale: Scaling for the PILE damping relative to the critical damping. - A: An optional array of floats giving the drift matrix. Defaults to 0.0. - C: An optional array of floats giving the static covariance matrix. - Defaults to 0.0. - s: An optional array of floats giving the additional momentum-scaled - momenta in GLE. Defaults to 0.0. - """ - - attribs = { "mode": (InputAttribute, { "dtype" : str, - "options" : [ "", "langevin", "svr", "pile_l", "pile_g", "gle", "nm_gle", "nm_gle_g" ], - "help" : "The style of thermostatting. 'langevin' specifies a white noise langevin equation to be attached to the cartesian representation of the momenta. 'svr' attaches a velocity rescaling thermostat to the cartesian representation of the momenta. Both 'pile_l' and 'pile_g' attaches a white noise langevin thermostat to the normal mode representation, with 'pile_l' attaching a local langevin thermostat to the centroid mode and 'pile_g' instead attaching a global velocity rescaling thermostat. 'gle' attaches a colored noise langevin thermostat to the cartesian representation of the momenta, 'nm_gle' attaches a colored noise langevin thermostat to the normal mode representation of the momenta and a langevin thermostat to the centroid and 'nm_gle_g' attaches a gle thermostat to the normal modes and a svr thermostat to the centroid." - }) } - fields = { "ethermo" : (InputValue, { "dtype" : float, - "default" : 0.0, - "help" : "The initial value of the thermostat energy. Used when the simulation is restarted to guarantee continuity of the conserved quantity.", - "dimension" : "energy" }), - "tau" : (InputValue, { "dtype" : float, - "default" : 0.0, - "help" : "The friction coefficient for white noise thermostats.", - "dimension" : "time" }), - "pile_scale" : (InputValue, { "dtype" : float, - "default" : 1.0, - "help" : "Scaling for the PILE damping relative to the critical damping."} ), - "A" : (InputArray, { "dtype" : float, - "default" : input_default(factory=np.zeros, args = (0,)), - "help" : "The friction matrix for GLE thermostats.", - "dimension" : "frequency" }), - "C" : (InputArray, { "dtype" : float, - "default" : input_default(factory=np.zeros, args = (0,)), - "help" : "The covariance matrix for GLE thermostats.", - "dimension" : "temperature" }), - "s" : (InputArray, { "dtype" : float, - "default" : input_default(factory=np.zeros, args = (0,)), - "help" : "Input values for the additional momenta in GLE.", - "dimension" : "ms-momentum" }) - } - - default_help = "Simulates an external heat bath to keep the velocity distribution at the correct temperature." - default_label = "THERMOSTATS" - - def store(self, thermo): - """Takes a thermostat instance and stores a minimal representation of it. - - Args: - thermo: A thermostat object. - - Raises: - TypeError: Raised if the thermostat is not a recognized type. - """ - - super(InputThermo,self).store(thermo) - if type(thermo) is ThermoLangevin: - self.mode.store("langevin") - self.tau.store(thermo.tau) - elif type(thermo) is ThermoSVR: - self.mode.store("svr") - self.tau.store(thermo.tau) - elif type(thermo) is ThermoPILE_L: - self.mode.store("pile_l") - self.tau.store(thermo.tau) - self.pile_scale.store(thermo.pilescale) - elif type(thermo) is ThermoPILE_G: - self.mode.store("pile_g") - self.tau.store(thermo.tau) - self.pile_scale.store(thermo.pilescale) - elif type(thermo) is ThermoGLE: - self.mode.store("gle") - self.A.store(thermo.A) - if dget(thermo,"C")._func is None: - self.C.store(thermo.C) - self.s.store(thermo.s) - elif type(thermo) is ThermoNMGLE: - self.mode.store("nm_gle") - self.A.store(thermo.A) - if dget(thermo,"C")._func is None: - self.C.store(thermo.C) - self.s.store(thermo.s) - elif type(thermo) is ThermoNMGLEG: - self.mode.store("nm_gle_g") - self.A.store(thermo.A) - self.tau.store(thermo.tau) - if dget(thermo,"C")._func is None: - self.C.store(thermo.C) - self.s.store(thermo.s) - elif type(thermo) is Thermostat: - self.mode.store("") - else: - raise TypeError("Unknown thermostat mode " + type(thermo).__name__) - self.ethermo.store(thermo.ethermo) - - def fetch(self): - """Creates a thermostat object. - - Returns: - A thermostat object of the appropriate type and with the appropriate - parameters given the attributes of the InputThermo object. - - Raises: - TypeError: Raised if the thermostat type is not a recognized option. - """ - - super(InputThermo,self).fetch() - if self.mode.fetch() == "langevin": - thermo = ThermoLangevin(tau=self.tau.fetch()) - elif self.mode.fetch() == "svr": - thermo = ThermoSVR(tau=self.tau.fetch()) - elif self.mode.fetch() == "pile_l": - thermo = ThermoPILE_L(tau=self.tau.fetch(), scale=self.pile_scale.fetch()) - elif self.mode.fetch() == "pile_g": - thermo = ThermoPILE_G(tau=self.tau.fetch(), scale=self.pile_scale.fetch()) - elif self.mode.fetch() == "gle": - rC = self.C.fetch() - if len(rC) == 0: - rC = None - thermo = ThermoGLE(A=self.A.fetch(),C=rC) - thermo.s = self.s.fetch() - elif self.mode.fetch() == "nm_gle": - rC = self.C.fetch() - if len(rC) == 0: - rC = None - thermo = ThermoNMGLE(A=self.A.fetch(),C=rC) - thermo.s = self.s.fetch() - elif self.mode.fetch() == "nm_gle_g": - rC = self.C.fetch() - if len(rC) == 0: - rC = None - thermo = ThermoNMGLEG(A=self.A.fetch(),C=rC, tau=self.tau.fetch()) - thermo.s = self.s.fetch() - elif self.mode.fetch() == "" : - thermo=Thermostat() - else: - raise TypeError("Invalid thermostat mode " + self.mode.fetch()) - - thermo.ethermo = self.ethermo.fetch() - - return thermo - - def check(self): - """Checks that the parameter arrays represents a valid thermostat.""" - - super(InputThermo,self).check() - - if self.mode.fetch() in ["langevin", "svr", "pile_l", "pile_g", "nm_gle_g"]: - if self.tau.fetch() <= 0: - raise ValueError("The thermostat friction coefficient must be set to a positive value") - if self.mode.fetch() in ["gle", "nm_gle", "nm_gle_g"]: - pass # PERHAPS DO CHECKS THAT MATRICES SATISFY REASONABLE CONDITIONS (POSITIVE-DEFINITENESS, ETC) diff --git a/tools/i-pi/ipi/interfaces/README b/tools/i-pi/ipi/interfaces/README deleted file mode 100644 index d5693d8f35..0000000000 --- a/tools/i-pi/ipi/interfaces/README +++ /dev/null @@ -1,8 +0,0 @@ - -- Interfaces between i-PI and the drivers -- - - * This is the directory containing the code that deals with the socket - interface. - - * Files: - - sockets.py: Deals with the driver communication and the wrapper socket - and threading interface. diff --git a/tools/i-pi/ipi/interfaces/__init__.py b/tools/i-pi/ipi/interfaces/__init__.py deleted file mode 100644 index 68af0572bf..0000000000 --- a/tools/i-pi/ipi/interfaces/__init__.py +++ /dev/null @@ -1 +0,0 @@ -__all__ = ["sockets"] diff --git a/tools/i-pi/ipi/interfaces/sockets.py b/tools/i-pi/ipi/interfaces/sockets.py deleted file mode 100644 index f946cf3149..0000000000 --- a/tools/i-pi/ipi/interfaces/sockets.py +++ /dev/null @@ -1,773 +0,0 @@ -"""Deals with the socket communication between the PIMD and driver code. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Deals with creating the socket, transmitting and receiving data, accepting and -removing different driver routines and the parallelization of the force -calculation. - -Classes: - Status: Simple class to keep track of the status, uses bitwise or to give - combinations of different status options. - DriverSocket: Class to deal with communication between a client and - the driver code. - InterfaceSocket: Host server class. Deals with distribution of all the jobs - between the different client servers. - -Functions: - Message: Sends a header string through the socket. - -Exceptions: - Disconnected: Raised if client has been disconnected. - InvalidStatus: Raised if client has the wrong status. Shouldn't have to be - used if the structure of the program is correct. -""" - -__all__ = ['InterfaceSocket'] - -import numpy as np -import sys, os -import socket, select, threading, signal, string, time -from ipi.utils.depend import depstrip -from ipi.utils.messages import verbosity, warning, info -from ipi.utils.softexit import softexit - - -HDRLEN = 12 -UPDATEFREQ = 10 -TIMEOUT = 5.0 -SERVERTIMEOUT = 2.0*TIMEOUT -NTIMEOUT = 10 - -def Message(mystr): - """Returns a header of standard length HDRLEN.""" - - return string.ljust(string.upper(mystr), HDRLEN) - - -class Disconnected(Exception): - """Disconnected: Raised if client has been disconnected.""" - - pass - -class InvalidSize(Exception): - """Disconnected: Raised if client returns forces with inconsistent number of atoms.""" - - pass - -class InvalidStatus(Exception): - """InvalidStatus: Raised if client has the wrong status. - - Shouldn't have to be used if the structure of the program is correct. - """ - - pass - -class Status: - """Simple class used to keep track of the status of the client. - - Uses bitwise or to give combinations of different status options. - i.e. Status.Up | Status.Ready would be understood to mean that the client - was connected and ready to receive the position and cell data. - - Attributes: - Disconnected: Flag for if the client has disconnected. - Up: Flag for if the client is running. - Ready: Flag for if the client has ready to receive position and cell data. - NeedsInit: Flag for if the client is ready to receive forcefield - parameters. - HasData: Flag for if the client is ready to send force data. - Busy: Flag for if the client is busy. - Timeout: Flag for if the connection has timed out. - """ - - Disconnected = 0 - Up = 1 - Ready = 2 - NeedsInit = 4 - HasData = 8 - Busy = 16 - Timeout = 32 - - -class DriverSocket(socket.socket): - """Deals with communication between the client and driver code. - - Deals with sending and receiving the data from the driver code. Keeps track - of the status of the driver. Initializes the driver forcefield, sends the - position and cell data, and receives the force data. - - Attributes: - _buf: A string buffer to hold the reply from the driver. - status: Keeps track of the status of the driver. - lastreq: The ID of the last request processed by the client. - locked: Flag to mark if the client has been working consistently on one image. - """ - - def __init__(self, socket): - """Initializes DriverSocket. - - Args: - socket: A socket through which the communication should be done. - """ - - super(DriverSocket,self).__init__(_sock=socket) - self._buf = np.zeros(0,np.byte) - self.peername = self.getpeername() - self.status = Status.Up - self.waitstatus = False - self.lastreq = None - self.locked = False - - def shutdown(self, how=socket.SHUT_RDWR): - - self.sendall(Message("exit")) - self.status = Status.Disconnected - super(DriverSocket,self).shutdown(how) - - def poll(self): - """Waits for driver status.""" - - self.status = Status.Disconnected # sets disconnected as failsafe status, in case _getstatus fails and exceptions are ignored upstream - self.status = self._getstatus() - - def _getstatus(self): - """Gets driver status. - - Returns: - An integer labelling the status via bitwise or of the relevant members - of Status. - """ - - if not self.waitstatus: - try: - readable, writable, errored = select.select([], [self], []) - if self in writable: - self.sendall(Message("status")) - self.waitstatus = True - except: - return Status.Disconnected - - try: - reply = self.recv(HDRLEN) - self.waitstatus = False # got status reply - except socket.timeout: - warning(" @SOCKET: Timeout in status recv!", verbosity.debug ) - return Status.Up | Status.Busy | Status.Timeout - except: - return Status.Disconnected - - if not len(reply) == HDRLEN: - return Status.Disconnected - elif reply == Message("ready"): - return Status.Up | Status.Ready - elif reply == Message("needinit"): - return Status.Up | Status.NeedsInit - elif reply == Message("havedata"): - return Status.Up | Status.HasData - else: - warning(" @SOCKET: Unrecognized reply: " + str(reply), verbosity.low ) - return Status.Up - - def recvall(self, dest): - """Gets the potential energy, force and virial from the driver. - - Args: - dest: Object to be read into. - - Raises: - Disconnected: Raised if client is disconnected. - - Returns: - The data read from the socket to be read into dest. - """ - - blen = dest.itemsize*dest.size - if (blen > len(self._buf)): - self._buf.resize(blen) - bpos = 0 - ntimeout = 0 - - while bpos < blen: - timeout = False - -# pre-2.5 version. - try: - bpart = "" - bpart = self.recv(blen - bpos) - if len(bpart) == 0: raise socket.timeout # There is a problem if this returns no data - self._buf[bpos:bpos + len(bpart)] = np.fromstring(bpart, np.byte) - except socket.timeout: - warning(" @SOCKET: Timeout in status recvall, trying again!", verbosity.low) - timeout = True - ntimeout += 1 - if ntimeout > NTIMEOUT: - warning(" @SOCKET: Couldn't receive within %5d attempts. Time to give up!" % (NTIMEOUT), verbosity.low) - raise Disconnected() - pass - if (not timeout and bpart == 0): - raise Disconnected() - bpos += len(bpart) - -# post-2.5 version: slightly more compact for modern python versions -# try: -# bpart = 1 -# bpart = self.recv_into(self._buf[bpos:], blen-bpos) -# except socket.timeout: -# print " @SOCKET: Timeout in status recvall, trying again!" -# timeout = True -# pass -# if (not timeout and bpart == 0): -# raise Disconnected() -# bpos += bpart -#TODO this Disconnected() exception currently just causes the program to hang. -#This should do something more graceful - - if np.isscalar(dest): - return np.fromstring(self._buf[0:blen], dest.dtype)[0] - else: - return np.fromstring(self._buf[0:blen], dest.dtype).reshape(dest.shape) - - def initialize(self, rid, pars): - """Sends the initialization string to the driver. - - Args: - rid: The index of the request, i.e. the replica that - the force calculation is for. - pars: The parameter string to be sent to the driver. - - Raises: - InvalidStatus: Raised if the status is not NeedsInit. - """ - - if self.status & Status.NeedsInit: - try: - self.sendall(Message("init")) - self.sendall(np.int32(rid)) - self.sendall(np.int32(len(pars))) - self.sendall(pars) - except: - self.poll() - return - else: - raise InvalidStatus("Status in init was " + self.status) - - def sendpos(self, pos, cell): - """Sends the position and cell data to the driver. - - Args: - pos: An array containing the atom positions. - cell: A cell object giving the system box. - - Raises: - InvalidStatus: Raised if the status is not Ready. - """ - - if (self.status & Status.Ready): - try: - self.sendall(Message("posdata")) - self.sendall(cell.h, 9*8) - self.sendall(cell.ih, 9*8) - self.sendall(np.int32(len(pos)/3)) - self.sendall(pos, len(pos)*8) - except: - self.poll() - return - else: - raise InvalidStatus("Status in sendpos was " + self.status) - - def getforce(self): - """Gets the potential energy, force and virial from the driver. - - Raises: - InvalidStatus: Raised if the status is not HasData. - Disconnected: Raised if the driver has disconnected. - - Returns: - A list of the form [potential, force, virial, extra]. - """ - - if (self.status & Status.HasData): - self.sendall(Message("getforce")); - reply = "" - while True: - try: - reply = self.recv(HDRLEN) - except socket.timeout: - warning(" @SOCKET: Timeout in getforce, trying again!", verbosity.low) - continue - if reply == Message("forceready"): - break - else: - warning(" @SOCKET: Unexpected getforce reply: %s" % (reply), verbosity.low) - if reply == "": - raise Disconnected() - else: - raise InvalidStatus("Status in getforce was " + self.status) - - mu = np.float64() - mu = self.recvall(mu) - - mlen = np.int32() - mlen = self.recvall(mlen) - mf = np.zeros(3*mlen,np.float64) - mf = self.recvall(mf) - - mvir = np.zeros((3,3),np.float64) - mvir = self.recvall(mvir) - - #! Machinery to return a string as an "extra" field. Comment if you are using a old patched driver that does not return anything! - mlen = np.int32() - mlen = self.recvall(mlen) - if mlen > 0 : - mxtra = np.zeros(mlen,np.character) - mxtra = self.recvall(mxtra) - mxtra = "".join(mxtra) - else: - mxtra = "" - - #!TODO must set up a machinery to intercept the "extra" return field - return [mu, mf, mvir, mxtra] - - -class InterfaceSocket(object): - """Host server class. - - Deals with distribution of all the jobs between the different client servers - and both initially and as clients either finish or are disconnected. - Deals with cleaning up after all calculations are done. Also deals with the - threading mechanism, and cleaning up if the interface is killed. - - Attributes: - address: A string giving the name of the host network. - port: An integer giving the port the socket will be using. - slots: An integer giving the maximum allowed backlog of queued clients. - mode: A string giving the type of socket used. - latency: A float giving the number of seconds the interface will wait - before updating the client list. - timeout: A float giving a timeout limit for considering a calculation dead - and dropping the connection. - dopbc: A boolean which decides whether or not to fold the bead positions - back into the unit cell before passing them to the client code. - server: The socket used for data transmition. - clients: A list of the driver clients connected to the server. - requests: A list of all the jobs required in the current PIMD step. - jobs: A list of all the jobs currently running. - _poll_thread: The thread the poll loop is running on. - _prev_kill: Holds the signals to be sent to clean up the main thread - when a kill signal is sent. - _poll_true: A boolean giving whether the thread is alive. - _poll_iter: An integer used to decide whether or not to check for - client connections. It is used as a counter, once it becomes higher - than the pre-defined number of steps between checks the socket will - update the list of clients and then be reset to zero. - """ - - def __init__(self, address="localhost", port=31415, slots=4, mode="unix", latency=1e-3, timeout=1.0, dopbc=True): - """Initializes interface. - - Args: - address: An optional string giving the name of the host server. - Defaults to 'localhost'. - port: An optional integer giving the port number. Defaults to 31415. - slots: An optional integer giving the maximum allowed backlog of - queueing clients. Defaults to 4. - mode: An optional string giving the type of socket. Defaults to 'unix'. - latency: An optional float giving the time in seconds the socket will - wait before updating the client list. Defaults to 1e-3. - timeout: Length of time waiting for data from a client before we assume - the connection is dead and disconnect the client. - dopbc: A boolean which decides whether or not to fold the bead positions - back into the unit cell before passing them to the client code. - - Raises: - NameError: Raised if mode is not 'unix' or 'inet'. - """ - - self.address = address - self.port = port - self.slots = slots - self.mode = mode - self.latency = latency - self.timeout = timeout - self.dopbc = dopbc - self._poll_thread = None - self._prev_kill = {} - self._poll_true = False - self._poll_iter = 0 - - def open(self): - """Creates a new socket. - - Used so that we can create a interface object without having to also - create the associated socket object. - """ - - if self.mode == "unix": - self.server = socket.socket(socket.AF_UNIX, socket.SOCK_STREAM) - try: - self.server.bind("/tmp/ipi_" + self.address) - info("Created unix socket with address " + self.address, verbosity.medium) - except: - raise ValueError("Error opening unix socket. Check if a file " + ("/tmp/ipi_" + self.address) + " exists, and remove it if unused.") - - elif self.mode == "inet": - self.server = socket.socket(socket.AF_INET, socket.SOCK_STREAM) - self.server.bind((self.address,self.port)) - info("Created inet socket with address " + self.address + " and port number " + str(self.port), verbosity.medium) - else: - raise NameError("InterfaceSocket mode " + self.mode + " is not implemented (should be unix/inet)") - - self.server.listen(self.slots) - self.server.settimeout(SERVERTIMEOUT) - self.clients = [] - self.requests = [] - self.jobs = [] - - def close(self): - """Closes down the socket.""" - - info(" @SOCKET: Shutting down the driver interface.", verbosity.low ) - - for c in self.clients[:]: - if (c.status & Status.Up): - c.shutdown(socket.SHUT_RDWR) - - self.server.shutdown(socket.SHUT_RDWR) - self.server.close() - if self.mode == "unix": - os.unlink("/tmp/ipi_" + self.address) - - def queue(self, atoms, cell, pars=None, reqid=0): - """Adds a request. - - Note that the pars dictionary need to be sent as a string of a - standard format so that the initialization of the driver can be done. - - Args: - atoms: An Atoms object giving the atom positions. - cell: A Cell object giving the system box. - pars: An optional dictionary giving the parameters to be sent to the - driver for initialization. Defaults to {}. - reqid: An optional integer that identifies requests of the same type, - e.g. the bead index - - Returns: - A list giving the status of the request of the form {'atoms': Atoms - object giving the atom positions, 'cell': Cell object giving the - system box, 'pars': parameter string, 'result': holds the result as a - list once the computation is done, 'status': a string labelling the - status, 'id': the id of the request, usually the bead number, 'start': - the starting time for the calculation, used to check for timeouts.}. - """ - - par_str = " " - - if not pars is None: - for k,v in pars.items(): - par_str += k + " : " + str(v) + " , " - else: - par_str = " " - - # APPLY PBC -- this is useful for codes such as LAMMPS that don't do full PBC when computing distances - pbcpos = depstrip(atoms.q).copy() - if self.dopbc: - cell.array_pbc(pbcpos) - - newreq = {"pos": pbcpos, "cell": cell, "pars": par_str, - "result": None, "status": "Queued", "id": reqid, - "start": -1 } - - self.requests.append(newreq) - return newreq - - def release(self, request): - """Empties the list of requests once finished. - - Args: - request: A list of requests that are done. - """ - - if request in self.requests: - self.requests.remove(request) - - def pool_update(self): - """Deals with keeping the pool of client drivers up-to-date during a - force calculation step. - - Deals with maintaining the client list. Clients that have - disconnected are removed and their jobs removed from the list of - running jobs and new clients are connected to the server. - """ - - for c in self.clients[:]: - if not (c.status & Status.Up): - try: - warning(" @SOCKET: Client " + str(c.peername) +" died or got unresponsive(C). Removing from the list.", verbosity.low) - c.shutdown(socket.SHUT_RDWR) - c.close() - except: - pass - c.status = Status.Disconnected - self.clients.remove(c) - for [k,j] in self.jobs[:]: - if j is c: - self.jobs = [ w for w in self.jobs if not ( w[0] is k and w[1] is j ) ] # removes pair in a robust way - #self.jobs.remove([k,j]) - k["status"] = "Queued" - k["start"] = -1 - - keepsearch = True - while keepsearch: - readable, writable, errored = select.select([self.server], [], [], 0.0) - if self.server in readable: - client, address = self.server.accept() - client.settimeout(TIMEOUT) - driver = DriverSocket(client) - info(" @SOCKET: Client asked for connection from "+ str( address ) +". Now hand-shaking.", verbosity.low) - driver.poll() - if (driver.status | Status.Up): - self.clients.append(driver) - info(" @SOCKET: Handshaking was successful. Added to the client list.", verbosity.low) - else: - warning(" @SOCKET: Handshaking failed. Dropping connection.", verbosity.low) - client.shutdown(socket.SHUT_RDWR) - client.close() - else: - keepsearch = False - - def pool_distribute(self): - """Deals with keeping the list of jobs up-to-date during a force - calculation step. - - Deals with maintaining the jobs list. Gets data from drivers that have - finished their calculation and removes that job from the list of running - jobs, adds jobs to free clients and initializes the forcefields of new - clients. - """ - - for c in self.clients: - if c.status == Status.Disconnected : # client disconnected. force a pool_update - self._poll_iter = UPDATEFREQ - return - if not c.status & ( Status.Ready | Status.NeedsInit ): - c.poll() - - for [r,c] in self.jobs[:]: - if c.status & Status.HasData: - try: - r["result"] = c.getforce() - if len(r["result"][1]) != len(r["pos"]): - raise InvalidSize - except Disconnected: - c.status = Status.Disconnected - continue - except InvalidSize: - warning(" @SOCKET: Client returned an inconsistent number of forces. Will mark as disconnected and try to carry on.", verbosity.low) - c.status = Status.Disconnected - continue - except: - warning(" @SOCKET: Client got in a awkward state during getforce. Will mark as disconnected and try to carry on.", verbosity.low) - c.status = Status.Disconnected - continue - c.poll() - while c.status & Status.Busy: # waits, but check if we got stuck. - if self.timeout > 0 and r["start"] > 0 and time.time() - r["start"] > self.timeout: - warning(" @SOCKET: Timeout! HASDATA for bead " + str(r["id"]) + " has been running for " + str(time.time() - r["start"]) + " sec.", verbosity.low) - warning(" @SOCKET: Client " + str(c.peername) + " died or got unresponsive(A). Disconnecting.", verbosity.low) - try: - c.shutdown(socket.SHUT_RDWR) - except: - pass - c.close() - c.status = Status.Disconnected - continue - c.poll() - if not (c.status & Status.Up): - warning(" @SOCKET: Client died a horrible death while getting forces. Will try to cleanup.", verbosity.low) - continue - r["status"] = "Done" - c.lastreq = r["id"] # saves the ID of the request that the client has just processed - self.jobs = [ w for w in self.jobs if not ( w[0] is r and w[1] is c ) ] # removes pair in a robust way - - if self.timeout > 0 and c.status != Status.Disconnected and r["start"] > 0 and time.time() - r["start"] > self.timeout: - warning(" @SOCKET: Timeout! Request for bead " + str( r["id"]) + " has been running for " + str(time.time() - r["start"]) + " sec.", verbosity.low) - warning(" @SOCKET: Client " + str(c.peername) + " died or got unresponsive(B). Disconnecting.",verbosity.low) - try: - c.shutdown(socket.SHUT_RDWR) - except socket.error: - e = sys.exc_info() - warning(" @SOCKET: could not shut down cleanly the socket. %s: %s in file '%s' on line %d" % (e[0].__name__, e[1], os.path.basename(e[2].tb_frame.f_code.co_filename), e[2].tb_lineno), verbosity.low ) - c.close() - c.poll() - c.status = Status.Disconnected - - freec = self.clients[:] - for [r2, c] in self.jobs: - freec.remove(c) - - pendr = self.requests[:] - pendr = [ r for r in self.requests if r["status"] == "Queued" ] - - for fc in freec[:]: - matched = False - # first, makes sure that the client is REALLY free - if not (fc.status & Status.Up): - self.clients.remove(fc) # if fc is in freec it can't be associated with a job (we just checked for that above) - continue - if fc.status & Status.HasData: - continue - if not (fc.status & (Status.Ready | Status.NeedsInit | Status.Busy) ): - warning(" @SOCKET: Client " + str(fc.peername) + " is in an unexpected status " + str(fc.status) + " at (1). Will try to keep calm and carry on.", verbosity.low) - continue - for match_ids in ( "match", "none", "free", "any" ): - for r in pendr[:]: - if match_ids == "match" and not fc.lastreq is r["id"]: - continue - elif match_ids == "none" and not fc.lastreq is None: - continue - elif match_ids == "free" and fc.locked: - continue - - info(" @SOCKET: Assigning [%5s] request id %4s to client with last-id %4s (% 3d/% 3d : %s)" % (match_ids, str(r["id"]), str(fc.lastreq), self.clients.index(fc), len(self.clients), str(fc.peername) ), verbosity.high ) - - while fc.status & Status.Busy: - fc.poll() - if fc.status & Status.NeedsInit: - fc.initialize(r["id"], r["pars"]) - fc.poll() - while fc.status & Status.Busy: # waits for initialization to finish. hopefully this is fast - fc.poll() - if fc.status & Status.Ready: - fc.sendpos(r["pos"], r["cell"]) - r["status"] = "Running" - r["start"] = time.time() # sets start time for the request - fc.poll() - self.jobs.append([r,fc]) - fc.locked = (fc.lastreq is r["id"]) - matched = True - # removes r from the list of pending jobs - pendr = [nr for nr in pendr if (not nr is r)] - break - else: - warning(" @SOCKET: Client " + str(fc.peername) + " is in an unexpected status " + str(fc.status) + " at (2). Will try to keep calm and carry on.", verbosity.low) - if matched: - break # doesn't do a second (or third) round if it managed - # to assign the job - - def _kill_handler(self, signal, frame): - """Deals with handling a kill call gracefully. - - Prevents any of the threads becoming zombies, by intercepting a - kill signal using the standard python function signal.signal() and - then closing the socket and the spawned threads before closing the main - thread. Called when signals SIG_INT and SIG_TERM are received. - - Args: - signal: An integer giving the signal number of the signal received - from the socket. - frame: Current stack frame. - """ - - warning(" @SOCKET: Kill signal. Trying to make a clean exit.", verbosity.low) - self.end_thread() - - softexit.trigger(" @SOCKET: Kill signal received") - - try: - self.__del__() - except: - pass - if signal in self._prev_kill: - self._prev_kill[signal](signal, frame) - - def _poll_loop(self): - """The main thread loop. - - Runs until either the program finishes or a kill call is sent. Updates - the pool of clients every UPDATEFREQ loops and loops every latency - seconds until _poll_true becomes false. - """ - - info(" @SOCKET: Starting the polling thread main loop.", verbosity.low) - self._poll_iter = UPDATEFREQ - while self._poll_true: - time.sleep(self.latency) - # makes sure to remove the last dead client as soon as possible -- and to get clients if we are dry - if self._poll_iter >= UPDATEFREQ or len(self.clients)==0 or (len(self.clients) > 0 and not(self.clients[0].status & Status.Up)): - self.pool_update() - self._poll_iter = 0 - self._poll_iter += 1 - self.pool_distribute() - - if os.path.exists("EXIT"): # softexit - info(" @SOCKET: Soft exit request from file EXIT. Flushing job queue.", verbosity.low) - # releases all pending requests - for r in self.requests: - r["status"] = "Exit" - for c in self.clients: - try: - c.shutdown(socket.SHUT_RDWR) - c.close() - except: - pass - # flush it all down the drain - self.clients = [] - self.jobs = [] - self._poll_thread = None - - def started(self): - """Returns a boolean specifying whether the thread has started yet.""" - - return (not self._poll_thread is None) - - def start_thread(self): - """Spawns a new thread. - - Splits the main program into two threads, one that runs the polling loop - which updates the client list, and one which gets the data. Also sets up - the machinery to deal with a kill call, in the case of a Ctrl-C or - similar signal the signal is intercepted by the _kill_handler function, - which cleans up the spawned thread before closing the main thread. - - Raises: - NameError: Raised if the polling thread already exists. - """ - - self.open() - if not self._poll_thread is None: - raise NameError("Polling thread already started") - self._poll_thread = threading.Thread(target=self._poll_loop, name="poll_" + self.address) - self._poll_thread.daemon = True - self._prev_kill[signal.SIGINT] = signal.signal(signal.SIGINT, self._kill_handler) - self._prev_kill[signal.SIGTERM] = signal.signal(signal.SIGTERM, self._kill_handler) - self._poll_true = True - self._poll_thread.start() - - def end_thread(self): - """Closes the spawned thread. - - Deals with cleaning up the spawned thread cleanly. First sets - _poll_true to false to indicate that the poll_loop should be exited, then - closes the spawned thread and removes it. - """ - - self._poll_true = False - if not self._poll_thread is None: - self._poll_thread.join() - self._poll_thread = None - self.close() diff --git a/tools/i-pi/ipi/tests/README b/tools/i-pi/ipi/tests/README deleted file mode 100644 index 029c87a726..0000000000 --- a/tools/i-pi/ipi/tests/README +++ /dev/null @@ -1,9 +0,0 @@ - -- Nosetests directory -- - - * This is the directory containing the tests that can be run with nosetests. - - * Files: - - common.py: Common helper functions for use in the tests. - - datest.py: Tests the dependency utility and some of the numpy - facilities. - - test_*.py: The actual tests for at least some of the code basis. diff --git a/tools/i-pi/ipi/tests/common.py b/tools/i-pi/ipi/tests/common.py deleted file mode 100644 index 3ffea431a1..0000000000 --- a/tools/i-pi/ipi/tests/common.py +++ /dev/null @@ -1,96 +0,0 @@ -"""Common helper functions for running the tests. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Functions: - local: Returns local folder of the tests directory. - -Classes: - TestSimulation: Can be used to test that a particular simulation - will run properly, given an input file and a driver code. -""" - -import glob -import os -import subprocess -import shutil -import tempfile - -def local(file=None): - """Returns local folder of the tests directory. - - Args: - - file: Append file to the local folder - """ - if file: - return os.sep.join(__file__.split(os.sep)[:-1]+[file]) - else: - return os.sep.join(__file__.split(os.sep)[:-1]) - -class TestSimulation(object): - """Simple class used to test various aspects of the simulation. - - Can be used to run an example given the location of an xml - input file and the location of a suitable driver code. - - Attributes: - finput: The name of the xml input file - folder_input: A string giving the directory the input file is held in. - fdriver: The location of a driver code. - cwd: Current working directory. - tmpdir: A temporary directory to run the simulation in. - """ - - def __init__(self, input, driver): - """Initializes TestSimulation. - - Args: - input: The name of the xml input file. - driver: The location of the driver code. - """ - - self.finput = input - self.folder_input = os.sep.join(input.split(os.sep)[:-1]) - self.fdriver = driver - self.cwd = os.getcwd() - self.tmpdir = tempfile.mkdtemp() - - # Copy needed files to tmpdir - for src in glob.glob("%s/*"%self.folder_input): - shutil.copy(src, self.tmpdir) - - os.chdir(self.tmpdir) - - def __del__(self): - """Cleans the temporary directory once the simulation is over.""" - - os.chdir(self.cwd) - shutil.rmtree(self.tmpdir) - - def run(self): - """Runs the simulation.""" - - # Run driver - p = subprocess.Popen("echo running %s"%self.fdriver, shell=True) - - # Start simulation - # TODO - print subprocess.check_output("ls", shell=True) - print subprocess.check_output("pwd", shell=True) - - # wait for driver to finish - p.wait() diff --git a/tools/i-pi/ipi/tests/datest.py b/tools/i-pi/ipi/tests/datest.py deleted file mode 100644 index aa608691ef..0000000000 --- a/tools/i-pi/ipi/tests/datest.py +++ /dev/null @@ -1,56 +0,0 @@ -"""Short test scripts. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Used to test the depend array view mechanism. -""" - -import sys -sys.path.append("../") -sys.path.append("../../") - -import utils.depend as dp -import numpy as np - -print "## Creation test" -a = dp.depend_array(name="a",value=np.zeros((2,2),float)) -b = dp.depend_array(name="b",value=np.zeros((2,2),float)) - -print "## Slicing test" -c = a[0] -print type(c) - -print "## Addition test" -c = a + b -print type(c) - -print "## Increment test" -c = np.zeros((2,2)) -c += a -print type(c) - -print "## Dot test" -c = np.dot(a,b) -print type(c) - -rdot = np.dot -def fdot(a,b): - return rdot(a,b).view(np.ndarray) -#np.dot=fdot - -print "## Dot-f test" -c = np.dot(a,b) diff --git a/tools/i-pi/ipi/tests/test.pos_0.pdb b/tools/i-pi/ipi/tests/test.pos_0.pdb deleted file mode 100644 index 426c470192..0000000000 --- a/tools/i-pi/ipi/tests/test.pos_0.pdb +++ /dev/null @@ -1,10 +0,0 @@ -CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 0.000 1.000 2.000 0.00 0.00 0 -ATOM 2 H 1 1 3.000 4.000 5.000 0.00 0.00 0 -ATOM 3 H 1 1 6.000 7.000 8.000 0.00 0.00 0 -END -CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 0.000 2.000 4.000 0.00 0.00 0 -ATOM 2 H 1 1 6.000 8.000 10.000 0.00 0.00 0 -ATOM 3 H 1 1 12.000 14.000 16.000 0.00 0.00 0 -END diff --git a/tools/i-pi/ipi/tests/test.pos_0.xyz b/tools/i-pi/ipi/tests/test.pos_0.xyz deleted file mode 100644 index 05ae14da54..0000000000 --- a/tools/i-pi/ipi/tests/test.pos_0.xyz +++ /dev/null @@ -1,10 +0,0 @@ -3 -# CELL(abcABC): 1.00000 1.00000 1.00000 90.00000 90.00000 90.00000 - O 0.00000e+00 1.00000e+00 2.00000e+00 - H 3.00000e+00 4.00000e+00 5.00000e+00 - H 6.00000e+00 7.00000e+00 8.00000e+00 -3 -# CELL(abcABC): 1.00000 1.00000 1.00000 90.00000 90.00000 90.00000 - O 0.00000e+00 2.00000e+00 4.00000e+00 - H 6.00000e+00 8.00000e+00 1.00000e+01 - H 1.20000e+01 1.40000e+01 1.60000e+01 diff --git a/tools/i-pi/ipi/tests/test_contraction.py b/tools/i-pi/ipi/tests/test_contraction.py deleted file mode 100644 index ad9556fbea..0000000000 --- a/tools/i-pi/ipi/tests/test_contraction.py +++ /dev/null @@ -1,127 +0,0 @@ -"""Tests ring polymer contraction. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . -""" - -import sys -sys.path.append("../") -sys.path.append("../../") - -from ipi.utils import nmtransform -import numpy as np -from numpy.testing import assert_almost_equal as assert_equals - -def check_up_and_down_scaling(n, q): - """Check if q expanding and then contracting a ring polymer is a no-op. - - Args: - n: The number of beads in the scaled ring polymer. - q: The original position array. - """ - - rescale = nmtransform.nm_rescale(q.shape[0], n) - print "Initial position of the beads:" - print q, q.shape, (q.shape[0], n) - - # rescale up to the n beads - beads_n = rescale.b1tob2(q) - print "Upscaled to %d beads:"%n - print beads_n, beads_n.shape - - beads_final = rescale.b2tob1(beads_n) - print "Final position of the beads:" - print beads_final - - assert_equals(q, beads_final) - return beads_n - -def check_rpc_consistency(n, q): - """Check if q expanding and then contracting a ring polymer is a no-op. - - Args: - n: The number of beads in the scaled ring polymer. - q: The original position array. - """ - - rescale1 = nmtransform.nm_rescale(q.shape[0], n) - rescale2 = nmtransform.nm_rescale(n,q.shape[0]) - - beads_n=rescale1.b1tob2(q) - beads_1=rescale1.b2tob1(beads_n) - beads_2=rescale2.b1tob2(beads_n) - - assert_equals(beads_1, beads_2) - -def check_centroid_pos(n, q): - """Check if expanding and then contracting a ring polymer - maintains the centroid. - - Args: - n: The number of beads in the scaled ring polymer. - q: The original position array. - """ - - beads_big = check_up_and_down_scaling(n, q) - rescale_big = nmtransform.mk_rs_matrix(n, 1) - rescale_q = nmtransform.mk_rs_matrix(q.shape[0], 1) - - centroid_big = np.dot(rescale_big, beads_big) - centroid_q = np.dot(rescale_q, q) - - assert_equals(centroid_q, centroid_big) - -numbers_to_check = range(10, 56, 9) -def test_1_to_n(): - """One bead tests.""" - - for n in numbers_to_check: - q = np.array([[0.0,0.0,0.0, 1.0,0.0,0.0]]) - yield check_up_and_down_scaling, n, q - yield check_rpc_consistency, n, q - yield check_centroid_pos, n, q - -def test_2_to_n(): - """Two bead tests.""" - - for n in numbers_to_check: - q = np.array([[0.0,0.0,0.0, 1.0,0.0,0.0], - [0.0,0.1,0.0, 1.0,0.1,0.0]]) - yield check_up_and_down_scaling, n, q - yield check_rpc_consistency, n, q - yield check_centroid_pos, n, q - -def test_3_to_n(): - """Three bead tests.""" - - for n in numbers_to_check: - q = np.array([[0.0, 0.0,0.0, 1.0, 0.0,0.0], - [0.0, 0.1,0.0, 1.0, 0.1,0.0], - [0.0,-0.1,0.0, 1.0,-0.1,0.0]]) - yield check_up_and_down_scaling, n, q - yield check_rpc_consistency, n, q - yield check_centroid_pos, n, q - -def test_4_to_n(): - """Four bead tests.""" - - for n in numbers_to_check: - q = np.array([[0.0, 0.0,0.0, 1.0, 0.0,0.0], - [0.0, 0.1,0.0, 1.0, 0.1,0.0], - [0.0, 0.2,0.0, 1.0, 0.2,0.0], - [0.0,-0.1,0.0, 1.0,-0.1,0.0]]) - yield check_up_and_down_scaling, n, q - yield check_rpc_consistency, n, q - yield check_centroid_pos, n, q diff --git a/tools/i-pi/ipi/tests/test_io.py b/tools/i-pi/ipi/tests/test_io.py deleted file mode 100644 index 53fad808f7..0000000000 --- a/tools/i-pi/ipi/tests/test_io.py +++ /dev/null @@ -1,96 +0,0 @@ -"""Deals with testing the io system. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - -Note that this will only run if you have Python version 2.5 or later. -Otherwise, replace all the with statements with f = filestream. -""" - -import sys -sys.path.append("../") -sys.path.append("../../") - -import filecmp -import os, sys -import numpy as np -from numpy.testing import assert_equal -from common import local - -from ipi.engine.cell import Cell - -from ipi.utils.io import io_xyz -from ipi.utils.io import io_pdb - -pos = np.array([i for i in range(3*3)]) - -def test_read_xyz(): - """Tests that xyz files are read correctly.""" - - with open(local("test.pos_0.xyz"), "r") as f: - atoms = io_xyz.read_xyz(f) - assert(len(atoms) == 3) - assert_equal(pos, atoms.q) - -def test_iter_xyz(): - """Tests that xyz files with multiple frames are read correctly.""" - - with open(local("test.pos_0.xyz"), "r") as f: - for num, atoms in enumerate(io_xyz.iter_xyz(f)): - assert(len(atoms) == 3) - assert_equal(pos*(num+1), atoms.q) - -def test_read_pdb(): - """Tests that pdb files are read correctly.""" - - with open(local("test.pos_0.pdb"), "r") as f: - atoms, cell = io_pdb.read_pdb(f) - assert(len(atoms) == 3) - assert_equal(pos, atoms.q) - # TODO: test cell - -def test_iter_pdb(): - """Tests that pdb files with multiple frames are read correctly.""" - - with open(local("test.pos_0.pdb"), "r") as f: - for num, (atoms, cell) in enumerate(io_pdb.iter_pdb(f)): - assert(len(atoms) == 3) - assert_equal(pos*(num+1), atoms.q) - -def test_print_pdb(): - """Tests that pdb files are printed correctly.""" - - with open(local("test.pos_0.pdb"), "r") as f: - with open(local("test.pos_1.xyz"), "w") as out: - for num, (atoms, cell) in enumerate(io_pdb.iter_pdb(f)): - assert(len(atoms) == 3) - assert_equal(pos*(num+1), atoms.q) - io_xyz.print_xyz(atoms, Cell(h=np.identity(3, float)), filedesc=out) - - assert(filecmp.cmp(local("test.pos_0.xyz"), local("test.pos_1.xyz"))) - os.unlink(local("test.pos_1.xyz")) - -def test_print_xyz(): - """Tests that xyz files are printed correctly.""" - - with open(local("test.pos_0.pdb"), "r") as f: - with open(local("test.pos_1.pdb"), "w") as out: - for num, (atoms, cell) in enumerate(io_pdb.iter_pdb(f)): - assert(len(atoms) == 3) - assert_equal(pos*(num+1), atoms.q) - io_pdb.print_pdb(atoms, Cell(h=np.identity(3, float)), filedesc=out) - - assert(filecmp.cmp(local("test.pos_0.pdb"), local("test.pos_1.pdb"))) - os.unlink(local("test.pos_1.pdb")) diff --git a/tools/i-pi/ipi/tests/test_runs.py b/tools/i-pi/ipi/tests/test_runs.py deleted file mode 100644 index 940f2c9ed9..0000000000 --- a/tools/i-pi/ipi/tests/test_runs.py +++ /dev/null @@ -1,24 +0,0 @@ -"""Tests that the Lennard-Jones test case works properly. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . -""" - -from common import TestSimulation - -def test_lj_gas(): - ts = TestSimulation(input="../../test/lj/gas/input.xml", driver="../../drivers/driver.x") - ts.run() - # Test properties (e.g. latest positions/temperature etc) diff --git a/tools/i-pi/ipi/utils/README b/tools/i-pi/ipi/utils/README deleted file mode 100644 index edc629f081..0000000000 --- a/tools/i-pi/ipi/utils/README +++ /dev/null @@ -1,21 +0,0 @@ - -- Utility functions directory -- - - * This is the directory containing functions that are used in the other - modules in the code. - - * Files: - - depend.py: Deals with the dependency detection, value caching and - automatic updating of variables. - - inputvalue.py: Contains the base classes used in reading the xml - input file, and creating the restart file. - - mathtools.py: Contains the algorithms used in various parts of the code. - - messages.py: Contains the classes to generate info and warning messages - to standard output during the simulation. - - nmtransform.py: Contains the algorithms that deal with the normal mode - and ring polymer contraction transformations. - - prng.py: Deals with random number generation. - - softexit: Contains the classes to deal with calls for a soft exit. - - units.py: Holds atomic masses, fundamental constants, and unit conversions. - - * Directories: - - io: Holds the modules that deal with reading and outputting files. diff --git a/tools/i-pi/ipi/utils/__init__.py b/tools/i-pi/ipi/utils/__init__.py deleted file mode 100644 index 6fa5c8e00c..0000000000 --- a/tools/i-pi/ipi/utils/__init__.py +++ /dev/null @@ -1 +0,0 @@ -__all__ = ["depend", "units", "mathtools", "prng" , "inputvalue", 'nmtransform', 'messages', 'softexit'] diff --git a/tools/i-pi/ipi/utils/depend.py b/tools/i-pi/ipi/utils/depend.py deleted file mode 100644 index a4da91b47b..0000000000 --- a/tools/i-pi/ipi/utils/depend.py +++ /dev/null @@ -1,768 +0,0 @@ -"""Contains the classes that are used to define the dependency network. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -The classes defined in this module overload the standard __get__ and __set__ -routines of the numpy ndarray class and standard library object class so that -they automatically keep track of whether anything they depend on has been -altered, and so only recalculate their value when necessary. - -Basic quantities that depend on nothing else can be manually altered in the -usual way, all other quantities are updated automatically and cannot be changed -directly. - -The exceptions to this are synchronized properties, which are in effect -multiple basic quantities all related to each other, for example the bead and -normal mode representations of the positions and momenta. In this case any of -the representations can be set manually, and all the other representations -must keep in step. - -For a more detailed discussion, see the reference manual. - -Classes: - depend_base: Base depend class with the generic methods and attributes. - depend_value: Depend class for scalar objects. - depend_array: Depend class for arrays. - synchronizer: Class that holds the different objects that are related to each - other and keeps track of which property has been set manually. - dobject: An extension of the standard library object that overloads - __getattribute__ and __setattribute__, so that we can use the - standard syntax for setting and getting the depend object, - i.e. foo = value, not foo.set(value). - -Functions: - dget: Gets the dependencies of a depend object. - dset: Sets the dependencies of a depend object. - depstrip: Used on a depend_array object, to access its value without - needing the depend machinery, and so much more quickly. Must not be used - if the value of the array is to be changed. - depcopy: Copies the dependencies from one object to another - deppipe: Used to make two objects be synchronized to the same value. -""" - -__all__ = ['depend_base', 'depend_value', 'depend_array', 'synchronizer', - 'dobject', 'dget', 'dset', 'depstrip', 'depcopy', 'deppipe'] - -import numpy as np -from ipi.utils.messages import verbosity, warning - -class synchronizer(object): - """Class to implement synched objects. - - Holds the objects used to keep two or more objects in step with each other. - This is shared between all the synched objects. - - Attributes: - synched: A dictionary containing all the synched objects, of the form - {"name": depend object}. - manual: A string containing the name of the object being manually changed. - """ - - def __init__(self, deps=None): - """Initializes synchronizer. - - Args: - deps: Optional dictionary giving the synched objects of the form - {"name": depend object}. - """ - - if deps is None: - self.synced = dict() - else: - self.synced = deps - - self.manual = None - - -#TODO put some error checks in the init to make sure that the object is initialized from consistent synchro and func states -class depend_base(object): - """Base class for dependency handling. - - Builds the majority of the machinery required for the different depend - objects. Contains functions to add and remove dependencies, the tainting - mechanism by which information about which objects have been updated is - passed around the dependency network, and the manual and automatic update - functions to check that depend objects with functions are not manually - updated and that synchronized objects are kept in step with the one manually - changed. - - Attributes: - _tainted: An array containing one boolean, which is True if one of the - dependencies has been changed since the last time the value was - cached. - _func: A function name giving the method of calculating the value, - if required. None otherwise. - _name: The name of the depend base object. - _synchro: A synchronizer object to deal with synched objects, if - required. None otherwise. - _dependants: A list containing all objects dependent on the self. - """ - - def __init__(self, name, synchro=None, func=None, dependants=None, dependencies=None, tainted=None): - """Initializes depend_base. - - An unusual initialization routine, as it has to be able to deal with the - depend array mechanism for returning slices as new depend arrays. - - This is the reason for the penultimate if statement; it automatically - taints objects created from scratch but does nothing to slices which are - not tainted. - - Also, the last if statement makes sure that if a synchronized property is - sliced, this initialization routine does not automatically set it to the - manually updated property. - - Args: - name: A string giving the name of self. - tainted: An optional array containing one boolean which is True if one - of the dependencies has been changed. - func: An optional argument that can be specified either by a function - name, or for synchronized values a dictionary of the form - {"name": function name}; where "name" is one of the other - synched objects and function name is the name of a function to - get the object "name" from self. - synchro: An optional synchronizer object. - dependants: An optional list containing objects that depend on self. - dependencies: An optional list containing objects that self - depends upon. - """ - - self._dependants = [] - if tainted is None: - tainted = np.array([True],bool) - if dependants is None: - dependants = [] - if dependencies is None: - dependencies = [] - self._tainted = tainted - self._func = func - self._name = name - - self.add_synchro(synchro) - - for item in dependencies: - item.add_dependant(self, tainted) - - self._dependants = dependants - - # Don't taint self if the object is a primitive one. However, do propagate tainting to dependants if required. - if (tainted): - if self._func is None: - self.taint(taintme=False) - else: - self.taint(taintme=tainted) - - - def add_synchro(self, synchro=None): - """ Links depend object to a synchronizer. """ - - self._synchro = synchro - if not self._synchro is None and not self._name in self._synchro.synced: - self._synchro.synced[self._name] = self - self._synchro.manual = self._name - - - def add_dependant(self, newdep, tainted=True): - """Adds a dependant property. - - Args: - newdep: The depend object to be added to the dependency list. - tainted: A boolean that decides whether newdep should be tainted. - True by default. - """ - - self._dependants.append(newdep) - if tainted: - newdep.taint(taintme=True) - - def add_dependency(self, newdep, tainted=True): - """Adds a dependency. - - Args: - newdep: The depend object self now depends upon. - tainted: A boolean that decides whether self should - be tainted. True by default. - """ - - newdep._dependants.append(self) - if tainted: - self.taint(taintme=True) - - def taint(self,taintme=True): - """Recursively sets tainted flag on dependent objects. - - The main function dealing with the dependencies. Taints all objects - further down the dependency tree until either all objects have been - tainted, or it reaches only objects that have already been tainted. Note - that in the case of a dependency loop the initial setting of _tainted to - True prevents an infinite loop occurring. - - Also, in the case of a synchro object, the manually set quantity is not - tainted, as it is assumed that synchro objects only depend on each other. - - Args: - taintme: A boolean giving whether self should be tainted at the end. - True by default. - """ - - self._tainted[:] = True - for item in self._dependants: - if (not item._tainted[0]): - item.taint() - if not self._synchro is None: - for v in self._synchro.synced.values(): - if (not v._tainted[0]) and (not v is self): - v.taint(taintme=True) - self._tainted[:] = (taintme and (not self._name == self._synchro.manual)) - else: - self._tainted[:] = taintme - - def tainted(self): - """Returns tainted flag.""" - - return self._tainted[0] - - def update_auto(self): - """Automatic update routine. - - Updates the value when get has been called and self has been tainted. - """ - - if not self._synchro is None: - if (not self._name == self._synchro.manual): - self.set(self._func[self._synchro.manual](), manual=False) - else: - warning(self._name + " probably shouldn't be tainted (synchro)", verbosity.low) - elif not self._func is None: - self.set(self._func(), manual=False) - else: - warning(self._name + " probably shouldn't be tainted (value)", verbosity.low) - - def update_man(self): - """Manual update routine. - - Updates the value when the value has been manually set. Also raises an - exception if a calculated quantity has been manually set. Also starts the - tainting routine. - - Raises: - NameError: If a calculated quantity has been manually set. - """ - - if not self._synchro is None: - self._synchro.manual = self._name - for v in self._synchro.synced.values(): - v.taint(taintme=True) - self._tainted[:] = False - elif not self._func is None: - raise NameError("Cannot set manually the value of the automatically-computed property <" + self._name + ">") - else: - self.taint(taintme=False) - - def set(self, value, manual=False): - """Dummy setting routine.""" - - pass - - def get(self): - """Dummy getting routine.""" - - pass - -class depend_value(depend_base): - """Scalar class for dependency handling. - - Attributes: - _value: The value associated with self. - """ - - def __init__(self, name, value=None, synchro=None, func=None, dependants=None, dependencies=None, tainted=None): - """Initializes depend_value. - - Args: - name: A string giving the name of self. - value: The value of the object. Optional. - tainted: An optional array giving the tainted flag. Default is [True]. - func: An optional argument that can be specified either by a function - name, or for synchronized values a dictionary of the form - {"name": function name}; where "name" is one of the other - synched objects and function name is the name of a function to - get the object "name" from self. - synchro: An optional synchronizer object. - dependants: An optional list containing objects that depend on self. - dependencies: An optional list containing objects that self - depends upon. - """ - - self._value = value - super(depend_value,self).__init__(name, synchro, func, dependants, dependencies, tainted) - - def get(self): - """Returns value, after recalculating if necessary. - - Overwrites the standard method of getting value, so that value - is recalculated if tainted. - """ - - if self._tainted[0]: - self.update_auto() - self.taint(taintme=False) - - return self._value - - def __get__(self, instance, owner): - """Overwrites standard get function.""" - - return self.get() - - def set(self, value, manual=True): - """Alters value and taints dependencies. - - Overwrites the standard method of setting value, so that dependent - quantities are tainted, and so we check that computed quantities are not - manually updated. - """ - - self._value = value - self.taint(taintme=False) - if (manual): - self.update_man() - - def __set__(self, instance, value): - """Overwrites standard set function.""" - - self.set(value) - - -class depend_array(np.ndarray, depend_base): - """Array class for dependency handling. - - Differs from depend_value as arrays handle getting items in a different - way to scalar quantities, and as there needs to be support for slicing an - array. Initialisation is also done in a different way for ndarrays. - - Attributes: - _bval: The base deparray storage space. Equal to depstrip(self) unless - self is a slice. - """ - - def __new__(cls, value, name, synchro=None, func=None, dependants=None, dependencies=None, tainted=None, base=None): - """Creates a new array from a template. - - Called whenever a new instance of depend_array is created. Casts the - array base into an appropriate form before passing it to - __array_finalize__(). - - Args: - See __init__(). - """ - - obj = np.asarray(value).view(cls) - return obj - - def __init__(self, value, name, synchro=None, func=None, dependants=None, dependencies=None, tainted=None, base=None): - """Initializes depend_array. - - Note that this is only called when a new array is created by an - explicit constructor. - - Args: - name: A string giving the name of self. - value: The (numpy) array to serve as the memory base. - tainted: An optional array giving the tainted flag. Default is [True]. - func: An optional argument that can be specified either by a function - name, or for synchronized values a dictionary of the form - {"name": function name}; where "name" is one of the other - synched objects and function name is the name of a function to - get the object "name" from self. - synchro: An optional synchronizer object. - dependants: An optional list containing objects that depend on self. - dependencies: An optional list containing objects that self - depends upon. - """ - - super(depend_array,self).__init__(name, synchro, func, dependants, dependencies, tainted) - - if base is None: - self._bval = value - else: - self._bval = base - - def copy(self, order='C', maskna=None): - """Wrapper for numpy copy mechanism.""" - - # Sets a flag and hands control to the numpy copy - self._fcopy = True - return super(depend_array,self).copy(order) - - def __array_finalize__(self, obj): - """Deals with properly creating some arrays. - - In the case where a function acting on a depend array returns a ndarray, - this casts it into the correct form and gives it the - depend machinery for other methods to be able to act upon it. New - depend_arrays will next be passed to __init__ ()to be properly - initialized, but some ways of creating arrays do not call __new__() or - __init__(), so need to be initialized. - """ - - depend_base.__init__(self, name="") - - if type(obj) is depend_array: - # We are in a view cast or in new from template. Unfortunately - # there is no sure way to tell (or so it seems). Hence we need to - # handle special cases, and hope we are in a view cast otherwise. - if hasattr(obj,"_fcopy"): - del(obj._fcopy) # removes the "copy flag" - self._bval = depstrip(self) - else: - # Assumes we are in view cast, so copy over the attributes from the - # parent object. Typical case: when transpose is performed as a - # view. - super(depend_array,self).__init__(obj._name, obj._synchro, obj._func, obj._dependants, None, obj._tainted) - self._bval = obj._bval - else: - # Most likely we came here on the way to init. - # Just sets a defaults for safety - self._bval = depstrip(self) - - - def __array_prepare__(self, arr, context=None): - """Prepare output array for ufunc. - - Depending on the context we try to understand if we are doing an - in-place operation (in which case we want to keep the return value a - deparray) or we are generating a new array as a result of the ufunc. - In this case there is no way to know if dependencies should be copied, - so we strip and return a ndarray. - """ - - if context is None or len(context) < 2 or not type(context[0]) is np.ufunc: - # It is not clear what we should do. If in doubt, strip dependencies. - return np.ndarray.__array_prepare__(self.view(np.ndarray),arr.view(np.ndarray),context) - elif len(context[1]) > context[0].nin and context[0].nout > 0: - # We are being called by a ufunc with a output argument, which is being - # actually used. Most likely, something like an increment, - # so we pass on a deparray - return super(depend_array,self).__array_prepare__(arr,context) - else: - # Apparently we are generating a new array. - # We have no way of knowing its - # dependencies, so we'd better return a ndarray view! - return np.ndarray.__array_prepare__(self.view(np.ndarray),arr.view(np.ndarray),context) - - def __array_wrap__(self, arr, context=None): - """ Wraps up output array from ufunc. - - See docstring of __array_prepare__(). - """ - - if context is None or len(context) < 2 or not type(context[0]) is np.ufunc: - return np.ndarray.__array_wrap__(self.view(np.ndarray),arr.view(np.ndarray),context) - elif len(context[1]) > context[0].nin and context[0].nout > 0: - return super(depend_array,self).__array_wrap__(arr,context) - else: - return np.ndarray.__array_wrap__(self.view(np.ndarray),arr.view(np.ndarray),context) - - # whenever possible in compound operations just return a regular ndarray - __array_priority__ = -1.0 - - def reshape(self, newshape): - """Changes the shape of the base array. - - Args: - newshape: A tuple giving the desired shape of the new array. - - Returns: - A depend_array with the dimensions given by newshape. - """ - - return depend_array(depstrip(self).reshape(newshape), name=self._name, synchro=self._synchro, func=self._func, dependants=self._dependants, tainted=self._tainted, base=self._bval) - - def flatten(self): - """Makes the base array one dimensional. - - Returns: - A flattened array. - """ - - return self.reshape(self.size) - - @staticmethod - def __scalarindex(index, depth=1): - """Checks if an index points at a scalar value. - - Used so that looking up one item in an array returns a scalar, whereas - looking up a slice of the array returns a new array with the same - dependencies as the original, so that changing the slice also taints - the global array. - - Arguments: - index: the index to be checked. - depth: the rank of the array which is being accessed. Default value - is 1. - - Returns: - A logical stating whether a __get__ instruction based - on index would return a scalar. - """ - - if (np.isscalar(index) and depth <= 1): - return True - elif (isinstance(index, tuple) and len(index)==depth): - #if the index is a tuple check it does not contain slices - for i in index: - if not np.isscalar(i): return False - return True - return False - - def __getitem__(self,index): - """Returns value[index], after recalculating if necessary. - - Overwrites the standard method of getting value, so that value - is recalculated if tainted. Scalar slices are returned as an ndarray, - so without depend machinery. If you need a "scalar depend" which - behaves as a slice, just create a 1x1 matrix, e.g b=a(7,1:2) - - Args: - index: A slice variable giving the appropriate slice to be read. - """ - - if self._tainted[0]: - self.update_auto() - self.taint(taintme=False) - - if (self.__scalarindex(index, self.ndim)): - return depstrip(self)[index] - else: - return depend_array(depstrip(self)[index], name=self._name, synchro=self._synchro, func=self._func, dependants=self._dependants, tainted=self._tainted, base=self._bval) - - - def __getslice__(self,i,j): - """Overwrites standard get function.""" - - return self.__getitem__(slice(i,j,None)) - - def get(self): - """Alternative to standard get function.""" - - return self.__get__(slice(None,None,None)) - - def __get__(self, instance, owner): - """Overwrites standard get function.""" - - # It is worth duplicating this code that is also used in __getitem__ as this - # is called most of the time, and we avoid creating a load of copies pointing to the same depend_array - - if self._tainted[0]: - self.update_auto() - self.taint(taintme=False) - - return self - - def __setitem__(self,index,value,manual=True): - """Alters value[index] and taints dependencies. - - Overwrites the standard method of setting value, so that dependent - quantities are tainted, and so we check that computed quantities are not - manually updated. - - Args: - index: A slice variable giving the appropriate slice to be read. - value: The new value of the slice. - manual: Optional boolean giving whether the value has been changed - manually. True by default. - """ - - self.taint(taintme=False) - if manual: - depstrip(self)[index] = value - self.update_man() - elif index == slice(None,None,None): - self._bval[index] = value - else: - raise IndexError("Automatically computed arrays should span the whole parent") - - def __setslice__(self,i,j,value): - """Overwrites standard set function.""" - - return self.__setitem__(slice(i,j),value) - - def set(self, value, manual=True): - """Alterative to standard set function. - - Args: - See __setitem__(). - """ - - self.__setitem__(slice(None,None),value=value,manual=manual) - - def __set__(self, instance, value): - """Overwrites standard set function.""" - - self.__setitem__(slice(None,None),value=value) - - -# np.dot and other numpy.linalg functions have the nasty habit to -# view cast to generate the output. Since we don't want to pass on -# dependencies to the result of these functions, and we can't use -# the ufunc mechanism to demote the class type to ndarray, we must -# overwrite np.dot and other similar functions. -# BEGINS NUMPY FUNCTIONS OVERRIDE -# ** np.dot -__dp_dot = np.dot - -def dep_dot(da, db): - a=depstrip(da) - b=depstrip(db) - - return __dp_dot(da,db) - -np.dot = dep_dot -# ENDS NUMPY FUNCTIONS OVERRIDE - -def dget(obj,member): - """Takes an object and retrieves one of its attributes. - - Note that this is necessary as calling it in the standard way calls the - __get__() function of member. - - Args: - obj: A user defined class. - member: A string giving the name of an attribute of obj. - - Exceptions: - KeyError: If member is not an attribute of obj. - - Returns: - obj.member. - """ - - return obj.__dict__[member] - -def dset(obj,member,value,name=None): - """Takes an object and sets one of its attributes. - - Necessary for editing any depend object, and should be used for - initialising them as well, as often initialization occurs more than once, - with the second time effectively being an edit. - - Args: - obj: A user defined class. - member: A string giving the name of an attribute of obj. - value: The new value of member. - name: New name of member. - - Exceptions: - KeyError: If member is not an attribute of obj. - """ - - obj.__dict__[member] = value - if not name is None: - obj.__dict__[member]._name = name - -def depstrip(da): - """Removes dependencies from a depend_array. - - Takes a depend_array and returns its value as a ndarray, effectively - stripping the dependencies from the ndarray. This speeds up a lot of - calculations involving these arrays. Must only be used if the value of the - array is not going to be changed. - - Args: - deparray: A depend_array. - - Returns: - A ndarray with the same value as deparray. - """ - - if isinstance(da, depend_array): # only bother to strip dependencies if the array actually IS a depend_array - #if da._tainted[0]: - # print "!!! WARNING depstrip called on tainted array WARNING !!!!!" # I think we can safely assume that when we call depstrip the array has been cleared already but I am not 100% sure so better check - and in case raise the update - return da.view(np.ndarray) - else: - return da - -def deppipe(objfrom,memberfrom,objto,memberto): - """Synchronizes two depend objects. - - Takes two depend objects, and makes one of them depend on the other in such - a way that both keep the same value. Used for attributes such as temperature - that are used in many different modules, and so need different depend objects - in each, but which should all have the same value. - - Args: - objfrom: An object containing memberfrom. - memberfrom: The base depend object. - objto: An object containing memberto. - memberto: The depend object that should be equal to memberfrom. - """ - - dfrom = dget(objfrom,memberfrom) - dto = dget(objto,memberto) - dto._func = lambda : dfrom.get() - dto.add_dependency(dfrom) - -def depcopy(objfrom,memberfrom,objto,memberto): - """Copies the dependencies of one depend object to another. - - Args: - See deppipe. - """ - dfrom = dget(objfrom,memberfrom) - dto = dget(objto,memberto) - dto._dependants = dfrom._dependants - dto._synchro = dfrom._synchro - dto.add_synchro(dfrom._synchro) - dto._tainted = dfrom._tainted - dto._func = dfrom._func - if hasattr(dfrom,"_bval"): - dto._bval = dfrom._bval - - -class dobject(object): - """Class that allows standard notation to be used for depend objects.""" - - def __getattribute__(self, name): - """Overwrites standard __getattribute__(). - - This changes the standard __getattribute__() function of any class that - subclasses dobject such that depend objects are called with their own - __get__() function rather than the standard one. - """ - - value = object.__getattribute__(self, name) - if hasattr(value, '__get__'): - value = value.__get__(self, self.__class__) - return value - - def __setattr__(self, name, value): - """Overwrites standard __setattribute__(). - - This changes the standard __setattribute__() function of any class that - subclasses dobject such that depend objects are called with their own - __set__() function rather than the standard one. - """ - - try: - obj = object.__getattribute__(self, name) - except AttributeError: - pass - else: - if hasattr(obj, '__set__'): - return obj.__set__(self, value) - return object.__setattr__(self, name, value) diff --git a/tools/i-pi/ipi/utils/inputvalue.py b/tools/i-pi/ipi/utils/inputvalue.py deleted file mode 100644 index 35b2945910..0000000000 --- a/tools/i-pi/ipi/utils/inputvalue.py +++ /dev/null @@ -1,968 +0,0 @@ -"""Contains the classes that are used to write to and read from restart files. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -The classes defined in this module define the base functions which parse the -data in the restart files. Each restart object defined has a fields and an -attributes dictionary, which are filled with the tags and attributes that -are allowed to be present, along with their default values and data type. - -These are then filled with the data from the xml file when the program -is initialized, and are filled by the values calculated in the program which -are then output to the checkpoint file when a restart file is required. - -Also deals with checking for user input errors, of the form of misspelt tags, -bad data types, and failure to input required fields. - -Classes: - Input: Base input class. - InputAttribute: Input class for attribute data. - InputValue: Input class for scalar objects. - InputArray: Input class for arrays. - input_default: Class used to create mutable objects dynamically. -""" - -__all__ = ['Input', 'InputValue', 'InputAttribute', 'InputArray', 'input_default'] - -import numpy as np -from copy import copy -from ipi.utils.io.io_xml import * -from ipi.utils.units import unit_to_internal, unit_to_user - - - -class input_default(object): - """Contains information required to dynamically create objects - - Used so that we can define mutable default input values to various tags - without the usual trouble with having a class object that is also mutable, - namely that all members of that class share the same mutable object, so that - changing it for one instance of that class changes it for all others. It - does this by not holding the mutable default value, but instead the - information to create it, so that each instance of an input class can - have a separate instance of the default value. - - Attributes: - type: Either a class type or function call from which to create the - default object. - args: A tuple giving positional arguments to be passed to the function. - kwargs: A dictionary giving key word arguments to be passed to the - function. - """ - - def __init__(self, factory, args = None, kwargs = None): - """Initializes input_default. - - Args: - type: The class or function to be used to create the default object. - args: A tuple giving the arguments to be used to initialize - the default value. - kwargs: A dictionary giving the key word arguments to be used - to initialize the default value. - """ - - if args is None: - args = () - if kwargs is None: - kwargs = {} - # a default will be generated by factory(*args, **kwargs) - # *args unpacks the tuple, and is used for positional arguments - # **kwargs unpacks the dictionary, and is used for keyword arguments - self.factory = factory - self.args = args - self.kwargs = kwargs - - -class Input(object): - """Base class for input handling. - - Has the generic methods for dealing with the xml input file. Parses the input - data, outputs the output data, and deals with storing and returning the - data obtained during the simulation for the restart files. - - Attributes: - fields: A dictionary holding the possible tags contained within the - tags for this restart object, which are then turned into the objects - held by the object given by this restart object. The dictionary is - of the form: - {"tag name": ( Input_object, - {"default": default value, - "dtype": data type, - "options": list of available options, - "help": help string, - "dimension": dimensionality of data}), ... }. - dynamic: A dictionary holding the possible tags contained within the - tags for this restart object, which are then turned into the objects - held by the object given by this restart object. These are used for - tags that can be specified more than once. - The dictionary is of the form: - {"tag name": ( Input_object, - {"default": default value, - "dtype": data type, - "options": list of available options, - "help": help string, - "dimension": dimensionality of data}), ... }. - attribs: A dictionary holding the attribute data for the tag for this - restart object. The dictionary is of the form: - {"attribute name": ( Input_object, - {"default": default value, - "dtype": data type, - "options": list of available options, - "help": help string, - "dimension": dimensionality of data}), ... }. - extra: A list of tuples ( "name", Input_object ) that may be used to - extend the capabilities of the class, i.e. to hold several instances of - a field with the same name, or to hold variable numbers of elements. - default_help: The default help string. - _help: The help string of the object. Defaults to default_help. - _default: Optional default value. - _optional: A bool giving whether the field is a required field. - _explicit: A bool giving whether the field has been specified by the user. - _text: All text written between the tags of the object. - _label: A label to be used to identify the class in the latex user manual. - _defwrite: The string which would be output if the class has its default - value. - """ - - fields = {} - attribs = {} - dynamic = {} - - default_help = "Generic input value" - default_label = "" #used as a way to reference a particular class using - #hyperlinks - - def __init__(self, help=None, default=None): - """Initializes Input. - - Automatically adds all the fields and attribs names to the input object's - dictionary, then initializes all the appropriate input objects - as the corresponding values. - - Args: - help: A help string. - default: A default value. - """ - - # list of extended (dynamic) fields - self.extra = [] - - if help is None: - self._help = self.default_help - else: - self._help = help - - if isinstance(default,input_default): - #creates default dynamically if a suitable template is defined. - self._default = default.factory(*default.args, **default.kwargs) - else: - self._default = default - - self._optional = not (self._default is None) - - self._label = self.default_label - - #For each tag name in the fields and attribs dictionaries, - #creates and object of the type given, expanding the dictionary to give - #the arguments of the __init__() function, then adds it to the input - #object's dictionary. - for f, v in self.fields.iteritems(): - self.__dict__[f] = v[0](**v[1]) - - for a, v in self.attribs.iteritems(): - self.__dict__[a] = v[0](**v[1]) - - self.set_default() - - self._text = "" - - # stores what we would write out if the default was set - self._defwrite = "" - if not self._default is None: - self._defwrite = self.write(name="%%NAME%%") - - def set_default(self): - """Sets the default value of the object.""" - - if not self._default is None: - self.store(self._default) - elif not hasattr(self, 'value'): - self.value = None #Makes sure we don't get exceptions when we - #look for self.value - - self._explicit = False #Since the value was not set by the user - - def store(self, value=None): - """Dummy function for storing data.""" - - self._explicit = True - pass - - def fetch(self): - """Dummy function to retrieve data.""" - - self.check() - pass - - def check(self): - """Base function to check for input errors. - - Raises: - ValueError: Raised if the user does not specify a required field. - """ - - if not (self._explicit or self._optional): - raise ValueError("Uninitialized Input value of type " + type(self).__name__) - - def extend(self, name, xml): - """ Dynamically add elements to the 'extra' list. - - Picks from one of the templates in the self.dynamic dictionary, then - parses. - - Args: - name: The tag name of the dynamically stored tag. - xml: The xml_node object used to parse the data stored in the tags. - """ - - newfield = self.dynamic[name][0](**self.dynamic[name][1]) - newfield.parse(xml) - self.extra.append((name,newfield)) - - def write(self, name="", indent="", text="\n"): - """Writes data in xml file format. - - Writes the tag, attributes, data and closing tag appropriate to the - particular fields and attribs data. Writes in a recursive manner, so - that objects contained in the fields dictionary have their write function - called, so that their tags are written between the start and end tags - of this object, as is required for the xml format. - - This also adds an indent to the lower levels of the xml hierarchy, - so that it is easy to see which tags contain other tags. - - Args: - name: An optional string giving the tag name. Defaults to "". - indent: An optional string giving the string to be added to the start - of the line, so usually a number of tabs. Defaults to "". - text: Additional text to be output between the tags. - - Returns: - A string giving all the data contained in the fields and attribs - dictionaries, in the appropriate xml format. - """ - - rstr = indent + "<" + name; - for a in self.attribs: - # only write out attributes that are not defaults - # have a very simple way to check whether they actually add something: - # we compare with the string that would be output if the argument was set - # to its default - defstr = self.__dict__[a]._defwrite.replace("%%NAME%%",a) - outstr = self.__dict__[a].write(name=a) - if outstr != defstr: - rstr += " " + outstr - rstr += ">" - rstr += text - for f in self.fields: - #only write out fields that are not defaults - - defstr = self.__dict__[f]._defwrite.replace("%%NAME%%",f) - if defstr != self.__dict__[f].write(f): # here we must compute the write string twice not to be confused by indents. - rstr += self.__dict__[f].write(f, " " + indent) - - for (f,v) in self.extra: - # also write out extended (dynamic) fields if present - rstr += v.write(f, " " + indent) - - if text.find('\n') >= 0: - rstr += indent + "\n" - else: - rstr += "\n" - return rstr - - def parse(self, xml=None, text=""): - """Parses an xml file. - - Uses the xml_node class defined in io_xml to read all the information - contained within the root tags, and uses it to give values for the attribs - and fields data recursively. It does this by giving all the data between - the appropriate field tag to the appropriate field restart object as a - string, and the appropriate attribute data to the appropriate attribs - restart object as a string. These data are then parsed by these objects - until all the information is read, or an input error is found. - - Args: - xml: An xml_node object containing all the data for the parent - tag. - text: The data held between the start and end tags. - - Raises: - NameError: Raised if one of the tags in the xml input file is - incorrect. - ValueError: Raised if the user does not specify a required field. - """ - - # before starting, sets everything to its default -- if a default is set! - for a in self.attribs: - self.__dict__[a].set_default() - for f in self.fields: - self.__dict__[f].set_default() - - self.extra = [] - self._explicit = True - if xml is None: - self._text = text - else: - for a, v in xml.attribs.iteritems(): - if a in self.attribs: - self.__dict__[a].parse(text=v) - elif a == "_text": - pass - else: - raise NameError("Attribute name '" + a + "' is not a recognized property of '" + xml.name + "' objects") - - for (f, v) in xml.fields: #reads all field and dynamic data. - if f in self.fields: - self.__dict__[f].parse(xml=v) - elif f == "_text": - self._text = v - elif f in self.dynamic: - self.extend(f, v) - else: - raise NameError("Tag name '" + f + "' is not a recognized property of '" + xml.name + "' objects") - - #checks for missing arguments. - for a in self.attribs: - va = self.__dict__[a] - if not (va._explicit or va._optional): - raise ValueError("Attribute name '" + a + "' is mandatory and was not found in the input for the property " + xml.name) - for f in self.fields: - vf = self.__dict__[f] - if not (vf._explicit or vf._optional): - raise ValueError("Field name '" + f + "' is mandatory and was not found in the input for the property " + xml.name) - - def detail_str(self): - """Prints out the supplementary information about a particular input class. - - Used to print out the dimensions, default value, possible options and data - type of an input value to the LaTeX helf file. - """ - - xstr = "" - if hasattr(self, '_dimension') and self._dimension != "undefined": #gives dimension - xstr += "dimension: " + self._dimension + "; " - - if self._default != None and issubclass(self.__class__, InputAttribute): - #We only print out the default if it has a well defined value. - #For classes such as InputCell, self._default is not the value, - #instead it is an object that is stored to give the default value in - #self.value. For this reason we print out self.value at this stage, - #and not self._default - xstr += "default: " + self.pprint(self.value) + "; " - - if issubclass(self.__class__, InputAttribute): - #if possible, prints out the type of data that is being used - xstr += "data type: " + self.type_print(self.type) + "; " - - if hasattr(self, "_valid"): - if self._valid is not None: - xstr += "options: " #prints out valid options, if - for option in self._valid: #required. - xstr += "`" + str(option) + "', " - xstr = xstr.rstrip(", ") - xstr += "; " - return xstr - - def help_latex(self, name="", level=0, stop_level=None, standalone=True): - """Function to generate a LaTeX formatted help file. - - Args: - name: Name of the tag that has to be written out. - level: Current level of the hierarchy being considered. - stop_level: The depth to which information will be given. If not given, - will give all information. - standalone: A boolean giving whether the latex file produced will be a - stand-alone document, or will be intended as a section of a larger - document with cross-references between the different sections. - - Returns: - A LaTeX formatted string. - """ - - #stops when we've printed out the prerequisite number of levels - if (not stop_level is None and level > stop_level): - return "" - - rstr = "" - if level == 0: - if standalone: - #assumes that it is a stand-alone document, so must have - #document options. - rstr += r"\documentclass[12pt,fleqn]{report}" - rstr += r""" -\usepackage{etoolbox} -\usepackage{suffix} - -\newcommand{\ipiitem}[3]{% -\setul{1pt}{.4pt}\ifblank{#1}{}{\ifstrequal{#1}{\underline{\smash{}}}{}{ -{\noindent\textbf{#1}:\rule{0.0pt}{1.05\baselineskip}\quad}}}% uses a strut to add a bit of vertical space -{#2}\parskip=0pt\par -\ifblank{#3}{}% -{ {\hfill\raggedleft\textit{\small #3}\par} } -} - -\makeatletter -\newenvironment{ipifield}[4]{% - \ifblank{#1}{}{\vspace{0.5em}} - \noindent\parskip=0pt\begin{tabular}[t]{|p{1.0\linewidth}} - %cell without border - \multicolumn{1}{@{}p{1.0\linewidth}}{ - \ipiitem{\underline{\smash{#1}}}{#2}{} - \ifblank{#4}{ % - \ifblank{#3}{}{{\hfill\raggedleft\textit{\small #3}}\par}}{} } \vspace{-1em}\\ % - % cell with border - \ifblank{#4}{} % - { \ifblank{#3}{}{\vspace{-1em}{\hfill\raggedleft\textit{\small #3}}\par} % - {#4}\vspace{-1em}\\\hline } % negative vspace to undo the line break - \end{tabular} - \parskip=0pt\list{}{\listparindent 1.5em% - \leftmargin \listparindent - \rightmargin 0pt - \parsep 0pt - \itemsep 0pt - \topsep 0pt - }% - \item\relax - } - {\endlist} -\makeatother -""" - rstr += "\n\\begin{document}\n" - if self._label != "" and not standalone: - #assumes that it is part of a cross-referenced document, so only - #starts a new section. - rstr += "\\section{" + self._label + "}\n" - rstr += "\\label{" + self._label + "}\n" - - rstr += "\\begin{ipifield}{}%\n" - else: - if self._label != "" and not standalone: - rstr += "\\begin{ipifield}{\hyperref["+self._label+"]{"+name+"}}%\n" - else: - rstr += "\\begin{ipifield}{"+name+"}%\n" - - rstr += "{"+self._help+"}%\n" - - rstr += "{"+self.detail_str()+"}%\n" - - rstr += "{" - # Prints out the attributes - if len(self.attribs) != 0: - #don't print out units if not necessary - if len(self.attribs) == 1 and (("units" in self.attribs) and self._dimension == "undefined"): - pass - else: - for a in self.attribs: - #don't print out units if not necessary - if not (a == "units" and self._dimension == "undefined"): - rstr += "\\ipiitem{" + a + "}%\n{" + self.__dict__[a]._help + "}%\n{"+self.__dict__[a].detail_str()+"}%\n" #!!MUST ADD OTHER STUFF - rstr+="}\n" - - #As above, for the fields. Only prints out if we have not reached the - #user-specified limit. - if len(self.fields) != 0 and level != stop_level: - for f in self.fields: - rstr += self.__dict__[f].help_latex(name=f, level=level+1, stop_level=stop_level, standalone=standalone) - - if len(self.dynamic) != 0 and level != stop_level: - for f, v in self.dynamic.iteritems(): - dummy_obj = v[0](**v[1]) - rstr += dummy_obj.help_latex(name=f, level=level+1, stop_level=stop_level, standalone=standalone) - - rstr += "\\end{ipifield}\n" - if level == 0 and standalone: - #ends the created document if it is not part of a larger document - rstr += "\\end{document}" - - #Some escape characters are necessary for the proper latex formatting - rstr = rstr.replace('_', '\\_') - rstr = rstr.replace('\\\\_', '\\_') - rstr = rstr.replace('...', '\\ldots ') - rstr = rstr.replace('<', '$<$') - rstr = rstr.replace('>', '$>$') - - return rstr - - def pprint(self, default, indent="", latex = True): - """Function to convert arrays and other objects to human-readable strings. - - Args: - default: The object that needs to be converted to a string. - indent: The indent at the beginning of a line. - latex: A boolean giving whether the string will be latex-format. - - Returns: - A formatted string. - """ - - if type(default) is np.ndarray: - if default.shape == (0,): - return " [ ] " #proper treatment of empty arrays. - else: - #indents new lines for multi-D arrays properly - rstr = "\n" + indent + " " - rstr += str(default).replace("\n", "\n" + indent + " ") - if not latex: - rstr += "\n" + indent + " " - - return rstr - elif type(default) == str: - if latex: - return "`" + default + "'" #indicates that it is a string - else: - return " " + default + " " - elif default == []: - return " [ ] " - elif default == {}: - if latex: - return " \\{ \\} " #again, escape characters needed for latex - else: #formatting - return " { } " - else: - #in most cases standard formatting will do - return " " + str(default) + " " - - def type_print(self, dtype): - """Function to convert a data types to human-readable strings. - - Args: - dtype: A data type. - """ - - if dtype == bool: - return "boolean" - elif dtype == float or dtype == np.float64: - return "float" - elif dtype == int or dtype == np.uint64 or dtype == np.int64: - return "integer" - elif dtype == dict: - return "dictionary" - elif dtype == str: - return "string" - elif dtype == tuple: - return "tuple" - else: - raise TypeError("Unrecognized data type " + str(dtype)) - - def help_xml(self, name="", indent="", level=0, stop_level=None): - """Function to generate an xml formatted help file. - - Args: - name: A string giving the name of the root node. - indent: The indent at the beginning of a line. - level: Current level of the hierarchy being considered. - stop_level: The depth to which information will be given. If not given, - all information will be given - - Returns: - An xml formatted string. - """ - - #stops when we've printed out the prerequisite number of levels - if (not stop_level is None and level > stop_level): - return "" - - #these are booleans which tell us whether there are any attributes - #and fields to print out - show_attribs = (len(self.attribs) != 0) - show_fields = (not (len(self.fields) == 0 and len(self.dynamic) == 0)) and level != stop_level - - rstr = "" - rstr = indent + "<" + name; #prints tag name - for a in self.attribs: - if not (a == "units" and self._dimension == "undefined"): - #don't print out units if not necessary - rstr += " " + a + "=''" #prints attribute names - rstr += ">\n" - - #prints help string - rstr += indent + " " + self._help + " \n" - if show_attribs: - for a in self.attribs: - if not (a == "units" and self._dimension == "undefined"): - #information about tags is found in tags beginning with the name - #of the attribute - rstr += indent + " <" + a + "_help> " + self.__dict__[a]._help + " \n" - - #prints dimensionality of the object - if hasattr(self, '_dimension') and self._dimension != "undefined": - rstr += indent + " " + self._dimension + " \n" - - if self._default != None and issubclass(self.__class__, InputAttribute): - #We only print out the default if it has a well defined value. - #For classes such as InputCell, self._default is not the value, - #instead it is an object that is stored, putting the default value in - #self.value. For this reason we print out self.value at this stage, - #and not self._default - rstr += indent + " " + self.pprint(self.value, indent=indent, latex=False) + "\n" - if show_attribs: - for a in self.attribs: - if not (a == "units" and self._dimension == "undefined"): - if self.__dict__[a]._default is not None: - rstr += indent + " <" + a + "_default>" + self.pprint(self.__dict__[a]._default, indent=indent, latex=False) + "\n" - - #prints out valid options, if required. - if hasattr(self, "_valid"): - if self._valid is not None: - rstr += indent + " " + str(self._valid) + " \n" - if show_attribs: - for a in self.attribs: - if not (a == "units" and self._dimension == "undefined"): - if hasattr(self.__dict__[a], "_valid"): - if self.__dict__[a]._valid is not None: - rstr += indent + " <" + a + "_options> " + str(self.__dict__[a]._valid) + " \n" - - #if possible, prints out the type of data that is being used - if issubclass(self.__class__, InputAttribute): - rstr += indent + " " + self.type_print(self.type) + " \n" - if show_attribs: - for a in self.attribs: - if not (a == "units" and self._dimension == "undefined"): - rstr += indent + " <" + a + "_dtype> " + self.type_print(self.__dict__[a].type) + " \n" - - #repeats the above instructions for any fields or dynamic tags. - #these will only be printed if their level in the hierarchy is not above - #the user specified limit. - if show_fields: - for f in self.fields: - rstr += self.__dict__[f].help_xml(f, " " + indent, level+1, stop_level) - for f, v in self.dynamic.iteritems(): - #we must create the object manually, as dynamic objects are - #not automatically added to the input object's dictionary - dummy_obj = v[0](**v[1]) - rstr += dummy_obj.help_xml(f, " " + indent, level+1, stop_level) - - rstr += indent + "\n" - return rstr - - -class InputAttribute(Input): - """Class for handling attribute data. - - Has the methods for dealing with attribute data of the form: - ..., where data is just a value. Takes the data and - converts it to the required data_type, so that it can be used in the - simulation. - - Attributes: - type: Data type of the data. - value: Value of data. Also specifies data type if type is None. - _valid: An optional list of valid options. - """ - - def __init__(self, help=None, default=None, dtype=None, options=None): - """Initializes InputAttribute. - - Args: - help: A help string. - default: A default value. - dtype: An optional data type. Defaults to None. - options: An optional list of valid options. - """ - - if not dtype is None: - self.type = dtype - else: - raise TypeError("You must provide dtype") - - super(InputAttribute,self).__init__(help, default) - - if options is not None: - self._valid = options - if not default is None and not self._default in self._valid: - #This makes sure that the programmer has set the default value - #so that it is a valid value. - raise ValueError("Default value '" + str(self._default) + "' not in option list " + str(self._valid)+ "\n" + self._help) - else: - self._valid = None - - def parse(self, text=""): - """Reads the data for a single attribute value from an xml file. - - Args: - text: The data held between the start and end tags. - """ - - super(InputAttribute, self).parse(text=text) - - self.value = read_type(self.type, self._text) - - def store(self, value): - """Stores the input data. - - Args: - value: The raw data to be stored. - """ - super(InputAttribute,self).store(value) - self.value = value - - def fetch(self): - """Returns the stored data.""" - - super(InputAttribute,self).fetch() - return self.value - - def check(self): - """Function to check for input errors. - - Raises: - ValueError: Raised if the value chosen is not one of the valid options. - """ - - super(InputAttribute,self).check() - if not (self._valid is None or self.value in self._valid): - #This checks that the user has set the value to a valid value. - raise ValueError(str(self.value) + " is not a valid option (" + str(self._valid) + ")") - - def write(self, name=""): - """Writes data in xml file format. - - Writes the attribute data in the appropriate format. - - Args: - name: An optional string giving the attribute name. Defaults to "". - - Returns: - A string giving the stored value in the appropriate format. - """ - - return name + "='" + write_type(self.type, self.value) + "'" - - -class InputValue(InputAttribute): - """Scalar class for input handling. - - Has the methods for dealing with simple data tags of the form: - data , where data is just a value. Takes the data and - converts it to the required data_type, so that it can be used in the - simulation. - - Attributes: - units: The units that the input data is given in. - _dimension: The dimensionality of the data. - """ - - default_dimension = "undefined" - default_units = "" - - attribs= { "units" : ( InputAttribute, { "dtype" : str, "help" : "The units the input data is given in.", "default" : default_units } ) } - - def __init__(self, help=None, default=None, dtype=None, options=None, dimension=None): - """Initializes InputValue. - - Args: - help: A help string. - dimension: The dimensionality of the value. - default: A default value. - dtype: An optional data type. Defaults to None. - options: An optional list of valid options. - """ - - # a note on units handling: - # 1) units are only processed at parse/fetch time: - # internally EVERYTHING is in internal units - # 2) if one adds an explicit "units" attribute to a derived class, - # the internal units handling will be just ignored - if dimension is None: - self._dimension = self.default_dimension - else: - self._dimension = dimension - - super(InputValue,self).__init__(help, default, dtype, options) - - def store(self, value, units=""): - """Converts the data to the appropriate data type and units and stores it. - - Args: - value: The raw data to be stored. - units: Optional string giving the units that the data should be stored - in. - """ - - super(InputValue,self).store(value) - - if units != "": - self.units.store(units) #User can define in the code the units to be - #printed - - self.value = value - if self._dimension != "undefined": - self.value *= unit_to_user(self._dimension, units, 1.0) - - def fetch(self): - """Returns the stored data in the user defined units.""" - - super(InputValue,self).fetch() - - rval = self.value - if self._dimension != "undefined": - rval *= unit_to_internal(self._dimension, self.units.fetch(), 1.0) - return rval - - def write(self, name="", indent=""): - """Writes data in xml file format. - - Writes the data in the appropriate format between appropriate tags. - - Args: - name: An optional string giving the tag name. Defaults to "". - indent: An optional string giving the string to be added to the start - of the line, so usually a number of tabs. Defaults to "". - - Returns: - A string giving the stored value in the appropriate xml format. - """ - - return Input.write(self, name=name, indent=indent, text=write_type(self.type, self.value)) - - def parse(self, xml=None, text=""): - """Reads the data for a single value from an xml file. - - Args: - xml: An xml_node object containing the all the data for the parent - tag. - text: The data held between the start and end tags. - """ - - Input.parse(self, xml=xml, text=text) - self.value = read_type(self.type, self._text) - - -ELPERLINE = 5 -class InputArray(InputValue): - """Array class for input handling. - - Has the methods for dealing with simple data tags of the form: - data , where data is an array - of the form [data[0], data[1], ... , data[length]]. - - Takes the data and converts it to the required data type, - so that it can be used in the simulation. Also holds the shape of the array, - so that we can use a simple 1D list of data to specify a multi-dimensional - array. - - Attributes: - shape: The shape of the array. - """ - - attribs = copy(InputValue.attribs) - attribs["shape"] = (InputAttribute, {"dtype": tuple, "help": "The shape of the array.", "default": (0,)}) - - def __init__(self, help=None, default=None, dtype=None, dimension=None): - """Initializes InputArray. - - Args: - help: A help string. - dimension: The dimensionality of the value. - default: A default value. - dtype: An optional data type. Defaults to None. - """ - - super(InputArray,self).__init__(help, default, dtype, dimension=dimension) - - def store(self, value, units=""): - """Converts the data to the appropriate data type, shape and units and - stores it. - - Args: - value: The raw data to be stored. - units: Optional string giving the units that the data should be stored - in. - """ - - super(InputArray,self).store(value=np.array(value, dtype=self.type).flatten().copy(), units=units) - self.shape.store(value.shape) - - #if the shape is not specified, assume the array is linear. - if self.shape.fetch() == (0,): - self.shape.store((len(self.value),)) - - def fetch(self): - """Returns the stored data in the user defined units.""" - - value = super(InputArray,self).fetch() - - #if the shape is not specified, assume the array is linear. - if self.shape.fetch() == (0,): - value = np.resize(self.value,0).copy() - else: - value = self.value.reshape(self.shape.fetch()).copy() - - return value - - def write(self, name="", indent=""): - """Writes data in xml file format. - - Writes the data in the appropriate format between appropriate tags. Note - that only ELPERLINE values are printed on each line if there are more - than this in the array. If the values are floats, or another data type - with a fixed width of data output, then they are aligned in columns. - - Args: - name: An optional string giving the tag name. Defaults to "". - indent: An optional string giving the string to be added to the start - of the line, so usually a number of tabs. Defaults to "". - - Returns: - A string giving the stored value in the appropriate xml format. - """ - - rstr = "" - if (len(self.value) > ELPERLINE): - rstr += "\n" + indent + " [ " - else: - rstr += " [ " #inlines the array if it is small enough - - for i, v in enumerate(self.value): - if (len(self.value) > ELPERLINE and i > 0 and i%ELPERLINE == 0): - rstr += "\n" + indent + " " - rstr += write_type(self.type, v) + ", " - - rstr = rstr.rstrip(", ") #get rid of trailing commas - if (len(self.value) > ELPERLINE): - rstr += " ]\n" - else: - rstr += " ] " - - return Input.write(self, name=name, indent=indent, text=rstr) - - def parse(self, xml=None, text=""): - """Reads the data for an array from an xml file. - - Args: - xml: An xml_node object containing the all the data for the parent - tag. - text: The data held between the start and end tags. - """ - - Input.parse(self, xml=xml, text=text) - self.value = read_array(self.type, self._text) - - #if the shape is not specified, assume the array is linear. - if self.shape.fetch() == (0,): - self.shape.store((len(self.value),)) diff --git a/tools/i-pi/ipi/utils/io/README b/tools/i-pi/ipi/utils/io/README deleted file mode 100644 index d70ff09ddd..0000000000 --- a/tools/i-pi/ipi/utils/io/README +++ /dev/null @@ -1,12 +0,0 @@ - -- IO functions directory -- - - * This is the directory containing input/output functions. - - * Files: - - io_binary.py: Contains the functions to write output in binary format. - - io_pdb.py: Contains the functions to read pdb structure files and to - create pdb trajectory output files. - - io_xml.py: Contains the functions used to read the xml input file and - to format the restart output file. - - io_xyz.py: Contains the functions to read xyz structure files and to - create xyz trajectory output files. diff --git a/tools/i-pi/ipi/utils/io/__init__.py b/tools/i-pi/ipi/utils/io/__init__.py deleted file mode 100644 index 01615a0d57..0000000000 --- a/tools/i-pi/ipi/utils/io/__init__.py +++ /dev/null @@ -1 +0,0 @@ -__all__ = [ "io_xml", "io_pdb" , "io_xyz", "io_binary" ] diff --git a/tools/i-pi/ipi/utils/io/io_binary.py b/tools/i-pi/ipi/utils/io/io_binary.py deleted file mode 100644 index 6e8fbd8346..0000000000 --- a/tools/i-pi/ipi/utils/io/io_binary.py +++ /dev/null @@ -1,47 +0,0 @@ -"""Contains the functions used to print the trajectories and read input -configurations (or even full status dump) as unformatted binary. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Functions: - print_bin: Prints an atomic configuration. -""" - -__all__ = ['print_bin'] - -import os -import numpy as np -import math, sys -from ipi.utils.depend import depstrip - -def print_bin(atoms, cell, filedesc = sys.stdout, title=""): - """Prints the centroid configurations, into a binary file. - - Args: - beads: An atoms object giving the centroid positions. - cell: A cell object giving the system box. - filedesc: An open writable file object. Defaults to standard output. - title: This gives a string to be appended to the comment line. - """ - - buff = filedesc # .buffer - cell.h.tofile(buff) - nat = np.asarray([atoms.natoms]) - nat.tofile(buff) - atoms.names.tofile(buff) - atoms.q.tofile(buff) - diff --git a/tools/i-pi/ipi/utils/io/io_pdb.py b/tools/i-pi/ipi/utils/io/io_pdb.py deleted file mode 100644 index b3ce8fc202..0000000000 --- a/tools/i-pi/ipi/utils/io/io_pdb.py +++ /dev/null @@ -1,173 +0,0 @@ -"""Contains the functions used to print the trajectories and read input -configurations with pdb formatting. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Functions: - print_pdb_path: Prints all the bead configurations, and shows the ring - polymer connectivity. - print_pdb: Prints the centroid configurations. - read_pdb: Reads the cell parameters and atom configurations from a pdb file. -""" - -__all__ = ['print_pdb_path', 'print_pdb', 'read_pdb'] - -import numpy as np -import sys -import ipi.utils.mathtools as mt -from ipi.utils.depend import depstrip -from ipi.engine.cell import Cell -from ipi.engine.atoms import Atoms -from ipi.utils.units import * - -def print_pdb_path(beads, cell, filedesc = sys.stdout): - """Prints all the bead configurations, into a pdb formatted file. - - Prints the ring polymer springs as well as the bead positions using the - CONECT command. Also prints the cell parameters in standard pdb form. Note - that the angles are in degrees. - - Args: - beads: A beads object giving the bead positions. - cell: A cell object giving the system box. - filedesc: An open writable file object. Defaults to standard output. - """ - - a, b, c, alpha, beta, gamma = mt.h2abc_deg(cell.h) - - z = 1 #What even is this parameter? - filedesc.write("CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f%s%4i\n" % (a, b, c, alpha, beta, gamma, " P 1 ", z)) - - natoms = beads.natoms - nbeads = beads.nbeads - for j in range(nbeads): - for i in range(natoms): - qs = depstrip(beads.q) - lab = depstrip(beads.names) - filedesc.write("ATOM %5i %4s%1s%3s %1s%4i%1s %8.3f%8.3f%8.3f%6.2f%6.2f %2s%2i\n" % (j*natoms+i+1, lab[i],' ',' 1',' ',1,' ', qs[j][3*i], qs[j][3*i+1], qs[j][3*i+2],0.0,0.0,' ',0)) - - if nbeads > 1: - for i in range(natoms): - filedesc.write("CONECT%5i%5i\n" % (i+1, (nbeads-1)*natoms+i+1)) - for j in range(nbeads-1): - for i in range(natoms): - filedesc.write("CONECT%5i%5i\n" % (j*natoms+i+1, (j+1)*natoms+i+1)) - - filedesc.write("END\n") - -def print_pdb(atoms, cell, filedesc = sys.stdout, title=""): - """Prints the atom configurations, into a pdb formatted file. - - Also prints the cell parameters in standard pdb form. Note - that the angles are in degrees. - - Args: - atoms: An atoms object giving the atom positions. - cell: A cell object giving the system box. - filedesc: An open writable file object. Defaults to standard output. - title: An optional string of max. 70 characters. - """ - - - if title != "" : - filedesc.write("TITLE %70s\n" % (title)) - - a, b, c, alpha, beta, gamma = mt.h2abc_deg(cell.h) - - z = 1 - filedesc.write("CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f%s%4i\n" % (a, b, c, alpha, beta, gamma, " P 1 ", z)) - - natoms = atoms.natoms - qs = depstrip(atoms.q) - lab = depstrip(atoms.names) - for i in range(natoms): - filedesc.write("ATOM %5i %4s%1s%3s %1s%4i%1s %8.3f%8.3f%8.3f%6.2f%6.2f %2s%2i\n" % (i+1, lab[i], ' ', ' 1', ' ', 1, ' ', qs[3*i], qs[3*i+1], qs[3*i+2], 0.0, 0.0, ' ', 0)) - - filedesc.write("END\n") - -def read_pdb(filedesc): - """Takes a pdb-style file and creates an Atoms and Cell object. - - Args: - filedesc: An open readable file object from a pdb formatted file. - - Returns: - An Atoms object with the appropriate atom labels, masses and positions, - and a Cell object with the appropriate cell dimensions and an estimate - of a reasonable cell mass. - """ - - header = filedesc.readline() - if "TITLE" in header: header = filedesc.readline() # skip the comment field - if header == "": - raise EOFError("End of file or empty header in PDB file") - - a = float(header[6:15]) - b = float(header[15:24]) - c = float(header[24:33]) - alpha = float(header[33:40]) - beta = float(header[40:47]) - gamma = float(header[47:54]) - alpha *= np.pi/180.0 - beta *= np.pi/180.0 - gamma *= np.pi/180.0 - h = mt.abc2h(a, b, c, alpha, beta, gamma) - cell = Cell(h) - - natoms = 0 - body = filedesc.readline() - qatoms = [] - names = [] - masses = [] - while (body.strip() != "" and body.strip() != "END"): - natoms += 1 - name = body[12:16].strip() - names.append(name) - masses.append(Elements.mass(name)) - x = float(body[31:39]) - y = float(body[39:47]) - z = float(body[47:55]) - qatoms.append(x) - qatoms.append(y) - qatoms.append(z) - - body = filedesc.readline() - - atoms = Atoms(natoms) - atoms.q = np.asarray(qatoms) - atoms.names = np.asarray(names,dtype='|S4') - atoms.m = np.asarray(masses) - - return atoms, cell - -def iter_pdb(filedesc): - """Takes a pdb-style file and yields one Atoms, Cell tuple after another. - - Args: - filedesc: An open readable file object from a pdb formatted file. - - Returns: - Generator over the pdb trajectory, that yields - (Atoms, Cell) tuple with the appropriate atom labels, masses and positions. - """ - - try: - while 1: - atoms, cell = read_pdb(filedesc) - yield atoms, cell - except EOFError: - pass diff --git a/tools/i-pi/ipi/utils/io/io_xml.py b/tools/i-pi/ipi/utils/io/io_xml.py deleted file mode 100644 index 961a398848..0000000000 --- a/tools/i-pi/ipi/utils/io/io_xml.py +++ /dev/null @@ -1,520 +0,0 @@ -"""Contains the functions used to read the input file and print the checkpoint -files with xml formatting. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Functions: - xml_node: Class to handle a particular xml tag. - xml_handler: Class giving general xml data reading methods. - xml_parse_string: Parses a string made from a section of a xml input file. - xml_parse_file: Parses an entire xml input file. - read_type: Reads a string and outputs data of a specified type. - read_float: Reads a string and outputs a float. - read_int: Reads a string and outputs an integer. - read_bool: Reads a string and outputs a boolean. - read_list: Reads a string and outputs a list. - read_array: Reads a string and outputs an array. - read_tuple: Reads a string and outputs a tuple. - read_dict: Reads a string and outputs a dictionary. - write_type: Writes a string from data of a specified type. - write_list: Writes a string from a list. - write_tuple: Writes a string from a tuple. - write_float: Writes a string from a float. - write_bool: Writes a string from a boolean. - write_dict: Writes a string from a dictionary. -""" - -__all__ = ['xml_node', 'xml_handler', 'xml_parse_string', 'xml_parse_file', - 'read_type', 'read_float', 'read_int', 'read_bool', 'read_list', - 'read_array', 'read_tuple', 'read_dict', 'write_type', 'write_list', - 'write_tuple', 'write_float', 'write_bool', 'write_dict'] - -from xml.sax import parseString, parse -from xml.sax.handler import ContentHandler -import numpy as np -import string - -class xml_node(object): - """Class to handle a particular xml tag. - - Tags are generally written in the form - main_data . This class holds - tag_name, attrib_data and main_data separately so they can be used to - create the objects with the appropriate names and data. - - Attributes: - attribs: The attribute data for the tag. - fields: The rest of the data. - name: The tag name. - """ - - def __init__(self, attribs=None, name="", fields=None): - """Initializes xml_node. - - Args: - attribs: An optional dictionary giving attribute data. Defaults to {}. - fields: An optional dictionary holding all the data between the start - and end tags, including information about other nodes. - Defaults to {}. - name: An optional string giving the tag name. Defaults to ''. - """ - - if attribs is None: - attribs = {} - if fields is None: - fields = [] - - self.attribs = attribs - self.name = name - self.fields = fields - - -class xml_handler(ContentHandler): - """Class giving general xml_reading methods. - - Uses the standard python xml_reader to read the different kinds of data. - Keeps track of the heirarchial nature of an xml file by recording the level - of nesting, so that the correct data and attributes can be associated with - the correct tag name. - - Attributes: - root: An xml_node object for the root node. - open: The list of the tags that the parser is currently between the start - and end tags of. - level: The level of nesting that the parser is currently at. - buffer: A list of the data found between the tags at the different levels - of nesting. - """ - - def __init__(self): - """Initializes xml_handler.""" - - #root xml node with all the data - self.root = xml_node(name="root", fields=[]) - self.open = [self.root] - #current level of the hierarchy - self.level = 0 - #Holds all the data between each of the tags. - #If level = 1, then buffer[0] holds all the data collected between the - #root tags, and buffer[1] holds all the data collected between the - #first child tag. - self.buffer = [[""]] - - def startElement(self, name, attrs): - """Reads an opening tag. - - Adds the opening tag to the list of open tags, adds a new space in the - buffer, reads the appropriate attributes and adds a new level to the - hierarchy. - - Args: - name: The tag_name. - attrs: The attribute data. - """ - - #creates a new node - newnode = xml_node(attribs=dict((k,attrs[k]) for k in attrs.keys()), name=name, fields=[]) - #adds it to the list of open nodes - self.open.append(newnode) - #adds it to the list of fields of the parent tag - self.open[self.level].fields.append((name,newnode)) - #gets ready to read new data - self.buffer.append([""]) - self.level += 1 - - def characters(self, data): - """Reads data. - - Adds the data to the buffer of the current level of the hierarchy. - Data is read as a string, and needs to be converted to the required - type later. - - Args: - data: The data to be read. - """ - - self.buffer[self.level].append(data) - - def endElement(self, name): - """Reads a closing tag. - - Once all the data has been read, and the closing tag found, the buffer - is read into the appropriate field. - - Args: - name: The tag_name. - """ - - #all the text found between the tags stored in the appropriate xml_node - #object - self.buffer[self.level] = ''.join(self.buffer[self.level]) - self.open[self.level].fields.append(("_text" , self.buffer[self.level])) - #'closes' the xml_node object, as we are no longer within its tags, so - #there is no more data to be added to it. - #Note that the xml_node is still held within the parent tag, so we - #no longer require this xml node object. - self.buffer.pop(self.level) - self.open.pop(self.level) - self.level -= 1 - -def xml_parse_string(buf): - """Parses a string made from a section of a xml input file. - - Args: - buf: A string in correct xml format. - - Returns: - A xml_node for the root node of the file. - """ - - myhandle = xml_handler() - parseString(buf, myhandle) - return myhandle.root - -def xml_parse_file(stream): - """Parses an entire xml input file. - - Args: - stream: A string describing a xml formatted file. - - Returns: - A xml_node for the root node of the file. - """ - - myhandle = xml_handler() - parse(stream, myhandle) - return myhandle.root - -def read_type(type, data): - """Reads a string and outputs data of a specified type. - - Args: - type: The data type of the target container. - data: The string to be read in. - - Raises: - TypeError: Raised if it tries to read into a data type that has not been - implemented. - - Returns: - An object of type type. - """ - - if not type in readtype_funcs: - raise TypeError("Conversion not available for given type") - return type(readtype_funcs[type](data)) - -def read_float(data): - """Reads a string and outputs a float. - - Args: - data: The string to be read in. - - Raises: - ValueError: Raised if the input data is not of the correct format. - - Returns: - A float. - """ - - return float(data) - -def read_int(data): - """Reads a string and outputs a integer. - - Args: - data: The string to be read in. - - Raises: - ValueError: Raised if the input data is not of the correct format. - - Returns: - An integer. - """ - - return int(data) - -def read_bool(data): - """Reads a string and outputs a boolean. - - Takes a string of the form 'true' or 'false', and returns the appropriate - boolean. - - Args: - data: The string to be read in. - - Raises: - ValueError: Raised if the string is not 'true' or 'false'. - - Returns: - A boolean. - """ - - - if data.strip().upper() == "TRUE": - return True - elif data.strip().upper() == "FALSE": - return False - else: - raise ValueError(data + " does not represent a bool value") - -def read_list(data, delims="[]", split=",", strip=" \n\t'"): - """Reads a formatted string and outputs a list. - - The string must be formatted in the correct way. - The start character must be delimiters[0], the end character - must be delimiters[1] and each element must be split along - the character split. Characters at the beginning or - end of each element in strip are ignored. The standard list format is of the - form '[array[0], array[1],..., array[n]]', which is used for actual lists. - Other formats are used for tuples and dictionaries. - - Args: - data: The string to be read in. '[]' by default. - delims: A string of two characters giving the first and last character of - the list format. ',' by default. - split: The character between different elements of the list format. - strip: Characters to be removed from the beginning and end of each - element. ' \n\t' by default. - - Raises: - ValueError: Raised if the input data is not of the correct format. - - Returns: - A list of strings. - """ - - try: - begin = data.index(delims[0]) - end = data.index(delims[1]) - except ValueError: - raise ValueError("Error in list syntax: could not locate delimiters") - - rlist = data[begin+1:end].split(split) - for i in range(len(rlist)): - rlist[i] = rlist[i].strip(strip) - - # handles empty lists correctly - if len(rlist) == 1 and rlist[0] == "": - rlist = [] - - return rlist - -def read_array(dtype, data): - """Reads a formatted string and outputs an array. - - The format is as for standard python arrays, which is - [array[0], array[1], ... , array[n]]. Note the use of comma separators, and - the use of square brackets. - - Args: - data: The string to be read in. - dtype: The data type of the elements of the target array. - - Raises: - ValueError: Raised if the input data is not of the correct format. - - Returns: - An array of data type dtype. - """ - - rlist = read_list(data) - for i in range(len(rlist)): - rlist[i] = read_type(dtype,rlist[i]) - - return np.array(rlist, dtype) - -def read_tuple(data, delims="()", split=",", strip=" \n\t'", arg_type=int): - """Reads a formatted string and outputs a tuple. - - The format is as for standard python tuples, which is - (tuple[0], tuple[1], ... , tuple[n]). Note the comma - separators, and the use of brackets. - - Args: - data: The string to be read in. - delims: A string of two characters giving the first and last character of - the list format. ',' by default. - split: The character between different elements of the list format. - strip: Characters to be removed from the beginning and end of each - element. ' \n\t' by default. - arg_type: The strings in the input will be converted, and a tuple - of ar_type will be returned. - - Raises: - ValueError: Raised if the input data is not of the correct format. - - Returns: - A tuple of elements of the specified data type. - """ - - rlist = read_list(data, delims=delims, split=split, strip=strip) - return tuple([arg_type(i) for i in rlist]) - -def read_dict(data, delims="{}", split=",", key_split=":", strip=" \n\t"): - """Reads a formatted string and outputs a dictionary. - - The format is as for standard python dictionaries, which is - {keyword[0]: arg[0], keyword[1]: arg[1], ... , keyword[n]: arg[n]}. Note the - comma separators, and the use of curly brackets. - - Args: - data: The string to be read in. - delims: A string of two characters giving the first and last character of - the list format. ',' by default. - split: The character between different elements of the list format. - key_split: The character between the key word and the value. - strip: Characters to be removed from the beginning and end of each - element. ' \n\t' by default. - - Raises: - ValueError: Raised if the input data is not of the correct format. - - Returns: - A dictionary of strings. - """ - - rlist = read_list(data, delims=delims, split=split, strip=strip) - def mystrip(data): - return data.strip(strip) - rdict = {} - for s in rlist: - rtuple = map(mystrip,s.split(key_split)) - if not len(rtuple) == 2: - raise ValueError("Format for a key:value format is wrong for item " + s) - rdict[rtuple[0]] = rtuple[1] - - return rdict - -readtype_funcs = {np.ndarray: read_array, dict: read_dict, float: read_float, int: read_int, bool: read_bool, str: string.strip, tuple: read_tuple, np.uint : read_int} - -def write_type(type, data): - """Writes a formatted string from a value of a specified type. - - Args: - type: The data type of the value. - data: The value to be read in. - - Raises: - TypeError: Raised if it tries to write from a data type that has not been - implemented. - - Returns: - A formatted string. - """ - - if not type in writetype_funcs: - raise TypeError("Conversion not available for given type") - return writetype_funcs[type](data) - -def write_list(data, delims="[]"): - """Writes a formatted string from a list. - - The format of the output is as for a standard python list, - [list[0], list[1],..., list[n]]. Note the space after the commas, and the - use of square brackets. - - Args: - data: The value to be read in. - delims: An optional string of two characters giving the first and last - character to be printed. Defaults to "[]". - - Returns: - A formatted string. - """ - - rstr = delims[0] - - for v in data: - rstr += str(v) + ", " - - rstr = rstr.rstrip(", ") - rstr += delims[1] - return rstr - -def write_tuple(data): - """Writes a formatted string from a tuple. - - The format of the output is as for a standard python tuple, - (tuple[0], tuple[1],..., tuple[n]). Note the space after the commas, and the - use of brackets. - - Args: - data: The value to be read in. - - Returns: - A formatted string. - """ - - return write_list(data, delims="()") - -def write_float(data): - """Writes a formatted string from a float. - - Floats are printed out in exponential format, to 8 decimal places and - filling up any spaces under 16 not used with spaces. - - For example 1.0 --> ' 1.00000000e+00' - - Args: - data: The value to be read in. - - Returns: - A formatted string. - """ - - return "%16.8e" % (data) - -def write_bool(data): - """Writes a formatted string from a float. - - Booleans are printed as a string of either ' true' or 'false'. Note that - both are printed out as exactly 5 characters. - - Args: - data: The value to be read in. - - Returns: - A formatted string. - """ - - return "%5.5s" % (str(data)) - -def write_dict(data, delims="{}"): - """Writes a formatted string from a dictionary. - - The format of the output is as for a standard python dictionary, - {keyword[0]: arg[0], keyword[1]: arg[1],..., keyword[n]: arg[n]}. Note the - space after the commas, and the use of curly brackets. - - Args: - data: The value to be read in. - delims: An optional string of two characters giving the first and last - character to be printed. Defaults to "{}". - - Returns: - A formatted string. - """ - - rstr = delims[0] - for v in data: - rstr += str(v) + ": " + str(data[v]) + ", " - rstr = rstr.strip(", ") - rstr += delims[1] - return rstr - -writetype_funcs = {float: write_float, dict: write_dict, int: str, bool: write_bool, str: string.strip, tuple: write_tuple, np.uint : str} diff --git a/tools/i-pi/ipi/utils/io/io_xyz.py b/tools/i-pi/ipi/utils/io/io_xyz.py deleted file mode 100644 index e5fe3e93b7..0000000000 --- a/tools/i-pi/ipi/utils/io/io_xyz.py +++ /dev/null @@ -1,145 +0,0 @@ -"""Contains the functions used to print the trajectories and read input -configurations with xyz formatting. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Functions: - print_xyz_path: Prints all the bead configurations. - print_xyz: Prints the centroid configurations. - read_xyz: Reads the cell parameters and atom configurations from a xyz file. -""" - -__all__ = ['print_xyz_path', 'print_xyz', 'read_xyz', 'iter_xyz'] - -import numpy as np -import math, sys -import ipi.utils.mathtools as mt -from ipi.utils.depend import depstrip -from ipi.engine.atoms import Atoms -from ipi.utils.units import * - -def print_xyz_path(beads, cell, filedesc = sys.stdout): - """Prints all the bead configurations, into a xyz formatted file. - - Prints all the replicas for each time step separately, rather than all at - once. - - Args: - beads: A beads object giving the bead positions. - cell: A cell object giving the system box. - filedesc: An open writable file object. Defaults to standard output. - """ - - a, b, c, alpha, beta, gamma = mt.h2abc_deg(cell.h) - - natoms = beads.natoms - nbeads = beads.nbeads - for j in range(nbeads): - filedesc.write("%d\n# bead: %d CELL(abcABC): %10.5f %10.5f %10.5f %10.5f %10.5f %10.5f \n" % (natoms, j, a, b, c, alpha, beta, gamma)) - for i in range(natoms): - qs = depstrip(beads.q) - lab = depstrip(beads.names) - filedesc.write("%8s %12.5e %12.5e %12.5e\n" % (lab[i], qs[j][3*i], qs[j][3*i+1], qs[j][3*i+2])) - -def print_xyz(atoms, cell, filedesc = sys.stdout, title=""): - """Prints the centroid configurations, into a xyz formatted file. - - Args: - atoms: An atoms object giving the centroid positions. - cell: A cell object giving the system box. - filedesc: An open writable file object. Defaults to standard output. - title: This gives a string to be appended to the comment line. - """ - - a, b, c, alpha, beta, gamma = mt.h2abc_deg(cell.h) - - natoms = atoms.natoms - filedesc.write("%d\n# CELL(abcABC): %10.5f %10.5f %10.5f %10.5f %10.5f %10.5f %s\n" % ( natoms, a, b, c, alpha, beta, gamma, title)) - # direct access to avoid unnecessary slow-down - qs = depstrip(atoms.q) - lab = depstrip(atoms.names) - for i in range(natoms): - filedesc.write("%8s %12.5e %12.5e %12.5e\n" % (lab[i], qs[3*i], qs[3*i+1], qs[3*i+2])) - -def read_xyz(filedesc): - """Takes a xyz-style file and creates an Atoms object. - - Args: - filedesc: An open readable file object from a xyz formatted file. - - Returns: - An Atoms object with the appropriate atom labels, masses and positions. - """ - - natoms = filedesc.readline() - if natoms == "": - raise EOFError("The file descriptor hit EOF.") - natoms = int(natoms) - comment = filedesc.readline() - - qatoms = [] - names = [] - masses = [] - iat = 0 - while (iat < natoms): - body = filedesc.readline() - if body.strip() == "": - break - body = body.split() - name = body[0] - names.append(name) - masses.append(Elements.mass(name)) - x = float(body[1]) - y = float(body[2]) - z = float(body[3]) - qatoms.append(x) - qatoms.append(y) - qatoms.append(z) - iat += 1 - - if natoms != len(names): - raise ValueError("The number of atom records does not match the header of the xyz file.") - - atoms = Atoms(natoms) -# for i in range(natoms): -# nat = atoms[i] -# nat.q = qatoms[i] -# nat.name = names[i] -# nat.m = Elements.mass(names[i]) - atoms.q = np.asarray(qatoms) - atoms.names = np.asarray(names, dtype='|S4') - atoms.m = np.asarray(masses) - - return atoms - -def iter_xyz(filedesc): - """Takes a xyz-style file and yields one Atoms object after another. - - Args: - filedesc: An open readable file object from a xyz formatted file. - - Returns: - Generator over the xyz trajectory, that yields - Atoms objects with the appropriate atom labels, masses and positions. - """ - - try: - while 1: - atoms = read_xyz(filedesc) - yield atoms - except EOFError: - pass diff --git a/tools/i-pi/ipi/utils/mathtools.py b/tools/i-pi/ipi/utils/mathtools.py deleted file mode 100644 index 767feca53f..0000000000 --- a/tools/i-pi/ipi/utils/mathtools.py +++ /dev/null @@ -1,343 +0,0 @@ -"""Contains simple algorithms. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Functions: - matrix_exp: Computes the exponential of a square matrix via a Taylor series. - stab_cholesky: A numerically stable version of the Cholesky decomposition. - h2abc: Takes the representation of the system box in terms of an upper - triangular matrix of column vectors, and returns the representation in - terms of the lattice vector lengths and the angles between them - in radians. - h2abc_deg: Takes the representation of the system box in terms of an upper - triangular matrix of column vectors, and returns the representation in - terms of the lattice vector lengths and the angles between them in - degrees. - abc2h: Takes the representation of the system box in terms of the lattice - vector lengths and the angles between them, and returns the - representation in terms of an upper triangular lattice vector matrix. - invert_ut3x3: Inverts a 3*3 upper triangular matrix. - det_ut3x3(h): Finds the determinant of a 3*3 upper triangular matrix. - eigensystem_ut3x3: Finds the eigenvector matrix and eigenvalues of a 3*3 - upper triangular matrix - exp_ut3x3: Computes the exponential of a 3*3 upper triangular matrix. - root_herm: Computes the square root of a positive-definite hermitian - matrix. - logsumlog: Routine to accumulate the logarithm of a sum -""" - -__all__ = ['matrix_exp', 'stab_cholesky', 'h2abc', 'h2abc_deg', 'abc2h', - 'invert_ut3x3', 'det_ut3x3', 'eigensystem_ut3x3', 'exp_ut3x3', - 'root_herm', 'logsumlog' ] - -import numpy as np -import math -from ipi.utils.messages import verbosity, warning - -def logsumlog(lasa, lbsb): - """Computes log(|A+B|) and sign(A+B) given log(|A|), log(|B|), - sign(A), sign(B). - - Args: - lasa: (log(|A|), sign(A)) as a tuple - lbsb: (log(|B|), sign(B)) as a tuple - - Returns: - (log(|A+B|), sign(A+B)) as a tuple - """ - - (la,sa) = lasa - (lb,sb) = lbsb - - if (la > lb): - sr = sa - lr = la + np.log(1.0 + sb*np.exp(lb-la)) - else: - sr = sb - lr = lb + np.log(1.0 + sa*np.exp(la-lb)) - - return (lr,sr) - -def matrix_exp(M, ntaylor=15, nsquare=15): - """Computes the exponential of a square matrix via a Taylor series. - - Calculates the matrix exponential by first calculating exp(M/(2**nsquare)), - then squaring the result the appropriate number of times. - - Args: - M: Matrix to be exponentiated. - ntaylor: Optional integer giving the number of terms in the Taylor series. - Defaults to 15. - nsquare: Optional integer giving how many times the original matrix will - be halved. Defaults to 15. - - Returns: - The matrix exponential of M. - """ - - n = M.shape[1] - tc = np.zeros(ntaylor+1) - tc[0] = 1.0 - for i in range(ntaylor): - tc[i+1] = tc[i]/(i+1) - - SM = np.copy(M)/2.0**nsquare - - EM = np.identity(n,float)*tc[ntaylor] - for i in range(ntaylor-1,-1,-1): - EM = np.dot(SM,EM) - EM += np.identity(n)*tc[i] - - for i in range(nsquare): - EM = np.dot(EM,EM) - return EM - -def stab_cholesky(M): - """ A numerically stable version of the Cholesky decomposition. - - Used in the GLE implementation. Since many of the matrices used in this - algorithm have very large and very small numbers in at once, to handle a - wide range of frequencies, a naive algorithm can end up having to calculate - the square root of a negative number, which breaks the algorithm. This is - due to numerical precision errors turning a very tiny positive eigenvalue - into a tiny negative value. - - Instead of this, an LDU decomposition is used, and any small negative numbers - in the diagonal D matrix are assumed to be due to numerical precision errors, - and so are replaced with zero. - - Args: - M: The matrix to be decomposed. - """ - - n = M.shape[1] - D = np.zeros(n,float) - L = np.zeros(M.shape,float) - for i in range(n): - L[i,i] = 1. - for j in range(i): - L[i,j] = M[i,j] - for k in range(j): - L[i,j] -= L[i,k]*L[j,k]*D[k] - if (not D[j] == 0.0): - L[i,j] = L[i,j]/D[j] - D[i] = M[i,i] - for k in range(i): - D[i] -= L[i,k]*L[i,k]*D[k] - - S = np.zeros(M.shape,float) - for i in range(n): - if (D[i]>0): - D[i] = math.sqrt(D[i]) - else: - warning("Zeroing negative element in stab-cholesky decomposition: " + str(D[i]), verbosity.low) - D[i] = 0 - for j in range(i+1): - S[i,j] += L[i,j]*D[j] - return S - -def h2abc(h): - """Returns a description of the cell in terms of the length of the - lattice vectors and the angles between them in radians. - - Args: - h: Cell matrix in upper triangular column vector form. - - Returns: - A list containing the lattice vector lengths and the angles between them. - """ - - a = float(h[0,0]) - b = math.sqrt(h[0,1]**2 + h[1,1]**2) - c = math.sqrt(h[0,2]**2 + h[1,2]**2 + h[2,2]**2) - gamma = math.acos(h[0,1]/b) - beta = math.acos(h[0,2]/c) - alpha = math.acos(np.dot(h[:,1], h[:,2])/(b*c)) - - return a, b, c, alpha, beta, gamma - -def h2abc_deg(h): - """Returns a description of the cell in terms of the length of the - lattice vectors and the angles between them in degrees. - - Args: - h: Cell matrix in upper triangular column vector form. - - Returns: - A list containing the lattice vector lengths and the angles between them - in degrees. - """ - - (a, b, c, alpha, beta, gamma) = h2abc(h) - return a, b, c, alpha*180/math.pi, beta*180/math.pi, gamma*180/math.pi - -def abc2h(a, b, c, alpha, beta, gamma): - """Returns a lattice vector matrix given a description in terms of the - lattice vector lengths and the angles in between. - - Args: - a: First cell vector length. - b: Second cell vector length. - c: Third cell vector length. - alpha: Angle between sides b and c in radians. - beta: Angle between sides a and c in radians. - gamma: Angle between sides b and a in radians. - - Returns: - An array giving the lattice vector matrix in upper triangular form. - """ - - h = np.zeros((3,3) ,float) - h[0,0] = a - h[0,1] = b*math.cos(gamma) - h[0,2] = c*math.cos(beta) - h[1,1] = b*math.sin(gamma) - h[1,2] = (b*c*math.cos(alpha) - h[0,1]*h[0,2])/h[1,1] - h[2,2] = math.sqrt(c**2 - h[0,2]**2 - h[1,2]**2) - return h - -def invert_ut3x3(h): - """Inverts a 3*3 upper triangular matrix. - - Args: - h: An upper triangular 3*3 matrix. - - Returns: - The inverse matrix of h. - """ - - ih = np.zeros((3,3), float) - for i in range(3): - ih[i,i] = 1.0/h[i,i] - ih[0,1] = -ih[0,0]*h[0,1]*ih[1,1] - ih[1,2] = -ih[1,1]*h[1,2]*ih[2,2] - ih[0,2] = -ih[1,2]*h[0,1]*ih[0,0] - ih[0,0]*h[0,2]*ih[2,2] - return ih - -def eigensystem_ut3x3(p): - """Finds the eigenvector matrix of a 3*3 upper-triangular matrix. - - Args: - p: An upper triangular 3*3 matrix. - - Returns: - An array giving the 3 eigenvalues of p, and the eigenvector matrix of p. - """ - - eigp = np.zeros((3,3), float) - eigvals = np.zeros(3, float) - - for i in range(3): - eigp[i,i] = 1 - eigp[0,1] = -p[0,1]/(p[0,0] - p[1,1]) - eigp[1,2] = -p[1,2]/(p[1,1] - p[2,2]) - eigp[0,2] = -(p[0,1]*p[1,2] - p[0,2]*p[1,1] + p[0,2]*p[2,2])/((p[0,0] - p[2,2])*(p[2,2] - p[1,1])) - - for i in range(3): - eigvals[i] = p[i,i] - return eigp, eigvals - -def det_ut3x3(h): - """Calculates the determinant of a 3*3 upper triangular matrix. - - Note that the volume of the system box when the lattice vector matrix is - expressed as a 3*3 upper triangular matrix is given by the determinant of - this matrix. - - Args: - h: An upper triangular 3*3 matrix. - - Returns: - The determinant of h. - """ - - return h[0,0]*h[1,1]*h[2,2] - -MINSERIES=1e-8 -def exp_ut3x3(h): - """Computes the matrix exponential for a 3x3 upper-triangular matrix. - - Note that for 3*3 upper triangular matrices this is the best method, as - it is stable. This is terms which become unstable as the - denominator tends to zero are calculated via a Taylor series in this limit. - - Args: - h: An upper triangular 3*3 matrix. - - Returns: - The matrix exponential of h. - """ - eh = np.zeros((3,3), float) - e00 = math.exp(h[0,0]) - e11 = math.exp(h[1,1]) - e22 = math.exp(h[2,2]) - eh[0,0] = e00 - eh[1,1] = e11 - eh[2,2] = e22 - - if (abs((h[0,0] - h[1,1])/h[0,0])>MINSERIES): - r01 = (e00 - e11)/(h[0,0] - h[1,1]) - else: - r01 = e00*(1 + (h[0,0] - h[1,1])*(0.5 + (h[0,0] - h[1,1])/6.0)) - if (abs((h[1,1] - h[2,2])/h[1,1])>MINSERIES): - r12 = (e11 - e22)/(h[1,1] - h[2,2]) - else: - r12 = e11*(1 + (h[1,1] - h[2,2])*(0.5 + (h[1,1] - h[2,2])/6.0)) - if (abs((h[2,2] - h[0,0])/h[2,2])>MINSERIES): - r02 = (e22 - e00)/(h[2,2] - h[0,0]) - else: - r02 = e22*(1 + (h[2,2] - h[0,0])*(0.5 + (h[2,2] - h[0,0])/6.0)) - - eh[0,1] = h[0,1]*r01 - eh[1,2] = h[1,2]*r12 - - eh[0,2] = h[0,2]*r02 - if (abs((h[2,2] - h[0,0])/h[2,2])>MINSERIES): - eh[0,2] += h[0,1]*h[0,2]*(r01 - r12)/(h[0,0] - h[2,2]) - elif (abs((h[1,1] - h[0,0])/h[1,1])>MINSERIES): - eh[0,2] += h[0,1]*h[0,2]*(r12 - r02)/(h[1,1] - h[0,0]) - elif (abs((h[1,1]-h[2,2])/h[1,1])>MINSERIES): - eh[0,2] += h[0,1]*h[0,2]*(r02 - r01)/(h[2,2] - h[1,1]) - else: - eh[0,2] += h[0,1]*h[0,2]*e00/24.0*(12.0 + 4*(h[1,1] + h[2,2] - 2*h[0,0]) + (h[1,1] - h[0,0])*(h[2,2] - h[0,0])) - - return eh - -def root_herm(A): - """Gives the square root of a hermitian matrix with real eigenvalues. - - Args: - A: A Hermitian matrix. - - Returns: - A matrix such that itself matrix multiplied by its transpose gives the - original matrix. - """ - - if not (abs(A.T - A) < 1e-10).all(): - raise ValueError("Non-Hermitian matrix passed to root_herm function") - eigvals, eigvecs = np.linalg.eigh(A) - ndgrs = len(eigvals) - diag = np.zeros((ndgrs,ndgrs)) - for i in range(ndgrs): - if eigvals[i] >= 0: - diag[i,i] = math.sqrt(eigvals[i]) - else: - warning("Zeroing negative element in matrix square root: " + str(eigvals[i]), verbosity.low) - diag[i,i] = 0 - return np.dot(eigvecs, np.dot(diag, eigvecs.T)) - diff --git a/tools/i-pi/ipi/utils/messages.py b/tools/i-pi/ipi/utils/messages.py deleted file mode 100644 index 928eb537a3..0000000000 --- a/tools/i-pi/ipi/utils/messages.py +++ /dev/null @@ -1,155 +0,0 @@ -"""Utility functions for outputting messages, diagnostics and errors' - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - Verbosity: Concise class to check the selected level of output - -Functions: - banner: Prints the program welcome "screen" - help: Prints the input syntax help - info: Prints some information to standard output, depending on the level of verbosity - warning: Same as info, but with a "!W!" prefix and optionally printing a stack trace -""" - -import traceback, sys - -__all__ = ['Verbosity', 'verbosity',' help', 'banner', 'info', 'warning'] - - -VERB_QUIET = 0 -VERB_LOW = 1 -VERB_MEDIUM = 2 -VERB_HIGH = 3 -VERB_DEBUG = 4 - -class Verbosity(object): - """Class used to determine what to print to standard output. - - Attributes: - level: Determines what level of output to print. - """ - - level = "low" - - def __getattr__(self, name): - """Determines whether a certain verbosity level is - less than or greater than the stored value. - - Used to decide whether or not a certain info or warning string - should be output. - - Args: - name: The verbosity level at which the info/warning string - will be output. - """ - - if name is "quiet": - return self.level >= VERB_QUIET - elif name is "low": - return self.level >= VERB_LOW - elif name is "medium": - return self.level >= VERB_MEDIUM - elif name is "high": - return self.level >= VERB_HIGH - elif name is "debug": - return self.level >= VERB_DEBUG - - def __setattr__(self, name, value): - """Sets the verbosity level - - Args: - name: The name of what to set. Should always be 'level'. - value: The value to set the verbosity to. - - Raises: - ValueError: Raised if either the name or the level is not - a valid option. - """ - - if name == "level": - if value == "quiet": - level = VERB_QUIET - elif value == "low": - level = VERB_LOW - elif value == "medium": - level = VERB_MEDIUM - elif value == "high": - level = VERB_HIGH - elif value == "debug": - level = VERB_DEBUG - else: - raise ValueError("Invalid verbosity level " + str(value) + " specified.") - super(Verbosity,self).__setattr__("level", level) - - -verbosity = Verbosity() - -def help(): - """Prints out a help string.""" - - print """usage: %s input """%sys.argv[0] - -def banner(): - """Prints out a banner.""" - - print """ - ____ ____ ____ ____ -/ \ / \ / \ / \ -| ################################# | -\__#_/ \____/ \____/ \_#__/ - # _ _______ _____ # - # (_) |_ __ \|_ _| # v. 1.0 - # __ ______ | |__) | | | # - Y [ ||______|| ___/ | | # A Python interface for (ab initio) - 0 0 | | _| |_ _| |_ # (path integral) molecular dynamics. - # [___] |_____| |_____| # - __#_ ____ ____ _#__ -/ # \ / \ / \ / # \ -| ################################# | -\____/ \____/ \____/ \____/ - - """ - - -def info(text="", show=True ): - """Prints a warning message. - - Args: - text: The text of the information message. - show: A boolean describing whether or not the message should be - printed. - """ - - if not show: - return - print text - -def warning(text="", show=True): - """Prints a warning message. - - Args: - text: The text of the information message. - show: A boolean describing whether or not the message should be - printed. - """ - - if not show: - return - if verbosity.debug: - traceback.print_stack(file=sys.stdout) - print " !W! " + text diff --git a/tools/i-pi/ipi/utils/nmtransform.py b/tools/i-pi/ipi/utils/nmtransform.py deleted file mode 100644 index a8c258d522..0000000000 --- a/tools/i-pi/ipi/utils/nmtransform.py +++ /dev/null @@ -1,283 +0,0 @@ -"""Contains functions for doing the inverse and forward normal mode transforms. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - nm_trans: Uses matrix multiplication to do normal mode transformations. - nm_rescale: Uses matrix multiplication to do ring polymer contraction - or expansion. - nm_fft: Uses fast-Fourier transforms to do normal modes transformations. - -Functions: - mk_nm_matrix: Makes a matrix to transform between the normal mode and bead - representations. - mk_rs_matrix: Makes a matrix to transform between one number of beads and - another. Higher normal modes in the case of an expansion are set to zero. -""" - -__all__ = ['nm_trans', 'nm_rescale', 'nm_fft'] - -import numpy as np -from ipi.utils.messages import verbosity, info - -def mk_nm_matrix(nbeads): - """Gets the matrix that transforms from the bead representation - to the normal mode representation. - - If we return from this function a matrix C, then we transform between the - bead and normal mode representation using q_nm = C . q_b, q_b = C.T . q_nm - - Args: - nbeads: The number of beads. - """ - - b2nm = np.zeros((nbeads,nbeads)) - b2nm[0,:] = np.sqrt(1.0) - for j in range(nbeads): - for i in range(1, nbeads/2+1): - b2nm[i,j] = np.sqrt(2.0)*np.cos(2*np.pi*j*i/float(nbeads)) - for i in range(nbeads/2+1, nbeads): - b2nm[i,j] = np.sqrt(2.0)*np.sin(2*np.pi*j*i/float(nbeads)) - if (nbeads%2) == 0: - b2nm[nbeads/2,0:nbeads:2] = 1.0 - b2nm[nbeads/2,1:nbeads:2] = -1.0 - return b2nm/np.sqrt(nbeads) - -def mk_rs_matrix(nb1, nb2): - """Gets the matrix that transforms a path with nb1 beads into one with - nb2 beads. - - If we return from this function a matrix T, then we transform between the - system with nb1 bead and the system of nb2 beads using q_2 = T . q_1 - - Args: - nb1: The initial number of beads. - nb2: The final number of beads. - """ - - if (nb1 == nb2): - return np.identity(nb1,float) - elif (nb1 > nb2): - b1_nm = mk_nm_matrix(nb1) - nm_b2 = mk_nm_matrix(nb2).T - - #builds the "reduction" matrix that picks the normal modes we want to keep - b1_b2 = np.zeros((nb2, nb1), float) - b1_b2[0,0] = 1.0 - for i in range(1, nb2/2+1): - b1_b2[i,i] = 1.0 - b1_b2[nb2-i, nb1-i] = 1.0 - if (nb2 % 2 == 0): - #if we are contracting down to an even number of beads, then we have to - #pick just one of the last degenerate modes to match onto the single - #stiffest mode in the new path - b1_b2[nb2/2, nb1-nb2/2] = 0.0 - - rs_b1_b2 = np.dot(nm_b2, np.dot(b1_b2, b1_nm)) - return rs_b1_b2*np.sqrt(float(nb2)/float(nb1)) - else: - return mk_rs_matrix(nb2, nb1).T*(float(nb2)/float(nb1)) - - -class nm_trans: - """Helper class to perform beads <--> normal modes transformation. - - Attributes: - _b2nm: The matrix to transform between the bead and normal mode - representations. - _nm2b: The matrix to transform between the normal mode and bead - representations. - """ - - def __init__(self, nbeads): - """Initializes nm_trans. - - Args: - nbeads: The number of beads. - """ - - self._b2nm = mk_nm_matrix(nbeads) - self._nm2b = self._b2nm.T - - def b2nm(self, q): - """Transforms a matrix to the normal mode representation. - - Args: - q: A matrix with nbeads rows, in the bead representation. - """ - - return np.dot(self._b2nm,q) - - def nm2b(self, q): - """Transforms a matrix to the bead representation. - - Args: - q: A matrix with nbeads rows, in the normal mode representation. - """ - - return np.dot(self._nm2b,q) - - -class nm_rescale: - """Helper class to rescale a ring polymer between different number of beads. - - Attributes: - _b1tob2: The matrix to transform between a ring polymer with 'nbeads1' - beads and another with 'nbeads2' beads. - _b2tob1: The matrix to transform between a ring polymer with 'nbeads2' - beads and another with 'nbeads1' beads. - """ - - def __init__(self, nbeads1, nbeads2): - """Initializes nm_rescale. - - Args: - nbeads1: The initial number of beads. - nbeads2: The rescaled number of beads. - """ - - self._b1tob2 = mk_rs_matrix(nbeads1,nbeads2) - self._b2tob1 = self._b1tob2.T*(float(nbeads1)/float(nbeads2)) - - def b1tob2(self, q): - """Transforms a matrix from one value of beads to another. - - Args: - q: A matrix with nbeads1 rows, in the bead representation. - """ - - return np.dot(self._b1tob2,q) - - def b2tob1(self, q): - """Transforms a matrix from one value of beads to another. - - Args: - q: A matrix with nbeads2 rows, in the bead representation. - """ - - return np.dot(self._b2tob1,q) - - - -class nm_fft: - """Helper class to perform beads <--> normal modes transformation - using Fast Fourier transforms. - - Attributes: - fft: The fast-Fourier transform function to transform between the - bead and normal mode representations. - ifft: The inverse fast-Fourier transform function to transform - between the normal mode and bead representations. - qdummy: A matrix to hold a copy of the bead positions to transform - them to the normal mode representation. - qnmdummy: A matrix to hold a copy of the normal modes to transform - them to the bead representation. - nbeads: The number of beads. - natoms: The number of atoms. - """ - - def __init__(self, nbeads, natoms): - """Initializes nm_trans. - - Args: - nbeads: The number of beads. - natoms: The number of atoms. - """ - - self.nbeads = nbeads - self.natoms = natoms - try: - import pyfftw - info("Import of PyFFTW successful", verbosity.medium) - self.qdummy = pyfftw.n_byte_align_empty((nbeads, 3*natoms), 16, 'float32') - self.qnmdummy = pyfftw.n_byte_align_empty((nbeads//2+1, 3*natoms), 16, 'complex64') - self.fft = pyfftw.FFTW(self.qdummy, self.qnmdummy, axes=(0,), direction='FFTW_FORWARD') - self.ifft = pyfftw.FFTW(self.qnmdummy, self.qdummy, axes=(0,), direction='FFTW_BACKWARD') - except ImportError: #Uses standard numpy fft library if nothing better - #is available - info("Import of PyFFTW unsuccessful, using NumPy library instead", verbosity.medium) - self.qdummy = np.zeros((nbeads,3*natoms), dtype='float32') - self.qnmdummy = np.zeros((nbeads//2+1,3*natoms), dtype='complex64') - def dummy_fft(self): - self.qnmdummy = np.fft.rfft(self.qdummy, axis=0) - def dummy_ifft(self): - self.qdummy = np.fft.irfft(self.qnmdummy, n=self.nbeads, axis=0) - self.fft = lambda: dummy_fft(self) - self.ifft = lambda: dummy_ifft(self) - - def b2nm(self, q): - """Transforms a matrix to the normal mode representation. - - Args: - q: A matrix with nbeads rows and 3*natoms columns, - in the bead representation. - """ - - if self.nbeads == 1: - return q - self.qdummy[:] = q - self.fft() - if self.nbeads == 2: - return self.qnmdummy.real/np.sqrt(self.nbeads) - - nmodes = self.nbeads/2 - - self.qnmdummy /= np.sqrt(self.nbeads) - qnm = np.zeros(q.shape) - qnm[0,:] = self.qnmdummy[0,:].real - - if self.nbeads % 2 == 0: - self.qnmdummy[1:-1,:] *= np.sqrt(2) - (qnm[1:nmodes,:], qnm[self.nbeads:nmodes:-1,:]) = (self.qnmdummy[1:-1,:].real, self.qnmdummy[1:-1,:].imag) - qnm[nmodes,:] = self.qnmdummy[nmodes,:].real - else: - self.qnmdummy[1:,:] *= np.sqrt(2) - (qnm[1:nmodes+1,:], qnm[self.nbeads:nmodes:-1,:]) = (self.qnmdummy[1:,:].real, self.qnmdummy[1:,:].imag) - - return qnm - - def nm2b(self, qnm): - """Transforms a matrix to the bead representation. - - Args: - qnm: A matrix with nbeads rows and 3*natoms columns, - in the normal mode representation. - """ - - if self.nbeads == 1: - return qnm - if self.nbeads == 2: - self.qnmdummy[:] = qnm - self.ifft() - return self.qdummy*np.sqrt(self.nbeads) - - nmodes = self.nbeads/2 - odd = self.nbeads - 2*nmodes # 0 if even, 1 if odd - - qnm_complex = np.zeros((nmodes+1, len(qnm[0,:])), complex) - qnm_complex[0,:] = qnm[0,:] - if not odd: - (qnm_complex[1:-1,:].real, qnm_complex[1:-1,:].imag) = (qnm[1:nmodes,:], qnm[self.nbeads:nmodes:-1,:]) - qnm_complex[1:-1,:] /= np.sqrt(2) - qnm_complex[nmodes,:] = qnm[nmodes,:] - else: - (qnm_complex[1:,:].real, qnm_complex[1:,:].imag) = (qnm[1:nmodes+1,:], qnm[self.nbeads:nmodes:-1,:]) - qnm_complex[1:,:] /= np.sqrt(2) - - self.qnmdummy[:] = qnm_complex - self.ifft() - return self.qdummy*np.sqrt(self.nbeads) diff --git a/tools/i-pi/ipi/utils/prng.py b/tools/i-pi/ipi/utils/prng.py deleted file mode 100644 index b6d9e6d21d..0000000000 --- a/tools/i-pi/ipi/utils/prng.py +++ /dev/null @@ -1,129 +0,0 @@ -"""Contains the classes used to generate pseudo-random numbers. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Allows the user to specify a seed for the random number generator. -These are used in initialising the velocities and in stochastic thermostats. -The state of the random number generator is kept track of, so that the if the -simulation is restarted from a checkpoint, we will see the same dynamics as if -it had not been stopped. - -Classes: - Random: An interface between the numpy.random module and the user. -""" - -__all__ = ['Random'] - -import numpy as np -import math - -class Random(object): - """Class to interface with the standard pseudo-random number generator. - - Initializes the standard numpy pseudo-random number generator from a seed - at the beginning of the simulation, and keeps track of the state so that - it can be output to the checkpoint files throughout the simulation. - - Attributes: - rng: The random number generator to be used. - seed: The seed number to start the generator. - state: A tuple of five objects giving the current state of the random - number generator. The first is the type of random number generator, - here 'MT19937', the second is an array of 624 integers, the third - is the current position in the array that is being read from, the - fourth gives whether it has a gaussian random number stored, and - the fifth is this stored Gaussian random number, or else the last - Gaussian random number returned. - """ - - def __init__(self, seed=12345, state=None): - """Initializes Random. - - Args: - seed: An optional seed giving an integer to initialize the state with. - state: An optional state tuple to initialize the state with. - """ - - self.rng = np.random.mtrand.RandomState(seed=seed) - self.seed = seed - if state is None: - self.rng.seed(seed) - else: - self.state = state - - def get_state(self): - """Interface to the standard get_state() function.""" - - return self.rng.get_state() - - def set_state(self, value): - """Interface to the standard set_state() function. - - Should only be used with states generated from another similar random - number generator, such as one from a previous run. - """ - - return self.rng.set_state(value) - - state=property(get_state, set_state) - - @property - def u(self): - """Interface to the standard random_sample() function. - - Returns: - A pseudo-random number from a uniform distribution from 0-1. - """ - - return self.rng.random_sample() - - @property - def g(self): - """Interface to the standard standard_normal() function. - - Returns: - A pseudo-random number from a normal Gaussian distribution. - """ - - return self.rng.standard_normal() - - def gamma(self, k, theta=1.0): - """Interface to the standard gamma() function. - - Args: - k: Shape parameter for the gamma distribution. - theta: Mean of the distribution. - - Returns: - A random number from a gamma distribution with a shape k and a - mean value theta. - """ - - return self.rng.gamma(k,theta) - - def gvec(self, shape): - """Interface to the standard_normal array function. - - Args: - shape: The shape of the array to be returned. - - Returns: - An array with the required shape where each element is taken from - a normal Gaussian distribution. - """ - - return self.rng.standard_normal(shape) diff --git a/tools/i-pi/ipi/utils/softexit.py b/tools/i-pi/ipi/utils/softexit.py deleted file mode 100644 index 5d22d9de6b..0000000000 --- a/tools/i-pi/ipi/utils/softexit.py +++ /dev/null @@ -1,73 +0,0 @@ -"""Utility functions for killing the wrapper softly. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - Softexit: Concise class to manage cleaning up in case of an emergency exit. -""" - -import traceback, sys -from ipi.utils.messages import verbosity, warning - -__all__ = ['Softexit', 'softexit'] - - -class Softexit(object): - """Class to deal with stopping a simulation half way through. - - Holds the functions used to clean up a simulation that has been - stopped early, either because of a SIGTERM signal or because the - user has added an EXIT file to the directory in which it is - running. This will then properly shut down the socket interface, - and print out a RESTART file for the appropriate time step. - - Attributes: - flist: A list of functions used to close down the socket - interface. - """ - - def __init__(self): - """Initializes SoftExit.""" - - self.flist = [] - - def register(self, func): - """Adds another function to flist. - - Args: - func: The function to be added to flist. - """ - - self.flist.append(func) - - def trigger(self, message=""): - """Halts the simulation. - - Prints out a warning message, then runs all the exit functions in flist - before terminating the simulation. - - Args: - message: The message to output to standard output. - """ - - if message != "": - warning("Soft exit has been requested with message: '" + message + "'. Cleaning up.", verbosity.low) - for f in self.flist: - f() - sys.exit() - -softexit = Softexit() diff --git a/tools/i-pi/ipi/utils/units.py b/tools/i-pi/ipi/utils/units.py deleted file mode 100644 index 93d05ea0f8..0000000000 --- a/tools/i-pi/ipi/utils/units.py +++ /dev/null @@ -1,358 +0,0 @@ -"""Contains fundamental constants in atomic units. - -Copyright (C) 2013, Joshua More and Michele Ceriotti - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see . - - -Classes: - Constants: Class whose members are fundamental constants. - Elements: Class which contains the mass of different elements - Units: Class which contains the methods needed to transform - between different systems of units. -""" - -import re -from ipi.utils.messages import verbosity, info - -__all__ = ['Constants', 'Elements', 'unit_to_internal', 'unit_to_user'] - - -class Constants: - """Class whose members are fundamental constants. - - Attributes: - kb: Boltzmann constant. - hbar: Reduced Planck's constant. - amu: Atomic mass unit. - """ - - kb = 1.0 - hbar = 1.0 - amu = 1822.8885 - - -class Elements(dict): - """Class which contains the mass of different elements. - - Attributes: - mass_list: A dictionary containing the masses of different elements. - Has the form {"label": Mass in a.m.u.}. Note that the generic "X" - label is assumed to be an electron. - """ - - mass_list={ - "X" : 1.0000/Constants.amu, - "H" : 1.00794, - "D" : 2.0141, - "Z" : 1.382943, #an interpolated H-D atom, based on y=1/sqrt(m) scaling - "H2" : 2.0160, - "He" : 4.002602, - "Li" : 6.9410, - "Be" : 9.012182, - "B" : 10.811, - "C" : 12.0107, - "N" : 14.00674, - "O" : 15.9994, - "F" : 18.998403, - "Ne" : 20.1797, - "Na" : 22.989770, - "Mg" : 24.3050, - "Al" : 26.981538, - "Si" : 28.0855, - "P" : 30.973761, - "S" : 32.066, - "Cl" : 35.4527, - "Ar" : 39.9480, - "K" : 39.0983, - "Ca" : 40.078, - "Sc" : 44.955910, - "Ti" : 47.867, - "V" : 50.9415, - "Cr" : 51.9961, - "Mn" : 54.938049, - "Fe" : 55.845, - "Co" : 58.933200, - "Ni" : 58.6934, - "Cu" : 63.546, - "Zn" : 65.39, - "Ga" : 69.723, - "Ge" : 72.61, - "As" : 74.92160, - "Se" : 78.96, - "Br" : 79.904, - "Kr" : 83.80, - "Rb" : 85.4678, - "Sr" : 87.62, - "Y" : 88.90585, - "Zr" : 91.224, - "Nb" : 92.90638, - "Mo" : 95.94, - "Tc" : 98, - "Ru" : 101.07, - "Rh" : 102.90550, - "Pd" : 106.42, - "Ag" : 107.8682, - "Cd" : 112.411, - "In" : 114.818, - "Sn" : 118.710, - "Sb" : 121.760, - "Te" : 127.60, - "I" : 126.90447, - "Xe" : 131.29, - "Cs" : 132.90545, - "Ba" : 137.327, - "La" : 138.9055, - "Ce" : 140.166, - "Pr" : 140.90765, - "Nd" : 144.24, - "Pm" : 145, - "Sm" : 150.36, - "Eu" : 151.964, - "Gd" : 157.25, - "Tb" : 158.92534, - "Dy" : 162.50, - "Ho" : 164.93032, - "Er" : 167.26, - "Tm" : 168.93241, - "Yb" : 173.04, - "Lu" : 174.967, - "Hf" : 178.49, - "Ta" : 180.9479, - "W" : 183.84, - "Re" : 186.207, - "Os" : 190.23, - "Ir" : 192.217, - "Pt" : 195.078, - "Au" : 196.96655, - "Hg" : 200.59, - "Tl" : 204.3833, - "Pb" : 207.2, - "Bi" : 208.98038, - "Po" : 209, - "At" : 210, - "Rn" : 222, - "Fr" : 223, - "Ra" : 226, - "Ac" : 227, - "Th" : 232.0381, - "Pa" : 231.03588, - "U" : 238.0289, - "Np" : 237, - "Pu" : 244, - "Am" : 243, - "Cm" : 247, - "Bk" : 247, - "Cf" : 251, - "Es" : 252, - "Fm" : 257, - "Md" : 258, - "No" : 259, - "Lr" : 262, - "Rf" : 267, - "Db" : 268, - "Sg" : 269, - "Bh" : 270, - "Hs" : 269, - "Mt" : 278, - "Ds" : 281, - "Rg" : 280, - "Cn" : 285, - "Uut" : 286, - "Fl" : 289, - "Uup" : 288, - "Lv" : 293, - "Uus" : 294, - "Uuo" : 294 - } - - @classmethod - def mass(cls, label): - """Function to access the mass_list attribute. - - Note that this does not require an instance of the Elements class to be - created, as this is a class method. Therefore using Elements.mass(label) - will give the mass of the element with the atomic symbol given by label. - - Args: - label: The atomic symbol of the atom whose mass is required. - - Returns: - A float giving the mass of the atom with atomic symbol label. - """ - - try: - return cls.mass_list[label]*Constants.amu - except KeyError: - info("Unknown element given, you must specify the mass", verbosity.low) - return -1.0 - -# these are the conversion FROM the unit stated to internal (atomic) units -UnitMap = { - "undefined": { - "" : 1.00 - }, - "energy": { - "" : 1.00, - "atomic_unit" : 1.00, - "electronvolt" : 0.036749326, - "j/mol" : 0.00000038087989, - "cal/mol" : 0.0000015946679, - "kelvin" : 3.1668152e-06 - }, - "temperature": { - "" : 1.00, - "atomic_unit" : 1.00, - "kelvin" : 3.1668152e-06 - }, - "time": { - "" : 1.00, - "atomic_unit" : 1.00, - "second" : 4.1341373e+16 - }, - "frequency" : { # NB Internally, ANGULAR frequencies are used. - "" : 1.00, - "atomic_unit" : 1.00, - "inversecm" : 4.5563353e-06, - "hertz*rad" : 2.4188843e-17, - "hertz" : 1.5198298e-16 - }, - "ms-momentum" : { # TODO fill up units here (mass-scaled momentum) - "" : 1.00, - "atomic_unit" : 1.00 - }, - "length" : { - "" : 1.00, - "atomic_unit" : 1.00, - "angstrom" : 1.8897261, - "meter" : 1.8897261e+10 - }, - "volume" : { - "" : 1.00, - "atomic_unit" : 1.00, - "angstrom3" : 6.748334231, - }, - "velocity": { - "" : 1.00, - "atomic_unit" : 1.00, - "m/s" : 4.5710289e-7 - }, - "momentum": { - "" : 1.00, - "atomic_unit" : 1.00 - }, - "mass": { - "" : 1.00, - "atomic_unit" : 1.00, - "dalton" : 1.00*Constants.amu, - "electronmass" : 1.00 - }, - "pressure" : { - "" : 1.00, - "atomic_unit" : 1.00, - "bar" : 3.398827377e-9, - "atmosphere" : 3.44386184e-9, - "pascal" : 3.398827377e-14 - }, - "density" : { - "" : 1.00, - "atomic_unit" : 1.00, - "g/cm3" : 162.67263 - }, - "force" : { - "" : 1.00, - "atomic_unit" : 1.00, - "newton" : 12137805 - } - -} - -# a list of magnitude prefixes -UnitPrefix = { - "" : 1.0, - "yotta" : 1e24, "zetta" : 1e21, "exa" : 1e18, "peta" : 1e15, - "tera" : 1e12, "giga" : 1e9, "mega" : 1e6, "kilo" : 1e3, - "milli" : 1e-3, "micro" : 1e-6, "nano" : 1e-9, "pico" : 1e-12, - "femto" : 1e-15, "atto" : 1e-18, "zepto" : 1e-21, "yocto" : 1e-24 -} - -# builds a RE to match prefix and split out the base unit -UnitPrefixRE = "" -for key in UnitPrefix: - UnitPrefixRE = UnitPrefixRE + key + "|" -UnitPrefixRE = " *(" + UnitPrefixRE[1:] + ")(.*) *" -UnitPrefixRE = re.compile(UnitPrefixRE) - -######################################################################## -# Atomic units are used EVERYWHERE internally. In order to quickly # -# interface with any "outside" unit, we set up a simple conversion # -# library. # -######################################################################## - -def unit_to_internal(family, unit, number): - """Converts a number of given dimensions and units into internal units. - - Args: - family: The dimensionality of the number. - unit: The units 'number' is originally in. - number: The value of the parameter in the units 'unit'. - - Returns: - The number in internal units. - - Raises: - ValueError: Raised if the user specified units aren't given in the - UnitMap dictionary. - IndexError: Raised if the programmer specified dimensionality for the - parameter isn't in UnitMap. Shouldn't happen, for obvious reasons. - TypeError: Raised if the prefix is correct, but the base unit is not, in - the user specified unit string. - """ - - if not (family == "number" or family in UnitMap): - raise IndexError(family + " is an undefined units kind.") - if family == "number": - return number - - - if unit == "": - prefix = "" - base = "" - else: - m = UnitPrefixRE.match(unit); - if m is None: - raise ValueError("Unit " + unit + " is not structured with a prefix+base syntax.") - prefix = m.group(1) - base = m.group(2) - - if not prefix in UnitPrefix: - raise TypeError(prefix + " is not a valid unit prefix.") - if not base in UnitMap[family]: - raise TypeError(base + " is an undefined unit for kind " + family + ".") - - return number*UnitMap[family][base]*UnitPrefix[prefix] - -def unit_to_user(family, unit, number): - """Converts a number of given dimensions from internal to user units. - - Args: - family: The dimensionality of the number. - unit: The units 'number' should be changed to. - number: The value of the parameter in internal units. - - Returns: - The number in the user specified units - """ - - return number/unit_to_internal(family, unit, 1.0) diff --git a/tools/i-pi/licenses/license_GPL.txt b/tools/i-pi/licenses/license_GPL.txt deleted file mode 100644 index 10926e87f1..0000000000 --- a/tools/i-pi/licenses/license_GPL.txt +++ /dev/null @@ -1,675 +0,0 @@ - GNU GENERAL PUBLIC LICENSE - Version 3, 29 June 2007 - - Copyright (C) 2007 Free Software Foundation, Inc. - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - - Preamble - - The GNU General Public License is a free, copyleft license for -software and other kinds of works. - - The licenses for most software and other practical works are designed -to take away your freedom to share and change the works. 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But first, please read -. - diff --git a/tools/i-pi/licenses/license_MIT.txt b/tools/i-pi/licenses/license_MIT.txt deleted file mode 100644 index 3a85b00ea7..0000000000 --- a/tools/i-pi/licenses/license_MIT.txt +++ /dev/null @@ -1,21 +0,0 @@ - MIT license - Modern Style with sublicense - -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. diff --git a/tools/i-pi/manual.pdf b/tools/i-pi/manual.pdf deleted file mode 100644 index b4a239d43f..0000000000 Binary files a/tools/i-pi/manual.pdf and /dev/null differ diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index b1469794bb..951b350edb 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -250,7 +250,9 @@ if(APPLE) elseif(MSVC) install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR}) install(FILES $ TYPE BIN) - install(FILES $ TYPE BIN) + if(BUILD_SHARED_LIBS) + install(FILES $ TYPE BIN) + endif() install(FILES $ TYPE BIN) # find path to VC++ init batch file get_filename_component(VC_COMPILER_DIR "${CMAKE_CXX_COMPILER}" DIRECTORY) @@ -262,7 +264,9 @@ elseif(MSVC) elseif((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR}) install(FILES $ TYPE BIN) - install(FILES $ TYPE BIN) + if(BUILD_SHARED_LIBS) + install(FILES $ TYPE BIN) + endif() install(FILES $ TYPE BIN) add_custom_target(zip COMMAND sh -vx ${LAMMPS_DIR}/cmake/packaging/build_windows_cross_zip.sh ${CMAKE_INSTALL_PREFIX} diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 4b0f7370dc..a78d891318 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -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); } } diff --git a/tools/swig/lammps.i b/tools/swig/lammps.i index b0670b40a4..d350966c2a 100644 --- a/tools/swig/lammps.i +++ b/tools/swig/lammps.i @@ -125,6 +125,7 @@ extern int lammps_get_mpi_comm(void *handle); extern int lammps_extract_setting(void *handle, const char *keyword); extern int lammps_extract_global_datatype(void *handle, const char *name); extern void *lammps_extract_global(void *handle, const char *name); +extern int lammps_map_atom(void *handle, const void *id); extern int lammps_extract_atom_datatype(void *handle, const char *name); extern void *lammps_extract_atom(void *handle, const char *name); @@ -310,6 +311,7 @@ extern int lammps_get_mpi_comm(void *handle); extern int lammps_extract_setting(void *handle, const char *keyword); extern int lammps_extract_global_datatype(void *handle, const char *name); extern void *lammps_extract_global(void *handle, const char *name); +extern int lammps_map_atom(void *handle, const void *id); extern int lammps_extract_atom_datatype(void *handle, const char *name); extern void *lammps_extract_atom(void *handle, const char *name); 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_objects.cpp b/unittest/c-library/test_library_objects.cpp new file mode 100644 index 0000000000..d224c76225 --- /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", NULL); + EXPECT_EQ(ptr, nullptr); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "one"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "one", NULL); + 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", NULL); + 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", NULL); + EXPECT_THAT((char *)ptr, StrEq("three")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "four1"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "four1", NULL); + EXPECT_THAT((char *)ptr, StrEq("1")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "four2"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "four2", NULL); + EXPECT_THAT((char *)ptr, StrEq("2")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "five1"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "five1", NULL); + EXPECT_THAT((char *)ptr, StrEq("001")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "five2"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "five2", NULL); + EXPECT_THAT((char *)ptr, StrEq("010")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "six"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "six", NULL); + EXPECT_THAT((char *)ptr, StrEq("one")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "seven"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "seven", NULL); + EXPECT_THAT((char *)ptr, StrEq(" 2.00")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "eight"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "eight", NULL); + EXPECT_THAT((char *)ptr, StrEq("")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "nine"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "nine", NULL); + EXPECT_THAT((char *)ptr, StrEq("one")); + + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten"), LMP_VAR_EQUAL); + ptr = lammps_extract_variable(lmp, "ten", NULL); + EXPECT_THAT(*(double *)ptr, 1.0); + lammps_free(ptr); + variable->internal_set(variable->find("ten"), 2.5); + ptr = lammps_extract_variable(lmp, "ten", NULL); + 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", NULL); + EXPECT_THAT((char *)ptr, StrEq("1")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten2"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "ten2", NULL); + EXPECT_THAT((char *)ptr, StrEq("1")); + EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten3"), LMP_VAR_STRING); + ptr = lammps_extract_variable(lmp, "ten3", NULL); + 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); + double *dptr = (double *)lammps_extract_variable(lmp, "ten4", NULL); + 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", NULL); + 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", NULL); + EXPECT_THAT(*(double *)ptr, 0.0); + lammps_free(ptr); + ptr = lammps_extract_variable(lmp, "islin", NULL); + 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_properties.cpp b/unittest/c-library/test_library_properties.cpp index 4f5cd97d1f..804853194b 100644 --- a/unittest/c-library/test_library_properties.cpp +++ b/unittest/c-library/test_library_properties.cpp @@ -1,7 +1,9 @@ // unit tests for checking and changing simulation properties through the library interface -#include "lammps.h" #include "library.h" + +#include "atom.h" +#include "lammps.h" #include "lmptype.h" #include "platform.h" #include @@ -14,6 +16,7 @@ #define STRINGIFY(val) XSTR(val) #define XSTR(val) #val +using ::LAMMPS_NS::Atom; using ::LAMMPS_NS::bigint; using ::LAMMPS_NS::tagint; using ::LAMMPS_NS::platform::path_join; @@ -400,6 +403,68 @@ TEST_F(LibraryProperties, global) EXPECT_DOUBLE_EQ(special_coul[1], 1.0); EXPECT_DOUBLE_EQ(special_coul[2], 1.0); EXPECT_DOUBLE_EQ(special_coul[3], 1.0); + + EXPECT_EQ(lammps_extract_global_datatype(lmp, "map_style"), LAMMPS_INT); +#if defined(LAMMPS_BIGBIG) + EXPECT_EQ(lammps_extract_global_datatype(lmp, "map_tag_max"), LAMMPS_BIGINT); +#else + EXPECT_EQ(lammps_extract_global_datatype(lmp, "map_tag_max"), LAMMPS_INT); +#endif + EXPECT_EQ(lammps_extract_global_datatype(lmp, "sametag"), LAMMPS_INT); + EXPECT_EQ(lammps_extract_global_datatype(lmp, "sortfreq"), LAMMPS_INT); + EXPECT_EQ(lammps_extract_global_datatype(lmp, "nextsort"), LAMMPS_BIGINT); + int *sametag = (int *)lammps_extract_global(lmp, "sametag"); + int map_style = *(int *)lammps_extract_global(lmp, "map_style"); + 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]); + int nextidx = sametag[idx]; + if (nextidx >= 0) { + EXPECT_EQ(sometags[i], tags[nextidx]); + } + } + + if (!verbose) ::testing::internal::CaptureStdout(); + lammps_command(lmp, "clear"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + map_style = *(int *)lammps_extract_global(lmp, "map_style"); + EXPECT_EQ(map_style, Atom::MAP_NONE); + sametag = (int *)lammps_extract_global(lmp, "sametag"); + EXPECT_EQ(sametag, nullptr); + if (!verbose) ::testing::internal::CaptureStdout(); + lammps_command(lmp, "atom_modify map yes"); + lammps_command(lmp, "region box block 0 1 0 1 0 1"); + lammps_command(lmp, "create_box 1 box"); + lammps_command(lmp, "mass 1 1.0"); + lammps_command(lmp, "run 0 post no"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + map_style = *(int *)lammps_extract_global(lmp, "map_style"); + EXPECT_EQ(map_style, Atom::MAP_YES); + if (!verbose) ::testing::internal::CaptureStdout(); + lammps_command(lmp, "clear"); + lammps_command(lmp, "atom_modify map hash"); + lammps_command(lmp, "region box block 0 1 0 1 0 1"); + lammps_command(lmp, "create_box 1 box"); + lammps_command(lmp, "mass 1 1.0"); + lammps_command(lmp, "run 0 post no"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + map_style = *(int *)lammps_extract_global(lmp, "map_style"); + EXPECT_EQ(map_style, Atom::MAP_HASH); + if (!verbose) ::testing::internal::CaptureStdout(); + lammps_command(lmp, "clear"); + lammps_command(lmp, "atom_modify map array"); + lammps_command(lmp, "region box block 0 1 0 1 0 1"); + lammps_command(lmp, "create_box 1 box"); + lammps_command(lmp, "mass 1 1.0"); + lammps_command(lmp, "run 0 post no"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + map_style = *(int *)lammps_extract_global(lmp, "map_style"); + EXPECT_EQ(map_style, Atom::MAP_ARRAY); }; TEST_F(LibraryProperties, neighlist) diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp index 6748867b4e..1826263dea 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("")); @@ -337,6 +338,13 @@ TEST_F(VariableTest, Expressions) command("variable vec1 vector \"[-2, 0, 1,2 ,3, 5 , 7\n]\""); command("variable vec2 vector v_vec1*0.5"); command("variable vec3 equal v_vec2[3]"); + command("variable vec4 vector '[1, 5, 2.5, -10, -5, 20, 120, 4, 3, 3]'"); + command("variable sort vector sort(v_vec4)"); + command("variable rsrt vector rsort(v_vec4)"); + command("variable max2 equal sort(v_vec4)[2]"); + command("variable rmax equal rsort(v_vec4)[1]"); + command("variable xxxl equal rsort(v_vec4)[11]"); + command("variable isrt vector sort(v_one)"); variable->set("dummy index 1 2"); END_HIDE_OUTPUT(); @@ -366,6 +374,10 @@ TEST_F(VariableTest, Expressions) EXPECT_THAT(variable->retrieve("vec1"), StrEq("[-2,0,1,2,3,5,7]")); EXPECT_THAT(variable->retrieve("vec2"), StrEq("[-1,0,0.5,1,1.5,2.5,3.5]")); ASSERT_DOUBLE_EQ(variable->compute_equal("v_vec3"), 0.5); + EXPECT_THAT(variable->retrieve("sort"), StrEq("[-10,-5,1,2.5,3,3,4,5,20,120]")); + EXPECT_THAT(variable->retrieve("rsrt"), StrEq("[120,20,5,4,3,3,2.5,1,-5,-10]")); + ASSERT_DOUBLE_EQ(variable->compute_equal("v_max2"), -5); + ASSERT_DOUBLE_EQ(variable->compute_equal("v_rmax"), 120); TEST_FAILURE(".*ERROR: Variable six: Invalid thermo keyword 'XXX' in variable formula.*", command("print \"${six}\"");); @@ -377,6 +389,10 @@ TEST_F(VariableTest, Expressions) command("print \"${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 vec4: index 11 exceeds vector size of 10.*", + command("print \"${xxxl}\"");); } TEST_F(VariableTest, Functions) diff --git a/unittest/cplusplus/test_advanced_utils.cpp b/unittest/cplusplus/test_advanced_utils.cpp index 0453ef0143..1da9500b35 100644 --- a/unittest/cplusplus/test_advanced_utils.cpp +++ b/unittest/cplusplus/test_advanced_utils.cpp @@ -110,17 +110,33 @@ TEST_F(Advanced_utils, expand_args) { atomic_system(); BEGIN_CAPTURE_OUTPUT(); - command("compute temp all temp"); - command("variable temp vector c_temp"); - command("variable step equal step"); - command("variable pe equal pe"); - command("variable pe equal pe"); - command("variable epair equal epair"); - command("compute gofr all rdf 20 1 1 1 2"); - command("fix 1 all ave/time 1 1 1 v_step v_pe v_epair"); - command("fix 2 all nve"); - command("run 1 post no"); + try { + command("compute temp all temp"); + command("variable temp vector c_temp"); + command("variable step equal step"); + command("variable pe equal pe"); + command("variable pe equal pe"); + command("variable epair equal epair"); + command("compute gofr all rdf 20 1 1 1 2"); + command("fix 1 all ave/time 1 1 1 v_step v_pe v_epair"); + command("fix 2 all nve"); + command("run 1 post no"); + } catch (LAMMPSAbortException &ae) { + fprintf(stderr, "LAMMPS Error: %s\n", ae.what()); + exit(2); + } catch (LAMMPSException &e) { + fprintf(stderr, "LAMMPS Error: %s\n", e.what()); + exit(3); + } catch (fmt::format_error &fe) { + fprintf(stderr, "fmt::format_error: %s\n", fe.what()); + exit(4); + } catch (std::exception &e) { + fprintf(stderr, "General exception: %s\n", e.what()); + exit(5); + } + auto output = END_CAPTURE_OUTPUT(); + if (verbose) std::cout << output << std::endl; char **args, **earg; constexpr int oarg = 9; diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 010fabd6e2..6e823b32fc 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } 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; diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index 185d28089e..eb6b0b488d 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } 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; diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index efc37b9e03..060dd040c2 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -136,8 +136,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } 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; diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 2d2c2fa0b8..64c56f3602 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; @@ -160,6 +161,13 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use for (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"; @@ -190,33 +198,31 @@ 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; + 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); } } @@ -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); + double *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); + double *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..c90d30c21a 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } 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; 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 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-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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-2.0845605296052469e-01 + 62 -2.1181153169676303e+00 9.6226604332888710e-01 -5.7042120154066434e-01 + 63 2.2161829432347631e+00 -7.0548049758710407e-01 -1.3062673143062038e+00 + 64 2.1263589729936818e+00 1.8281740261598369e+00 5.2543331430537403e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml b/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml new file mode 100644 index 0000000000..e75defbf16 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml @@ -0,0 +1,103 @@ +--- +lammps_version: 17 Apr 2024 +tags: +date_generated: Tue Jun 18 21:32:14 2024 +epsilon: 5e-13 +skip_tests: gpu intel kokkos_omp single +prerequisites: ! | + atom full + pair dpd/coul/slater/long + kspace ewald +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on + comm_modify vel yes +post_commands: ! | + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: dpd/coul/slater/long 100.0 8.0 11223344 1.0 8.0 +pair_coeff: ! | + * * 0.4 4.0 yes + 1 1 0.4 4.0 yes + 2 2 0.1 2.0 no + 2 4 0.1 1.0 + 3 3 0.4 3.2 yes + 4 4 0.3 3.1 yes + 5 5 0.3 3.1 yes +extract: ! | + cut_coul 0 + lamda 0 + a0 2 + gamma 2 +natoms: 29 +init_vdwl: 50.81607024833933 +init_coul: 246.30486150616926 +init_stress: ! |2- + 3.8847917252197334e+01 6.0909421169945198e+01 1.3177337627459440e+01 -2.5125674673037557e-01 -2.6831071031318483e+01 -1.5576430133730318e+01 +init_forces: ! |2 + 1 1.7431218673076398e+00 -3.3508607597652662e-01 -2.4777022847678101e+00 + 2 4.3303449895107429e+00 -4.7270196423904629e+00 8.9179383719117788e-01 + 3 -3.0026241136767506e-01 1.4898682537669559e+00 -2.9373470062765152e+00 + 4 5.2673340332969785e+00 -4.7092409943919726e+00 -1.4235077704192447e+00 + 5 -6.8022719083087080e-01 5.7354131392205714e+00 -3.4748110565769061e+00 + 6 -3.8215670358728731e+00 2.7445299161598462e+00 -2.7043379570240411e+00 + 7 -3.3428118289029851e+00 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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/python/python-commands.py b/unittest/python/python-commands.py index c9f16f6a71..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") @@ -609,6 +640,10 @@ create_atoms 1 single & self.lmp.command("special_bonds lj/coul 0.0 1.0 1.0") self.assertEqual(self.lmp.extract_global("special_lj"), [1.0, 0.0, 1.0, 1.0]) self.assertEqual(self.lmp.extract_global("special_coul"), [1.0, 0.0, 1.0, 1.0]) + self.assertEqual(self.lmp.extract_global("map_style"), 0) + self.assertEqual(self.lmp.extract_global("map_tag_max"), -1) + self.assertEqual(self.lmp.extract_global("sortfreq"), 1000) + self.assertEqual(self.lmp.extract_global("nextsort"), 0) # set and initialize r-RESPA self.lmp.command("run_style respa 3 5 2 pair 2 kspace 3") @@ -624,6 +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") @@ -660,6 +702,19 @@ create_atoms 1 single & self.assertEqual(vel[i][0:3],result[i][3]) self.assertEqual(self.lmp.decode_image_flags(img[i]), result[i][4]) + def test_map_atom(self): + self.lmp.command('shell cd ' + os.environ['TEST_INPUT_DIR']) + self.lmp.command("newton on on") + self.lmp.file("in.fourmol") + self.lmp.command("run 4 post no") + sometags = [1, 10, 25, 29] + tags = self.lmp.extract_atom("id") + sametag = self.lmp.extract_global("sametag") + for mytag in sometags: + myidx = self.lmp.map_atom(mytag) + self.assertEqual(mytag, tags[myidx]) + if sametag[myidx] < 0: continue + self.assertEqual(mytag, tags[sametag[myidx]]) ############################## if __name__ == "__main__": 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/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);